Entering Link 1 = C:\G09W\l1.exe PID= 1360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2010 ****************************************** %chk=F:\3rd year computational lab\Module 3\Cope Rearrangement\Ci anti\Ci anti s tructure 1st opt.chk %mem=250MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Ci anti structure 1st opt ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0815 5.3667 1.7714 H -0.6733 6.1928 2.1061 H 0.9286 5.2631 2.1087 C -0.3748 4.8663 -0.5085 H 0.2049 5.8271 -0.5296 H 0.2524 4.0925 -1.0257 C -1.6991 5.0488 -1.2732 H -2.3054 5.8216 -0.7411 H -2.258 4.0821 -1.2384 C -1.433 5.4726 -2.7296 C -1.8331 4.7538 -3.7696 H -0.8851 6.4183 -2.8372 H -1.6433 5.056 -4.8082 H -2.381 3.8081 -3.662 C -0.6069 4.451 0.9216 H -1.0674 3.5869 1.3531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0699 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3553 estimate D2E/DX2 ! ! R4 R(4,5) 1.1223 estimate D2E/DX2 ! ! R5 R(4,6) 1.1223 estimate D2E/DX2 ! ! R6 R(4,7) 1.5401 estimate D2E/DX2 ! ! R7 R(4,15) 1.5072 estimate D2E/DX2 ! ! R8 R(7,8) 1.1171 estimate D2E/DX2 ! ! R9 R(7,9) 1.1172 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.326 estimate D2E/DX2 ! ! R12 R(10,12) 1.0982 estimate D2E/DX2 ! ! R13 R(11,13) 1.0982 estimate D2E/DX2 ! ! R14 R(11,14) 1.0982 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8898 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.2266 estimate D2E/DX2 ! ! A3 A(3,1,15) 119.8836 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.0325 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4731 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4676 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4766 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4717 estimate D2E/DX2 ! ! A9 A(7,4,15) 111.8006 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.1897 estimate D2E/DX2 ! ! A11 A(4,7,9) 108.1906 estimate D2E/DX2 ! ! A12 A(4,7,10) 110.7085 estimate D2E/DX2 ! ! A13 A(8,7,9) 108.1946 estimate D2E/DX2 ! ! A14 A(8,7,10) 110.7242 estimate D2E/DX2 ! ! A15 A(9,7,10) 110.7344 estimate D2E/DX2 ! ! A16 A(7,10,11) 122.7122 estimate D2E/DX2 ! ! A17 A(7,10,12) 114.5723 estimate D2E/DX2 ! ! A18 A(11,10,12) 122.7155 estimate D2E/DX2 ! ! A19 A(10,11,13) 122.7123 estimate D2E/DX2 ! ! A20 A(10,11,14) 122.7155 estimate D2E/DX2 ! ! A21 A(13,11,14) 114.5722 estimate D2E/DX2 ! ! A22 A(1,15,4) 110.4322 estimate D2E/DX2 ! ! A23 A(1,15,16) 117.3627 estimate D2E/DX2 ! ! A24 A(4,15,16) 132.1791 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 89.5411 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -92.0873 estimate D2E/DX2 ! ! D3 D(3,1,15,4) -90.4577 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 87.9139 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -62.974 estimate D2E/DX2 ! ! D6 D(5,4,7,9) -179.9702 estimate D2E/DX2 ! ! D7 D(5,4,7,10) 58.5213 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 179.9871 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 62.9909 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -58.5175 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 58.5027 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -58.4935 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 179.9981 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 1.4831 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -176.5653 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 118.5159 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -59.5324 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -119.9968 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 61.9548 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 120.0025 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -59.9993 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -120.0077 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 59.9904 estimate D2E/DX2 ! ! D24 D(9,7,10,11) 0.0051 estimate D2E/DX2 ! ! D25 D(9,7,10,12) -179.9968 estimate D2E/DX2 ! ! D26 D(7,10,11,13) -179.9973 estimate D2E/DX2 ! ! D27 D(7,10,11,14) -0.002 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.0047 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081500 5.366700 1.771400 2 1 0 -0.673300 6.192800 2.106100 3 1 0 0.928600 5.263100 2.108700 4 6 0 -0.374800 4.866300 -0.508500 5 1 0 0.204900 5.827100 -0.529600 6 1 0 0.252400 4.092500 -1.025700 7 6 0 -1.699100 5.048800 -1.273200 8 1 0 -2.305400 5.821600 -0.741100 9 1 0 -2.258000 4.082100 -1.238400 10 6 0 -1.433000 5.472600 -2.729600 11 6 0 -1.833100 4.753800 -3.769600 12 1 0 -0.885100 6.418300 -2.837200 13 1 0 -1.643300 5.056000 -4.808200 14 1 0 -2.381000 3.808100 -3.662000 15 6 0 -0.606900 4.451000 0.921600 16 1 0 -1.067400 3.586900 1.353100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069903 0.000000 3 H 1.069956 1.852143 0.000000 4 C 2.352524 2.947005 2.950600 0.000000 5 H 2.364021 2.802122 2.793289 1.122334 0.000000 6 H 3.091738 3.882828 3.413505 1.122338 1.804774 7 C 3.462265 3.712232 4.288121 1.540079 2.187215 8 H 3.386048 3.302739 4.346497 2.166545 2.519200 9 H 3.930171 4.260517 4.769933 2.166602 3.100532 10 C 4.700720 4.947709 5.387967 2.533905 2.765572 11 C 5.843495 6.159522 6.514659 3.574083 3.975301 12 H 4.794875 4.952971 5.393137 2.844636 2.619663 13 H 6.769556 7.073949 7.382484 4.486925 4.724072 14 H 6.102358 6.471013 6.809659 3.884480 4.535986 15 C 1.355253 2.107443 2.103919 1.507160 2.158391 16 H 2.077176 2.740992 2.713779 2.362650 3.190894 6 7 8 9 10 6 H 0.000000 7 C 2.187263 0.000000 8 H 3.100504 1.117117 0.000000 9 H 2.519416 1.117179 1.809811 0.000000 10 C 2.765597 1.539973 2.199321 2.199498 0.000000 11 C 3.509361 2.517339 3.245778 2.653054 1.326029 12 H 3.159871 2.232537 2.601334 3.146243 1.098235 13 H 4.339276 3.535448 4.191160 3.750974 2.130343 14 H 3.737079 2.776813 3.548458 2.442139 2.130407 15 C 2.158448 2.523373 2.743723 2.743687 3.880383 16 H 2.766983 3.071424 3.303362 2.894585 4.511980 11 12 13 14 15 11 C 0.000000 12 H 2.130407 0.000000 13 H 1.098198 2.513080 0.000000 14 H 1.098235 3.119480 1.848034 0.000000 15 C 4.858252 4.251616 5.854123 4.956828 0.000000 16 H 5.309426 5.060501 6.360152 5.188998 1.070010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856218 -0.326527 0.122811 2 1 0 -3.004393 -0.694605 1.116418 3 1 0 -3.481256 -0.673744 -0.673163 4 6 0 -0.589536 -0.122479 -0.472914 5 1 0 -0.752642 -1.232846 -0.462126 6 1 0 -0.278482 0.153995 -1.515243 7 6 0 0.536990 0.240556 0.512473 8 1 0 0.205440 -0.042805 1.540934 9 1 0 0.680819 1.348099 0.485086 10 6 0 1.841694 -0.488027 0.140411 11 6 0 2.960274 0.155802 -0.163919 12 1 0 1.770780 -1.583947 0.147546 13 1 0 3.890684 -0.363768 -0.429290 14 1 0 3.031188 1.251722 -0.171055 15 6 0 -1.879483 0.578037 -0.131091 16 1 0 -2.144465 1.613725 -0.085737 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6968021 1.3942718 1.3693051 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 212.3034882507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.495427736 A.U. after 17 cycles Convg = 0.6077D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.18327 -11.17716 -11.17367 -11.17073 -11.16347 Alpha occ. eigenvalues -- -11.15452 -1.09566 -1.04707 -0.96534 -0.84812 Alpha occ. eigenvalues -- -0.75811 -0.74832 -0.64572 -0.61859 -0.60350 Alpha occ. eigenvalues -- -0.58870 -0.54756 -0.53767 -0.51578 -0.47313 Alpha occ. eigenvalues -- -0.46145 -0.36147 -0.23157 Alpha virt. eigenvalues -- 0.06804 0.18936 0.27821 0.28947 0.31274 Alpha virt. eigenvalues -- 0.31745 0.31958 0.33457 0.35618 0.36682 Alpha virt. eigenvalues -- 0.37555 0.39615 0.43620 0.48147 0.52180 Alpha virt. eigenvalues -- 0.55262 0.60262 0.87386 0.93167 0.94699 Alpha virt. eigenvalues -- 0.97993 0.99564 1.01297 1.02229 1.04177 Alpha virt. eigenvalues -- 1.06454 1.09687 1.10965 1.11842 1.15058 Alpha virt. eigenvalues -- 1.16962 1.17462 1.25195 1.30014 1.31039 Alpha virt. eigenvalues -- 1.34039 1.35473 1.36899 1.37687 1.38614 Alpha virt. eigenvalues -- 1.39708 1.41409 1.44913 1.61940 1.64194 Alpha virt. eigenvalues -- 1.73314 1.85793 2.03885 2.09873 2.19812 Alpha virt. eigenvalues -- 2.53512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.546331 0.372331 0.353744 -0.172719 0.002548 -0.001486 2 H 0.372331 0.514799 -0.036747 -0.005653 0.000834 -0.000041 3 H 0.353744 -0.036747 0.526559 0.011056 0.000121 0.000003 4 C -0.172719 -0.005653 0.011056 5.596332 0.395924 0.384988 5 H 0.002548 0.000834 0.000121 0.395924 0.485981 -0.023647 6 H -0.001486 -0.000041 0.000003 0.384988 -0.023647 0.475746 7 C 0.015370 0.000993 -0.000356 0.155738 -0.043840 -0.043978 8 H 0.000222 0.000236 -0.000005 -0.049026 -0.001347 0.002765 9 H 0.000118 -0.000003 0.000000 -0.045534 0.002650 -0.001162 10 C -0.000513 -0.000022 0.000007 -0.078757 0.000214 0.000769 11 C 0.000001 0.000000 0.000000 0.001265 0.000170 0.000727 12 H -0.000006 0.000000 0.000000 -0.000195 0.001558 0.000293 13 H 0.000000 0.000000 0.000000 -0.000071 0.000000 -0.000009 14 H 0.000000 0.000000 0.000000 0.000082 0.000003 0.000047 15 C 0.396440 -0.079702 -0.071884 0.248415 -0.049309 -0.037516 16 H -0.058526 0.005833 -0.003359 -0.028856 0.001383 -0.001906 7 8 9 10 11 12 1 C 0.015370 0.000222 0.000118 -0.000513 0.000001 -0.000006 2 H 0.000993 0.000236 -0.000003 -0.000022 0.000000 0.000000 3 H -0.000356 -0.000005 0.000000 0.000007 0.000000 0.000000 4 C 0.155738 -0.049026 -0.045534 -0.078757 0.001265 -0.000195 5 H -0.043840 -0.001347 0.002650 0.000214 0.000170 0.001558 6 H -0.043978 0.002765 -0.001162 0.000769 0.000727 0.000293 7 C 5.528338 0.389800 0.390473 0.252061 -0.078924 -0.039572 8 H 0.389800 0.510505 -0.021110 -0.043601 0.000491 0.000150 9 H 0.390473 -0.021110 0.507951 -0.044664 0.002139 0.001819 10 C 0.252061 -0.043601 -0.044664 5.289405 0.541914 0.393625 11 C -0.078924 0.000491 0.002139 0.541914 5.193064 -0.034713 12 H -0.039572 0.000150 0.001819 0.393625 -0.034713 0.458693 13 H 0.002485 -0.000054 0.000060 -0.048506 0.390771 -0.001802 14 H -0.002465 0.000085 0.002115 -0.051531 0.397477 0.001902 15 C -0.096457 -0.003626 -0.000445 0.005521 -0.000064 -0.000036 16 H 0.003021 0.000097 0.000491 -0.000084 0.000002 -0.000001 13 14 15 16 1 C 0.000000 0.000000 0.396440 -0.058526 2 H 0.000000 0.000000 -0.079702 0.005833 3 H 0.000000 0.000000 -0.071884 -0.003359 4 C -0.000071 0.000082 0.248415 -0.028856 5 H 0.000000 0.000003 -0.049309 0.001383 6 H -0.000009 0.000047 -0.037516 -0.001906 7 C 0.002485 -0.002465 -0.096457 0.003021 8 H -0.000054 0.000085 -0.003626 0.000097 9 H 0.000060 0.002115 -0.000445 0.000491 10 C -0.048506 -0.051531 0.005521 -0.000084 11 C 0.390771 0.397477 -0.000064 0.000002 12 H -0.001802 0.001902 -0.000036 -0.000001 13 H 0.477808 -0.023429 0.000001 0.000000 14 H -0.023429 0.473789 -0.000002 0.000000 15 C 0.000001 -0.000002 5.588186 0.378134 16 H 0.000000 0.000000 0.378134 0.458056 Mulliken atomic charges: 1 1 C -0.453856 2 H 0.227141 3 H 0.220860 4 C -0.412991 5 H 0.226756 6 H 0.244406 7 C -0.432689 8 H 0.214417 9 H 0.205102 10 C -0.215839 11 C -0.414321 12 H 0.218284 13 H 0.202745 14 H 0.201926 15 C -0.277658 16 H 0.245715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005855 4 C 0.058172 7 C -0.013169 10 C 0.002445 11 C -0.009650 15 C -0.031943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 900.9951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0295 Y= -0.0087 Z= -0.1759 Tot= 0.1786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4516 YY= -37.3613 ZZ= -40.5020 XY= 0.3406 XZ= -1.1957 YZ= 0.1238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6799 YY= 2.4103 ZZ= -0.7304 XY= 0.3406 XZ= -1.1957 YZ= 0.1238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1766 YYY= 1.9146 ZZZ= 0.5111 XYY= 2.0341 XXY= -1.4432 XXZ= -3.5385 XZZ= -5.4497 YZZ= -1.0648 YYZ= -0.0108 XYZ= -0.6572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.4044 YYYY= -101.8911 ZZZZ= -86.9831 XXXY= 10.9423 XXXZ= -18.5375 YYYX= -4.6912 YYYZ= 1.6145 ZZZX= -3.3874 ZZZY= -1.3347 XXYY= -186.3549 XXZZ= -200.1958 YYZZ= -35.6041 XXYZ= 2.6781 YYXZ= -0.3413 ZZXY= 3.8237 N-N= 2.123034882507D+02 E-N=-9.625132625188D+02 KE= 2.310565349955D+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 0.014714719 0.005817902 0.036611112 2 1 0.021695765 0.044073503 -0.041248426 3 1 -0.010858992 -0.022959320 0.058637603 4 6 -0.043530450 0.014510862 -0.024417099 5 1 -0.012487880 -0.023681182 0.002039144 6 1 -0.011074989 0.013269638 0.017064633 7 6 -0.012362063 -0.000623918 -0.017662847 8 1 0.011178163 -0.013831119 -0.011819145 9 1 0.007868090 0.019736886 -0.003345284 10 6 -0.011286327 -0.004520822 0.006439919 11 6 0.002062241 0.001008466 -0.010429774 12 1 -0.008056895 -0.014053010 -0.002680587 13 1 -0.001090689 -0.003225108 0.016533336 14 1 0.008012918 0.015253154 0.001558365 15 6 0.008811930 0.007136795 -0.005597630 16 1 0.036404460 -0.037912729 -0.021683321 ------------------------------------------------------------------- Cartesian Forces: Max 0.058637603 RMS 0.020276709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061963255 RMS 0.019889970 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00236 0.00237 0.00671 0.01310 0.01476 Eigenvalues --- 0.02681 0.02681 0.03067 0.03067 0.04136 Eigenvalues --- 0.04186 0.05384 0.05436 0.08790 0.09239 Eigenvalues --- 0.12530 0.12748 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21938 0.21961 Eigenvalues --- 0.22000 0.22000 0.28512 0.28521 0.31328 Eigenvalues --- 0.31328 0.31638 0.31852 