Entering Link 1 = C:\G09W\l1.exe PID= 3740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\anti1 C2h\anti_hex_opt .ch k -------------------------------- # 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; ----------- syn hex opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65948 0.38075 0. C 0.65948 -0.38075 0. C -0.48108 1.68917 -0.70515 C -1.51404 2.52925 -0.8269 C 1.7034 0.42796 -0.70515 C 2.94741 -0.04658 -0.8269 H -1.43451 -0.22073 -0.52566 H -0.98081 0.56584 1.04941 H 0.5261 -1.35269 -0.52566 H 0.98044 -0.56648 1.04941 H 0.49987 1.95943 -1.12312 H -1.38295 3.49067 -1.34504 H -2.49499 2.25898 -0.40892 H 1.44698 1.41261 -1.12312 H 3.71449 0.54766 -1.34504 H 3.20383 -1.03123 -0.40892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 estimate D2E/DX2 ! ! R2 R(1,3) 1.497 estimate D2E/DX2 ! ! R3 R(1,7) 1.113 estimate D2E/DX2 ! ! R4 R(1,8) 1.113 estimate D2E/DX2 ! ! R5 R(2,5) 1.497 estimate D2E/DX2 ! ! R6 R(2,9) 1.113 estimate D2E/DX2 ! ! R7 R(2,10) 1.113 estimate D2E/DX2 ! ! R8 R(3,4) 1.337 estimate D2E/DX2 ! ! R9 R(3,11) 1.1 estimate D2E/DX2 ! ! R10 R(4,12) 1.1 estimate D2E/DX2 ! ! R11 R(4,13) 1.1 estimate D2E/DX2 ! ! R12 R(5,6) 1.337 estimate D2E/DX2 ! ! R13 R(5,14) 1.1 estimate D2E/DX2 ! ! R14 R(6,15) 1.1 estimate D2E/DX2 ! ! R15 R(6,16) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4418 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4618 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4418 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4619 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.52 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4418 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4618 estimate D2E/DX2 ! ! A10 A(5,2,9) 109.4418 estimate D2E/DX2 ! ! A11 A(5,2,10) 109.4619 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.52 estimate D2E/DX2 ! ! A13 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(2,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -119.9636 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 120.0004 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 119.9636 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -120.036 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -120.0004 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 120.036 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 0.0 estimate D2E/DX2 ! ! D12 D(7,1,3,4) 60.0363 estimate D2E/DX2 ! ! D13 D(7,1,3,11) -119.9636 estimate D2E/DX2 ! ! D14 D(8,1,3,4) -59.9996 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 120.0004 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(1,2,5,14) 0.0 estimate D2E/DX2 ! ! D18 D(9,2,5,6) -60.0363 estimate D2E/DX2 ! ! D19 D(9,2,5,14) 119.9636 estimate D2E/DX2 ! ! D20 D(10,2,5,6) 59.9996 estimate D2E/DX2 ! ! D21 D(10,2,5,14) -120.0004 estimate D2E/DX2 ! ! D22 D(1,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) -0.0001 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D26 D(2,5,6,15) 180.0 estimate D2E/DX2 ! ! D27 D(2,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -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 -0.659478 0.380750 0.000000 2 6 0 0.659478 -0.380750 0.000000 3 6 0 -0.481077 1.689166 -0.705145 4 6 0 -1.514040 2.529245 -0.826897 5 6 0 1.703400 0.427957 -0.705145 6 6 0 2.947411 -0.046576 -0.826897 7 1 0 -1.434513 -0.220726 -0.525659 8 1 0 -0.980810 0.565844 1.049407 9 1 0 0.526102 -1.352688 -0.525659 10 1 0 0.980440 -0.566485 1.049407 11 1 0 0.499869 1.959429 -1.123119 12 1 0 -1.382950 3.490673 -1.345040 13 1 0 -2.494987 2.258982 -0.408924 14 1 0 1.446982 1.412613 -1.123119 15 1 0 3.714487 0.547665 -1.345040 16 1 0 3.203829 -1.031232 -0.408924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522999 0.000000 3 C 1.497000 2.466303 0.000000 4 C 2.455619 3.725052 1.337000 0.000000 5 C 2.466303 1.497000 2.522417 3.844757 0.000000 6 C 3.725052 2.455619 3.844757 5.151640 1.337000 7 H 1.113000 2.164884 2.142182 2.767564 3.209284 8 H 1.113000 2.165142 2.142437 2.767634 3.209742 9 H 2.164884 1.113000 3.209284 4.395717 2.142182 10 H 2.165142 1.113000 3.209742 4.396190 2.142437 11 H 2.257811 2.600637 1.100000 2.113828 1.992133 12 H 3.464703 4.579145 2.113828 1.100000 4.394912 13 H 2.657832 4.133528 2.113828 1.100000 4.589864 14 H 2.600637 2.257811 1.992133 3.178406 1.100000 15 H 4.579145 3.464703 4.394912 5.615392 2.113828 16 H 4.133528 2.657832 4.589864 5.925369 2.113828 6 7 8 9 10 6 C 0.000000 7 H 4.395717 0.000000 8 H 4.396190 1.818068 0.000000 9 H 2.767564 2.263923 2.903856 0.000000 10 H 2.767634 2.903856 2.264656 1.818068 0.000000 11 H 3.178406 2.975209 2.975627 3.365675 3.366163 12 H 5.615393 3.801122 3.801279 5.270106 5.270628 13 H 5.925369 2.699479 2.699292 4.710071 4.710476 14 H 2.113828 3.365675 3.366163 2.975209 2.975627 15 H 1.100000 5.270106 5.270628 3.801122 3.801279 16 H 1.100000 4.710071 4.710476 2.699479 2.699292 11 12 13 14 15 11 H 0.000000 12 H 2.436999 0.000000 13 H 3.093375 1.905256 0.000000 14 H 1.093632 3.517968 4.094574 0.000000 15 H 3.517968 5.886015 6.508647 2.436999 0.000000 16 H 4.094574 6.508647 6.580427 3.093375 1.905256 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000020 1.004531 0.761500 2 6 0 -0.000020 1.004531 -0.761500 3 6 0 -0.000020 -0.406603 1.261208 4 6 0 -0.000019 -0.650252 2.575820 5 6 0 -0.000020 -0.406603 -1.261208 6 6 0 -0.000019 -0.650252 -2.575820 7 1 0 0.909239 1.528723 1.131962 8 1 0 -0.908829 1.529241 1.132328 9 1 0 0.909239 1.528723 -1.131962 10 1 0 -0.908829 1.529241 -1.132328 11 1 0 -0.000019 -1.243050 0.546816 12 1 0 -0.000019 -1.687158 2.943008 13 1 0 -0.000020 0.186194 3.290213 14 1 0 -0.000019 -1.243050 -0.546816 15 1 0 -0.000019 -1.687158 -2.943008 16 1 0 -0.000020 0.186194 -3.290213 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4220748 1.9459457 1.6143576 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0508713170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.610670863 A.U. after 11 cycles Convg = 0.3759D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17124 -11.17079 -11.16651 -11.16623 -11.16111 Alpha occ. eigenvalues -- -11.16108 -1.11391 -1.03995 -0.97260 -0.84688 Alpha occ. eigenvalues -- -0.82540 -0.70308 -0.66062 -0.62895 -0.60855 Alpha occ. eigenvalues -- -0.58941 -0.54223 -0.51492 -0.51301 -0.47736 Alpha occ. eigenvalues -- -0.43096 -0.36336 -0.33936 Alpha virt. eigenvalues -- 0.14798 0.20794 0.24127 0.29286 0.29569 Alpha virt. eigenvalues -- 0.31777 0.31958 0.34895 0.35903 0.36822 Alpha virt. eigenvalues -- 0.43135 0.44919 0.48048 0.52958 0.54199 Alpha virt. eigenvalues -- 0.59707 0.68485 0.88523 0.92033 0.95197 Alpha virt. eigenvalues -- 1.01281 1.01367 1.02443 1.04001 1.04858 Alpha virt. eigenvalues -- 1.08665 1.10858 1.11521 1.11902 1.16393 Alpha virt. eigenvalues -- 1.19509 1.22212 1.30363 1.31049 1.31653 Alpha virt. eigenvalues -- 1.31940 1.34827 1.36592 1.41762 1.42379 Alpha virt. eigenvalues -- 1.45729 1.49828 1.63596 1.66894 1.72909 Alpha virt. eigenvalues -- 1.78770 1.90602 2.05489 2.07650 2.13802 Alpha virt. eigenvalues -- 2.78639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.505345 0.189351 0.260033 -0.095661 -0.076076 0.005104 2 C 0.189351 5.505345 -0.076076 0.005104 0.260033 -0.095661 3 C 0.260033 -0.076076 5.445026 0.531172 -0.088697 0.002043 4 C -0.095661 0.005104 0.531172 5.214525 0.002043 -0.000028 5 C -0.076076 0.260033 -0.088697 0.002043 5.445026 0.531172 6 C 0.005104 -0.095661 0.002043 -0.000028 0.531172 5.214525 7 H 0.394639 -0.042236 -0.049937 -0.003400 0.003213 -0.000077 8 H 0.394634 -0.042189 -0.049878 -0.003396 0.003208 -0.000077 9 H -0.042236 0.394639 0.003213 -0.000077 -0.049937 -0.003400 10 H -0.042189 0.394634 0.003208 -0.000077 -0.049878 -0.003396 11 H -0.031159 -0.008450 0.409434 -0.038563 -0.042478 0.002186 12 H 0.002586 -0.000089 -0.054577 0.397391 0.000047 0.000000 13 H -0.000996 0.000049 -0.060643 0.402284 -0.000058 0.000000 14 H -0.008450 -0.031159 -0.042478 0.002186 0.409434 -0.038563 15 H -0.000089 0.002586 0.000047 0.000000 -0.054577 0.397391 16 H 0.000049 -0.000996 -0.000058 0.000000 -0.060643 0.402284 7 8 9 10 11 12 1 C 0.394639 0.394634 -0.042236 -0.042189 -0.031159 0.002586 2 C -0.042236 -0.042189 0.394639 0.394634 -0.008450 -0.000089 3 C -0.049937 -0.049878 0.003213 0.003208 0.409434 -0.054577 4 C -0.003400 -0.003396 -0.000077 -0.000077 -0.038563 0.397391 5 C 0.003213 0.003208 -0.049937 -0.049878 -0.042478 0.000047 6 C -0.000077 -0.000077 -0.003400 -0.003396 0.002186 0.000000 7 H 0.487866 -0.018581 -0.005541 0.001671 0.001357 -0.000007 8 H -0.018581 0.487776 0.001671 -0.005529 0.001355 -0.000007 9 H -0.005541 0.001671 0.487866 -0.018581 0.000214 0.000001 10 H 0.001671 -0.005529 -0.018581 0.487776 0.000214 0.000001 11 H 0.001357 0.001355 0.000214 0.000214 0.468438 -0.000192 12 H -0.000007 -0.000007 0.000001 0.000001 -0.000192 0.468906 13 H 0.000775 0.000775 -0.000003 -0.000003 0.001934 -0.017905 14 H 0.000214 0.000214 0.001357 0.001355 -0.001259 -0.000089 15 H 0.000001 0.000001 -0.000007 -0.000007 -0.000089 0.000000 16 H -0.000003 -0.000003 0.000775 0.000775 -0.000040 0.000000 13 14 15 16 1 C -0.000996 -0.008450 -0.000089 0.000049 2 C 0.000049 -0.031159 0.002586 -0.000996 3 C -0.060643 -0.042478 0.000047 -0.000058 4 C 0.402284 0.002186 0.000000 0.000000 5 C -0.000058 0.409434 -0.054577 -0.060643 6 C 0.000000 -0.038563 0.397391 0.402284 7 H 0.000775 0.000214 0.000001 -0.000003 8 H 0.000775 0.000214 0.000001 -0.000003 9 H -0.000003 0.001357 -0.000007 0.000775 10 H -0.000003 0.001355 -0.000007 0.000775 11 H 0.001934 -0.001259 -0.000089 -0.000040 12 H -0.017905 -0.000089 0.000000 0.000000 13 H 0.474716 -0.000040 0.000000 0.000000 14 H -0.000040 0.468438 -0.000192 0.001934 15 H 0.000000 -0.000192 0.468906 -0.017905 16 H 0.000000 0.001934 -0.017905 0.474716 Mulliken atomic charges: 1 1 C -0.454885 2 C -0.454885 3 C -0.231831 4 C -0.413502 5 C -0.231831 6 C -0.413502 7 H 0.230046 8 H 0.230027 9 H 0.230046 10 H 0.230027 11 H 0.237098 12 H 0.203934 13 H 0.199113 14 H 0.237098 15 H 0.203934 16 H 0.199113 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005189 2 C 0.005189 3 C 0.005267 4 C -0.010455 5 C 0.005267 6 C -0.010455 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.8529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4043 Z= 0.0000 Tot= 0.4043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3137 YY= -36.2866 ZZ= -39.2779 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0210 YY= 3.0062 ZZ= 0.0148 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -4.1797 ZZZ= 0.0000 XYY= -0.0021 XXY= 4.7327 XXZ= 0.0000 XZZ= -0.0009 YZZ= 1.8804 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.3979 YYYY= -209.7302 ZZZZ= -765.9910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0068 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7219 XXZZ= -160.3170 YYZZ= -155.7679 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0031 N-N= 2.200508713170D+02 E-N=-9.781713702651D+02 KE= 2.311833063562D+02 Symmetry A' KE= 1.158491618119D+02 Symmetry A" KE= 1.153341445443D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.017759047 -0.006616920 0.008381951 2 6 0.003149094 -0.018688247 0.008381951 3 6 -0.054658646 0.054333875 -0.011352345 4 6 0.014319089 -0.002494284 -0.002883821 5 6 0.074383830 -0.020168872 -0.011352345 6 6 -0.009319653 0.011153557 -0.002883821 7 1 0.010463820 0.012619855 0.012513956 8 1 0.001053872 -0.003728421 -0.020258454 9 1 0.005697212 0.015371859 0.012513956 10 1 -0.003755844 -0.000951529 -0.020258454 11 1 -0.076511885 0.018865667 0.012643969 12 1 -0.008398450 -0.014892902 0.009861224 13 1 0.013268528 0.010169083 -0.008906479 14 1 0.054594063 -0.056828427 0.012643969 15 1 -0.008698413 -0.014719718 0.009861224 16 1 0.002172428 0.016575423 -0.008906479 ------------------------------------------------------------------- Cartesian Forces: Max 0.076511885 RMS 0.024737453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.286805458 RMS 0.063915727 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. Eigenvalues --- 0.00462 0.00806 0.00806 0.01652 0.01652 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04617 Eigenvalues --- 0.04617 0.05622 0.05622 0.08899 0.08899 Eigenvalues --- 0.12480 0.12480 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.30079 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32694 0.32694 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.33682 Eigenvalues --- 0.57883 0.578831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.27623064D-01 EMin= 4.61709490D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.26808848 RMS(Int)= 0.01227800 Iteration 2 RMS(Cart)= 0.03018009 RMS(Int)= 0.00061708 Iteration 3 RMS(Cart)= 0.00051399 RMS(Int)= 0.00059524 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00059524 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87805 0.13651 0.00000 0.06907 0.06907 2.94713 R2 2.82892 0.04462 0.00000 0.02180 0.02180 2.85072 R3 2.10327 -0.02002 0.00000 -0.00983 -0.00983 2.09344 R4 2.10326 -0.02003 0.00000 -0.00984 -0.00984 2.09343 R5 2.82892 0.04462 0.00000 0.02180 0.02180 2.85072 R6 2.10327 -0.02002 0.00000 -0.00983 -0.00983 2.09344 R7 2.10326 -0.02003 0.00000 -0.00984 -0.00984 2.09343 R8 2.52656 -0.01919 0.00000 -0.00703 -0.00703 2.51954 R9 2.07870 -0.06840 0.00000 -0.03298 -0.03298 2.04572 R10 2.07870 -0.01866 0.00000 -0.00900 -0.00900 2.06970 R11 2.07870 -0.01772 0.00000 -0.00854 -0.00854 2.07016 R12 2.52656 -0.01919 0.00000 -0.00703 -0.00703 2.51954 R13 2.07870 -0.06840 0.00000 -0.03298 -0.03298 2.04572 R14 2.07870 -0.01866 0.00000 -0.00900 -0.00900 2.06970 R15 2.07870 -0.01772 0.00000 -0.00854 -0.00854 2.07016 A1 1.91114 0.28681 0.00000 0.16524 0.16596 2.07709 A2 1.91012 -0.07454 0.00000 -0.04104 -0.04088 1.86924 A3 1.91047 -0.07465 0.00000 -0.04111 -0.04094 1.86953 A4 1.91012 -0.08613 0.00000 -0.04808 -0.04829 1.86183 A5 1.91047 -0.08623 0.00000 -0.04814 -0.04835 1.86212 A6 1.91148 0.03491 0.00000 0.01322 0.01051 1.92199 A7 1.91114 0.28681 0.00000 0.16524 0.16596 2.07709 A8 1.91012 -0.07454 0.00000 -0.04104 -0.04088 1.86924 A9 1.91047 -0.07465 0.00000 -0.04111 -0.04094 1.86953 A10 1.91012 -0.08613 0.00000 -0.04808 -0.04829 1.86183 A11 1.91047 -0.08623 0.00000 -0.04814 -0.04835 1.86212 A12 1.91148 0.03491 0.00000 0.01322 0.01051 1.92199 A13 2.09439 -0.01551 0.00000 -0.00882 -0.00882 2.08557 A14 2.09440 0.05050 0.00000 0.03122 0.03122 2.12562 A15 2.09439 -0.03499 0.00000 -0.02240 -0.02240 2.07200 A16 2.09439 0.00426 0.00000 0.00267 0.00267 2.09707 A17 2.09440 0.00484 0.00000 0.00304 0.00304 2.09743 A18 2.09439 -0.00910 0.00000 -0.00571 -0.00571 2.08869 A19 2.09439 -0.01551 0.00000 -0.00882 -0.00882 2.08557 A20 2.09440 0.05050 0.00000 0.03122 0.03122 2.12562 A21 2.09439 -0.03499 0.00000 -0.02240 -0.02240 2.07200 A22 2.09439 0.00426 0.00000 0.00267 0.00267 2.09707 A23 2.09440 0.00484 0.00000 0.00304 0.00304 2.09743 A24 2.09439 -0.00910 0.00000 -0.00571 -0.00571 2.08869 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.09376 -0.02430 0.00000 -0.01706 -0.01671 -2.11047 D3 2.09440 0.02428 0.00000 0.01704 0.01670 2.11110 D4 2.09376 0.02430 0.00000 0.01706 0.01671 2.11047 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09502 0.04858 0.00000 0.03410 0.03341 -2.06161 D7 -2.09440 -0.02428 0.00000 -0.01704 -0.01670 -2.11110 D8 2.09502 -0.04858 0.00000 -0.03410 -0.03341 2.06161 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00001 0.00000 0.00000 0.00001 -3.14159 D11 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 D12 1.04783 -0.03139 0.00000 -0.02136 -0.02045 1.02739 D13 -2.09376 -0.03139 0.00000 -0.02136 -0.02045 -2.11421 D14 -1.04719 0.03138 0.00000 0.02135 0.02044 -1.02675 D15 2.09440 0.03138 0.00000 0.02135 0.02044 2.11485 D16 -3.14159 -0.00001 0.00000 0.00000 -0.00001 3.14159 D17 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 D18 -1.04783 0.03139 0.00000 0.02136 0.02045 -1.02739 D19 2.09376 0.03139 0.00000 0.02136 0.02045 2.11421 D20 1.04719 -0.03138 0.00000 -0.02135 -0.02044 1.02675 D21 -2.09440 -0.03138 0.00000 -0.02135 -0.02044 -2.11485 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.286805 0.000450 NO RMS Force 0.063916 0.000300 NO Maximum Displacement 0.930341 0.001800 NO RMS Displacement 0.289751 0.001200 NO Predicted change in Energy=-1.476754D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606081 0.509789 -0.079873 2 6 0 0.744531 -0.269987 -0.079873 3 6 0 -0.668242 1.865223 -0.739124 4 6 0 -1.817959 2.540323 -0.744768 5 6 0 1.949452 0.353897 -0.739124 6 6 0 3.108963 -0.304238 -0.744768 7 1 0 -1.350764 -0.128584 -0.594795 8 1 0 -0.897458 0.657175 0.978704 9 1 0 0.564024 -1.234088 -0.594795 10 1 0 1.017859 -0.448635 0.978704 11 1 0 0.198427 2.309992 -1.211327 12 1 0 -1.875266 3.525266 -1.220322 13 1 0 -2.709871 2.112742 -0.273871 14 1 0 1.901299 1.326838 -1.211327 15 1 0 3.990603 0.138603 -1.220322 16 1 0 3.184623 -1.290447 -0.273871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559552 0.000000 3 C 1.508535 2.643797 0.000000 4 C 2.456380 3.860865 1.333282 0.000000 5 C 2.643797 1.508535 3.022652 4.355901 0.000000 6 C 3.860865 2.456380 4.355901 5.689121 1.333282 7 H 1.107798 