0.31858 0.33878 Eigenvalues --- 0.33878 0.33882 0.37229 0.37236 0.37242 Eigenvalues --- 0.53919 0.60453 RFO step: Lambda=-1.19074826D-01 EMin= 2.35781234D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.10962430 RMS(Int)= 0.03702093 Iteration 2 RMS(Cart)= 0.04578004 RMS(Int)= 0.00311445 Iteration 3 RMS(Cart)= 0.00320966 RMS(Int)= 0.00049107 Iteration 4 RMS(Cart)= 0.00001228 RMS(Int)= 0.00049093 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02182 0.00913 0.00000 0.01733 0.01733 2.03916 R2 2.02192 0.01046 0.00000 0.01987 0.01987 2.04179 R3 2.56106 0.06196 0.00000 0.08788 0.08788 2.64894 R4 2.12090 -0.02676 0.00000 -0.05779 -0.05779 2.06312 R5 2.12091 -0.02320 0.00000 -0.05010 -0.05010 2.07081 R6 2.91033 0.01376 0.00000 0.03178 0.03178 2.94211 R7 2.84812 0.01551 0.00000 0.03326 0.03326 2.88138 R8 2.11104 -0.02126 0.00000 -0.04536 -0.04536 2.06568 R9 2.11116 -0.02112 0.00000 -0.04506 -0.04506 2.06610 R10 2.91013 -0.01412 0.00000 -0.03260 -0.03260 2.87753 R11 2.50583 -0.01579 0.00000 -0.02037 -0.02037 2.48546 R12 2.07536 -0.01586 0.00000 -0.03234 -0.03234 2.04303 R13 2.07529 -0.01671 0.00000 -0.03407 -0.03407 2.04122 R14 2.07536 -0.01698 0.00000 -0.03462 -0.03462 2.04074 R15 2.02203 0.00621 0.00000 0.01179 0.01179 2.03382 A1 2.09247 -0.01523 0.00000 -0.05095 -0.05096 2.04151 A2 2.09835 0.00286 0.00000 0.00957 0.00956 2.10792 A3 2.09236 0.01237 0.00000 0.04138 0.04138 2.13374 A4 1.86807 0.00374 0.00000 0.00244 0.00158 1.86965 A5 1.91067 -0.00478 0.00000 -0.00311 -0.00337 1.90729 A6 1.91057 -0.00928 0.00000 -0.02241 -0.02370 1.88687 A7 1.91073 -0.00579 0.00000 -0.01349 -0.01242 1.89831 A8 1.91064 -0.01504 0.00000 -0.05197 -0.05206 1.85858 A9 1.95129 0.02997 0.00000 0.08487 0.08487 2.03616 A10 1.88827 -0.00175 0.00000 -0.00276 -0.00267 1.88560 A11 1.88828 0.00087 0.00000 0.00825 0.00832 1.89660 A12 1.93223 0.00857 0.00000 0.02469 0.02470 1.95692 A13 1.88835 0.00070 0.00000 -0.00121 -0.00136 1.88699 A14 1.93250 -0.00356 0.00000 -0.01252 -0.01261 1.91990 A15 1.93268 -0.00483 0.00000 -0.01625 -0.01646 1.91622 A16 2.14173 0.00838 0.00000 0.02307 0.02306 2.16479 A17 1.99966 0.00023 0.00000 0.00324 0.00323 2.00290 A18 2.14179 -0.00860 0.00000 -0.02631 -0.02631 2.11548 A19 2.14173 -0.00081 0.00000 -0.00271 -0.00271 2.13902 A20 2.14179 -0.00296 0.00000 -0.00992 -0.00992 2.13187 A21 1.99966 0.00377 0.00000 0.01262 0.01262 2.01229 A22 1.92741 0.04963 0.00000 0.13678 0.13666 2.06407 A23 2.04837 0.00025 0.00000 0.01572 0.01560 2.06397 A24 2.30696 -0.04976 0.00000 -0.15169 -0.15182 2.15514 D1 1.56279 -0.05628 0.00000 -0.36267 -0.36390 1.19889 D2 -1.60723 -0.05353 0.00000 -0.34011 -0.33888 -1.94611 D3 -1.57879 -0.05532 0.00000 -0.35654 -0.35776 -1.93655 D4 1.53439 -0.05258 0.00000 -0.33397 -0.33275 1.20164 D5 -1.09910 -0.00174 0.00000 -0.00818 -0.00851 -1.10761 D6 -3.14107 -0.00210 0.00000 -0.00969 -0.00993 3.13219 D7 1.02139 -0.00198 0.00000 -0.01018 -0.01054 1.01085 D8 3.14137 -0.00016 0.00000 -0.00155 -0.00143 3.13994 D9 1.09940 -0.00051 0.00000 -0.00306 -0.00285 1.09655 D10 -1.02132 -0.00039 0.00000 -0.00355 -0.00346 -1.02478 D11 1.02107 0.00302 0.00000 0.01735 0.01749 1.03856 D12 -1.02090 0.00267 0.00000 0.01584 0.01607 -1.00483 D13 3.14156 0.00279 0.00000 0.01535 0.01546 -3.12616 D14 0.02589 0.00580 0.00000 0.02494 0.02361 0.04950 D15 -3.08165 0.00097 0.00000 -0.00707 -0.00685 -3.08850 D16 2.06849 -0.00371 0.00000 -0.01504 -0.01490 2.05359 D17 -1.03904 -0.00854 0.00000 -0.04705 -0.04537 -1.08440 D18 -2.09434 -0.00156 0.00000 -0.01173 -0.01286 -2.10720 D19 1.08131 -0.00639 0.00000 -0.04374 -0.04333 1.03799 D20 2.09444 0.00013 0.00000 -0.00117 -0.00123 2.09321 D21 -1.04719 0.00098 0.00000 0.00478 0.00477 -1.04242 D22 -2.09453 0.00122 0.00000 0.00333 0.00320 -2.09134 D23 1.04703 0.00207 0.00000 0.00928 0.00919 1.05622 D24 0.00009 -0.00340 0.00000 -0.01705 -0.01692 -0.01684 D25 -3.14154 -0.00255 0.00000 -0.01110 -0.01093 3.13072 D26 -3.14155 0.00123 0.00000 0.00800 0.00797 -3.13358 D27 -0.00003 0.00105 0.00000 0.00687 0.00684 0.00681 D28 0.00008 0.00031 0.00000 0.00157 0.00160 0.00168 D29 3.14159 0.00013 0.00000 0.00044 0.00047 -3.14112 Item Value Threshold Converged? Maximum Force 0.061963 0.000450 NO RMS Force 0.019890 0.000300 NO Maximum Displacement 0.747767 0.001800 NO RMS Displacement 0.134062 0.001200 NO Predicted change in Energy=-9.366515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014372 5.352443 1.916132 2 1 0 -0.478621 6.306744 2.111552 3 1 0 0.856491 5.101545 2.504401 4 6 0 -0.401991 4.909526 -0.526720 5 1 0 0.147470 5.852156 -0.565032 6 1 0 0.222468 4.152052 -1.013665 7 6 0 -1.729000 5.055097 -1.327832 8 1 0 -2.342763 5.811307 -0.831510 9 1 0 -2.266169 4.103531 -1.291043 10 6 0 -1.483304 5.452767 -2.777031 11 6 0 -1.854318 4.730375 -3.811624 12 1 0 -0.963950 6.392031 -2.906962 13 1 0 -1.661183 5.032229 -4.830615 14 1 0 -2.374087 3.790446 -3.699438 15 6 0 -0.527167 4.492951 0.934682 16 1 0 -0.985503 3.572500 1.252504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079076 0.000000 3 H 1.080469 1.841021 0.000000 4 C 2.512757 2.986397 3.287605 0.000000 5 H 2.536155 2.786170 3.238448 1.091754 0.000000 6 H 3.175019 3.860208 3.698691 1.095825 1.759901 7 C 3.681259 3.867742 4.623087 1.556896 2.176765 8 H 3.630634 3.518821 4.676248 2.161644 2.504784 9 H 4.112949 4.430252 5.015221 2.170017 3.067643 10 C 4.918700 5.063291 5.787187 2.555044 2.777026 11 C 6.048104 6.281839 6.883199 3.596102 3.975665 12 H 5.024409 5.042649 5.853394 2.859926 2.647897 13 H 6.952203 7.156572 7.755383 4.485994 4.705179 14 H 6.288300 6.610004 7.116407 3.899698 4.520332 15 C 1.401759 2.162689 2.179201 1.524762 2.133475 16 H 2.133470 2.910495 2.701512 2.300817 3.127922 6 7 8 9 10 6 H 0.000000 7 C 2.173113 0.000000 8 H 3.060510 1.093112 0.000000 9 H 2.504517 1.093335 1.770180 0.000000 10 C 2.776865 1.522724 2.156913 2.154408 0.000000 11 C 3.532149 2.508062 3.207503 2.629807 1.315251 12 H 3.163807 2.205980 2.558490 3.089369 1.081123 13 H 4.346489 3.503515 4.130903 3.709051 2.103735 14 H 3.753163 2.764054 3.508543 2.431056 2.099438 15 C 2.115236 2.622858 2.855501 2.851251 3.951236 16 H 2.632603 3.067412 3.346270 2.896849 4.474412 11 12 13 14 15 11 C 0.000000 12 H 2.090997 0.000000 13 H 1.080166 2.456753 0.000000 14 H 1.079913 3.063454 1.824779 0.000000 15 C 4.934078 4.307612 5.900464 5.037827 0.000000 16 H 5.266964 5.025076 6.292193 5.147563 1.076249 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 -3.016526 -0.299730 0.085056 2 1 0 -3.070755 -0.962648 0.934764 3 1 0 -3.843618 -0.324956 -0.609707 4 6 0 -0.568725 -0.089615 -0.442270 5 1 0 -0.717173 -1.166591 -0.542327 6 1 0 -0.290357 0.290985 -1.431456 7 6 0 0.604423 0.178010 0.545670 8 1 0 0.313828 -0.204254 1.527669 9 1 0 0.750608 1.258166 0.630960 10 6 0 1.898748 -0.483173 0.091527 11 6 0 3.007569 0.173245 -0.172133 12 1 0 1.846777 -1.558325 -0.009350 13 1 0 3.910987 -0.319804 -0.500002 14 1 0 3.076536 1.246668 -0.076120 15 6 0 -1.911993 0.543929 -0.097087 16 1 0 -2.057817 1.604762 0.010999 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6459993 1.3137817 1.2939350 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 209.9332832269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.581846496 A.U. after 15 cycles Convg = 0.2463D-08 -V/T = 2.0026 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 -0.014552266 -0.028981993 -0.024257563 2 1 0.029385221 0.020395569 -0.030946943 3 1 -0.028899333 -0.017596883 0.031866495 4 6 -0.032355697 0.013097523 -0.003539917 5 1 -0.003040161 -0.006050967 0.000760780 6 1 -0.002977494 0.003274022 0.005801871 7 6 -0.002176033 -0.004429527 -0.002247560 8 1 0.002682554 -0.003656144 -0.003199680 9 1 0.000971919 0.005982264 -0.000785207 10 6 -0.000909300 -0.000345524 0.010271990 11 6 -0.000050587 -0.002141332 -0.007467868 12 1 -0.001801098 -0.003190070 -0.002105248 13 1 -0.000115409 0.000090159 0.005011480 14 1 0.001814565 0.003623671 0.001088346 15 6 0.018100613 0.042958279 0.033742686 16 1 0.033922506 -0.023029047 -0.013993662 ------------------------------------------------------------------- Cartesian Forces: Max 0.042958279 RMS 0.016382005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041881916 RMS 0.011616735 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.64D-02 DEPred=-9.37D-02 R= 9.23D-01 SS= 1.41D+00 RLast= 7.60D-01 DXNew= 5.0454D-01 2.2803D+00 Trust test= 9.23D-01 RLast= 7.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00673 0.01423 0.01452 Eigenvalues --- 0.02679 0.03006 0.03067 0.03098 0.03691 Eigenvalues --- 0.04035 0.05293 0.05384 0.09054 0.10028 Eigenvalues --- 0.12691 0.13236 0.15422 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.21091 0.22000 Eigenvalues --- 0.22008 0.22768 0.28352 0.28643 0.30835 Eigenvalues --- 0.31329 0.31699 0.31855 0.32073 0.33717 Eigenvalues --- 0.33878 0.33885 0.37220 0.37239 0.37360 Eigenvalues --- 0.60255 0.69415 RFO step: Lambda=-7.81213781D-02 EMin= 2.35786894D-03 Quartic linear search produced a step of 1.29109. Iteration 1 RMS(Cart)= 0.08804643 RMS(Int)= 0.12370283 Iteration 2 RMS(Cart)= 0.05916439 RMS(Int)= 0.07518150 Iteration 3 RMS(Cart)= 0.05801719 RMS(Int)= 0.02702340 Iteration 4 RMS(Cart)= 0.03187622 RMS(Int)= 0.00173409 Iteration 5 RMS(Cart)= 0.00159931 RMS(Int)= 0.00081201 Iteration 6 RMS(Cart)= 0.00000352 RMS(Int)= 0.00081200 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03916 -0.00021 0.02238 -0.02244 -0.00006 2.03910 R2 2.04179 -0.00186 0.02565 -0.03226 -0.00661 2.03518 R3 2.64894 -0.03754 0.11347 -0.22009 -0.10662 2.54232 R4 2.06312 -0.00678 -0.07461 0.04048 -0.03413 2.02899 R5 2.07081 -0.00654 -0.06469 0.03203 -0.03266 2.03815 R6 2.94211 -0.00103 0.04103 -0.04483 -0.00380 2.93830 R7 2.88138 -0.00485 0.04295 -0.06390 -0.02096 2.86043 R8 2.06568 -0.00549 -0.05857 0.03134 -0.02723 2.03845 R9 2.06610 -0.00571 -0.05817 0.02993 -0.02824 2.03786 R10 2.87753 -0.00715 -0.04209 0.00478 -0.03731 2.84022 R11 2.48546 -0.00025 -0.02630 0.02461 -0.00169 2.48377 R12 2.04303 -0.00338 -0.04175 0.02550 -0.01625 2.02678 R13 2.04122 -0.00472 -0.04399 0.02181 -0.02218 2.01904 R14 2.04074 -0.00391 -0.04470 0.02603 -0.01867 2.02207 R15 2.03382 0.00112 0.01522 -0.01016 0.00506 2.03888 A1 2.04151 -0.00291 -0.06579 0.04178 -0.02409 2.01742 A2 2.10792 0.00112 0.01235 -0.00348 0.00880 2.11671 A3 2.13374 0.00178 0.05342 -0.03838 0.01497 2.14871 A4 1.86965 0.00030 0.00204 0.00090 0.00164 1.87129 A5 1.90729 0.00103 -0.00435 0.02343 0.01850 1.92579 A6 1.88687 -0.00070 -0.03059 0.03058 -0.00210 1.88477 A7 1.89831 0.00016 -0.01603 0.01477 0.00026 1.89858 A8 1.85858 -0.00344 -0.06721 0.02777 -0.03951 1.81907 A9 2.03616 0.00242 0.10958 -0.09142 0.01794 2.05410 A10 1.88560 0.00107 -0.00345 0.01092 0.00751 1.89311 A11 1.89660 0.00218 0.01075 0.00954 0.02035 1.91696 A12 1.95692 -0.00239 0.03188 -0.04495 -0.01303 1.94389 A13 1.88699 -0.00090 -0.00176 -0.00509 -0.00717 1.87982 A14 1.91990 0.00013 -0.01628 0.01212 -0.00425 1.91564 A15 1.91622 -0.00002 -0.02126 0.01845 -0.00301 1.91321 A16 2.16479 0.00276 0.02978 -0.01201 0.01775 2.18255 A17 2.00290 0.00121 0.00417 0.00724 0.01141 2.01431 A18 2.11548 -0.00396 -0.03397 0.00478 -0.02919 2.08629 A19 2.13902 -0.00126 -0.00350 -0.00627 -0.00977 2.12925 A20 2.13187 -0.00091 -0.01280 0.00553 -0.00727 2.12460 A21 2.01229 0.00217 0.01630 0.00075 0.01705 2.02933 A22 2.06407 0.01669 0.17645 -0.06885 0.10738 2.17145 A23 2.06397 0.00432 0.02014 0.02625 0.04614 2.11011 A24 2.15514 -0.02101 -0.19601 0.04255 -0.15364 2.00150 D1 1.19889 -0.04188 -0.46982 -0.25958 -0.73144 0.46745 D2 -1.94611 -0.04090 -0.43753 -0.27464 -0.71013 -2.65624 D3 -1.93655 -0.04055 -0.46190 -0.24425 -0.70819 -2.64474 D4 1.20164 -0.03956 -0.42961 -0.25931 -0.68688 0.51476 D5 -1.10761 0.00031 -0.01098 0.01407 0.00260 -1.10501 D6 3.13219 -0.00038 -0.01281 0.00900 -0.00428 3.12791 D7 1.01085 -0.00031 -0.01360 0.00830 -0.00585 1.00500 D8 3.13994 -0.00072 -0.00184 -0.00832 -0.00997 3.12997 D9 1.09655 -0.00141 -0.00367 -0.01338 -0.01686 1.07970 D10 -1.02478 -0.00133 -0.00446 -0.01409 -0.01843 -1.04321 D11 1.03856 0.00202 0.02258 0.00659 0.02953 1.06808 D12 -1.00483 0.00132 0.02075 0.00153 0.02264 -0.98219 D13 -3.12616 0.00140 0.01996 0.00082 0.02107 -3.10510 D14 0.04950 0.00055 0.03049 -0.02999 -0.00180 0.04770 D15 -3.08850 -0.00055 -0.00885 -0.01404 -0.02230 -3.11080 D16 2.05359 -0.00115 -0.01924 -0.00055 -0.01990 2.03369 D17 -1.08440 -0.00224 -0.05857 0.01541 -0.04040 -1.12480 D18 -2.10720 -0.00201 -0.01661 -0.01997 -0.03848 -2.14568 D19 1.03799 -0.00310 -0.05594 -0.00401 -0.05898 0.97901 D20 2.09321 0.00010 -0.00159 0.00030 -0.00139 2.09183 D21 -1.04242 0.00033 0.00615 -0.00314 0.00301 -1.03941 D22 -2.09134 -0.00003 0.00413 -0.00721 -0.00327 -2.09460 D23 1.05622 0.00020 0.01187 -0.01065 0.00113 1.05735 D24 -0.01684 -0.00106 -0.02185 0.00529 -0.01642 -0.03326 D25 3.13072 -0.00083 -0.01411 0.00185 -0.01203 3.11869 D26 -3.13358 0.00009 0.01028 -0.00838 0.00183 -3.13175 D27 0.00681 0.00022 0.00883 -0.00463 0.00413 0.01093 D28 0.00168 -0.00014 0.00206 -0.00473 -0.00259 -0.00091 D29 -3.14112 0.00000 0.00061 -0.00098 -0.00030 -3.14142 Item Value Threshold Converged? Maximum Force 0.041882 0.000450 NO RMS Force 0.011617 0.000300 NO Maximum Displacement 0.978163 0.001800 NO RMS Displacement 0.211515 0.001200 NO Predicted change in Energy=-9.105066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003513 5.305875 1.937360 2 1 0 0.039001 6.382760 