2.162267 2.112329 2.713637 3.338419 8 H 1.107795 2.162485 2.112548 2.713656 3.338833 9 H 2.162267 1.107798 3.338419 4.465704 2.112329 10 H 2.162485 1.107795 3.338833 4.466104 2.112548 11 H 2.273357 2.869619 1.082548 2.082436 2.667466 12 H 3.464759 4.750569 2.108127 1.095239 4.991753 13 H 2.651985 4.200943 2.108548 1.095480 5.001928 14 H 2.869619 2.273357 2.667466 3.939937 1.082548 15 H 4.750569 3.464759 4.991753 6.303475 2.108127 16 H 4.200943 2.651985 5.001928 6.318416 2.108548 6 7 8 9 10 6 C 0.000000 7 H 4.465704 0.000000 8 H 4.466104 1.816261 0.000000 9 H 2.713637 2.211007 2.861591 0.000000 10 H 2.713656 2.861591 2.211617 1.816261 0.000000 11 H 3.939937 2.954109 2.954490 3.615837 3.616315 12 H 6.303475 3.743929 3.744031 5.384503 5.384958 13 H 6.318416 2.640778 2.640542 4.692830 4.693140 14 H 2.082436 3.615837 3.616315 2.954109 2.954490 15 H 1.095239 5.384503 5.384958 3.743929 3.744031 16 H 1.095480 4.692830 4.693140 2.640778 2.640542 11 12 13 14 15 11 H 0.000000 12 H 2.403575 0.000000 13 H 3.062014 1.894085 0.000000 14 H 1.966308 4.369852 4.770677 0.000000 15 H 4.369852 6.773322 7.049067 2.403575 0.000000 16 H 4.770677 7.049067 6.806377 3.062014 1.894085 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 0.858491 0.779776 2 6 0 -0.000017 0.858491 -0.779776 3 6 0 -0.000017 -0.460794 1.511326 4 6 0 -0.000022 -0.472098 2.844560 5 6 0 -0.000017 -0.460794 -1.511326 6 6 0 -0.000022 -0.472098 -2.844560 7 1 0 0.908326 1.402578 1.105504 8 1 0 -0.907934 1.403100 1.105809 9 1 0 0.908326 1.402578 -1.105504 10 1 0 -0.907934 1.403100 -1.105809 11 1 0 -0.000011 -1.405751 0.983154 12 1 0 -0.000021 -1.423767 3.386661 13 1 0 -0.000028 0.470245 3.403188 14 1 0 -0.000011 -1.405751 -0.983154 15 1 0 -0.000021 -1.423767 -3.386661 16 1 0 -0.000028 0.470245 -3.403188 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5514833 1.5779655 1.3979291 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 213.4052256554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.665305773 A.U. after 12 cycles Convg = 0.3449D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005418735 -0.008781780 0.005908368 2 6 -0.004895881 -0.009083650 0.005908368 3 6 -0.020000328 0.019266831 -0.003829274 4 6 0.013198224 0.000800943 -0.004206793 5 6 0.026685726 -0.007687388 -0.003829274 6 6 -0.005905470 0.011830471 -0.004206793 7 1 0.007379670 0.009109715 0.013873555 8 1 -0.001482742 -0.006278061 -0.016973656 9 1 0.004199415 0.010945837 0.013873555 10 1 -0.004695591 -0.004423121 -0.016973656 11 1 -0.006293097 -0.005838270 0.004731310 12 1 -0.004621384 -0.014098204 0.008374590 13 1 0.009383185 0.010354034 -0.007878100 14 1 -0.001909545 -0.008369116 0.004731310 15 1 -0.009898715 -0.011051334 0.008374590 16 1 0.004275270 0.013303092 -0.007878100 ------------------------------------------------------------------- Cartesian Forces: Max 0.026685726 RMS 0.010047986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016961887 RMS 0.007771970 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= -5.46D-02 DEPred=-1.48D-01 R= 3.70D-01 Trust test= 3.70D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00806 0.00806 0.01621 0.01621 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.03728 Eigenvalues --- 0.03728 0.05489 0.05659 0.10273 0.10287 Eigenvalues --- 0.13413 0.13413 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16164 0.21946 0.22000 Eigenvalues --- 0.22225 0.29358 0.32039 0.32284 0.32284 Eigenvalues --- 0.32284 0.32535 0.32694 0.33348 0.33600 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.57720 Eigenvalues --- 0.57883 1.756871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65173367D-02 EMin= 4.61709490D-03 Quartic linear search produced a step of 0.09190. Iteration 1 RMS(Cart)= 0.06231266 RMS(Int)= 0.00146029 Iteration 2 RMS(Cart)= 0.00208899 RMS(Int)= 0.00011226 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00011226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011226 ClnCor: largest displacement from symmetrization is 3.57D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94713 0.00907 0.00635 0.02505 0.03140 2.97852 R2 2.85072 0.01099 0.00200 0.03280 0.03481 2.88552 R3 2.09344 -0.01666 -0.00090 -0.05260 -0.05350 2.03994 R4 2.09343 -0.01666 -0.00090 -0.05262 -0.05352 2.03991 R5 2.85072 0.01099 0.00200 0.03280 0.03481 2.88552 R6 2.09344 -0.01666 -0.00090 -0.05260 -0.05350 2.03994 R7 2.09343 -0.01666 -0.00090 -0.05262 -0.05352 2.03991 R8 2.51954 -0.01696 -0.00065 -0.03012 -0.03077 2.48877 R9 2.04572 -0.00950 -0.00303 -0.02606 -0.02909 2.01662 R10 2.06970 -0.01607 -0.00083 -0.04872 -0.04954 2.02016 R11 2.07016 -0.01507 -0.00078 -0.04566 -0.04644 2.02371 R12 2.51954 -0.01696 -0.00065 -0.03012 -0.03077 2.48877 R13 2.04572 -0.00950 -0.00303 -0.02606 -0.02909 2.01662 R14 2.06970 -0.01607 -0.00083 -0.04872 -0.04954 2.02016 R15 2.07016 -0.01507 -0.00078 -0.04566 -0.04644 2.02371 A1 2.07709 -0.00157 0.01525 -0.00333 0.01160 2.08869 A2 1.86924 0.00177 -0.00376 0.01717 0.01318 1.88242 A3 1.86953 0.00175 -0.00376 0.01688 0.01290 1.88242 A4 1.86183 0.00108 -0.00444 0.01625 0.01150 1.87332 A5 1.86212 0.00107 -0.00444 0.01596 0.01122 1.87334 A6 1.92199 -0.00467 0.00097 -0.07227 -0.07139 1.85060 A7 2.07709 -0.00157 0.01525 -0.00333 0.01160 2.08869 A8 1.86924 0.00177 -0.00376 0.01717 0.01318 1.88242 A9 1.86953 0.00175 -0.00376 0.01688 0.01290 1.88242 A10 1.86183 0.00108 -0.00444 0.01625 0.01150 1.87332 A11 1.86212 0.00107 -0.00444 0.01596 0.01122 1.87334 A12 1.92199 -0.00467 0.00097 -0.07227 -0.07139 1.85060 A13 2.08557 0.01416 -0.00081 0.06576 0.06495 2.15052 A14 2.12562 -0.00955 0.00287 -0.04837 -0.04550 2.08012 A15 2.07200 -0.00461 -0.00206 -0.01740 -0.01945 2.05254 A16 2.09707 0.00400 0.00025 0.02467 0.02491 2.12198 A17 2.09743 0.00370 0.00028 0.02282 0.02310 2.12053 A18 2.08869 -0.00770 -0.00052 -0.04749 -0.04801 2.04068 A19 2.08557 0.01416 -0.00081 0.06576 0.06495 2.15052 A20 2.12562 -0.00955 0.00287 -0.04837 -0.04550 2.08012 A21 2.07200 -0.00461 -0.00206 -0.01740 -0.01945 2.05254 A22 2.09707 0.00400 0.00025 0.02467 0.02491 2.12198 A23 2.09743 0.00370 0.00028 0.02282 0.02310 2.12053 A24 2.08869 -0.00770 -0.00052 -0.04749 -0.04801 2.04068 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.11047 -0.00183 -0.00154 -0.03367 -0.03526 -2.14573 D3 2.11110 0.00180 0.00153 0.03307 0.03465 2.14575 D4 2.11047 0.00183 0.00154 0.03367 0.03526 2.14573 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.06161 0.00364 0.00307 0.06674 0.06991 -1.99170 D7 -2.11110 -0.00180 -0.00153 -0.03307 -0.03465 -2.14575 D8 2.06161 -0.00364 -0.00307 -0.06674 -0.06991 1.99170 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00001 0.00000 0.00021 0.00021 -3.14138 D11 0.00001 0.00001 0.00000 0.00024 0.00024 0.00025 D12 1.02739 -0.00217 -0.00188 -0.03387 -0.03574 0.99165 D13 -2.11421 -0.00217 -0.00188 -0.03383 -0.03571 -2.14991 D14 -1.02675 0.00216 0.00188 0.03368 0.03555 -0.99120 D15 2.11485 0.00216 0.00188 0.03371 0.03558 2.15043 D16 3.14159 -0.00001 0.00000 -0.00021 -0.00021 3.14138 D17 -0.00001 -0.00001 0.00000 -0.00024 -0.00024 -0.00025 D18 -1.02739 0.00217 0.00188 0.03387 0.03574 -0.99165 D19 2.11421 0.00217 0.00188 0.03383 0.03571 2.14991 D20 1.02675 -0.00216 -0.00188 -0.03368 -0.03555 0.99120 D21 -2.11485 -0.00216 -0.00188 -0.03371 -0.03558 -2.15043 D22 -3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D23 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D24 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D25 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D26 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D27 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D28 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D29 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.016962 0.000450 NO RMS Force 0.007772 0.000300 NO Maximum Displacement 0.226019 0.001800 NO RMS Displacement 0.061856 0.001200 NO Predicted change in Energy=-7.137756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626563 0.490927 -0.064798 2 6 0 0.738437 -0.297156 -0.064798 3 6 0 -0.706572 1.864180 -0.727641 4 6 0 -1.809641 2.582579 -0.768095 5 6 0 1.967714 0.320180 -0.727641 6 6 0 3.141399 -0.275907 -0.768095 7 1 0 -1.370605 -0.135841 -0.532617 8 1 0 -0.939799 0.610337 0.961306 9 1 0 0.567660 -1.254900 -0.532617 10 1 0 0.998466 -0.508722 0.961306 11 1 0 0.166947 2.273291 -1.184156 12 1 0 -1.836148 3.541655 -1.239558 13 1 0 -2.721828 2.232347 -0.329818 14 1 0 1.885255 1.281225 -1.184156 15 1 0 3.985237 0.180675 -1.239558 16 1 0 3.294182 -1.241000 -0.329818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576166 