1.879071 3 1 0 0.378386 4.876886 2.851309 4 6 0 -0.407998 4.995022 -0.539946 5 1 0 0.085186 5.947493 -0.588791 6 1 0 0.242316 4.274318 -1.009978 7 6 0 -1.751530 5.041389 -1.321248 8 1 0 -2.402114 5.754762 -0.840165 9 1 0 -2.233101 4.077445 -1.278503 10 6 0 -1.537721 5.435512 -2.755789 11 6 0 -1.853626 4.697487 -3.796487 12 1 0 -1.082051 6.394650 -2.906555 13 1 0 -1.671374 5.023011 -4.797663 14 1 0 -2.309506 3.735664 -3.686753 15 6 0 -0.452413 4.565433 0.910807 16 1 0 -0.902968 3.599993 1.081131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079046 0.000000 3 H 1.076969 1.824304 0.000000 4 C 2.530418 2.824406 3.483241 0.000000 5 H 2.607639 2.506378 3.614755 1.073694 0.000000 6 H 3.131763 3.582384 3.910389 1.078542 1.732514 7 C 3.710614 3.904782 4.687626 1.554883 2.175096 8 H 3.701782 3.707785 4.704128 2.154956 2.507388 9 H 4.105272 4.521858 4.951194 2.172191 3.057326 10 C 4.941443 4.986508 5.951729 2.525919 2.755328 11 C 6.057731 6.215637 7.014788 3.575391 3.951053 12 H 5.082066 4.915192 6.131026 2.830926 2.633329 13 H 6.945920 7.025175 7.920205 4.441290 4.653470 14 H 6.280626 6.595529 7.160544 3.886400 4.497122 15 C 1.345338 2.117003 2.133724 1.513672 2.109004 16 H 2.113023 3.044307 2.530978 2.195220 3.045627 6 7 8 9 10 6 H 0.000000 7 C 2.158868 0.000000 8 H 3.035385 1.078704 0.000000 9 H 2.497710 1.078391 1.741867 0.000000 10 C 2.750411 1.502982 2.125726 2.123741 0.000000 11 C 3.512361 2.501099 3.187241 2.620819 1.314355 12 H 3.137955 2.189227 2.534164 3.056945 1.072526 13 H 4.309213 3.477388 4.090383 3.687021 2.087407 14 H 3.737254 2.758961 3.491189 2.433581 2.086104 15 C 2.063204 2.626082 2.877801 2.863924 3.921589 16 H 2.477726 2.927304 3.252975 2.750471 4.300465 11 12 13 14 15 11 C 0.000000 12 H 2.065835 0.000000 13 H 1.068427 2.409354 0.000000 14 H 1.070033 3.030770 1.816205 0.000000 15 C 4.913191 4.279571 5.855073 5.027411 0.000000 16 H 5.089145 4.872763 6.097184 4.972873 1.078927 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 -3.039813 -0.233980 0.073146 2 1 0 -3.015703 -1.239990 0.462635 3 1 0 -4.017705 0.149427 -0.164739 4 6 0 -0.556177 -0.155774 -0.404819 5 1 0 -0.685562 -1.220194 -0.460395 6 1 0 -0.306503 0.187665 -1.396266 7 6 0 0.613848 0.196971 0.556572 8 1 0 0.353930 -0.138052 1.548441 9 1 0 0.745494 1.266583 0.595666 10 6 0 1.896516 -0.453733 0.120335 11 6 0 2.996871 0.188404 -0.202786 12 1 0 1.875559 -1.524912 0.070856 13 1 0 3.880534 -0.324360 -0.515436 14 1 0 3.056800 1.256123 -0.165959 15 6 0 -1.907889 0.465502 -0.125368 16 1 0 -1.906980 1.543357 -0.077289 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7401584 1.3149237 1.2947567 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 211.5980837743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.672279912 A.U. after 14 cycles Convg = 0.4448D-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 -0.007516558 -0.012340046 -0.021529936 2 1 0.017835013 -0.003399599 -0.008070108 3 1 -0.020106157 -0.000610862 0.005114711 4 6 -0.009736119 0.003171775 0.005766170 5 1 0.002090294 0.007891961 -0.003597686 6 1 0.003035745 -0.002268982 -0.006947902 7 6 0.004709301 -0.002065077 0.006046183 8 1 -0.003079123 0.003560169 0.002534469 9 1 -0.001959554 -0.004413469 0.001203529 10 6 0.001036132 0.000467693 -0.000826746 11 6 0.000236585 -0.000295983 0.001506705 12 1 0.001324544 0.003191897 -0.000542955 13 1 0.000590117 0.001470451 -0.003380172 14 1 -0.001456012 -0.003315497 0.000252171 15 6 -0.006078699 0.016713631 0.021734923 16 1 0.019074491 -0.007758060 0.000736644 ------------------------------------------------------------------- Cartesian Forces: Max 0.021734923 RMS 0.008102936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030999322 RMS 0.006383534 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.04D-02 DEPred=-9.11D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 1.44D+00 DXNew= 8.4853D-01 4.3310D+00 Trust test= 9.93D-01 RLast= 1.44D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00673 0.01421 0.01535 Eigenvalues --- 0.02679 0.03067 0.03068 0.03136 0.03635 Eigenvalues --- 0.04084 0.05219 0.05352 0.08994 0.10337 Eigenvalues --- 0.12630 0.13346 0.15462 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16105 0.20707 0.22000 Eigenvalues --- 0.22032 0.22965 0.28445 0.28645 0.31174 Eigenvalues --- 0.31333 0.31732 0.31855 0.32015 0.33740 Eigenvalues --- 0.33878 0.33884 0.37220 0.37240 0.37352 Eigenvalues --- 0.60238 0.69268 RFO step: Lambda=-1.19437850D-02 EMin= 2.35786368D-03 Quartic linear search produced a step of 0.52307. Iteration 1 RMS(Cart)= 0.08556417 RMS(Int)= 0.06374238 Iteration 2 RMS(Cart)= 0.05777017 RMS(Int)= 0.01562262 Iteration 3 RMS(Cart)= 0.01758587 RMS(Int)= 0.00079955 Iteration 4 RMS(Cart)= 0.00051782 RMS(Int)= 0.00062577 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00062577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03910 -0.00237 -0.00003 -0.00770 -0.00773 2.03137 R2 2.03518 -0.00241 -0.00346 -0.00451 -0.00797 2.02721 R3 2.54232 -0.03100 -0.05577 -0.02982 -0.08559 2.45673 R4 2.02899 0.00812 -0.01785 0.04846 0.03060 2.05959 R5 2.03815 0.00637 -0.01708 0.04046 0.02337 2.06152 R6 2.93830 -0.00467 -0.00199 -0.01812 -0.02011 2.91819 R7 2.86043 0.00007 -0.01096 0.01395 0.00298 2.86341 R8 2.03845 0.00534 -0.01424 0.03313 0.01889 2.05734 R9 2.03786 0.00487 -0.01477 0.03152 0.01675 2.05462 R10 2.84022 0.00350 -0.01951 0.03287 0.01335 2.85358 R11 2.48377 0.00264 -0.00089 0.00599 0.00510 2.48887 R12 2.02678 0.00349 -0.00850 0.01981 0.01131 2.03809 R13 2.01904 0.00372 -0.01160 0.02349 0.01188 2.03092 R14 2.02207 0.00363 -0.00977 0.02134 0.01158 2.03365 R15 2.03888 -0.00091 0.00265 -0.00495 -0.00230 2.03657 A1 2.01742 0.00216 -0.01260 0.02382 0.01113 2.02856 A2 2.11671 0.00036 0.00460 -0.00006 0.00445 2.12116 A3 2.14871 -0.00252 0.00783 -0.02302 -0.01528 2.13343 A4 1.87129 -0.00161 0.00086 -0.00576 -0.00701 1.86428 A5 1.92579 0.00149 0.00968 -0.02534 -0.01531 1.91048 A6 1.88477 0.00689 -0.00110 0.04829 0.04498 1.92975 A7 1.89858 0.00048 0.00014 -0.01034 -0.00865 1.88993 A8 1.81907 0.00748 -0.02067 0.09041 0.06884 1.88792 A9 2.05410 -0.01373 0.00938 -0.08624 -0.07661 1.97749 A10 1.89311 0.00055 0.00393 -0.00122 0.00268 1.89579 A11 1.91696 -0.00038 0.01065 -0.01842 -0.00777 1.90919 A12 1.94389 -0.00165 -0.00681 -0.00053 -0.00732 1.93657 A13 1.87982 -0.00022 -0.00375 0.00295 -0.00090 1.87892 A14 1.91564 0.00047 -0.00222 0.00614 0.00391 1.91956 A15 1.91321 0.00127 -0.00157 0.01106 0.00948 1.92269 A16 2.18255 -0.00070 0.00929 -0.01089 -0.00160 2.18095 A17 2.01431 0.00040 0.00597 -0.00323 0.00274 2.01704 A18 2.08629 0.00030 -0.01527 0.01412 -0.00115 2.08513 A19 2.12925 -0.00050 -0.00511 0.00087 -0.00424 2.12501 A20 2.12460 0.00037 -0.00380 0.00568 0.00187 2.12647 A21 2.02933 0.00012 0.00892 -0.00655 0.00237 2.03170 A22 2.17145 -0.00151 0.05617 -0.04847 0.00746 2.17891 A23 2.11011 -0.00196 0.02413 -0.04195 -0.01804 2.09207 A24 2.00150 0.00349 -0.08037 0.09113 0.01051 2.01201 D1 0.46745 -0.01673 -0.38260 -0.04343 -0.42654 0.04091 D2 -2.65624 -0.01767 -0.37145 -0.09545 -0.46639 -3.12263 D3 -2.64474 -0.01697 -0.37044 -0.07563 -0.44657 -3.09131 D4 0.51476 -0.01791 -0.35929 -0.12764 -0.48643 0.02833 D5 -1.10501 -0.00018 0.00136 -0.00426 -0.00343 -1.10843 D6 3.12791 -0.00002 -0.00224 0.00329 0.00048 3.12838 D7 1.00500 -0.00026 -0.00306 0.00224 -0.00139 1.00361 D8 3.12997 0.00063 -0.00522 0.02342 0.01850 -3.13472 D9 1.07970 0.00079 -0.00882 0.03096 0.02240 1.10210 D10 -1.04321 0.00055 -0.00964 0.02991 0.02054 -1.02267 D11 1.06808 -0.00041 0.01544 -0.02964 -0.01389 1.05419 D12 -0.98219 -0.00025 0.01184 -0.02209 -0.00998 -0.99217 D13 -3.10510 -0.00049 0.01102 -0.02314 -0.01185 -3.11694 D14 0.04770 -0.00319 -0.00094 -0.05758 -0.06037 -0.01267 D15 -3.11080 -0.00234 -0.01166 -0.00960 -0.02241 -3.13321 D16 2.03369 0.00137 -0.01041 -0.00162 -0.01066 2.02303 D17 -1.12480 0.00221 -0.02113 0.04636 0.02730 -1.09751 D18 -2.14568 -0.00062 -0.02013 0.00166 -0.01905 -2.16473 D19 0.97901 0.00022 -0.03085 0.04964 0.01891 0.99791 D20 2.09183 -0.00040 -0.00072 -0.01719 -0.01794 2.07388 D21 -1.03941 -0.00040 0.00158 -0.01751 -0.01594 -1.05535 D22 -2.09460 -0.00046 -0.00171 -0.01499 -0.01672 -2.11133 D23 1.05735 -0.00046 0.00059 -0.01531 -0.01472 1.04263 D24 -0.03326 0.00031 -0.00859 -0.00114 -0.00971 -0.04297 D25 3.11869 0.00030 -0.00629 -0.00146 -0.00771 3.11098 D26 -3.13175 -0.00016 0.00096 -0.00182 -0.00087 -3.13262 D27 0.01093 -0.00009 0.00216 -0.00278 -0.00064 0.01029 D28 -0.00091 -0.00015 -0.00136 -0.00159 -0.00293 -0.00384 D29 -3.14142 -0.00009 -0.00016 -0.00255 -0.00269 3.13908 Item Value Threshold Converged? Maximum Force 0.030999 0.000450 NO RMS Force 0.006384 0.000300 NO Maximum Displacement 0.863284 0.001800 NO RMS Displacement 0.148616 0.001200 NO Predicted change in Energy=-2.284560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034138 5.284482 1.902298 2 1 0 0.381100 6.268075 1.777186 3 1 0 -0.078444 4.912942 2.907680 4 6 0 -0.356122 5.026661 -0.560802 5 1 0 0.093806 6.016771 -0.632251 6 1 0 0.309791 4.338916 -1.083922 7 6 0 -1.719218 5.027337 -1.286507 8 1 0 -2.386191 5.717638 -0.772798 9 1 0 -2.160805 4.035636 -1.226042 10 6 0 -1.562081 5.439943 -2.730567 11 6 0 -1.866594 4.687597 -3.767813 12 1 0 -1.157247 6.426575 -2.891344 13 1 0 -1.726004 5.031094 -4.776406 14 1 0 -2.270448 3.696894 -3.651500 15 6 0 -0.447713 4.586762 0.886294 16 1 0 -0.875690 3.610377 1.044294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074955 0.000000 3 H 1.072753 1.823618 0.000000 4 C 2.497400 2.747870 3.481437 0.000000 5 H 2.641317 2.439483 3.712037 1.089889 0.000000 6 H 3.151173 3.451474 4.051311 1.090912 1.750958 7 C 3.615812 3.916245 4.505156 1.544241 2.166584 8 H 3.588303 3.803064 4.418049 2.154896 2.501924 9 H 3.983572 4.523764 4.711003 2.163691 3.059535 10 C 4.880801 4.978111 5.853950 2.516550 2.734524 11 C 5.988684 6.188461 6.914512 3.561098 3.929583 12 H 5.054182 4.918008 6.089629 2.834253 2.614684 13 H 6.894324 6.994253 7.859617 4.432597 4.632201 14 H 6.194044 6.565995 7.021858 3.871090 4.481895 15 C 1.300047 2.075435 2.080565 1.515251 2.155029 16 H 2.060827 3.029853 2.409249 2.202758 3.088925 6 7 8 9 10 6 H 0.000000 7 C 2.152172 0.000000 8 H 3.044010 1.088699 0.000000 9 H 2.493196 1.087256 1.756520 0.000000 10 C 2.725364 1.510049 2.142226 2.143396 0.000000 11 C 3.472968 2.508790 3.209530 2.640495 1.317055 12 H 3.126867 2.202086 2.549731 3.081712 1.078509 13 H 4.272939 3.489907 4.115345 3.712825 2.092722 14 H 3.696252 2.768957 3.519051 2.451451 2.094784 15 C 2.125322 2.555757 2.790908 2.774958 3.879616 16 H 2.542723 2.855162 3.166068 2.643254 4.250650 11 12 13 14 15 11 C 0.000000 12 H 2.072539 0.000000 13 H 1.074716 2.413361 0.000000 14 H 1.076159 3.044374 1.828092 0.000000 15 C 4.866632 4.261326 5.822167 4.970493 0.000000 16 H 5.029779 4.847628 6.051613 4.899318 1.077708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992923 -0.194748 0.102030 2 1 0 -3.025895 -1.264785 0.199308 3 1 0 -3.924047 0.321993 0.231584 4 6 0 -0.551879 -0.243773 -0.423241 5 1 0 -0.646906 -1.326089 -0.337099 6 1 0 -0.256422 -0.033813 -1.452177 7 6 0 0.571684 0.250288 0.513877 8 1 0 0.285433 0.036967 1.542381 9 1 0 0.674478 1.328334 0.417048 10 6 0 1.881459 -0.428486 0.191387 11 6 0 2.975653 0.190561 -0.201238 12 1 0 1.885541 -1.502551 0.289116 13 1 0 3.879541 -0.345896 -0.425326 14 1 0 3.013452 1.260148 -0.313815 15 6 0 -1.884987 0.429644 -0.167663 16 1 0 -1.879227 1.504775 -0.241932 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6532443 1.3451115 1.3229472 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 212.8286358079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.691663876 A.U. after 13 cycles Convg = 0.3519D-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 0.007179610 0.013121273 0.016268658 2 1 0.001073921 -0.000290282 0.000797724 3 1 -0.001438770 0.000413250 0.000690424 4 6 0.007833082 -0.001557914 0.000401746 5 1 -0.001770967 -0.002723939 0.002240048 6 1 -0.002271489 0.001837489 0.000119300 7 6 -0.003188062 -0.000459001 0.001364891 8 1 0.001015373 -0.001029486 -0.001134319 9 1 0.000179262 0.001691862 -0.000755690 10 6 -0.001117212 0.000051311 -0.001166680 11 6 0.000295881 -0.000170643 0.000539389 12 1 -0.000631889 -0.000849328 0.000619827 13 1 -0.000126074 -0.000529864 0.000912079 14 1 0.000340858 0.001136010 -0.000235954 15 6 -0.008178435 -0.010529363 -0.020008408 16 1 0.000804910 -0.000111377 -0.000653037 ------------------------------------------------------------------- Cartesian Forces: Max 0.020008408 RMS 0.004971624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023153146 RMS 0.003059615 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.94D-02 DEPred=-2.28D-02 R= 8.48D-01 SS= 1.41D+00 RLast= 9.32D-01 DXNew= 1.4270D+00 2.7964D+00 Trust test= 8.48D-01 RLast= 9.