0.000000 3 C 1.526953 2.683056 0.000000 4 C 2.503858 3.908989 1.317001 0.000000 5 C 2.683056 1.526953 3.088000 4.403237 0.000000 6 C 3.908989 2.503858 4.403237 5.716969 1.317001 7 H 1.079487 2.166319 2.116379 2.763695 3.374961 8 H 1.079474 2.166312 2.116379 2.763547 3.374961 9 H 2.166319 1.079487 3.374961 4.520315 2.116379 10 H 2.166312 1.079474 3.374961 4.520224 2.116379 11 H 2.249320 2.861252 1.067152 2.043444 2.695517 12 H 3.485698 4.769173 2.086125 1.069021 5.010920 13 H 2.737318 4.294421 2.086879 1.070903 5.080004 14 H 2.861252 2.249320 2.695517 3.939401 1.067152 15 H 4.769173 3.485698 5.010920 6.290630 2.086125 16 H 4.294421 2.737318 5.080004 6.392249 2.086879 6 7 8 9 10 6 C 0.000000 7 H 4.520315 0.000000 8 H 4.520224 1.724582 0.000000 9 H 2.763695 2.238117 2.825482 0.000000 10 H 2.763547 2.825482 2.238116 1.724582 0.000000 11 H 3.939401 2.931295 2.931435 3.610154 3.610267 12 H 6.290630 3.773655 3.773575 5.411561 5.411505 13 H 6.392249 2.734089 2.733778 4.798202 4.798025 14 H 2.043444 3.610154 3.610267 2.931295 2.931435 15 H 1.069021 5.411561 5.411505 3.773655 3.773575 16 H 1.070903 4.798202 4.798025 2.734089 2.733778 11 12 13 14 15 11 H 0.000000 12 H 2.371540 0.000000 13 H 3.012737 1.823826 0.000000 14 H 1.984132 4.354475 4.781186 0.000000 15 H 4.354475 6.721957 7.072602 2.371540 0.000000 16 H 4.781186 7.072602 6.946691 3.012737 1.823826 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000080 0.887584 0.788083 2 6 0 0.000080 0.887584 -0.788083 3 6 0 0.000080 -0.439133 1.544000 4 6 0 -0.000158 -0.520515 2.858484 5 6 0 0.000080 -0.439133 -1.544000 6 6 0 -0.000158 -0.520515 -2.858484 7 1 0 0.862383 1.446317 1.119058 8 1 0 -0.862199 1.446328 1.119058 9 1 0 0.862383 1.446317 -1.119058 10 1 0 -0.862199 1.446328 -1.119058 11 1 0 0.000312 -1.352468 0.992066 12 1 0 -0.000102 -1.464076 3.360978 13 1 0 -0.000408 0.356286 3.473345 14 1 0 0.000312 -1.352468 -0.992066 15 1 0 -0.000102 -1.464076 -3.360978 16 1 0 -0.000408 0.356286 -3.473345 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1639600 1.5533946 1.3693451 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 212.9316036710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.671999611 A.U. after 11 cycles Convg = 0.1983D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003358345 0.002960714 -0.002454430 2 6 0.000884883 0.004388769 -0.002454430 3 6 0.000024033 -0.000801252 0.000394487 4 6 0.002604644 -0.004411894 0.001452526 5 6 -0.000705921 -0.000379813 0.000394487 6 6 -0.005123134 0.000049743 0.001452526 7 1 -0.001696522 -0.002451259 -0.001911667 8 1 -0.000131238 0.000267396 0.003536691 9 1 -0.001274593 -0.002694860 -0.001911667 10 1 0.000297191 0.000020042 0.003536691 11 1 0.004332442 -0.000897951 -0.000804001 12 1 -0.000678475 0.002698574 -0.001151067 13 1 -0.003785766 0.000310414 0.000937461 14 1 -0.002943868 0.003303031 -0.000804001 15 1 0.002676272 0.000761709 -0.001151067 16 1 0.002161708 -0.003123363 0.000937461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123134 RMS 0.002281825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005321991 RMS 0.002061155 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.69D-03 DEPred=-7.14D-03 R= 9.38D-01 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7161D-01 Trust test= 9.38D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00806 0.00806 0.01637 0.01637 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.03520 Eigenvalues --- 0.03520 0.05384 0.05515 0.10516 0.10565 Eigenvalues --- 0.13561 0.13561 0.15272 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16176 0.22000 0.22067 Eigenvalues --- 0.22187 0.29641 0.32284 0.32284 0.32284 Eigenvalues --- 0.32469 0.32694 0.33027 0.33445 0.33669 Eigenvalues --- 0.33682 0.33682 0.33682 0.37597 0.57400 Eigenvalues --- 0.57883 1.570641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48761632D-04 EMin= 4.61709490D-03 Quartic linear search produced a step of -0.11931. Iteration 1 RMS(Cart)= 0.00660564 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00002168 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 ClnCor: largest displacement from symmetrization is 1.58D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97852 -0.00465 -0.00375 -0.00311 -0.00686 2.97167 R2 2.88552 -0.00328 -0.00415 -0.00300 -0.00715 2.87837 R3 2.03994 0.00342 0.00638 0.00271 0.00910 2.04903 R4 2.03991 0.00343 0.00639 0.00273 0.00912 2.04903 R5 2.88552 -0.00328 -0.00415 -0.00300 -0.00715 2.87837 R6 2.03994 0.00342 0.00638 0.00271 0.00910 2.04903 R7 2.03991 0.00343 0.00639 0.00273 0.00912 2.04903 R8 2.48877 0.00075 0.00367 -0.00243 0.00124 2.49001 R9 2.01662 0.00355 0.00347 0.00299 0.00646 2.02309 R10 2.02016 0.00295 0.00591 0.00164 0.00755 2.02771 R11 2.02371 0.00351 0.00554 0.00344 0.00898 2.03269 R12 2.48877 0.00075 0.00367 -0.00243 0.00124 2.49001 R13 2.01662 0.00355 0.00347 0.00299 0.00646 2.02309 R14 2.02016 0.00295 0.00591 0.00164 0.00755 2.02771 R15 2.02371 0.00351 0.00554 0.00344 0.00898 2.03269 A1 2.08869 -0.00532 -0.00138 0.00049 -0.00084 2.08785 A2 1.88242 0.00094 -0.00157 -0.00220 -0.00375 1.87867 A3 1.88242 0.00094 -0.00154 -0.00227 -0.00378 1.87865 A4 1.87332 0.00203 -0.00137 0.00462 0.00328 1.87660 A5 1.87334 0.00203 -0.00134 0.00455 0.00324 1.87658 A6 1.85060 -0.00015 0.00852 -0.00617 0.00231 1.85291 A7 2.08869 -0.00532 -0.00138 0.00049 -0.00084 2.08785 A8 1.88242 0.00094 -0.00157 -0.00220 -0.00375 1.87867 A9 1.88242 0.00094 -0.00154 -0.00227 -0.00378 1.87865 A10 1.87332 0.00203 -0.00137 0.00462 0.00328 1.87660 A11 1.87334 0.00203 -0.00134 0.00455 0.00324 1.87658 A12 1.85060 -0.00015 0.00852 -0.00617 0.00231 1.85291 A13 2.15052 -0.00084 -0.00775 0.00250 -0.00525 2.14527 A14 2.08012 -0.00237 0.00543 -0.01355 -0.00812 2.07200 A15 2.05254 0.00321 0.00232 0.01105 0.01337 2.06591 A16 2.12198 -0.00033 -0.00297 0.00139 -0.00158 2.12040 A17 2.12053 0.00192 -0.00276 0.01337 0.01061 2.13114 A18 2.04068 -0.00159 0.00573 -0.01476 -0.00903 2.03165 A19 2.15052 -0.00084 -0.00775 0.00250 -0.00525 2.14527 A20 2.08012 -0.00237 0.00543 -0.01355 -0.00812 2.07200 A21 2.05254 0.00321 0.00232 0.01105 0.01337 2.06591 A22 2.12198 -0.00033 -0.00297 0.00139 -0.00158 2.12040 A23 2.12053 0.00192 -0.00276 0.01337 0.01061 2.13114 A24 2.04068 -0.00159 0.00573 -0.01476 -0.00903 2.03165 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.14573 0.00038 0.00421 -0.00477 -0.00055 -2.14629 D3 2.14575 -0.00038 -0.00413 0.00462 0.00048 2.14623 D4 2.14573 -0.00038 -0.00421 0.00477 0.00055 2.14629 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.99170 -0.00076 -0.00834 0.00939 0.00103 -1.99067 D7 -2.14575 0.00038 0.00413 -0.00462 -0.00048 -2.14623 D8 1.99170 0.00076 0.00834 -0.00939 -0.00103 1.99067 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14138 0.00000 -0.00003 0.00014 0.00012 -3.14126 D11 0.00025 0.00000 -0.00003 0.00014 0.00011 0.00036 D12 0.99165 0.00089 0.00426 -0.00130 0.00298 0.99463 D13 -2.14991 0.00088 0.00426 -0.00130 0.00298 -2.14694 D14 -0.99120 -0.00088 -0.00424 0.00143 -0.00282 -0.99402 D15 2.15043 -0.00088 -0.00425 0.00143 -0.00283 2.14760 D16 3.14138 0.00000 0.00003 -0.00014 -0.00012 3.14126 D17 -0.00025 0.00000 0.00003 -0.00014 -0.00011 -0.00036 D18 -0.99165 -0.00089 -0.00426 0.00130 -0.00298 -0.99463 D19 2.14991 -0.00088 -0.00426 0.00130 -0.00298 2.14694 D20 0.99120 0.00088 0.00424 -0.00143 0.00282 0.99402 D21 -2.15043 0.00088 0.00425 -0.00143 0.00283 -2.14760 D22 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14156 D23 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D26 3.14154 0.00000 0.00001 0.00002 0.00003 3.14156 D27 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00004 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.005322 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.024236 0.001800 NO RMS Displacement 0.006607 0.001200 NO Predicted change in Energy=-3.023421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622961 0.493537 -0.067214 2 6 0 0.738896 -0.292732 -0.067214 3 6 0 -0.701531 1.863307 -0.728726 4 6 0 -1.807926 2.577943 -0.766189 5 6 0 1.964437 0.324109 -0.728726 6 6 0 3.136528 -0.276740 -0.766189 7 1 0 -1.367652 -0.139139 -0.537176 8 1 0 -0.934499 0.611043 0.964698 9 1 0 0.563327 -1.253991 -0.537176 10 1 0 0.996429 -0.503779 0.964698 11 1 0 0.179691 2.265840 -1.184293 12 1 0 -1.837463 3.540879 -1.238676 13 1 0 -2.727189 2.231816 -0.327800 14 1 0 1.872430 1.288536 -1.184293 15 1 0 3.985223 0.179148 -1.238676 16 1 0 3.296403 -1.245909 -0.327800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572538 