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00672 0.01418 0.01531 Eigenvalues --- 0.02679 0.03067 0.03068 0.03523 0.04126 Eigenvalues --- 0.04239 0.05374 0.05432 0.08914 0.09596 Eigenvalues --- 0.12585 0.12930 0.15468 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16103 0.20706 0.21958 Eigenvalues --- 0.22000 0.22638 0.28457 0.28667 0.31278 Eigenvalues --- 0.31355 0.31745 0.31857 0.32142 0.33740 Eigenvalues --- 0.33878 0.33884 0.37220 0.37240 0.37346 Eigenvalues --- 0.60280 0.74069 RFO step: Lambda=-1.51580276D-03 EMin= 2.35791120D-03 Quartic linear search produced a step of 0.00351. Iteration 1 RMS(Cart)= 0.03646053 RMS(Int)= 0.00064656 Iteration 2 RMS(Cart)= 0.00126859 RMS(Int)= 0.00011617 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00011617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03137 0.00006 -0.00003 -0.00092 -0.00095 2.03042 R2 2.02721 0.00056 -0.00003 0.00003 0.00001 2.02721 R3 2.45673 0.02315 -0.00030 0.03209 0.03179 2.48852 R4 2.05959 -0.00335 0.00011 -0.00815 -0.00804 2.05155 R5 2.06152 -0.00260 0.00008 -0.00634 -0.00626 2.05526 R6 2.91819 0.00279 -0.00007 0.00715 0.00708 2.92528 R7 2.86341 -0.00350 0.00001 -0.01346 -0.01345 2.84996 R8 2.05734 -0.00181 0.00007 -0.00391 -0.00384 2.05350 R9 2.05462 -0.00166 0.00006 -0.00357 -0.00351 2.05110 R10 2.85358 -0.00087 0.00005 -0.00248 -0.00243 2.85115 R11 2.48887 -0.00132 0.00002 -0.00132 -0.00130 2.48757 R12 2.03809 -0.00111 0.00004 -0.00199 -0.00195 2.03613 R13 2.03092 -0.00104 0.00004 -0.00195 -0.00191 2.02901 R14 2.03365 -0.00120 0.00004 -0.00225 -0.00221 2.03144 R15 2.03657 -0.00031 -0.00001 -0.00125 -0.00126 2.03532 A1 2.02856 -0.00062 0.00004 -0.00077 -0.00076 2.02779 A2 2.12116 0.00124 0.00002 0.00759 0.00757 2.12874 A3 2.13343 -0.00061 -0.00005 -0.00671 -0.00679 2.12663 A4 1.86428 -0.00008 -0.00002 0.01295 0.01296 1.87724 A5 1.91048 0.00191 -0.00005 0.00134 0.00070 1.91118 A6 1.92975 -0.00043 0.00016 -0.01607 -0.01631 1.91344 A7 1.88993 0.00024 -0.00003 0.00587 0.00606 1.89599 A8 1.88792 0.00266 0.00024 0.02883 0.02923 1.91715 A9 1.97749 -0.00406 -0.00027 -0.02958 -0.03006 1.94743 A10 1.89579 -0.00021 0.00001 0.00160 0.00161 1.89740 A11 1.90919 0.00011 -0.00003 0.00346 0.00344 1.91263 A12 1.93657 0.00154 -0.00003 0.00508 0.00505 1.94162 A13 1.87892 0.00014 0.00000 -0.00126 -0.00129 1.87764 A14 1.91956 -0.00066 0.00001 -0.00363 -0.00362 1.91594 A15 1.92269 -0.00096 0.00003 -0.00531 -0.00529 1.91739 A16 2.18095 -0.00027 -0.00001 -0.00187 -0.00187 2.17907 A17 2.01704 -0.00033 0.00001 -0.00198 -0.00197 2.01507 A18 2.08513 0.00060 0.00000 0.00384 0.00383 2.08897 A19 2.12501 0.00019 -0.00001 0.00070 0.00068 2.12569 A20 2.12647 0.00002 0.00001 0.00055 0.00055 2.12703 A21 2.03170 -0.00020 0.00001 -0.00125 -0.00124 2.03046 A22 2.17891 0.00059 0.00003 -0.00033 -0.00035 2.17856 A23 2.09207 0.00026 -0.00006 0.00199 0.00187 2.09395 A24 2.01201 -0.00084 0.00004 -0.00132 -0.00133 2.01068 D1 0.04091 -0.00114 -0.00150 -0.03180 -0.03330 0.00761 D2 -3.12263 -0.00062 -0.00164 -0.01273 -0.01435 -3.13698 D3 -3.09131 -0.00159 -0.00157 -0.04765 -0.04923 -3.14053 D4 0.02833 -0.00107 -0.00171 -0.02858 -0.03028 -0.00194 D5 -1.10843 0.00104 -0.00001 0.01110 0.01105 -1.09739 D6 3.12838 0.00092 0.00000 0.00977 0.00973 3.13812 D7 1.00361 0.00104 0.00000 0.01081 0.01076 1.01438 D8 -3.13472 -0.00004 0.00006 -0.00830 -0.00825 3.14022 D9 1.10210 -0.00015 0.00008 -0.00963 -0.00956 1.09254 D10 -1.02267 -0.00003 0.00007 -0.00859 -0.00853 -1.03120 D11 1.05419 -0.00099 -0.00005 -0.02998 -0.02998 1.02421 D12 -0.99217 -0.00110 -0.00004 -0.03131 -0.03130 -1.02347 D13 -3.11694 -0.00098 -0.00004 -0.03027 -0.03027 3.13597 D14 -0.01267 -0.00024 -0.00021 0.01938 0.01938 0.00671 D15 -3.13321 -0.00075 -0.00008 0.00106 0.00121 -3.13200 D16 2.02303 0.00099 -0.00004 0.04290 0.04292 2.06595 D17 -1.09751 0.00047 0.00010 0.02457 0.02474 -1.07277 D18 -2.16473 0.00056 -0.00007 0.05152 0.05116 -2.11357 D19 0.99791 0.00005 0.00007 0.03319 0.03298 1.03090 D20 2.07388 -0.00010 -0.00006 -0.03780 -0.03787 2.03602 D21 -1.05535 -0.00005 -0.00006 -0.03692 -0.03698 -1.09233 D22 -2.11133 0.00019 -0.00006 -0.03491 -0.03498 -2.14631 D23 1.04263 0.00025 -0.00005 -0.03404 -0.03410 1.00853 D24 -0.04297 -0.00062 -0.00003 -0.04196 -0.04198 -0.08495 D25 3.11098 -0.00057 -0.00003 -0.04108 -0.04109 3.06989 D26 -3.13262 0.00010 0.00000 0.00121 0.00121 -3.13141 D27 0.01029 0.00013 0.00000 0.00261 0.00261 0.01290 D28 -0.00384 0.00004 -0.00001 0.00026 0.00025 -0.00359 D29 3.13908 0.00007 -0.00001 0.00166 0.00165 3.14073 Item Value Threshold Converged? Maximum Force 0.023153 0.000450 NO RMS Force 0.003060 0.000300 NO Maximum Displacement 0.155539 0.001800 NO RMS Displacement 0.036795 0.001200 NO Predicted change in Energy=-7.752497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054582 5.304113 1.894877 2 1 0 0.376965 6.280343 1.771625 3 1 0 -0.160752 4.957531 2.904537 4 6 0 -0.319766 4.995996 -0.577269 5 1 0 0.134062 5.980532 -0.634988 6 1 0 0.328194 4.304257 -1.110669 7 6 0 -1.699838 5.021206 -1.278009 8 1 0 -2.348814 5.710995 -0.745222 9 1 0 -2.153277 4.036534 -1.224162 10 6 0 -1.573483 5.449157 -2.719277 11 6 0 -1.872940 4.696098 -3.756603 12 1 0 -1.196209 6.446353 -2.874898 13 1 0 -1.755222 5.048224 -4.764070 14 1 0 -2.250878 3.696290 -3.641938 15 6 0 -0.438350 4.576570 0.866506 16 1 0 -0.871111 3.603500 1.027360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074452 0.000000 3 H 1.072756 1.822761 0.000000 4 C 2.505347 2.766276 3.485647 0.000000 5 H 2.625518 2.437350 3.696171 1.085635 0.000000 6 H 3.190538 3.494984 4.097281 1.087598 1.753242 7 C 3.585263 3.898564 4.457188 1.547989 2.167250 8 H 3.521246 3.753471 4.321580 2.157885 2.499895 9 H 3.967326 4.517913 4.675954 2.168133 3.059113 10 C 4.859888 4.966218 5.819346 2.522967 2.746331 11 C 5.967858 6.175209 6.882638 3.551120 3.927124 12 H 5.035750 4.908423 6.057279 2.854959 2.646471 13 H 6.877443 6.984243 7.833140 4.426349 4.635505 14 H 6.169695 6.549012 6.986823 3.848458 4.466257 15 C 1.316869 2.094474 2.091832 1.508133 2.133834 16 H 2.076388 3.045835 2.421116 2.194962 3.069862 6 7 8 9 10 6 H 0.000000 7 C 2.157529 0.000000 8 H 3.046118 1.086665 0.000000 9 H 2.498450 1.085397 1.752551 0.000000 10 C 2.741312 1.508761 2.136958 2.137062 0.000000 11 C 3.464029 2.505810 3.213236 2.631895 1.316365 12 H 3.166210 2.198804 2.530765 3.073782 1.077475 13 H 4.271001 3.486605 4.116158 3.703095 2.091639 14 H 3.664500 2.765359 3.529815 2.443550 2.093493 15 C 2.137981 2.527449 2.744896 2.757445 3.861059 16 H 2.549619 2.830443 3.125250 2.626941 4.235218 11 12 13 14 15 11 C 0.000000 12 H 2.073345 0.000000 13 H 1.073704 2.415829 0.000000 14 H 1.074989 3.043604 1.825536 0.000000 15 C 4.842052 4.250710 5.801723 4.938240 0.000000 16 H 5.008366 4.838917 6.034032 4.869776 1.077043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980195 -0.205642 0.124060 2 1 0 -3.020494 -1.278216 0.173127 3 1 0 -3.895795 0.312540 0.333749 4 6 0 -0.547866 -0.221430 -0.476179 5 1 0 -0.657528 -1.300252 -0.424020 6 1 0 -0.236827 0.028201 -1.488013 7 6 0 0.557311 0.233842 0.507478 8 1 0 0.247216 -0.013719 1.519108 9 1 0 0.670519 1.311987 0.453859 10 6 0 1.873669 -0.435702 0.198816 11 6 0 2.966587 0.192600 -0.180110 12 1 0 1.881005 -1.508905 0.294394 13 1 0 3.876304 -0.335104 -0.396404 14 1 0 2.998305 1.261727 -0.287641 15 6 0 -1.869251 0.437616 -0.169478 16 1 0 -1.864239 1.514039 -0.205682 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3394790 1.3548656 1.3347446 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 212.9735028858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.692422588 A.U. after 11 cycles Convg = 0.5285D-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 -0.001679858 -0.000440837 -0.000575520 2 1 0.000393194 -0.000143274 -0.000413282 3 1 -0.000123765 -0.000278103 0.000443821 4 6 0.001942701 0.000943981 0.000814582 5 1 -0.000120753 -0.000457490 -0.000464917 6 1 -0.001196947 0.000435137 0.000390426 7 6 -0.001715274 0.000014695 -0.001244702 8 1 0.000785125 -0.000227651 0.000079836 9 1 0.000302116 0.000238951 0.000090916 10 6 -0.000503276 0.000150378 -0.000614943 11 6 0.000248928 0.000185431 -0.000020860 12 1 -0.000210323 -0.000328208 -0.000003024 13 1 0.000018399 -0.000213093 0.000176458 14 1 0.000040405 0.000303812 0.000000700 15 6 0.001638315 -0.000271579 0.000488242 16 1 0.000181012 0.000087851 0.000852265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942701 RMS 0.000672152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001618912 RMS 0.000449845 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.59D-04 DEPred=-7.75D-04 R= 9.79D-01 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.4000D+00 4.9334D-01 Trust test= 9.79D-01 RLast= 1.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00645 0.01422 0.01502 Eigenvalues --- 0.02700 0.03065 0.03068 0.03547 0.04092 Eigenvalues --- 0.04439 0.05353 0.05489 0.09030 0.09272 Eigenvalues --- 0.12604 0.12787 0.15443 0.15994 0.16000 Eigenvalues --- 0.16004 0.16095 0.16141 0.20703 0.21532 Eigenvalues --- 0.22001 0.23166 0.28419 0.28507 0.30868 Eigenvalues --- 0.31353 0.31726 0.31852 0.33023 0.33757 Eigenvalues --- 0.33879 0.33895 0.37209 0.37238 0.37478 Eigenvalues --- 0.60375 0.76836 RFO step: Lambda=-1.34521358D-04 EMin= 2.35749310D-03 Quartic linear search produced a step of 0.00477. Iteration 1 RMS(Cart)= 0.01731886 RMS(Int)= 0.00012447 Iteration 2 RMS(Cart)= 0.00017981 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00008 0.00000 0.00007 0.00007 2.03049 R2 2.02721 0.00052 0.00000 0.00132 0.00132 2.02853 R3 2.48852 -0.00131 0.00015 -0.00074 -0.00059 2.48793 R4 2.05155 -0.00044 -0.00004 -0.00200 -0.00204 2.04952 R5 2.05526 -0.00118 -0.00003 -0.00426 -0.00429 2.05097 R6 2.92528 0.00162 0.00003 0.00613 0.00617 2.93144 R7 2.84996 0.00102 -0.00006 0.00203 0.00197 2.85193 R8 2.05350 -0.00057 -0.00002 -0.00209 -0.00211 2.05139 R9 2.05110 -0.00034 -0.00002 -0.00134 -0.00135 2.04975 R10 2.85115 0.00043 -0.00001 0.00128 0.00127 2.85242 R11 2.48757 -0.00035 -0.00001 -0.00065 -0.00066 2.48691 R12 2.03613 -0.00038 -0.00001 -0.00125 -0.00126 2.03487 R13 2.02901 -0.00023 -0.00001 -0.00084 -0.00085 2.02815 R14 2.03144 -0.00030 -0.00001 -0.00104 -0.00105 2.03038 R15 2.03532 -0.00002 -0.00001 -0.00017 -0.00018 2.03514 A1 2.02779 0.00035 0.00000 0.00223 0.00221 2.03001 A2 2.12874 -0.00043 0.00004 -0.00203 -0.00201 2.12673 A3 2.12663 0.00007 -0.00003 -0.00014 -0.00020 2.12644 A4 1.87724 0.00013 0.00006 0.00162 0.00167 1.87891 A5 1.91118 -0.00032 0.00000 -0.00102 -0.00102 1.91016 A6 1.91344 0.00032 -0.00008 0.00464 0.00456 1.91800 A7 1.89599 -0.00038 0.00003 -0.00475 -0.00472 1.89127 A8 1.91715 -0.00010 0.00014 0.00079 0.00091 1.91807 A9 1.94743 0.00033 -0.00014 -0.00125 -0.00139 1.94603 A10 1.89740 -0.00067 0.00001 -0.00522 -0.00522 1.89218 A11 1.91263 -0.00037 0.00002 -0.00209 -0.00208 1.91055 A12 1.94162 0.00091 0.00002 0.00446 0.00449 1.94611 A13 1.87764 0.00027 -0.00001 0.00114 0.00113 1.87876 A14 1.91594 0.00001 -0.00002 0.00120 0.00119 1.91712 A15 1.91739 -0.00018 -0.00003 0.00034 0.00031 1.91771 A16 2.17907 0.00007 -0.00001 0.00017 0.00016 2.17923 A17 2.01507 0.00003 -0.00001 0.00009 0.00007 2.01515 A18 2.08897 -0.00010 0.00002 -0.00032 -0.00030 2.08866 A19 2.12569 0.00018 0.00000 0.00116 0.00116 2.12685 A20 2.12703 -0.00012 0.00000 -0.00073 -0.00073 2.12630 A21 2.03046 -0.00006 -0.00001 -0.00043 -0.00043 2.03003 A22 2.17856 0.00024 0.00000 0.00130 0.00122 2.17978 A23 2.09395 -0.00101 0.00001 -0.00590 -0.00596 2.08799 A24 2.01068 0.00077 -0.00001 0.00466 0.00458 2.01525 D1 0.00761 -0.00055 -0.00016 -0.02594 -0.02606 -0.01845 D2 -3.13698 -0.00021 -0.00007 -0.00260 -0.00271 -3.13969 D3 -3.14053 -0.00019 -0.00023 -0.01389 -0.01409 3.12856 D4 -0.00194 0.00015 -0.00014 0.00945 0.00926 0.00732 D5 -1.09739 -0.00035 0.00005 -0.00296 -0.00290 -1.10028 D6 3.13812 -0.00008 0.00005 -0.00014 -0.00010 3.13802 D7 1.01438 -0.00020 0.00005 -0.00209 -0.00204 1.01234 D8 3.14022 -0.00011 -0.00004 -0.00161 -0.00164 3.13858 D9 1.09254 0.00016 -0.00005 0.00121 0.00116 1.09370 D10 -1.03120 0.00004 -0.00004 -0.00074 -0.00078 -1.03198 D11 1.02421 0.00006 -0.00014 0.00137 0.00123 1.02544 D12 -1.02347 0.00032 -0.00015 0.00419 0.00403 -1.01944 D13 3.13597 0.00020 -0.00014 0.00224 0.00209 3.13806 D14 0.00671 0.00027 0.00009 0.04202 0.04214 0.04885 D15 -3.13200 -0.00005 0.00001 0.01969 0.01967 -3.11234 D16 2.06595 0.00057 0.00020 0.04723 0.04747 2.11342 D17 -1.07277 0.00025 0.00012 0.02490 0.02500 -1.04777 D18 -2.11357 0.00024 0.00024 0.04097 0.04124 -2.07233 D19 1.03090 -0.00009 0.00016 0.01864 0.01877 1.04967 D20 2.03602 -0.00002 -0.00018 -0.02998 -0.03016 2.00585 D21 -1.09233 0.00006 -0.00018 -0.02480 -0.02497 -1.11730 D22 -2.14631 -0.00026 -0.00017 -0.03285 -0.03301 -2.17932 D23 1.00853 -0.00019 -0.00016 -0.02766 -0.02782 0.98071 D24 -0.08495 -0.00003 -0.00020 -0.03053 -0.03073 -0.11568 D25 3.06989 0.00005 -0.00020 -0.02534 -0.02554 3.04435 D26 -3.13141 0.00012 0.00001 0.00524 0.00525 -3.12616 D27 0.01290 0.00010 0.00001 0.00480 0.00482 0.01772 D28 -0.00359 0.00004 0.00000 -0.00014 -0.00014 -0.00373 D29 3.14073 0.00002 0.00001 -0.00058 -0.00057 3.14015 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.043989 0.001800 NO RMS Displacement 0.017338 0.001200 NO Predicted change in Energy=-6.815192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068813 5.305460 1.892811 2 1 0 0.357365 6.284038 1.769178 3 1 0 -0.183586 4.960626 2.902870 4 6 0 -0.309735 4.988859 -0.582228 5 1 0 0.154655 5.966924 -0.645427 6 1 0 0.321013 4.289544 -1.121720 7 6 0 -1.697144 5.030242 -1.274882 8 1 0 -2.329744 5.727212 -0.734083 9 1 0 -2.160373 4.051277 -1.215058 10 6 0 -1.582433 5.456369 -2.718368 11 6 0 -1.870571 4.695217 -3.752545 12 1 0 -1.219487 6.457516 -2.878016 13 1 0 -1.757897 5.043755 -4.761355 14 1 0 -2.233648 3.691038 -3.633357 15 6 0 -0.425075 4.567533 0.862345 16 1 0 -0.850527 3.592091 1.027636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074489 0.000000 