0.000000 3 C 1.523168 2.675992 0.000000 4 C 2.497490 3.900724 1.317656 0.000000 5 C 2.675992 1.523168 3.078396 4.394531 0.000000 6 C 3.900724 2.497490 4.394531 5.709364 1.317656 7 H 1.084301 2.163793 2.119009 2.762033 3.369585 8 H 1.084300 2.163771 2.118991 2.761800 3.369547 9 H 2.163793 1.084301 3.369585 4.512096 2.119009 10 H 2.163771 1.084300 3.369547 4.511916 2.118991 11 H 2.243473 2.847256 1.070573 2.054955 2.676412 12 H 3.483336 4.765137 2.089172 1.073016 5.006207 13 H 2.741768 4.295928 2.097577 1.075655 5.080497 14 H 2.847256 2.243473 2.676412 3.922041 1.070573 15 H 4.765137 3.483336 5.006207 6.287928 2.089172 16 H 4.295928 2.741768 5.080497 6.392825 2.097577 6 7 8 9 10 6 C 0.000000 7 H 4.512096 0.000000 8 H 4.511916 1.733788 0.000000 9 H 2.762033 2.229703 2.824441 0.000000 10 H 2.761800 2.824441 2.229644 1.733788 0.000000 11 H 3.922041 2.932056 2.932223 3.599326 3.599446 12 H 6.287928 3.775627 3.775465 5.408020 5.407870 13 H 6.392825 2.741096 2.740655 4.798144 4.797849 14 H 2.054955 3.599326 3.599446 2.932056 2.932223 15 H 1.073016 5.408020 5.407870 3.775627 3.775465 16 H 1.075655 4.798144 4.797849 2.741096 2.740655 11 12 13 14 15 11 H 0.000000 12 H 2.386963 0.000000 13 H 3.030625 1.826186 0.000000 14 H 1.954608 4.340428 4.772825 0.000000 15 H 4.340428 6.723459 7.078108 2.386963 0.000000 16 H 4.772825 7.078108 6.955446 3.030625 1.826186 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000130 0.883535 0.786269 2 6 0 0.000130 0.883535 -0.786269 3 6 0 0.000130 -0.440527 1.539198 4 6 0 -0.000240 -0.516153 2.854682 5 6 0 0.000130 -0.440527 -1.539198 6 6 0 -0.000240 -0.516153 -2.854682 7 1 0 0.867004 1.445913 1.114851 8 1 0 -0.866784 1.445869 1.114822 9 1 0 0.867004 1.445913 -1.114851 10 1 0 -0.866784 1.445869 -1.114822 11 1 0 0.000467 -1.351791 0.977304 12 1 0 -0.000205 -1.461809 3.361730 13 1 0 -0.000599 0.360690 3.477723 14 1 0 0.000467 -1.351791 -0.977304 15 1 0 -0.000205 -1.461809 -3.361730 16 1 0 -0.000599 0.360690 -3.477723 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2122501 1.5578874 1.3739523 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 213.0405889656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.672327551 A.U. after 10 cycles Convg = 0.1832D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000234502 -0.000087638 0.000115418 2 6 0.000041354 -0.000246903 0.000115418 3 6 -0.000216502 -0.000095764 0.000110589 4 6 0.001153124 -0.000793630 0.000065388 5 6 0.000025317 -0.000235378 0.000110589 6 6 -0.001263866 0.000601820 0.000065388 7 1 0.000094873 0.000030181 -0.000103421 8 1 0.000117217 0.000074172 -0.000012743 9 1 -0.000021299 0.000097253 -0.000103421 10 1 0.000005626 0.000138599 -0.000012743 11 1 0.000649091 -0.000360006 -0.000009997 12 1 -0.000372925 0.000175920 0.000019400 13 1 0.000119803 0.000300332 -0.000184634 14 1 -0.000636320 0.000382127 -0.000009997 15 1 0.000338814 -0.000235003 0.000019400 16 1 0.000200193 0.000253918 -0.000184634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263866 RMS 0.000354034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003827222 RMS 0.000866514 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.28D-04 DEPred=-3.02D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 4.43D-02 DXNew= 8.4853D-01 1.3292D-01 Trust test= 1.08D+00 RLast= 4.43D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00806 0.00806 0.01649 0.01649 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.03531 Eigenvalues --- 0.03531 0.05399 0.05542 0.10494 0.10577 Eigenvalues --- 0.13553 0.13553 0.14448 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16526 0.22000 0.22073 Eigenvalues --- 0.22359 0.29699 0.32284 0.32284 0.32284 Eigenvalues --- 0.32437 0.32573 0.32694 0.33378 0.33633 Eigenvalues --- 0.33682 0.33682 0.33682 0.38334 0.57883 Eigenvalues --- 0.58294 1.526651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.96517451D-05 EMin= 4.61709490D-03 Quartic linear search produced a step of 0.10295. Iteration 1 RMS(Cart)= 0.00494700 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 7.88D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97167 -0.00151 -0.00071 -0.00020 -0.00091 2.97076 R2 2.87837 -0.00076 -0.00074 -0.00132 -0.00205 2.87632 R3 2.04903 -0.00004 0.00094 -0.00018 0.00076 2.04979 R4 2.04903 -0.00004 0.00094 -0.00018 0.00076 2.04979 R5 2.87837 -0.00076 -0.00074 -0.00132 -0.00205 2.87632 R6 2.04903 -0.00004 0.00094 -0.00018 0.00076 2.04979 R7 2.04903 -0.00004 0.00094 -0.00018 0.00076 2.04979 R8 2.49001 -0.00092 0.00013 -0.00165 -0.00152 2.48849 R9 2.02309 0.00040 0.00067 -0.00086 -0.00020 2.02289 R10 2.02771 0.00016 0.00078 0.00053 0.00131 2.02901 R11 2.03269 -0.00027 0.00092 -0.00096 -0.00003 2.03266 R12 2.49001 -0.00092 0.00013 -0.00165 -0.00152 2.48849 R13 2.02309 0.00040 0.00067 -0.00086 -0.00020 2.02289 R14 2.02771 0.00016 0.00078 0.00053 0.00131 2.02901 R15 2.03269 -0.00027 0.00092 -0.00096 -0.00003 2.03266 A1 2.08785 -0.00383 -0.00009 -0.00242 -0.00250 2.08534 A2 1.87867 0.00106 -0.00039 0.00078 0.00040 1.87907 A3 1.87865 0.00107 -0.00039 0.00082 0.00043 1.87907 A4 1.87660 0.00117 0.00034 0.00012 0.00046 1.87706 A5 1.87658 0.00117 0.00033 0.00015 0.00048 1.87706 A6 1.85291 -0.00036 0.00024 0.00090 0.00114 1.85405 A7 2.08785 -0.00383 -0.00009 -0.00242 -0.00250 2.08534 A8 1.87867 0.00106 -0.00039 0.00078 0.00040 1.87907 A9 1.87865 0.00107 -0.00039 0.00082 0.00043 1.87907 A10 1.87660 0.00117 0.00034 0.00012 0.00046 1.87706 A11 1.87658 0.00117 0.00033 0.00015 0.00048 1.87706 A12 1.85291 -0.00036 0.00024 0.00090 0.00114 1.85405 A13 2.14527 0.00067 -0.00054 0.00139 0.00085 2.14612 A14 2.07200 -0.00097 -0.00084 -0.00093 -0.00176 2.07024 A15 2.06591 0.00030 0.00138 -0.00046 0.00092 2.06683 A16 2.12040 0.00034 -0.00016 0.00231 0.00215 2.12255 A17 2.13114 0.00008 0.00109 0.00028 0.00137 2.13251 A18 2.03165 -0.00043 -0.00093 -0.00259 -0.00352 2.02813 A19 2.14527 0.00067 -0.00054 0.00139 0.00085 2.14612 A20 2.07200 -0.00097 -0.00084 -0.00093 -0.00176 2.07024 A21 2.06591 0.00030 0.00138 -0.00046 0.00092 2.06683 A22 2.12040 0.00034 -0.00016 0.00231 0.00215 2.12255 A23 2.13114 0.00008 0.00109 0.00028 0.00137 2.13251 A24 2.03165 -0.00043 -0.00093 -0.00259 -0.00352 2.02813 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.14629 0.00031 -0.00006 0.00095 0.00089 -2.14539 D3 2.14623 -0.00031 0.00005 -0.00088 -0.00083 2.14540 D4 2.14629 -0.00031 0.00006 -0.00095 -0.00089 2.14539 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.99067 -0.00063 0.00011 -0.00183 -0.00172 -1.99239 D7 -2.14623 0.00031 -0.00005 0.00088 0.00083 -2.14540 D8 1.99067 0.00063 -0.00011 0.00183 0.00172 1.99239 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14126 0.00000 0.00001 0.00011 0.00012 -3.14114 D11 0.00036 0.00000 0.00001 0.00013 0.00014 0.00050 D12 0.99463 0.00036 0.00031 0.00073 0.00104 0.99567 D13 -2.14694 0.00036 0.00031 0.00075 0.00106 -2.14588 D14 -0.99402 -0.00036 -0.00029 -0.00044 -0.00073 -0.99475 D15 2.14760 -0.00036 -0.00029 -0.00042 -0.00071 2.14689 D16 3.14126 0.00000 -0.00001 -0.00011 -0.00012 3.14114 D17 -0.00036 0.00000 -0.00001 -0.00013 -0.00014 -0.00050 D18 -0.99463 -0.00036 -0.00031 -0.00073 -0.00104 -0.99567 D19 2.14694 -0.00036 -0.00031 -0.00075 -0.00106 2.14588 D20 0.99402 0.00036 0.00029 0.00044 0.00073 0.99475 D21 -2.14760 0.00036 0.00029 0.00042 0.00071 -2.14689 D22 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14155 D23 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14155 D27 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.003827 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.016435 0.001800 NO RMS Displacement 0.004949 0.001200 NO Predicted change in Energy=-2.267297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623881 0.491464 -0.065955 2 6 0 0.737561 -0.294565 -0.065955 3 6 0 -0.698714 1.860006 -0.727942 4 6 0 -1.802266 2.577437 -0.767466 5 6 0 1.960169 0.324898 -0.727942 6 6 0 3.133259 -0.272091 -0.767466 7 1 0 -1.368934 -0.140779 -0.536847 8 1 0 -0.935480 0.609987 0.966243 9 1 0 0.562548 -1.255921 -0.536847 10 1 0 0.996004 -0.505156 0.966243 11 1 0 0.184706 2.258694 -1.182383 12 1 0 -1.830581 3.540870 -1.240585 13 1 0 -2.723780 2.235653 -0.330443 14 1 0 1.863734 1.289306 -1.182383 15 1 0 3.981774 0.185104 -1.240585 16 1 0 3.298022 -1.241038 -0.330443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572057 0.000000 3 C 1.522082 2.672692 0.000000 4 C 2.496396 3.897593 1.316852 0.000000 5 C 2.672692 1.522082 3.070214 4.385364 0.000000 6 C 3.897593 2.496396 4.385364 5.699055 1.316852 7 H 1.084700 2.163957 2.118691 2.762184 3.366942 