3 H 1.073454 1.824639 0.000000 4 C 2.506811 2.766157 3.487495 0.000000 5 H 2.632513 2.443761 3.703708 1.084557 0.000000 6 H 3.204910 3.512352 4.111240 1.085327 1.751609 7 C 3.572323 3.880633 4.444020 1.551253 2.168581 8 H 3.491454 3.714421 4.291978 2.156075 2.497510 9 H 3.950500 4.497765 4.657460 2.168961 3.058355 10 C 4.855594 4.958419 5.813850 2.530102 2.752312 11 C 5.957246 6.162587 6.871019 3.545891 3.920836 12 H 5.041039 4.910495 6.060727 2.873194 2.667095 13 H 6.870183 6.975707 7.824686 4.423266 4.631518 14 H 6.150724 6.528735 6.966841 3.833427 4.450996 15 C 1.316556 2.093071 2.092028 1.509175 2.137231 16 H 2.072496 3.042280 2.415408 2.198882 3.073982 6 7 8 9 10 6 H 0.000000 7 C 2.155237 0.000000 8 H 3.040339 1.085548 0.000000 9 H 2.494545 1.084680 1.751793 0.000000 10 C 2.744790 1.509435 2.137573 2.137343 0.000000 11 C 3.448021 2.506219 3.222882 2.633910 1.316016 12 H 3.187134 2.198933 2.522392 3.072569 1.076807 13 H 4.258832 3.487028 4.124687 3.704486 2.091610 14 H 3.632192 2.764725 3.544154 2.446080 2.092290 15 C 2.137858 2.529822 2.742481 2.755610 3.866654 16 H 2.545325 2.843700 3.138547 2.637466 4.247795 11 12 13 14 15 11 C 0.000000 12 H 2.072296 0.000000 13 H 1.073253 2.415693 0.000000 14 H 1.074433 3.041786 1.824435 0.000000 15 C 4.837662 4.265375 5.799069 4.924481 0.000000 16 H 5.010740 4.858077 6.036810 4.862887 1.076949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973528 -0.210096 0.129252 2 1 0 -3.010211 -1.283865 0.143436 3 1 0 -3.887517 0.300379 0.366616 4 6 0 -0.546122 -0.202109 -0.496635 5 1 0 -0.652265 -1.281458 -0.498479 6 1 0 -0.224175 0.098650 -1.488517 7 6 0 0.552913 0.206953 0.518833 8 1 0 0.230361 -0.090749 1.511681 9 1 0 0.661898 1.286144 0.518344 10 6 0 1.876067 -0.442625 0.193708 11 6 0 2.961554 0.204400 -0.173678 12 1 0 1.893314 -1.517145 0.261703 13 1 0 3.874965 -0.308404 -0.407311 14 1 0 2.982732 1.275597 -0.254269 15 6 0 -1.870191 0.443538 -0.168623 16 1 0 -1.873260 1.520481 -0.170340 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1480393 1.3567817 1.3382900 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 212.9600894951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.692497334 A.U. after 11 cycles Convg = 0.2140D-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 -0.000037885 -0.000444203 -0.000428308 2 1 -0.000091173 0.000130437 -0.000036874 3 1 0.000018027 0.000010954 -0.000058956 4 6 0.000558926 0.000039529 0.000248105 5 1 0.000177140 0.000123829 -0.000046698 6 1 0.000079466 -0.000322260 -0.000214550 7 6 -0.000907305 0.000137500 -0.000373597 8 1 -0.000015440 0.000104500 0.000131980 9 1 0.000074998 -0.000167253 0.000090072 10 6 0.000477100 0.000079423 0.000405400 11 6 0.000052336 -0.000064774 0.000052072 12 1 -0.000037738 0.000127428 -0.000047939 13 1 -0.000018752 0.000040905 -0.000080074 14 1 -0.000100703 -0.000142071 0.000011941 15 6 -0.000587863 0.000568471 0.000365142 16 1 0.000358864 -0.000222416 -0.000017715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907305 RMS 0.000269754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000610013 RMS 0.000163394 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -7.47D-05 DEPred=-6.82D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4000D+00 3.4728D-01 Trust test= 1.10D+00 RLast= 1.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00236 0.00433 0.01426 0.01742 Eigenvalues --- 0.02758 0.03059 0.03077 0.03624 0.04077 Eigenvalues --- 0.04535 0.05389 0.05501 0.08942 0.09226 Eigenvalues --- 0.12671 0.12784 0.15490 0.15995 0.16002 Eigenvalues --- 0.16004 0.16092 0.16106 0.20750 0.21810 Eigenvalues --- 0.22154 0.23883 0.27872 0.28690 0.31348 Eigenvalues --- 0.31687 0.31843 0.31935 0.33454 0.33866 Eigenvalues --- 0.33877 0.35069 0.37228 0.37282 0.37764 Eigenvalues --- 0.60443 0.78056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.21235527D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12651 -0.12651 Iteration 1 RMS(Cart)= 0.01568124 RMS(Int)= 0.00011597 Iteration 2 RMS(Cart)= 0.00015967 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03049 0.00009 0.00001 0.00037 0.00038 2.03087 R2 2.02853 -0.00006 0.00017 0.00018 0.00035 2.02888 R3 2.48793 -0.00061 -0.00007 0.00055 0.00048 2.48841 R4 2.04952 0.00019 -0.00026 -0.00016 -0.00042 2.04909 R5 2.05097 0.00036 -0.00054 0.00022 -0.00033 2.05065 R6 2.93144 0.00034 0.00078 0.00276 0.00354 2.93498 R7 2.85193 -0.00016 0.00025 -0.00033 -0.00008 2.85184 R8 2.05139 0.00014 -0.00027 -0.00016 -0.00043 2.05096 R9 2.04975 0.00012 -0.00017 -0.00009 -0.00026 2.04949 R10 2.85242 -0.00029 0.00016 -0.00112 -0.00096 2.85146 R11 2.48691 0.00012 -0.00008 -0.00002 -0.00011 2.48680 R12 2.03487 0.00011 -0.00016 -0.00004 -0.00020 2.03467 R13 2.02815 0.00009 -0.00011 -0.00006 -0.00016 2.02799 R14 2.03038 0.00017 -0.00013 0.00016 0.00003 2.03041 R15 2.03514 0.00006 -0.00002 0.00017 0.00015 2.03529 A1 2.03001 0.00002 0.00028 0.00013 0.00041 2.03041 A2 2.12673 -0.00004 -0.00025 -0.00034 -0.00060 2.12613 A3 2.12644 0.00002 -0.00002 0.00022 0.00020 2.12663 A4 1.87891 -0.00002 0.00021 0.00096 0.00117 1.88008 A5 1.91016 0.00002 -0.00013 -0.00043 -0.00056 1.90960 A6 1.91800 0.00011 0.00058 0.00055 0.00112 1.91912 A7 1.89127 0.00009 -0.00060 -0.00011 -0.00070 1.89056 A8 1.91807 0.00007 0.00012 0.00089 0.00100 1.91907 A9 1.94603 -0.00026 -0.00018 -0.00178 -0.00195 1.94408 A10 1.89218 0.00011 -0.00066 -0.00059 -0.00125 1.89093 A11 1.91055 0.00002 -0.00026 -0.00123 -0.00150 1.90905 A12 1.94611 -0.00053 0.00057 -0.00206 -0.00149 1.94462 A13 1.87876 -0.00002 0.00014 0.00136 0.00150 1.88026 A14 1.91712 0.00020 0.00015 0.00149 0.00164 1.91876 A15 1.91771 0.00024 0.00004 0.00113 0.00117 1.91887 A16 2.17923 -0.00022 0.00002 -0.00106 -0.00104 2.17819 A17 2.01515 0.00015 0.00001 0.00077 0.00078 2.01592 A18 2.08866 0.00008 -0.00004 0.00033 0.00029 2.08895 A19 2.12685 -0.00001 0.00015 0.00016 0.00030 2.12716 A20 2.12630 0.00001 -0.00009 -0.00007 -0.00017 2.12613 A21 2.03003 0.00000 -0.00005 -0.00009 -0.00015 2.02989 A22 2.17978 -0.00015 0.00015 -0.00001 0.00013 2.17992 A23 2.08799 0.00009 -0.00075 -0.00029 -0.00105 2.08694 A24 2.01525 0.00007 0.00058 0.00042 0.00098 2.01624 D1 -0.01845 0.00020 -0.00330 0.00310 -0.00020 -0.01865 D2 -3.13969 0.00003 -0.00034 -0.00454 -0.00489 3.13861 D3 3.12856 0.00010 -0.00178 0.00016 -0.00162 3.12694 D4 0.00732 -0.00007 0.00117 -0.00748 -0.00632 0.00100 D5 -1.10028 0.00004 -0.00037 0.00107 0.00070 -1.09958 D6 3.13802 0.00000 -0.00001 0.00046 0.00045 3.13847 D7 1.01234 0.00003 -0.00026 0.00124 0.00098 1.01332 D8 3.13858 0.00000 -0.00021 0.00022 0.00001 3.13859 D9 1.09370 -0.00004 0.00015 -0.00039 -0.00024 1.09346 D10 -1.03198 -0.00001 -0.00010 0.00039 0.00029 -1.03169 D11 1.02544 0.00002 0.00016 0.00029 0.00045 1.02589 D12 -1.01944 -0.00003 0.00051 -0.00032 0.00019 -1.01925 D13 3.13806 0.00001 0.00026 0.00046 0.00073 3.13879 D14 0.04885 0.00002 0.00533 0.02640 0.03173 0.08058 D15 -3.11234 0.00019 0.00249 0.03375 0.03623 -3.07610 D16 2.11342 0.00011 0.00600 0.02844 0.03445 2.14787 D17 -1.04777 0.00027 0.00316 0.03579 0.03895 -1.00882 D18 -2.07233 0.00010 0.00522 0.02775 0.03297 -2.03936 D19 1.04967 0.00026 0.00237 0.03510 0.03747 1.08714 D20 2.00585 -0.00002 -0.00382 -0.00790 -0.01172 1.99414 D21 -1.11730 -0.00006 -0.00316 -0.01015 -0.01331 -1.13061 D22 -2.17932 -0.00009 -0.00418 -0.00899 -0.01316 -2.19249 D23 0.98071 -0.00013 -0.00352 -0.01123 -0.01475 0.96595 D24 -0.11568 0.00015 -0.00389 -0.00574 -0.00963 -0.12531 D25 3.04435 0.00011 -0.00323 -0.00799 -0.01122 3.03313 D26 -3.12616 -0.00005 0.00066 -0.00161 -0.00094 -3.12711 D27 0.01772 0.00002 0.00061 0.00076 0.00137 0.01908 D28 -0.00373 0.00000 -0.00002 0.00073 0.00071 -0.00302 D29 3.14015 0.00006 -0.00007 0.00309 0.00302 -3.14001 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.062861 0.001800 NO RMS Displacement 0.015692 0.001200 NO Predicted change in Energy=-1.989615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082283 5.308620 1.889454 2 1 0 0.324100 6.295722 1.765189 3 1 0 -0.196691 4.964402 2.899960 4 6 0 -0.302907 4.981122 -0.586331 5 1 0 0.170182 5.954576 -0.652324 6 1 0 0.316975 4.275136 -1.129369 7 6 0 -1.695364 5.036371 -1.272046 8 1 0 -2.316632 5.740111 -0.727346 9 1 0 -2.166738 4.061689 -1.208531 10 6 0 -1.582182 5.460244 -2.715787 11 6 0 -1.871191 4.696412 -3.747669 12 1 0 -1.221417 6.461649 -2.878031 13 1 0 -1.760858 5.042473 -4.757498 14 1 0 -2.234775 3.692778 -3.625347 15 6 0 -0.417291 4.560902 0.858594 16 1 0 -0.818927 3.575496 1.024882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074691 0.000000 3 H 1.073637 1.825196 0.000000 4 C 2.507078 2.766036 3.487948 0.000000 5 H 2.634698 2.446312 3.705909 1.084334 0.000000 6 H 3.215710 3.530055 4.120004 1.085155 1.752038 7 C 3.559667 3.858626 4.433602 1.553124 2.169658 8 H 3.467872 3.673541 4.272379 2.156627 2.497172 9 H 3.936661 4.476404 4.644963 2.169414 3.058363 10 C 4.845712 4.940757 5.805347 2.529958 2.751913 11 C 5.945767 6.145624 6.860520 3.540428 3.915525 12 H 5.035475 4.896493 6.056152 2.878803 2.673470 13 H 6.860788 6.961546 7.815969 4.419052 4.627450 14 H 6.136546 6.510073 6.953449 3.824600 4.442794 15 C 1.316808 2.093126 2.092523 1.509131 2.137832 16 H 2.072160 3.042071 2.414986 2.199561 3.074310 6 7 8 9 10 6 H 0.000000 7 C 2.156233 0.000000 8 H 3.040339 1.085322 0.000000 9 H 2.494125 1.084543 1.752458 0.000000 10 C 2.743720 1.508929 2.138140 2.137635 0.000000 11 C 3.438173 2.505035 3.226466 2.633902 1.315959 12 H 3.194574 2.198916 2.519039 3.072567 1.076701 13 H 4.250825 3.486073 4.127676 3.704300 2.091660 14 H 3.616694 2.763012 3.549181 2.445756 2.092156 15 C 2.138412 2.529657 2.741028 2.753686 3.865486 16 H 2.533884 2.859750 3.162117 2.653509 4.257633 11 12 13 14 15 11 C 0.000000 12 H 2.072327 0.000000 13 H 1.073166 2.416082 0.000000 14 H 1.074448 3.041714 1.824291 0.000000 15 C 4.832168 4.268702 5.794615 4.915548 0.000000 16 H 5.014075 4.870791 6.039468 4.862408 1.077028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965912 0.215497 0.134073 2 1 0 2.994675 1.289802 0.134930 3 1 0 3.881057 -0.285646 0.387177 4 6 0 0.543950 0.182861 -0.512822 5 1 0 0.648982 1.261114 -0.558858 6 1 0 0.215144 -0.158937 -1.488846 7 6 0 -0.549199 -0.185353 0.527196 8 1 0 -0.219299 0.153636 1.504016 9 1 0 -0.656054 -1.263748 0.570539 10 6 0 -1.873896 0.449668 0.182534 11 6 0 -2.956926 -0.212857 -0.163667 12 1 0 -1.895433 1.525570 0.217964 13 1 0 -3.872698 0.288374 -0.412291 14 1 0 -2.974155 -1.286211 -0.208964 15 6 0 1.869448 -0.449418 -0.165324 16 1 0 1.882048 -1.526344 -0.157606 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0013329 1.3604158 1.3427861 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 213.0144093253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.692523645 A.U. after 12 cycles Convg = 0.5974D-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 -0.000205982 -0.000358469 -0.000689324 2 1 -0.000160079 0.000023741 0.000042837 3 1 0.000112017 0.000037656 -0.000205239 4 6 -0.000372552 -0.000016245 0.000172299 5 1 0.000204687 0.000233122 -0.000013305 6 1 0.000167594 -0.000259487 -0.000173952 7 6 0.000168674 0.000047818 0.000089035 8 1 -0.000142537 0.000086619 0.000095504 9 1 -0.000068217 -0.000145192 0.000045650 10 6 0.000083835 0.000069744 0.000281271 11 6 -0.000111317 -0.000050854 -0.000060242 12 1 0.000124907 0.000124085 -0.000040939 13 1 0.000059464 0.000051337 -0.000143017 14 1 -0.000023358 -0.000165731 0.000012921 15 6 0.000179421 0.000320665 0.000743222 16 1 -0.000016559 0.000001189 -0.000156722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743222 RMS 0.000210842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000900087 RMS 0.000163013 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.63D-05 DEPred=-1.99D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 9.25D-02 DXNew= 2.4000D+00 2.7757D-01 Trust test= 1.32D+00 RLast= 9.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00238 0.00273 0.01437 0.01825 Eigenvalues --- 0.02759 0.03065 0.03117 0.03692 0.04092 Eigenvalues --- 0.04595 0.05395 0.05515 0.08980 0.09266 Eigenvalues --- 0.12653 0.12758 0.15724 0.15996 0.16001 Eigenvalues --- 0.16004 0.16102 0.16281 0.20929 0.22067 Eigenvalues --- 0.22139 0.23700 0.28563 0.28699 0.31393 Eigenvalues --- 0.31661 0.31823 0.31866 0.33511 0.33873 Eigenvalues --- 0.33886 0.35760 0.37228 0.37264 0.38909 Eigenvalues --- 0.60618 0.77898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.26875365D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45544 -0.42009 -0.03534 Iteration 1 RMS(Cart)= 0.01605753 RMS(Int)= 0.00012494 Iteration 2 RMS(Cart)= 0.00019009 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03087 -0.00004 0.00018 -0.00011 0.00006 2.03094 R2 2.02888 -0.00022 0.00020 -0.00053 -0.00033 2.02855 R3 2.48841 -0.00090 0.00020 -0.00091 -0.00072 2.48769 R4 2.04909 0.00030 -0.00026 0.00080 0.00053 2.04963 R5 2.05065 0.00035 -0.00030 0.00081 0.00051 2.05116 R6 2.93498 -0.00021 0.00183 -0.00040 0.00143 2.93641 R7 2.85184 -0.00025 0.00003 -0.00074 -0.00071 2.85113 R8 2.05096 0.00019 -0.00027 0.00040 0.00013 2.05109 R9 2.04949 0.00016 -0.00017 0.00039 0.00022 2.04971 R10 2.85146 -0.00003 -0.00039 0.00009 -0.00030 2.85116 R11 2.48680 0.00026 -0.00007 0.00042 0.00035 2.48715 R12 2.03467 0.00016 -0.00014 0.00040 0.00026 2.03493 R13 2.02799 0.00016 -0.00010 0.00043 0.00033 2.02832 R14 2.03041 0.00016 -0.00002 0.00039 0.00036 2.03078 R15 2.03529 -0.00002 0.00006 -0.00009 -0.00003 2.03526 A1 2.03041 -0.00003 0.00026 -0.00032 -0.00006 2.03035 A2 2.12613 0.00004 -0.00034 0.00032 -0.00002 2.12611 A3 2.12663 -0.00002 0.00008 0.00001 0.00009 2.12672 A4 1.88008 -0.00002 0.00059 -0.00002 0.00057 1.88065 A5 1.90960 0.00001 -0.00029 0.00005 -0.00024 1.90935 A6 1.91912 0.00002 0.00067 -0.00009 0.00058 1.91969 A7 1.89056 0.00006 -0.00049 0.00020 -0.00029 1.89028 A8 1.91907 0.00000 0.00049 -0.00015 0.00034 1.91941 A9 1.94408 -0.00007 -0.00094 0.00001 -0.00093 1.94315 A10 1.89093 0.00010 -0.00075 0.00014 -0.00062 1.89031 A11 1.90905 0.00008 -0.00076 0.00034 -0.00041 1.90864 A12 1.94462 -0.00033 -0.00052 -0.00105 -0.00157 1.94305 A13 1.88026 -0.00006 0.00072 -0.00018 0.00053 1.88079 A14 1.91876 0.00010 0.00079 0.00040 0.00119 1.91995 A15 1.91887 0.00012 0.00054 0.00038 0.00091 1.91979 A16 2.17819 -0.00002 -0.00047 0.00007 -0.00041 2.17778 A17 2.01592 0.00002 0.00036 0.00002 0.00037 2.01630 A18 2.08895 0.00000 0.00012 -0.00015 -0.00003 2.08892 A19 2.12716 -0.00003 0.00018 -0.00006 0.00012 2.12727 A20 2.12613 0.00002 -0.00010 0.00006 -0.00004 2.12609 A21 2.02989 0.00001 -0.00008 0.00002 -0.00007 2.02982 A22 2.17992 -0.00026 0.00010 -0.00119 -0.00110 2.17882 A23 2.08694 0.00028 -0.00069 0.00157 0.00087 2.08781 A24 2.01624 -0.00003 0.00061 -0.00046 0.00015 2.01638 D1 -0.01865 0.00013 -0.00101 -0.00117 -0.00218 -0.02083 D2 3.13861 0.00014 -0.00232 0.00549 0.00317 -3.14141 D3 3.12694 0.00007 -0.00124 -0.00252 -0.00376 3.12318 D4 0.00100 0.00009 -0.00255 0.00415 0.00160 0.00260 D5 -1.09958 0.00003 0.00022 0.00186 0.00208 -1.09750 D6 3.13847 0.00000 0.00020 0.00182 0.00202 3.14049 D7 1.01332 0.00001 0.00038 0.00180 0.00218 1.01550 D8 3.13859 0.00001 -0.00005 0.00174 0.00169 3.14029 D9 1.09346 -0.00002 -0.00007 0.00170 0.00163 1.09509 D10 -1.03169 0.00000 0.00011 0.00168 0.00179 -1.02990 D11 1.02589 0.00001 0.00025 0.00179 0.00203 1.02792 D12 -1.01925 -0.00002 0.00023 0.00174 0.00197 -1.01727 D13 3.13879 0.00000 0.00040 0.00173 0.00213 3.14092 D14 0.08058 0.00008 0.01594 0.01791 0.03385 0.11442 D15 -3.07610 0.00007 0.01720 0.01150 0.02869 -3.04741 D16 2.14787 0.00008 0.01737 0.01774 0.03511 2.18298 D17 -1.00882 0.00006 0.01862 0.01133 0.02995 -0.97886 D18 -2.03936 0.00010 0.01647 0.01790 0.03438 -2.00498 D19 1.08714 0.00009 0.01773 0.01149 0.02922 1.11636 D20 1.99414 -0.00001 -0.00640 0.00465 -0.00175 1.99239 D21 -1.13061 0.00003 -0.00694 0.00927 0.00233 -1.12828 D22 -2.19249 -0.00003 -0.00716 0.00442 -0.00275 -2.19523 D23 0.96595 0.00001 -0.00770 0.00903 0.00133 0.96728 D24 -0.12531 0.00003 -0.00547 0.00466 -0.00081 -0.12612 D25 3.03313 0.00007 -0.00601 0.00928 0.00327 3.03640 D26 -3.12711 0.00005 -0.00024 0.00444 0.00420 -3.12291 D27 0.01908 -0.00001 0.00079 0.00114 0.00193 0.02101 D28 -0.00302 0.00002 0.00032 -0.00035 -0.00003 -0.00305 D29 -3.14001 -0.00005 0.00136 -0.00365 -0.00230 3.14087 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.072147 0.001800 NO RMS Displacement 0.016076 0.001200 NO Predicted change in Energy=-9.600993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096848 5.312045 1.885423 2 1 0 0.285922 6.308543 1.760871 3 1 0 -0.210513 4.968516 2.896062 4 6 0 -0.295390 4.975012 -0.589552 5 1 0 0.183452 5.945879 -0.656799 6 1 0 0.317091 4.265290 -1.136648 7 6 0 -1.691525 5.040014 -1.268612 8 1 0 -2.304449 5.748713 -0.720759 9 1 0 -2.169302 4.068534 -1.201971 10 6 0 -1.580196 5.462221 -2.712819 11 6 0 -1.877143 4.698983 -3.743124 12 1 0 -1.210150 6.460005 -2.877359 13 1 0 -1.764374 5.041959 -4.753921 14 1 0 -2.248112 3.698131 -3.618507 15 6 0 -0.406653 4.553723 0.854913 16 1 0 -0.787809 3.560132 1.020605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074725 0.000000 3 H 1.073463 1.825042 0.000000 4 C 2.505696 2.764184 3.486653 0.000000 5 H 2.634997 2.446866 3.705843 1.084617 0.000000 6 H 3.224896 3.545627 4.127425 1.085427 1.752853 7 C 3.544705 3.833697 4.420749 1.553880 2.170357 8 H 3.443307 3.630691 4.251431 2.156884 2.496521 9 H 3.920892 4.452437 4.630410 2.169864 3.058937 10 C 4.833912 4.920626 5.794767 2.529103 2.751654 11 C 5.935136 6.128906 6.850481 3.538807 3.914870 12 H 5.024077 4.875894 6.046172 2.876813 2.671579 13 H 6.850874 6.946255 7.806543 4.416375 4.625743 14 H 6.125839 6.494096 6.943003 3.823365 4.442588 15 C 1.316428 2.092800 2.092083 1.508755 2.138130 16 H 2.072326 3.042146 2.415399 2.199311 3.073894 6 7 8 9 10 6 H 0.000000 7 C 2.156884 0.000000 8 H 3.040720 1.085391 0.000000 9 H 2.495021 1.084659 1.752949 0.000000 10 C 2.741652 1.508770 2.138907 2.138240 0.000000 11 C 3.434599 2.504788 3.227880 2.634441 1.316145 12 H 3.190503 2.199128 2.520783 3.073440 1.076838 13 H 4.245041 3.486070 4.130082 3.705114 2.092041 14 H 3.614078 2.762688 3.550353 2.446029 2.092461 15 C 2.138531 2.529177 2.740871 2.751929 3.864102 16 H 2.524241 2.871806 3.181577 2.665866 4.264303 11 12 13 14 15 11 C 0.000000 12 H 2.072590 0.000000 13 H 1.073340 2.416506 0.000000 14 H 1.074640 3.042140 1.824566 0.000000 15 C 4.829636 4.267244 5.791442 4.912687 0.000000 16 H 5.017643 4.876654 6.041079 4.865480 1.077013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957219 0.219518 0.142283 2 1 0 2.977539 1.294050 0.141537 3 1 0 3.873096 -0.273835 0.407034 4 6 0 0.542965 0.168308 -0.526497 5 1 0 0.647805 1.245000 -0.604847 6 1 0 0.208192 -0.202617 -1.490081 7 6 0 -0.544667 -0.168728 0.530860 8 1 0 -0.209336 0.200992 1.494671 9 1 0 -0.649752 -1.245535 0.607867 10 6 0 -1.870878 0.454706 0.171860 11 6 0 -2.954427 -0.219190 -0.150666 12 1 0 -1.892489 1.531328 0.171209 13 1 0 -3.870749 0.273358 -0.414881 14 1 0 -2.970994 -1.293643 -0.161925 15 6 0 1.869456 -0.454287 -0.167137 16 1 0 1.888685 -1.531058 -0.154797 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8826025 1.3640770 1.3469952 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 213.0869547884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.692533403 A.U. after 10 cycles Convg = 0.8223D-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 -0.000095417 -0.000116426 -0.000300924 2 1 -0.000040195 -0.000041357 0.000035704 3 1 0.000109711 0.000012797 -0.000062885 4 6 -0.000336365 -0.000092648 -0.000168323 5 1 0.000069972 0.000048215 -0.000006700 6 1 0.000081690 -0.000004144 -0.000072790 7 6 0.000424513 0.000061086 0.000279395 8 1 -0.000115194 0.000011174 0.000027540 9 1 -0.000080432 -0.000012808 -0.000017136 10 6 0.000163340 -0.000165466 -0.000017982 11 6 0.000019465 -0.000022376 -0.000022343 12 1 -0.000020281 0.000065683 0.000001912 13 1 -0.000053938 0.000055225 -0.000015114 14 1 -0.000022257 -0.000009732 0.000003783 15 6 -0.000162813 0.000202718 0.000436938 16 1 0.000058201 0.000008059 -0.000101075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436938 RMS 0.000138882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000388843 RMS 0.000079477 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -9.76D-06 DEPred=-9.60D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 7.92D-02 DXNew= 2.4000D+00 2.3755D-01 Trust test= 1.02D+00 RLast= 7.92D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00239 0.00251 0.01468 0.02016 Eigenvalues --- 0.02798 0.03069 0.03238 0.03553 0.04105 Eigenvalues --- 0.04589 0.05419 0.05542 0.09085 0.09209 Eigenvalues --- 0.12653 0.12765 0.15645 0.16000 0.16003 Eigenvalues --- 0.16007 0.16105 0.16291 0.20871 0.21735 Eigenvalues --- 0.22227 0.23667 0.28699 0.29493 0.31324 Eigenvalues --- 0.31531 0.31748 0.31862 0.33522 0.33876 Eigenvalues --- 0.33890 0.34988 0.37232 0.37299 0.38088 Eigenvalues --- 0.60590 0.74705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.25446610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01563 0.08773 -0.18831 0.08495 Iteration 1 RMS(Cart)= 0.00398466 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03094 -0.00006 0.00003 -0.00015 -0.00011 2.03082 R2 2.02855 -0.00007 -0.00008 -0.00009 -0.00017 2.02838 R3 2.48769 -0.00035 0.00009 -0.00055 -0.00046 2.48723 R4 2.04963 0.00007 0.00014 0.00006 0.00020 2.04983 R5 2.05116 0.00009 0.00034 -0.00015 0.00019 2.05135 R6 2.93641 -0.00039 -0.00014 -0.00096 -0.00110 2.93531 R7 2.85113 0.00000 -0.00019 0.00028 0.00009 2.85123 R8 2.05109 0.00009 0.00014 0.00005 0.00019 2.05128 R9 2.04971 0.00005 0.00009 0.00000 0.00009 2.04980 R10 2.85116 0.00003 -0.00021 0.00035 0.00013 2.85130 R11 2.48715 0.00003 0.00005 0.00000 0.00005 2.48720 R12 2.03493 0.00005 0.00009 0.00003 0.00012 2.03505 R13 2.02832 0.00003 0.00006 0.00001 0.00007 2.02839 R14 2.03078 0.00002 0.00010 -0.00007 0.00003 2.03080 R15 2.03526 -0.00004 0.00003 -0.00014 -0.00011 2.03515 A1 2.03035 -0.00004 -0.00015 -0.00018 -0.00032 2.03003 A2 2.12611 0.00002 0.00011 -0.00002 0.00008 2.12620 A3 2.12672 0.00002 0.00004 0.00019 0.00023 2.12695 A4 1.88065 -0.00004 -0.00001 -0.00047 -0.00049 1.88016 A5 1.90935 0.00002 0.00003 -0.00007 -0.00005 1.90931 A6 1.91969 0.00000 -0.00026 0.00013 -0.00013 1.91957 A7 1.89028 0.00003 0.00032 -0.00012 0.00021 1.89049 A8 1.91941 0.00004 0.00003 0.00022 0.00025 1.91966 A9 1.94315 -0.00005 -0.00010 0.00029 0.00019 1.94334 A10 1.89031 0.00005 0.00030 0.00001 0.00031 1.89063 A11 1.90864 0.00007 0.00002 0.00053 0.00055 1.90919 A12 1.94305 -0.00008 -0.00056 0.00035 -0.00021 1.94285 A13 1.88079 -0.00005 0.00007 -0.00058 -0.00052 1.88028 A14 1.91995 0.00002 0.00009 0.00002 0.00011 1.92006 A15 1.91979 -0.00001 0.00011 -0.00035 -0.00025 1.91954 A16 2.17778 0.00008 -0.00013 0.00054 0.00041 2.17819 A17 2.01630 -0.00005 0.00008 -0.00028 -0.00020 2.01609 A18 2.08892 -0.00003 0.00005 -0.00020 -0.00015 2.08877 A19 2.12727 -0.00003 -0.00007 -0.00010 -0.00017 2.12711 A20 2.12609 0.00002 0.00004 0.00001 0.00006 2.12615 A21 2.02982 0.00002 0.00002 0.00009 0.00011 2.02993 A22 2.17882 -0.00008 -0.00011 -0.00023 -0.00033 2.17849 A23 2.08781 0.00014 0.00041 0.00040 0.00082 2.08863 A24 2.01638 -0.00005 -0.00028 -0.00017 -0.00045 2.01594 D1 -0.02083 0.00005 0.00216 -0.00123 0.00093 -0.01990 D2 -3.14141 -0.00001 -0.00023 -0.00113 -0.00135 3.14043 D3 3.12318 0.00012 0.00097 0.00253 0.00350 3.12668 D4 0.00260 0.00005 -0.00141 0.00263 0.00122 0.00382 D5 -1.09750 0.00000 0.00035 0.00027 0.00062 -1.09688 D6 3.14049 -0.00001 0.00009 0.00067 0.00076 3.14125 D7 1.01550 0.00001 0.00031 0.00053 0.00084 1.01633 D8 3.14029 0.00002 0.00017 0.00095 0.00111 3.14140 D9 1.09509 0.00001 -0.00010 0.00135 0.00125 1.09634 D10 -1.02990 0.00003 0.00012 0.00120 0.00133 -1.02857 D11 1.02792 -0.00002 -0.00003 0.00058 0.00055 1.02847 D12 -1.01727 -0.00003 -0.00029 0.00098 0.00069 -1.01658 D13 3.14092 -0.00001 -0.00007 0.00083 0.00076 -3.14150 D14 0.11442 -0.00001 0.00023 0.00374 0.00397 0.11840 D15 -3.04741 0.00005 0.00252 0.00365 0.00618 -3.04123 D16 2.18298 -0.00004 0.00008 0.00338 0.00345 2.18643 D17 -0.97886 0.00003 0.00237 0.00329 0.00566 -0.97320 D18 -2.00498 -0.00001 0.00044 0.00356 0.00400 -2.00099 D19 1.11636 0.00006 0.00274 0.00347 0.00620 1.12257 D20 1.99239 0.00005 0.00132 0.00482 0.00614 1.99853 D21 -1.12828 -0.00002 0.00078 0.00203 0.00281 -1.12547 D22 -2.19523 0.00007 0.00140 0.00508 0.00648 -2.18876 D23 0.96728 0.00001 0.00086 0.00228 0.00314 0.97042 D24 -0.12612 0.00001 0.00160 0.00416 0.00576 -0.12036 D25 3.03640 -0.00005 0.00106 0.00137 0.00243 3.03882 D26 -3.12291 -0.00009 -0.00048 -0.00274 -0.00322 -3.12613 D27 0.02101 -0.00002 -0.00024 -0.00109 -0.00133 0.01968 D28 -0.00305 -0.00003 0.00009 0.00016 0.00025 -0.00280 D29 3.14087 0.00005 0.00033 0.00181 0.00213 -3.14018 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.015226 0.001800 NO RMS Displacement 0.003985 0.001200 NO Predicted change in Energy=-1.642266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100418 5.313174 1.885603 2 1 0 0.277865 6.311321 1.761063 3 1 0 -0.211016 4.968934 2.896243 4 6 0 -0.294156 4.974505 -0.589140 5 1 0 0.184727 5.945492 -0.656093 6 1 0 0.318989 4.265177 -1.136202 7 6 0 -1.689428 5.039545 -1.268643 8 1 0 -2.302734 5.748676 -0.721577 9 1 0 -2.168055 4.068432 -1.201935 10 6 0 -1.576953 5.460795 -2.713115 11 6 0 -1.879661 4.699640 -3.743315 12 1 0 -1.203781 6.457440 -2.877924 13 1 0 -1.768330 5.043301 -4.754077 14 1 0 -2.255701 3.700677 -3.618629 15 6 0 -0.405879 4.553187 0.855332 16 1 0 -0.781469 3.557406 1.020208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074665 0.000000 3 H 1.073372 1.824731 0.000000 4 C 2.505311 2.763646 3.486379 0.000000 5 H 2.634644 2.446456 3.705317 1.084725 0.000000 6 H 3.225756 3.547188 4.127565 1.085527 1.752710 7 C 3.542469 3.829722 4.420064 1.553299 2.169888 8 H 3.440530 3.624854 4.251107 2.156680 2.496094 9 H 3.918850 4.448868 4.629900 2.169789 3.058901 10 C 4.832199 4.917520 5.794188 2.528500 2.751324 11 C 5.935221 6.127855 6.851324 3.540932 3.917242 12 H 5.021747 4.872046 6.045018 2.874899 2.669565 13 H 6.851285 6.945634 7.807571 4.418667 4.628375 14 H 6.127149 6.494267 6.944982 3.827284 4.446516 15 C 1.316185 2.092579 2.091922 1.508804 2.138161 16 H 2.072549 3.042220 2.416058 2.199010 3.073512 6 7 8 9 10 6 H 0.000000 7 C 2.156600 0.000000 8 H 3.040743 1.085492 0.000000 9 H 2.495679 1.084709 1.752741 0.000000 10 C 2.740575 1.508841 2.139125 2.138162 0.000000 11 C 3.438002 2.505140 3.226510 2.634428 1.316170 12 H 3.187231 2.199106 2.521880 3.073454 1.076903 13 H 4.248693 3.486329 4.128462 3.705113 2.091997 14 H 3.620791 2.763271 3.548157 2.446086 2.092527 15 C 2.138829 2.528895 2.741149 2.751836 3.863804 16 H 2.522311 2.874015 3.185864 2.668649 4.265370 11 