8 H 1.084700 2.163958 2.118695 2.761870 3.366946 9 H 2.163957 1.084700 3.366942 4.510008 2.118691 10 H 2.163958 1.084700 3.366946 4.509817 2.118695 11 H 2.241278 2.840984 1.070468 2.054705 2.664273 12 H 3.483497 4.762947 2.090270 1.073706 4.997506 13 H 2.742577 4.295676 2.097620 1.075636 5.074285 14 H 2.840984 2.241278 2.664273 3.907812 1.070468 15 H 4.762947 3.483497 4.997506 6.277119 2.090270 16 H 4.295676 2.742577 5.074285 6.386288 2.097620 6 7 8 9 10 6 C 0.000000 7 H 4.510008 0.000000 8 H 4.509817 1.735169 0.000000 9 H 2.762184 2.230284 2.825771 0.000000 10 H 2.761870 2.825771 2.230286 1.735169 0.000000 11 H 3.907812 2.930526 2.930810 3.593327 3.593559 12 H 6.277119 3.776626 3.776423 5.406618 5.406477 13 H 6.386288 2.743290 2.742663 4.799338 4.798982 14 H 2.054705 3.593327 3.593559 2.930526 2.930810 15 H 1.073706 5.406618 5.406477 3.776626 3.776423 16 H 1.075636 4.799338 4.798982 2.743290 2.742663 11 12 13 14 15 11 H 0.000000 12 H 2.389298 0.000000 13 H 3.030780 1.824761 0.000000 14 H 1.938774 4.326763 4.760951 0.000000 15 H 4.326763 6.711529 7.070895 2.389298 0.000000 16 H 4.760951 7.070895 6.953379 3.030780 1.824761 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000174 0.885786 0.786029 2 6 0 0.000174 0.885786 -0.786029 3 6 0 0.000174 -0.439209 1.535107 4 6 0 -0.000331 -0.519193 2.849527 5 6 0 0.000174 -0.439209 -1.535107 6 6 0 -0.000331 -0.519193 -2.849527 7 1 0 0.867761 1.447526 1.115142 8 1 0 -0.867408 1.447534 1.115143 9 1 0 0.867761 1.447526 -1.115142 10 1 0 -0.867408 1.447534 -1.115143 11 1 0 0.000644 -1.347979 0.969387 12 1 0 -0.000276 -1.466066 3.355765 13 1 0 -0.000818 0.354684 3.476689 14 1 0 0.000644 -1.347979 -0.969387 15 1 0 -0.000276 -1.466066 -3.355765 16 1 0 -0.000818 0.354684 -3.476689 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1786939 1.5633589 1.3776296 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 213.1827903420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.672360445 A.U. after 8 cycles Convg = 0.7862D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000513982 -0.000504749 0.000402322 2 6 -0.000180135 -0.000697496 0.000402322 3 6 0.000394039 -0.000128656 -0.000046774 4 6 -0.000051984 0.000414533 -0.000190420 5 6 -0.000308439 0.000276920 -0.000046774 6 6 0.000384988 0.000162247 -0.000190420 7 1 0.000237449 0.000182531 0.000133977 8 1 0.000108325 -0.000038251 -0.000309172 9 1 0.000039352 0.000296902 0.000133977 10 1 -0.000087288 0.000074687 -0.000309172 11 1 0.000396933 -0.000113487 -0.000060891 12 1 -0.000033154 -0.000281535 0.000149725 13 1 0.000190390 0.000049293 -0.000078766 14 1 -0.000296748 0.000287011 -0.000060891 15 1 -0.000227240 -0.000169479 0.000149725 16 1 -0.000052506 0.000189529 -0.000078766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697496 RMS 0.000258510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002584361 RMS 0.000565543 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.29D-05 DEPred=-2.27D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 9.95D-03 DXNew= 8.4853D-01 2.9836D-02 Trust test= 1.45D+00 RLast= 9.95D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00462 0.00805 0.00806 0.01650 0.01650 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.03546 Eigenvalues --- 0.03546 0.05403 0.05552 0.10470 0.10529 Eigenvalues --- 0.13539 0.13539 0.14561 0.16000 0.16000 Eigenvalues --- 0.16000 0.16127 0.16829 0.22000 0.22072 Eigenvalues --- 0.22229 0.29530 0.32284 0.32284 0.32284 Eigenvalues --- 0.32498 0.32694 0.33256 0.33356 0.33682 Eigenvalues --- 0.33682 0.33682 0.34892 0.41682 0.57883 Eigenvalues --- 0.59969 0.743581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.66521697D-05. DIIS coeffs: 1.81106 -0.81106 Iteration 1 RMS(Cart)= 0.00754362 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97076 -0.00084 -0.00074 0.00002 -0.00072 2.97004 R2 2.87632 0.00000 -0.00167 0.00122 -0.00045 2.87587 R3 2.04979 -0.00033 0.00061 -0.00087 -0.00025 2.04953 R4 2.04979 -0.00033 0.00061 -0.00087 -0.00026 2.04953 R5 2.87632 0.00000 -0.00167 0.00122 -0.00045 2.87587 R6 2.04979 -0.00033 0.00061 -0.00087 -0.00025 2.04953 R7 2.04979 -0.00033 0.00061 -0.00087 -0.00026 2.04953 R8 2.48849 0.00001 -0.00123 0.00108 -0.00016 2.48833 R9 2.02289 0.00031 -0.00016 0.00039 0.00023 2.02312 R10 2.02901 -0.00032 0.00106 -0.00115 -0.00009 2.02892 R11 2.03266 -0.00021 -0.00003 0.00013 0.00010 2.03276 R12 2.48849 0.00001 -0.00123 0.00108 -0.00016 2.48833 R13 2.02289 0.00031 -0.00016 0.00039 0.00023 2.02312 R14 2.02901 -0.00032 0.00106 -0.00115 -0.00009 2.02892 R15 2.03266 -0.00021 -0.00003 0.00013 0.00010 2.03276 A1 2.08534 -0.00258 -0.00203 -0.00205 -0.00408 2.08126 A2 1.87907 0.00072 0.00032 0.00040 0.00072 1.87979 A3 1.87907 0.00072 0.00035 0.00037 0.00071 1.87978 A4 1.87706 0.00080 0.00037 0.00085 0.00122 1.87828 A5 1.87706 0.00080 0.00039 0.00083 0.00122 1.87828 A6 1.85405 -0.00029 0.00092 -0.00025 0.00068 1.85473 A7 2.08534 -0.00258 -0.00203 -0.00205 -0.00408 2.08126 A8 1.87907 0.00072 0.00032 0.00040 0.00072 1.87979 A9 1.87907 0.00072 0.00035 0.00037 0.00071 1.87978 A10 1.87706 0.00080 0.00037 0.00085 0.00122 1.87828 A11 1.87706 0.00080 0.00039 0.00083 0.00122 1.87828 A12 1.85405 -0.00029 0.00092 -0.00025 0.00068 1.85473 A13 2.14612 0.00050 0.00069 0.00071 0.00139 2.14751 A14 2.07024 -0.00053 -0.00143 0.00009 -0.00134 2.06890 A15 2.06683 0.00003 0.00074 -0.00080 -0.00006 2.06677 A16 2.12255 0.00007 0.00174 -0.00054 0.00120 2.12375 A17 2.13251 -0.00006 0.00111 -0.00025 0.00086 2.13337 A18 2.02813 -0.00001 -0.00285 0.00079 -0.00206 2.02606 A19 2.14612 0.00050 0.00069 0.00071 0.00139 2.14751 A20 2.07024 -0.00053 -0.00143 0.00009 -0.00134 2.06890 A21 2.06683 0.00003 0.00074 -0.00080 -0.00006 2.06677 A22 2.12255 0.00007 0.00174 -0.00054 0.00120 2.12375 A23 2.13251 -0.00006 0.00111 -0.00025 0.00086 2.13337 A24 2.02813 -0.00001 -0.00285 0.00079 -0.00206 2.02606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.14539 0.00019 0.00072 0.00002 0.00074 -2.14465 D3 2.14540 -0.00019 -0.00067 -0.00007 -0.00075 2.14466 D4 2.14539 -0.00019 -0.00072 -0.00002 -0.00074 2.14465 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.99239 -0.00038 -0.00140 -0.00009 -0.00149 -1.99388 D7 -2.14540 0.00019 0.00067 0.00007 0.00075 -2.14466 D8 1.99239 0.00038 0.00140 0.00009 0.00149 1.99388 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14114 0.00000 0.00010 0.00029 0.00039 -3.14075 D11 0.00050 0.00000 0.00011 0.00031 0.00042 0.00093 D12 0.99567 0.00023 0.00084 0.00053 0.00137 0.99704 D13 -2.14588 0.00023 0.00086 0.00055 0.00141 -2.14447 D14 -0.99475 -0.00022 -0.00059 -0.00001 -0.00060 -0.99535 D15 2.14689 -0.00022 -0.00058 0.00001 -0.00057 2.14632 D16 3.14114 0.00000 -0.00010 -0.00029 -0.00039 3.14075 D17 -0.00050 0.00000 -0.00011 -0.00031 -0.00042 -0.00093 D18 -0.99567 -0.00023 -0.00084 -0.00053 -0.00137 -0.99704 D19 2.14588 -0.00023 -0.00086 -0.00055 -0.00141 2.14447 D20 0.99475 0.00022 0.00059 0.00001 0.00060 0.99535 D21 -2.14689 0.00022 0.00058 -0.00001 0.00057 -2.14632 D22 -3.14155 0.00000 0.00002 0.00002 0.00004 -3.14150 D23 0.00004 0.00000 0.00001 0.00005 0.00005 0.00010 D24 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D25 -3.14159 0.00000 -0.00001 0.00003 0.00002 -3.14157 D26 3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14150 D27 -0.00004 0.00000 -0.00001 -0.00005 -0.00005 -0.00010 D28 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D29 3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.002584 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.022810 0.001800 NO RMS Displacement 0.007551 0.001200 NO Predicted change in Energy=-1.709319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625952 0.487497 -0.063563 2 6 0 0.735161 -0.298342 -0.063563 3 6 0 -0.694765 1.855406 -0.726966 4 6 0 -1.794627 2.578148 -0.769710 5 6 0 1.954211 0.326018 -0.726966 6 6 0 3.130056 -0.265120 -0.769710 7 1 0 -1.371274 -0.143813 -0.534972 8 1 0 -0.937758 0.607048 0.968310 9 1 0 0.561091 -1.259465 -0.534972 10 1 0 0.994598 -0.508599 0.968310 11 1 0 0.191581 2.249200 -1.180265 12 1 0 -1.818510 3.541111 -1.243924 13 1 0 -2.719136 2.242288 -0.334287 14 1 0 1.852074 1.290513 -1.180265 15 1 0 3.975947 0.195678 -1.243924 16 1 0 3.301446 -1.233698 -0.334287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571678 0.000000 3 C 1.521845 2.668974 0.000000 4 C 2.497052 3.895211 1.316769 0.000000 5 C 2.668974 1.521845 3.058774 4.373523 0.000000 6 C 3.895211 2.497052 4.373523 5.686535 1.316769 7 H 1.084567 2.164065 2.119293 2.764671 3.363994 8 H 1.084563 2.164059 2.119294 2.764087 3.363990 9 H 2.164065 1.084567 3.363994 4.509079 2.119293 10 H 2.164059 1.084563 3.363990 4.508714 2.119294 11 H 2.240308 2.834162 1.070590 2.054698 2.647824 12 H 3.484251 4.759820 2.090850 1.073660 4.983723 13 H 2.744814 4.296541 2.098083 1.075691 5.066208 14 H 2.834162 2.240308 2.647824 3.889086 1.070590 15 H 4.759820 3.484251 4.983723 6.261036 2.090850 16 H 4.296541 2.744814 5.066208 6.378850 2.098083 6 7 8 9 10 6 C 0.000000 7 H 4.509079 0.000000 8 H 4.508714 1.735392 0.000000 9 H 2.764671 2.231304 2.826708 0.000000 10 H 2.764087 2.826708 2.231293 1.735392 0.000000 11 H 3.889086 2.930090 2.930605 3.586596 3.587014 12 H 6.261036 3.779061 3.778682 5.404688 5.404416 13 H 6.378850 2.747814 2.746649 4.802337 4.801662 14 H 2.054698 3.586596 3.587014 2.930090 2.930605 15 H 1.073660 5.404688 5.404416 3.779061 3.778682 16 H 1.075691 4.802337 4.801662 2.747814 2.746649 11 12 13 14 15 11 H 0.000000 12 H 2.390304 0.000000 13 H 3.031171 1.823598 0.000000 14 H 1.917373 4.306093 4.745263 0.000000 15 H 4.306093 6.690864 7.059759 2.390304 0.000000 16 H 4.745263 7.059759 6.951970 3.031171 1.823598 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000265 0.890347 0.785839 2 6 0 -0.000265 0.890347 -0.785839 3 6 0 0.000611 -0.437488 1.529387 4 6 0 -0.000265 -0.524664 2.843267 5 6 0 0.000611 -0.437488 -1.529387 6 6 0 -0.000265 -0.524664 -2.843267 7 1 0 0.867062 1.451821 1.115652 8 1 0 -0.868330 1.450676 1.115646 9 1 0 0.867062 1.451821 -1.115652 10 1 0 -0.868330 1.450676 -1.115646 11 1 0 0.002079 -1.343281 0.958686 12 1 0 0.000463 -1.473651 3.345432 13 1 0 -0.001757 0.345266 3.475985 14 1 0 0.002079 -1.343281 -0.958686 15 1 0 0.000463 -1.473651 -3.345432 16 1 0 -0.001757 0.345266 -3.475985 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1082705 1.5704947 1.3818655 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 213.3061011860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.672380478 A.U. after 9 cycles Convg = 0.2244D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000366995 -0.000414341 0.000315309 2 6 -0.000175332 -0.000524997 0.000315309 3 6 0.000214382 0.000118072 -0.000117173 4 6 -0.000417935 0.000451617 -0.000099970 5 6 -0.000004937 0.000244696 -0.000117173 6 6 0.000600079 -0.000136133 -0.000099970 7 1 0.000143915 0.000185558 0.000096191 8 1 0.000039130 0.000011506 -0.000251577 9 1 0.000088741 0.000217413 0.000096191 10 1 -0.000009600 0.000039641 -0.000251577 11 1 -0.000061987 -0.000004826 0.000014097 12 1 0.000169338 -0.000249788 0.000074823 13 1 0.000279786 -0.000097590 -0.000031700 14 1 0.000026814 -0.000056095 0.000014097 15 1 -0.000300992 0.000021757 0.000074823 16 1 -0.000224408 0.000193507 -0.000031700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600079 RMS 0.000222385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000581135 RMS 0.000165173 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 1 2 3 4 5 6 DE= -2.00D-05 DEPred=-1.71D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 8.96D-03 DXNew= 8.4853D-01 2.6886D-02 Trust test= 1.17D+00 RLast= 8.96D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00462 0.00805 0.00806 0.01651 0.01651 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.03568 Eigenvalues --- 0.03568 0.05407 0.05429 0.10433 0.10613 Eigenvalues --- 0.13517 0.13517 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16422 0.17368 0.22000 0.22069 Eigenvalues --- 0.22102 0.29164 0.32284 0.32284 0.32284 Eigenvalues --- 0.32513 0.32694 0.33169 0.33405 0.33682 Eigenvalues --- 0.33682 0.33682 0.35310 0.45070 0.53712 Eigenvalues --- 0.57883 0.634611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.76432844D-06. DIIS coeffs: 1.43398 -0.76414 0.33016 Iteration 1 RMS(Cart)= 0.00234161 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97004 0.00000 -0.00001 0.00043 0.00042 2.97046 R2 2.87587 0.00026 0.00048 0.00021 0.00069 2.87656 R3 2.04953 -0.00025 -0.00036 -0.00018 -0.00054 2.04899 R4 2.04953 -0.00025 -0.00036 -0.00018 -0.00054 2.04899 R5 2.87587 0.00026 0.00048 0.00021 0.00069 2.87656 R6 2.04953 -0.00025 -0.00036 -0.00018 -0.00054 2.04899 R7 2.04953 -0.00025 -0.00036 -0.00018 -0.00054 2.04899 R8 2.48833 0.00003 0.00043 -0.00046 -0.00002 2.48831 R9 2.02312 -0.00006 0.00017 -0.00047 -0.00030 2.02282 R10 2.02892 -0.00026 -0.00047 -0.00007 -0.00054 2.02838 R11 2.03276 -0.00022 0.00006 -0.00055 -0.00049 2.03227 R12 2.48833 0.00003 0.00043 -0.00046 -0.00002 2.48831 R13 2.02312 -0.00006 0.00017 -0.00047 -0.00030 2.02282 R14 2.02892 -0.00026 -0.00047 -0.00007 -0.00054 2.02838 R15 2.03276 -0.00022 0.00006 -0.00055 -0.00049 2.03227 A1 2.08126 -0.00058 -0.00095 -0.00034 -0.00129 2.07998 A2 1.87979 0.00020 0.00018 0.00047 0.00065 1.88044 A3 1.87978 0.00020 0.00017 0.00048 0.00064 1.88043 A4 1.87828 0.00014 0.00038 -0.00051 -0.00013 1.87815 A5 1.87828 0.00014 0.00037 -0.00050 -0.00013 1.87815 A6 1.85473 -0.00007 -0.00008 0.00051 0.00042 1.85515 A7 2.08126 -0.00058 -0.00095 -0.00034 -0.00129 2.07998 A8 1.87979 0.00020 0.00018 0.00047 0.00065 1.88044 A9 1.87978 0.00020 0.00017 0.00048 0.00064 1.88043 A10 1.87828 0.00014 0.00038 -0.00051 -0.00013 1.87815 A11 1.87828 0.00014 0.00037 -0.00050 -0.00013 1.87815 A12 1.85473 -0.00007 -0.00008 0.00051 0.00042 1.85515 A13 2.14751 0.00014 0.00033 0.00005 0.00038 2.14789 A14 2.06890 -0.00005 0.00000 0.00007 0.00007 2.06897 A15 2.06677 -0.00009 -0.00033 -0.00012 -0.00045 2.06632 A16 2.12375 -0.00009 -0.00019 -0.00047 -0.00066 2.12309 A17 2.13337 -0.00015 -0.00008 -0.00066 -0.00074 2.13263 A18 2.02606 0.00025 0.00027 0.00114 0.00140 2.02747 A19 2.14751 0.00014 0.00033 0.00005 0.00038 2.14789 A20 2.06890 -0.00005 0.00000 0.00007 0.00007 2.06897 A21 2.06677 -0.00009 -0.00033 -0.00012 -0.00045 2.06632 A22 2.12375 -0.00009 -0.00019 -0.00047 -0.00066 2.12309 A23 2.13337 -0.00015 -0.00008 -0.00066 -0.00074 2.13263 A24 2.02606 0.00025 0.00027 0.00114 0.00140 2.02747 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.14465 0.00006 0.00003 0.00054 0.00056 -2.14409 D3 2.14466 -0.00006 -0.00005 -0.00052 -0.00057 2.14409 D4 2.14465 -0.00006 -0.00003 -0.00054 -0.00056 2.14409 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.99388 -0.00011 -0.00008 -0.00106 -0.00113 -1.99501 D7 -2.14466 0.00006 0.00005 0.00052 0.00057 -2.14409 D8 1.99388 0.00011 0.00008 0.00106 0.00113 1.99501 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14075 0.00000 0.00013 0.00039 0.00052 -3.14022 D11 0.00093 0.00000 0.00014 0.00044 0.00058 0.00151 D12 0.99704 0.00003 0.00025 0.00045 0.00070 0.99774 D13 -2.14447 0.00003 0.00026 0.00050 0.00076 -2.14371 D14 -0.99535 -0.00002 -0.00002 0.00036 0.00034 -0.99502 D15 2.14632 -0.00002 -0.00001 0.00040 0.00039 2.14671 D16 3.14075 0.00000 -0.00013 -0.00039 -0.00052 3.14022 D17 -0.00093 0.00000 -0.00014 -0.00044 -0.00058 -0.00151 D18 -0.99704 -0.00003 -0.00025 -0.00045 -0.00070 -0.99774 D19 2.14447 -0.00003 -0.00026 -0.00050 -0.00076 2.14371 D20 0.99535 0.00002 0.00002 -0.00036 -0.00034 0.99502 D21 -2.14632 0.00002 0.00001 -0.00040 -0.00039 -2.14671 D22 -3.14150 0.00000 0.00001 0.00005 0.00006 -3.14144 D23 0.00010 0.00000 0.00002 0.00003 0.00005 0.00015 D24 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D25 -3.14157 0.00000 0.00001 -0.00002 -0.00001 -3.14158 D26 3.14150 0.00000 -0.00001 -0.00005 -0.00006 3.14144 D27 -0.00010 0.00000 -0.00002 -0.00003 -0.00005 -0.00015 D28 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D29 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.008562 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-2.050775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626930 0.486026 -0.062789 2 6 0 0.734376 -0.299924 -0.062789 3 6 0 -0.693865 1.854126 -0.726826 4 6 0 -1.792499 2.578678 -0.770163 5 6 0 1.952653 0.326157 -0.726826 6 6 0 3.129450 -0.263012 -0.770163 7 1 0 -1.372411 -0.144383 -0.534496 8 1 0 -0.938932 0.606394 0.968629 9 1 0 0.561165 -1.260735 -0.534496 10 1 0 0.994619 -0.509942 0.968629 11 1 0 0.192862 2.246556 -1.180182 12 1 0 -1.813979 3.541124 -1.244892 13 1 0 -2.717085 2.243974 -0.334658 14 1 0 1.849144 1.290300 -1.180182 15 1 0 3.973693 0.199608 -1.244892 16 1 0 3.301880 -1.231079 -0.334658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571901 0.000000 3 C 1.522210 2.668474 0.000000 4 C 2.497623 3.895103 1.316757 0.000000 5 C 2.668474 1.522210 3.055937 4.370571 0.000000 6 C 3.895103 2.497623 4.370571 5.683378 1.316757 7 H 1.084281 2.164544 2.119306 2.765335 3.363696 8 H 1.084277 2.164531 2.119307 2.764394 3.363684 9 H 2.164544 1.084281 3.363696 4.509586 2.119306 10 H 2.164531 1.084277 3.363684 4.508991 