12 13 14 15 11 C 0.000000 12 H 2.072577 0.000000 13 H 1.073376 2.416289 0.000000 14 H 1.074653 3.042190 1.824667 0.000000 15 C 4.831257 4.266149 5.793268 4.915785 0.000000 16 H 5.020147 4.876882 6.043521 4.869568 1.076956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956206 0.219354 0.145471 2 1 0 2.975128 1.293845 0.149540 3 1 0 3.873112 -0.273640 0.406946 4 6 0 0.543534 0.168414 -0.527580 5 1 0 0.648644 1.245210 -0.605611 6 1 0 0.208808 -0.201700 -1.491605 7 6 0 -0.544013 -0.168476 0.529058 8 1 0 -0.209339 0.201399 1.493153 9 1 0 -0.649276 -1.245266 0.606746 10 6 0 -1.870206 0.454582 0.169041 11 6 0 -2.955523 -0.219346 -0.147523 12 1 0 -1.891103 1.531276 0.165382 13 1 0 -3.872319 0.273384 -0.409895 14 1 0 -2.973604 -1.293828 -0.153831 15 6 0 1.869966 -0.454443 -0.168251 16 1 0 1.890169 -1.531192 -0.162120 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8932467 1.3641084 1.3469560 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 213.0960782228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.692534996 A.U. after 9 cycles Convg = 0.3753D-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 0.000117733 -0.000052488 -0.000054793 2 1 -0.000048102 0.000010484 0.000005647 3 1 -0.000043750 0.000019574 0.000002979 4 6 -0.000173204 -0.000000433 -0.000085086 5 1 0.000017369 0.000011076 0.000007833 6 1 0.000033337 -0.000002744 0.000019093 7 6 0.000263252 -0.000014315 0.000095318 8 1 -0.000046793 0.000022346 -0.000035114 9 1 -0.000030368 -0.000015045 -0.000006348 10 6 -0.000132423 0.000006324 -0.000031886 11 6 -0.000051226 0.000024391 0.000016366 12 1 0.000054344 -0.000001102 0.000003912 13 1 0.000021219 0.000002964 0.000004595 14 1 0.000032548 -0.000016436 -0.000001909 15 6 -0.000006955 -0.000008715 0.000067557 16 1 -0.000006981 0.000014119 -0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263252 RMS 0.000061094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000118581 RMS 0.000026759 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.59D-06 DEPred=-1.64D-06 R= 9.70D-01 SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.4000D+00 5.4817D-02 Trust test= 9.70D-01 RLast= 1.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00230 0.00240 0.01517 0.02079 Eigenvalues --- 0.02962 0.03039 0.03567 0.03884 0.04194 Eigenvalues --- 0.04533 0.05422 0.05525 0.08920 0.09278 Eigenvalues --- 0.12731 0.12853 0.15530 0.15968 0.16002 Eigenvalues --- 0.16006 0.16097 0.16184 0.20649 0.21986 Eigenvalues --- 0.22309 0.24201 0.27207 0.28722 0.31350 Eigenvalues --- 0.31705 0.31813 0.31869 0.33484 0.33874 Eigenvalues --- 0.33886 0.34840 0.37228 0.37333 0.37819 Eigenvalues --- 0.60636 0.75138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.45161049D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88226 0.20880 -0.15429 0.02803 0.03521 Iteration 1 RMS(Cart)= 0.00123537 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03082 -0.00001 -0.00001 -0.00003 -0.00004 2.03079 R2 2.02838 0.00000 -0.00008 0.00007 -0.00001 2.02837 R3 2.48723 -0.00004 -0.00002 -0.00013 -0.00015 2.48708 R4 2.04983 0.00002 0.00012 -0.00006 0.00006 2.04990 R5 2.05135 0.00001 0.00020 -0.00015 0.00004 2.05139 R6 2.93531 -0.00012 -0.00018 -0.00039 -0.00057 2.93474 R7 2.85123 0.00002 -0.00014 0.00024 0.00010 2.85133 R8 2.05128 0.00002 0.00009 0.00000 0.00009 2.05137 R9 2.04980 0.00003 0.00007 0.00001 0.00008 2.04988 R10 2.85130 0.00001 -0.00003 0.00008 0.00005 2.85135 R11 2.48720 -0.00002 0.00006 -0.00009 -0.00004 2.48716 R12 2.03505 0.00002 0.00007 -0.00001 0.00006 2.03511 R13 2.02839 0.00000 0.00006 -0.00007 0.00000 2.02838 R14 2.03080 0.00000 0.00007 -0.00006 0.00000 2.03080 R15 2.03515 -0.00001 0.00001 -0.00005 -0.00004 2.03511 A1 2.03003 0.00000 -0.00007 0.00000 -0.00007 2.02996 A2 2.12620 0.00000 0.00010 -0.00008 0.00002 2.12621 A3 2.12695 0.00000 -0.00002 0.00008 0.00006 2.12701 A4 1.88016 -0.00001 -0.00002 -0.00017 -0.00019 1.87997 A5 1.90931 0.00000 0.00006 -0.00001 0.00004 1.90935 A6 1.91957 -0.00001 -0.00016 0.00003 -0.00013 1.91944 A7 1.89049 0.00003 0.00016 0.00015 0.00031 1.89080 A8 1.91966 -0.00002 -0.00009 -0.00002 -0.00011 1.91955 A9 1.94334 0.00000 0.00007 0.00001 0.00008 1.94342 A10 1.89063 0.00002 0.00017 0.00010 0.00027 1.89090 A11 1.90919 -0.00001 0.00007 0.00019 0.00025 1.90944 A12 1.94285 0.00007 -0.00018 0.00053 0.00034 1.94319 A13 1.88028 0.00000 -0.00002 -0.00022 -0.00024 1.88004 A14 1.92006 -0.00006 -0.00005 -0.00044 -0.00049 1.91958 A15 1.91954 -0.00003 0.00003 -0.00018 -0.00015 1.91939 A16 2.17819 0.00002 -0.00002 0.00016 0.00014 2.17833 A17 2.01609 -0.00002 0.00001 -0.00013 -0.00012 2.01597 A18 2.08877 0.00000 0.00001 -0.00003 -0.00002 2.08874 A19 2.12711 -0.00002 -0.00003 -0.00009 -0.00012 2.12699 A20 2.12615 0.00001 0.00003 0.00004 0.00007 2.12621 A21 2.02993 0.00001 0.00001 0.00005 0.00006 2.02998 A22 2.17849 -0.00003 -0.00011 -0.00002 -0.00013 2.17836 A23 2.08863 0.00002 0.00026 -0.00009 0.00017 2.08880 A24 2.01594 0.00001 -0.00016 0.00011 -0.00004 2.01589 D1 -0.01990 0.00004 0.00062 0.00076 0.00138 -0.01852 D2 3.14043 0.00005 0.00085 0.00025 0.00111 3.14154 D3 3.12668 -0.00005 -0.00016 -0.00062 -0.00078 3.12591 D4 0.00382 -0.00004 0.00007 -0.00112 -0.00105 0.00278 D5 -1.09688 0.00001 0.00017 -0.00002 0.00015 -1.09673 D6 3.14125 0.00001 0.00007 0.00008 0.00015 3.14140 D7 1.01633 -0.00001 0.00011 -0.00017 -0.00006 1.01627 D8 3.14140 0.00000 0.00008 0.00010 0.00018 3.14158 D9 1.09634 0.00000 -0.00002 0.00020 0.00018 1.09652 D10 -1.02857 -0.00002 0.00002 -0.00004 -0.00003 -1.02860 D11 1.02847 0.00001 0.00005 0.00002 0.00007 1.02854 D12 -1.01658 0.00000 -0.00006 0.00012 0.00006 -1.01652 D13 -3.14150 -0.00001 -0.00002 -0.00013 -0.00015 3.14154 D14 0.11840 0.00001 -0.00088 0.00084 -0.00004 0.11836 D15 -3.04123 0.00001 -0.00110 0.00132 0.00023 -3.04101 D16 2.18643 -0.00001 -0.00106 0.00064 -0.00042 2.18601 D17 -0.97320 -0.00002 -0.00128 0.00112 -0.00016 -0.97336 D18 -2.00099 0.00001 -0.00088 0.00083 -0.00005 -2.00104 D19 1.12257 0.00000 -0.00110 0.00131 0.00021 1.12278 D20 1.99853 -0.00001 0.00092 0.00128 0.00220 2.00073 D21 -1.12547 0.00002 0.00160 0.00126 0.00286 -1.12261 D22 -2.18876 0.00002 0.00098 0.00145 0.00244 -2.18632 D23 0.97042 0.00004 0.00166 0.00144 0.00310 0.97352 D24 -0.12036 -0.00003 0.00094 0.00081 0.00175 -0.11861 D25 3.03882 -0.00001 0.00162 0.00079 0.00241 3.04124 D26 -3.12613 0.00003 0.00064 -0.00020 0.00044 -3.12569 D27 0.01968 -0.00002 0.00008 -0.00049 -0.00042 0.01927 D28 -0.00280 0.00000 -0.00007 -0.00018 -0.00025 -0.00306 D29 -3.14018 -0.00004 -0.00063 -0.00048 -0.00111 -3.14129 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004786 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-3.015200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100538 5.313307 1.885662 2 1 0 0.276219 6.312004 1.761074 3 1 0 -0.211770 4.969466 2.896365 4 6 0 -0.293779 4.974473 -0.588995 5 1 0 0.184764 5.945680 -0.655743 6 1 0 0.320083 4.265505 -1.135766 7 6 0 -1.688634 5.038960 -1.268718 8 1 0 -2.302577 5.747895 -0.722015 9 1 0 -2.167172 4.067742 -1.202195 10 6 0 -1.576489 5.460408 -2.713186 11 6 0 -1.881043 4.700135 -3.743469 12 1 0 -1.201248 6.456324 -2.877893 13 1 0 -1.769403 5.043977 -4.754132 14 1 0 -2.258217 3.701570 -3.618998 15 6 0 -0.405587 4.553120 0.855518 16 1 0 -0.780608 3.557132 1.020293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073368 1.824672 0.000000 4 C 2.505211 2.763461 3.486328 0.000000 5 H 2.634395 2.446133 3.705092 1.084759 0.000000 6 H 3.225498 3.547079 4.127531 1.085551 1.752633 7 C 3.542236 3.828960 4.419715 1.552999 2.169678 8 H 3.440614 3.624106 4.250894 2.156651 2.496072 9 H 3.918836 4.448353 4.629784 2.169742 3.058899 10 C 4.832130 4.916986 5.794009 2.528570 2.751467 11 C 5.935764 6.127960 6.851745 3.541945 3.918289 12 H 5.020908 4.870704 6.044160 2.873750 2.668284 13 H 6.851607 6.945529 7.807809 4.419351 4.629107 14 H 6.128178 6.494837 6.945895 3.828866 4.448041 15 C 1.316107 2.092502 2.091881 1.508859 2.138141 16 H 2.072561 3.042197 2.416177 2.199015 3.073467 6 7 8 9 10 6 H 0.000000 7 C 2.156584 0.000000 8 H 3.040890 1.085541 0.000000 9 H 2.495989 1.084752 1.752661 0.000000 10 C 2.740991 1.508868 2.138835 2.138111 0.000000 11 C 3.440054 2.505237 3.225627 2.634361 1.316150 12 H 3.185772 2.199070 2.522421 3.073483 1.076933 13 H 4.250241 3.486353 4.127680 3.705065 2.091911 14 H 3.623823 2.763485 3.547100 2.446080 2.092548 15 C 2.138815 2.528760 2.741289 2.751900 3.863914 16 H 2.522281 2.874004 3.186137 2.668846 4.265531 11 12 13 14 15 11 C 0.000000 12 H 2.072570 0.000000 13 H 1.073374 2.416154 0.000000 14 H 1.074655 3.042218 1.824698 0.000000 15 C 4.832107 4.265398 5.793885 4.917181 0.000000 16 H 5.021039 4.876280 6.044204 4.871059 1.076933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956201 0.219136 0.146242 2 1 0 2.974642 1.293600 0.153349 3 1 0 3.872929 -0.274121 0.407828 4 6 0 0.543816 0.169242 -0.527548 5 1 0 0.649065 1.246199 -0.603624 6 1 0 0.209663 -0.198965 -1.492527 7 6 0 -0.543914 -0.169416 0.527894 8 1 0 -0.209851 0.198741 1.492913 9 1 0 -0.649374 -1.246351 0.603898 10 6 0 -1.870151 0.454263 0.169007 11 6 0 -2.956121 -0.218998 -0.146651 12 1 0 -1.890260 1.531000 0.164787 13 1 0 -3.872681 0.274398 -0.408584 14 1 0 -2.974804 -1.293469 -0.153376 15 6 0 1.870205 -0.454237 -0.168908 16 1 0 1.890448 -1.530972 -0.164889 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9014022 1.3639523 1.3467536 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 213.0964714636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.692535271 A.U. after 8 cycles Convg = 0.8411D-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 -0.000038048 0.000050569 0.000039244 2 1 0.000022641 -0.000001385 -0.000000556 3 1 0.000008075 -0.000007217 0.000005363 4 6 -0.000049546 0.000018829 -0.000036183 5 1 0.000003917 -0.000000080 0.000010641 6 1 0.000005878 -0.000005029 0.000011874 7 6 0.000048200 -0.000007273 0.000020854 8 1 -0.000006126 0.000006392 -0.000002804 9 1 -0.000003827 -0.000002305 -0.000000406 10 6 -0.000011269 -0.000000234 -0.000011006 11 6 0.000000371 -0.000001412 0.000001843 12 1 0.000001884 0.000001228 0.000002621 13 1 -0.000004175 0.000001699 -0.000001519 14 1 0.000001704 -0.000000429 -0.000001062 15 6 0.000027550 -0.000054362 -0.000044116 16 1 -0.000007229 0.000001010 0.000005210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054362 RMS 0.000020210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057021 RMS 0.000010173 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.75D-07 DEPred=-3.02D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 6.75D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00218 0.00241 0.01532 0.02166 Eigenvalues --- 0.02970 0.03181 0.03583 0.04053 0.04545 Eigenvalues --- 0.04760 0.05374 0.05537 0.08385 0.09236 Eigenvalues --- 0.12725 0.12836 0.15662 0.15930 0.16002 Eigenvalues --- 0.16005 0.16105 0.16173 0.20318 0.21988 Eigenvalues --- 0.22044 0.23616 0.26286 0.28760 0.31343 Eigenvalues --- 0.31676 0.31760 0.31866 0.33501 0.33872 Eigenvalues --- 0.33890 0.35149 0.37227 0.37347 0.38018 Eigenvalues --- 0.60731 0.75610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.55248895D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89971 0.11479 -0.00992 -0.03242 0.02784 Iteration 1 RMS(Cart)= 0.00028061 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00001 -0.00001 0.00002 0.00001 2.03080 R2 2.02837 0.00001 -0.00001 0.00002 0.00001 2.02838 R3 2.48708 0.00006 -0.00001 0.00007 0.00006 2.48714 R4 2.04990 0.00000 0.00001 0.00001 0.00002 2.04992 R5 2.05139 0.00000 0.00001 0.00002 0.00003 2.05142 R6 2.93474 -0.00003 -0.00005 -0.00010 -0.00015 2.93459 R7 2.85133 0.00001 -0.00001 0.00003 0.00002 2.85135 R8 2.05137 0.00001 0.00001 0.00003 0.00004 2.05141 R9 2.04988 0.00000 0.00000 0.00003 0.00003 2.04991 R10 2.85135 0.00001 0.00002 0.00000 0.00003 2.85137 R11 2.48716 0.00000 0.00001 -0.00001 0.00000 2.48716 R12 2.03511 0.00000 0.00000 0.00001 0.00002 2.03512 R13 2.02838 0.00000 0.00001 0.00000 0.00001 2.02839 R14 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 R15 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A1 2.02996 0.00000 -0.00001 0.00002 0.00001 2.02996 A2 2.12621 0.00000 0.00002 0.00000 0.00001 2.12623 A3 2.12701 0.00000 -0.00001 -0.00002 -0.00002 2.12699 A4 1.87997 0.00000 -0.00002 0.00003 0.00001 1.87999 A5 1.90935 0.00001 0.00001 0.00008 0.00009 1.90944 A6 1.91944 -0.00001 -0.00002 -0.00006 -0.00008 1.91936 A7 1.89080 0.00001 -0.00001 0.00013 0.00012 1.89092 A8 1.91955 -0.00001 -0.00001 -0.00009 -0.00010 1.91945 A9 1.94342 0.00000 0.00004 -0.00009 -0.00004 1.94337 A10 1.89090 0.00000 0.00001 0.00003 0.00004 1.89094 A11 1.90944 -0.00001 0.00002 0.00000 0.00002 1.90946 A12 1.94319 0.00003 0.00000 0.00014 0.00013 1.94332 A13 1.88004 0.00000 -0.00002 -0.00002 -0.00004 1.88000 A14 1.91958 -0.00001 0.00001 -0.00014 -0.00013 1.91944 A15 1.91939 -0.00001 -0.00002 -0.00001 -0.00003 1.91936 A16 2.17833 0.00000 0.00002 -0.00001 0.00001 2.17834 A17 2.01597 0.00000 -0.00001 -0.00002 -0.00003 2.01594 A18 2.08874 0.00000 -0.00001 0.00003 0.00002 2.08876 A19 2.12699 0.00000 0.00000 -0.00002 -0.00001 2.12697 A20 2.12621 0.00000 0.00000 0.00002 0.00002 2.12623 A21 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 A22 2.17836 0.00000 0.00000 -0.00003 -0.00004 2.17832 A23 2.08880 0.00000 0.00003 -0.00004 -0.00001 2.08878 A24 2.01589 0.00001 -0.00003 0.00007 0.00004 2.01594 D1 -0.01852 -0.00002 -0.00013 -0.00039 -0.00052 -0.01904 D2 3.14154 -0.00001 0.00002 -0.00025 -0.00023 3.14130 D3 3.12591 0.00000 0.00016 -0.00005 0.00011 3.12602 D4 0.00278 0.00001 0.00031 0.00009 0.00039 0.00317 D5 -1.09673 0.00000 -0.00002 0.00016 0.00015 -1.09658 D6 3.14140 0.00001 -0.00001 0.00017 0.00016 3.14156 D7 1.01627 0.00000 0.00000 0.00009 0.00009 1.01636 D8 3.14158 -0.00001 0.00001 0.00001 0.00001 -3.14159 D9 1.09652 0.00000 0.00001 0.00001 0.00002 1.09655 D10 -1.02860 -0.00001 0.00002 -0.00006 -0.00004 -1.02865 D11 1.02854 0.00000 0.00000 0.00008 0.00008 1.02862 D12 -1.01652 0.00000 0.00001 0.00009 0.00009 -1.01643 D13 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D14 0.11836 0.00001 -0.00067 0.00044 -0.00023 0.11814 D15 -3.04101 0.00000 -0.00081 0.00031 -0.00050 -3.04150 D16 2.18601 0.00000 -0.00071 0.00039 -0.00031 2.18569 D17 -0.97336 -0.00001 -0.00085 0.00026 -0.00059 -0.97395 D18 -2.00104 0.00000 -0.00070 0.00044 -0.00026 -2.00130 D19 1.12278 -0.00001 -0.00084 0.00031 -0.00053 1.12225 D20 2.00073 0.00000 0.00019 0.00027 0.00045 2.00118 D21 -1.12261 0.00000 0.00014 0.00025 0.00038 -1.12223 D22 -2.18632 0.00001 0.00020 0.00030 0.00050 -2.18582 D23 0.97352 0.00000 0.00015 0.00028 0.00043 0.97395 D24 -0.11861 0.00000 0.00017 0.00018 0.00035 -0.11825 D25 3.04124 -0.00001 0.00012 0.00016 0.00028 3.04152 D26 -3.12569 0.00000 -0.00005 -0.00011 -0.00015 -3.12584 D27 0.01927 0.00000 -0.00001 -0.00015 -0.00016 0.01911 D28 -0.00306 0.00000 0.00001 -0.00009 -0.00008 -0.00313 D29 -3.14129 0.00000 0.00005 -0.00013 -0.00008 -3.14137 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.642217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3161 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,7) 1.553 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0848 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5089 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0769 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0747 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3079 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.823 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8689 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.7144 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.3975 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.9755 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.3346 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.982 -DE/DX = 0.0 ! ! A9 A(7,4,15) 111.3497 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.3404 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.4028 -DE/DX = 0.0 ! ! A12 A(4,7,10) 111.3366 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.7181 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.9836 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.9729 -DE/DX = 0.0 ! ! A16 A(7,10,11) 124.8092 -DE/DX = 0.0 ! ! A17 A(7,10,12) 115.5064 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6763 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8674 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.823 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3093 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.8109 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6792 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5023 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -1.0612 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.9967 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.1012 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.1592 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -62.8378 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 179.9888 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) 58.2281 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -180.0006 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 62.826 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -58.9347 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 58.9311 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -58.2423 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 179.997 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 6.7816 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -174.2368 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 125.2489 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -55.7694 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -114.6512 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 64.3305 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 114.6333 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -64.3209 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -125.267 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 55.7788 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -6.7957 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 174.25 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) -179.0888 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) 1.1038 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -0.1751 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -179.9825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100538 5.313307 1.885662 2 1 0 0.276219 6.312004 1.761074 3 1 0 -0.211770 4.969466 2.896365 4 6 0 -0.293779 4.974473 -0.588995 5 1 0 0.184764 5.945680 -0.655743 6 1 0 0.320083 4.265505 -1.135766 7 6 0 -1.688634 5.038960 -1.268718 8 1 0 -2.302577 5.747895 -0.722015 9 1 0 -2.167172 4.067742 -1.202195 10 6 0 -1.576489 5.460408 -2.713186 11 6 0 -1.881043 4.700135 -3.743469 12 1 0 -1.201248 6.456324 -2.877893 13 1 0 -1.769403 5.043977 -4.754132 14 1 0 -2.258217 3.701570 -3.618998 15 6 0 -0.405587 4.553120 0.855518 16 1 0 -0.780608 3.557132 1.020293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073368 1.824672 0.000000 4 C 2.505211 2.763461 3.486328 0.000000 5 H 2.634395 2.446133 3.705092 1.084759 0.000000 6 H 3.225498 3.547079 4.127531 1.085551 1.752633 7 C 3.542236 3.828960 4.419715 1.552999 2.169678 8 H 3.440614 3.624106 4.250894 2.156651 2.496072 9 H 3.918836 4.448353 4.629784 2.169742 3.058899 10 C 4.832130 4.916986 5.794009 2.528570 2.751467 11 C 5.935764 6.127960 6.851745 3.541945 3.918289 12 H 5.020908 4.870704 6.044160 2.873750 2.668284 13 H 6.851607 6.945529 7.807809 4.419351 4.629107 14 H 6.128178 6.494837 6.945895 3.828866 4.448041 15 C 1.316107 2.092502 2.091881 1.508859 2.138141 16 H 2.072561 3.042197 2.416177 2.199015 3.073467 6 7 8 9 10 6 H 0.000000 7 C 2.156584 0.000000 8 H 3.040890 1.085541 0.000000 9 H 2.495989 1.084752 1.752661 0.000000 10 C 2.740991 1.508868 2.138835 2.138111 0.000000 11 C 3.440054 2.505237 3.225627 2.634361 1.316150 12 H 3.185772 2.199070 2.522421 3.073483 1.076933 13 H 4.250241 3.486353 4.127680 3.705065 2.091911 14 H 3.623823 2.763485 3.547100 2.446080 2.092548 15 C 2.138815 2.528760 2.741289 2.751900 3.863914 16 H 2.522281 2.874004 3.186137 2.668846 4.265531 11 12 13 14 15 11 C 0.000000 12 H 2.072570 0.000000 13 H 1.073374 2.416154 0.000000 14 H 1.074655 3.042218 1.824698 0.000000 15 C 4.832107 4.265398 5.793885 4.917181 0.000000 16 H 5.021039 4.876280 6.044204 4.871059 1.076933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956201 0.219136 0.146242 2 1 0 2.974642 1.293600 0.153349 3 1 0 3.872929 -0.274121 0.407828 4 6 0 0.543816 0.169242 -0.527548 5 1 0 0.649065 1.246199 -0.603624 6 1 0 0.209663 -0.198965 -1.492527 7 6 0 -0.543914 -0.169416 0.527894 8 1 0 -0.209851 0.198741 1.492913 9 1 0 -0.649374 -1.246351 0.603898 10 6 0 -1.870151 0.454263 0.169007 11 6 0 -2.956121 -0.218998 -0.146651 12 1 0 -1.890260 1.531000 0.164787 13 1 0 -3.872681 0.274398 -0.408584 14 1 0 -2.974804 -1.293469 -0.153376 15 6 0 1.870205 -0.454237 -0.168908 16 1 0 1.890448 -1.530972 -0.164889 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9014022 1.3639523 1.3467536 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52794 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34214 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43778 0.51321 0.53022 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85534 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94061 0.98694 0.99995 1.01557 1.01848 Alpha virt. eigenvalues -- 1.09460 1.10505 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21509 1.27299 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39496 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43030 1.46180 1.62116 1.66277 1.72140 Alpha virt. eigenvalues -- 1.76262 1.81101 1.98568 2.16372 2.22788 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195546 0.399807 0.396013 -0.080096 0.001785 0.000951 2 H 0.399807 0.469533 -0.021669 -0.001950 0.002262 0.000057 3 H 0.396013 -0.021669 0.466145 0.002628 0.000055 -0.000059 4 C -0.080096 -0.001950 0.002628 5.462922 0.391650 0.382650 5 H 0.001785 0.002262 0.000055 0.391650 0.499276 -0.022578 6 H 0.000951 0.000057 -0.000059 0.382650 -0.022578 0.500973 7 C 0.000760 0.000056 -0.000070 0.234631 -0.043504 -0.049131 8 H 0.000918 0.000062 -0.000010 -0.049118 -0.001044 0.003367 9 H 0.000182 0.000003 0.000000 -0.043494 0.002813 -0.001045 10 C -0.000055 -0.000001 0.000001 -0.082198 -0.000105 0.000963 11 C 0.000000 0.000000 0.000000 0.000759 0.000183 0.000920 12 H 0.000002 0.000000 0.000000 -0.000138 0.001403 0.000209 13 H 0.000000 0.000000 0.000000 -0.000070 0.000000 -0.000010 14 H 0.000000 0.000000 0.000000 0.000056 0.000003 0.000062 15 C 0.544566 -0.054810 -0.051140 0.273827 -0.049626 -0.045496 16 H -0.040981 0.002310 -0.002116 -0.040152 0.002211 -0.000554 7 8 9 10 11 12 1 C 0.000760 0.000918 0.000182 -0.000055 0.000000 0.000002 2 H 0.000056 0.000062 0.000003 -0.000001 0.000000 0.000000 3 H -0.000070 -0.000010 0.000000 0.000001 0.000000 0.000000 4 C 0.234631 -0.049118 -0.043494 -0.082198 0.000759 -0.000138 5 H -0.043504 -0.001044 0.002813 -0.000105 0.000183 0.001403 6 H -0.049131 0.003367 -0.001045 0.000963 0.000920 0.000209 7 C 5.462906 0.382650 0.391649 0.273827 -0.080096 -0.040147 8 H 0.382650 0.500965 -0.022574 -0.045494 0.000952 -0.000554 9 H 0.391649 -0.022574 0.499264 -0.049627 0.001784 0.002211 10 C 0.273827 -0.045494 -0.049627 5.268878 0.544560 0.398241 11 C -0.080096 0.000952 0.001784 0.544560 5.195563 -0.040984 12 H -0.040147 -0.000554 0.002211 0.398241 -0.040984 0.459304 13 H 0.002628 -0.000059 0.000055 -0.051139 0.396011 -0.002115 14 H -0.001949 0.000057 0.002262 -0.054805 0.399801 0.002310 15 C -0.082147 0.000961 -0.000103 0.004459 -0.000055 -0.000032 16 H -0.000136 0.000209 0.001402 -0.000032 0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.544566 -0.040981 2 H 0.000000 0.000000 -0.054810 0.002310 3 H 0.000000 0.000000 -0.051140 -0.002116 4 C -0.000070 0.000056 0.273827 -0.040152 5 H 0.000000 0.000003 -0.049626 0.002211 6 H -0.000010 0.000062 -0.045496 -0.000554 7 C 0.002628 -0.001949 -0.082147 -0.000136 8 H -0.000059 0.000057 0.000961 0.000209 9 H 0.000055 0.002262 -0.000103 0.001402 10 C -0.051139 -0.054805 0.004459 -0.000032 11 C 0.396011 0.399801 -0.000055 0.000002 12 H -0.002115 0.002310 -0.000032 0.000000 13 H 0.466147 -0.021668 0.000001 0.000000 14 H -0.021668 0.469534 -0.000001 0.000000 15 C 0.000001 -0.000001 5.268826 0.398242 16 H 0.000000 0.000000 0.398242 0.459305 Mulliken atomic charges: 1 1 C -0.419399 2 H 0.204340 3 H 0.210222 4 C -0.451907 5 H 0.215216 6 H 0.228720 7 C -0.451925 8 H 0.228711 9 H 0.215218 10 C -0.207472 11 C -0.419398 12 H 0.220293 13 H 0.210220 14 H 0.204339 15 C -0.207471 16 H 0.220292 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004836 4 C -0.007970 7 C -0.007996 10 C 0.012820 11 C -0.004840 15 C 0.012821 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9005 YY= -36.1943 ZZ= -42.0923 XY= 0.0382 XZ= 1.6299 YZ= 0.2360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1618 YY= 2.8681 ZZ= -3.0300 XY= 0.0382 XZ= 1.6299 YZ= 0.2360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= 0.0001 ZZZ= 0.0015 XYY= -0.0004 XXY= -0.0010 XXZ= -0.0030 XZZ= -0.0013 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0773 YYYY= -93.2248 ZZZZ= -87.8512 XXXY= -3.8848 XXXZ= 36.2593 YYYX= 1.7130 YYYZ= 0.1167 ZZZX= 1.0287 ZZZY= 1.3298 XXYY= -183.1927 XXZZ= -217.8696 YYZZ= -33.4080 XXYZ= -1.2521 YYXZ= 0.6189 ZZXY= 0.2032 N-N= 2.130964714636D+02 E-N=-9.643680294971D+02 KE= 2.312829700639D+02 1|1|UNPC-CHWS-LAP11|FOpt|RHF|3-21G|C6H10|CBL08|09-Dec-2010|0||# opt hf /3-21g geom=connectivity||Ci anti structure 1st opt||0,1|C,-0.10053801 34,5.3133068758,1.8856623416|H,0.2762194975,6.3120044963,1.7610742047| H,-0.2117701608,4.9694664675,2.8963649807|C,-0.2937786346,4.9744732481 ,-0.5889952396|H,0.1847639202,5.9456803228,-0.6557432868|H,0.320083161 8,4.2655050586,-1.1357660383|C,-1.6886343251,5.0389598577,-1.268718493 8|H,-2.3025768483,5.7478946432,-0.7220151822|H,-2.1671722629,4.0677422 026,-1.2021954105|C,-1.576489011,5.4604077964,-2.7131862514|C,-1.88104 34527,4.7001345258,-3.7434685845|H,-1.2012481363,6.456324458,-2.877893 21|H,-1.7694033877,5.0439770806,-4.7541320859|H,-2.2582171206,3.701570 4768,-3.6189981473|C,-0.405587375,4.5531203954,0.8555176424|H,-0.78060 78511,3.5571320944,1.0202927608||Version=IA32W-G09RevB.01|State=1-A|HF =-231.6925353|RMSD=8.411e-009|RMSF=2.021e-005|Dipole=-0.0000329,0.0000 076,0.0000108|Quadrupole=-2.2535986,1.6517815,0.6018171,1.4547725,-0.3 420329,-0.0080973|PG=C01 [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 09 15:40:57 2010.