2.119307 11 H 2.240556 2.833085 1.070429 2.054283 2.643923 12 H 3.484261 4.758690 2.090217 1.073374 4.979149 13 H 2.744639 4.296268 2.097426 1.075431 5.063425 14 H 2.833085 2.240556 2.643923 3.884533 1.070429 15 H 4.758690 3.484261 4.979149 6.255742 2.090217 16 H 4.296268 2.744639 5.063425 6.376254 2.097426 6 7 8 9 10 6 C 0.000000 7 H 4.509586 0.000000 8 H 4.508991 1.735210 0.000000 9 H 2.765335 2.232702 2.827693 0.000000 10 H 2.764394 2.827693 2.232672 1.735210 0.000000 11 H 3.884533 2.929775 2.930610 3.585198 3.585873 12 H 6.255742 3.779234 3.778627 5.404056 5.403613 13 H 6.376254 2.748151 2.746280 4.803108 4.802016 14 H 2.054283 3.585198 3.585873 2.929775 2.930610 15 H 1.073374 5.404056 5.403613 3.779234 3.778627 16 H 1.075431 4.803108 4.802016 2.748151 2.746280 11 12 13 14 15 11 H 0.000000 12 H 2.389038 0.000000 13 H 3.030299 1.823931 0.000000 14 H 1.912511 4.299868 4.740766 0.000000 15 H 4.299868 6.683029 7.055102 2.389038 0.000000 16 H 4.740766 7.055102 6.950104 3.030299 1.823931 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000430 0.892042 0.785950 2 6 0 -0.000430 0.892042 -0.785950 3 6 0 0.000986 -0.437067 1.527968 4 6 0 -0.000430 -0.526429 2.841689 5 6 0 0.000986 -0.437067 -1.527968 6 6 0 -0.000430 -0.526429 -2.841689 7 1 0 0.866577 1.453113 1.116351 8 1 0 -0.868632 1.451261 1.116336 9 1 0 0.866577 1.453113 -1.116351 10 1 0 -0.868632 1.451261 -1.116336 11 1 0 0.003366 -1.342029 0.956255 12 1 0 0.000756 -1.476326 3.341514 13 1 0 -0.002827 0.342707 3.475052 14 1 0 0.003366 -1.342029 -0.956255 15 1 0 0.000756 -1.476326 -3.341514 16 1 0 -0.002827 0.342707 -3.475052 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0832165 1.5723753 1.3828464 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 213.3303351756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.672383404 A.U. after 8 cycles Convg = 0.6656D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000055358 -0.000131488 0.000086937 2 6 -0.000086193 -0.000113686 0.000086937 3 6 0.000119687 0.000014729 -0.000036590 4 6 -0.000187574 0.000175605 -0.000027798 5 6 -0.000047088 0.000111017 -0.000036590 6 6 0.000245865 -0.000074641 -0.000027798 7 1 0.000045705 0.000027032 0.000027556 8 1 0.000013788 -0.000015745 -0.000058120 9 1 0.000000558 0.000053097 0.000027556 10 1 -0.000020530 0.000004068 -0.000058120 11 1 -0.000013482 0.000008876 -0.000009991 12 1 0.000044372 -0.000057976 0.000015017 13 1 0.000055352 -0.000034017 0.000002990 14 1 0.000014428 -0.000007238 -0.000009991 15 1 -0.000072395 0.000009440 0.000015017 16 1 -0.000057136 0.000030928 0.000002990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245865 RMS 0.000073066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120146 RMS 0.000039045 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 1 2 3 4 5 6 7 DE= -2.93D-06 DEPred=-2.05D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 4.83D-03 DXNew= 8.4853D-01 1.4492D-02 Trust test= 1.43D+00 RLast= 4.83D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00462 0.00791 0.00806 0.01651 0.01651 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.03575 Eigenvalues --- 0.03575 0.05255 0.05407 0.10423 0.10643 Eigenvalues --- 0.13510 0.13510 0.14866 0.16000 0.16000 Eigenvalues --- 0.16000 0.16183 0.17000 0.22000 0.22069 Eigenvalues --- 0.22281 0.29458 0.31841 0.32284 0.32284 Eigenvalues --- 0.32285 0.32694 0.32910 0.33413 0.33682 Eigenvalues --- 0.33682 0.33682 0.35118 0.37528 0.57339 Eigenvalues --- 0.57883 0.652471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.85532157D-07. DIIS coeffs: 1.12791 -0.05579 -0.19791 0.12580 Iteration 1 RMS(Cart)= 0.00064242 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97046 -0.00003 0.00012 -0.00017 -0.00005 2.97041 R2 2.87656 0.00012 0.00031 0.00009 0.00040 2.87696 R3 2.04899 -0.00006 -0.00018 0.00001 -0.00017 2.04882 R4 2.04899 -0.00006 -0.00018 0.00000 -0.00018 2.04881 R5 2.87656 0.00012 0.00031 0.00009 0.00040 2.87696 R6 2.04899 -0.00006 -0.00018 0.00001 -0.00017 2.04882 R7 2.04899 -0.00006 -0.00018 0.00000 -0.00018 2.04881 R8 2.48831 0.00012 0.00018 0.00002 0.00020 2.48851 R9 2.02282 0.00000 0.00000 -0.00004 -0.00004 2.02278 R10 2.02838 -0.00006 -0.00024 0.00008 -0.00016 2.02822 R11 2.03227 -0.00004 -0.00005 -0.00007 -0.00013 2.03214 R12 2.48831 0.00012 0.00018 0.00002 0.00020 2.48851 R13 2.02282 0.00000 0.00000 -0.00004 -0.00004 2.02278 R14 2.02838 -0.00006 -0.00024 0.00008 -0.00016 2.02822 R15 2.03227 -0.00004 -0.00005 -0.00007 -0.00013 2.03214 A1 2.07998 -0.00004 -0.00014 0.00001 -0.00014 2.07984 A2 1.88044 0.00001 0.00009 -0.00008 0.00001 1.88045 A3 1.88043 0.00001 0.00008 -0.00008 0.00000 1.88043 A4 1.87815 0.00002 0.00001 0.00003 0.00004 1.87819 A5 1.87815 0.00002 0.00001 0.00003 0.00004 1.87819 A6 1.85515 -0.00001 -0.00004 0.00011 0.00007 1.85522 A7 2.07998 -0.00004 -0.00014 0.00001 -0.00014 2.07984 A8 1.88044 0.00001 0.00009 -0.00008 0.00001 1.88045 A9 1.88043 0.00001 0.00008 -0.00008 0.00000 1.88043 A10 1.87815 0.00002 0.00001 0.00003 0.00004 1.87819 A11 1.87815 0.00002 0.00001 0.00003 0.00004 1.87819 A12 1.85515 -0.00001 -0.00004 0.00011 0.00007 1.85522 A13 2.14789 0.00001 0.00004 -0.00003 0.00001 2.14790 A14 2.06897 0.00001 0.00013 -0.00002 0.00012 2.06909 A15 2.06632 -0.00002 -0.00018 0.00005 -0.00013 2.06619 A16 2.12309 -0.00002 -0.00027 0.00004 -0.00023 2.12286 A17 2.13263 -0.00004 -0.00021 -0.00013 -0.00033 2.13229 A18 2.02747 0.00007 0.00047 0.00009 0.00056 2.02803 A19 2.14789 0.00001 0.00004 -0.00003 0.00001 2.14790 A20 2.06897 0.00001 0.00013 -0.00002 0.00012 2.06909 A21 2.06632 -0.00002 -0.00018 0.00005 -0.00013 2.06619 A22 2.12309 -0.00002 -0.00027 0.00004 -0.00023 2.12286 A23 2.13263 -0.00004 -0.00021 -0.00013 -0.00033 2.13229 A24 2.02747 0.00007 0.00047 0.00009 0.00056 2.02803 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.14409 0.00000 0.00001 0.00002 0.00004 -2.14405 D3 2.14409 0.00000 -0.00002 -0.00003 -0.00005 2.14404 D4 2.14409 0.00000 -0.00001 -0.00002 -0.00004 2.14405 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.99501 0.00000 -0.00004 -0.00005 -0.00009 -1.99509 D7 -2.14409 0.00000 0.00002 0.00003 0.00005 -2.14404 D8 1.99501 0.00000 0.00004 0.00005 0.00009 1.99509 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14022 0.00000 0.00008 0.00063 0.00071 -3.13952 D11 0.00151 0.00001 0.00009 0.00068 0.00077 0.00227 D12 0.99774 0.00001 0.00006 0.00070 0.00076 0.99850 D13 -2.14371 0.00001 0.00006 0.00076 0.00082 -2.14289 D14 -0.99502 0.00000 0.00009 0.00055 0.00064 -0.99438 D15 2.14671 0.00000 0.00010 0.00060 0.00070 2.14741 D16 3.14022 0.00000 -0.00008 -0.00063 -0.00071 3.13952 D17 -0.00151 -0.00001 -0.00009 -0.00068 -0.00077 -0.00227 D18 -0.99774 -0.00001 -0.00006 -0.00070 -0.00076 -0.99850 D19 2.14371 -0.00001 -0.00006 -0.00076 -0.00082 2.14289 D20 0.99502 0.00000 -0.00009 -0.00055 -0.00064 0.99438 D21 -2.14671 0.00000 -0.00010 -0.00060 -0.00070 -2.14741 D22 -3.14144 0.00000 0.00001 0.00006 0.00006 -3.14138 D23 0.00015 0.00000 0.00001 0.00008 0.00009 0.00024 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D26 3.14144 0.00000 -0.00001 -0.00006 -0.00006 3.14138 D27 -0.00015 0.00000 -0.00001 -0.00008 -0.00009 -0.00024 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D29 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.920216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627111 0.485684 -0.062898 2 6 0 0.734170 -0.300252 -0.062898 3 6 0 -0.693853 1.853958 -0.727083 4 6 0 -1.792280 2.579046 -0.769844 5 6 0 1.952502 0.326084 -0.727083 6 6 0 3.129660 -0.262639 -0.769844 7 1 0 -1.372528 -0.144651 -0.534595 8 1 0 -0.939060 0.606087 0.968433 9 1 0 0.560992 -1.260970 -0.534595 10 1 0 0.994416 -0.510207 0.968433 11 1 0 0.192687 2.246046 -1.181052 12 1 0 -1.813388 3.541343 -1.244700 13 1 0 -2.716527 2.244532 -0.333637 14 1 0 1.848791 1.289894 -1.181052 15 1 0 3.973587 0.200230 -1.244700 16 1 0 3.302085 -1.230317 -0.333637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571872 0.000000 3 C 1.522422 2.668523 0.000000 4 C 2.497911 3.895264 1.316862 0.000000 5 C 2.668523 1.522422 3.055747 4.370476 0.000000 6 C 3.895264 2.497911 4.370476 5.683368 1.316862 7 H 1.084190 2.164460 2.119455 2.765874 3.363698 8 H 1.084182 2.164438 2.119453 2.764446 3.363673 9 H 2.164460 1.084190 3.363698 4.509873 2.119455 10 H 2.164438 1.084182 3.363673 4.508965 2.119453 11 H 2.240806 2.833215 1.070408 2.054282 2.643727 12 H 3.484388 4.758630 2.090108 1.073288 4.978728 13 H 2.744541 4.296107 2.097274 1.075365 5.063109 14 H 2.833215 2.240806 2.643727 3.884379 1.070408 15 H 4.758630 3.484388 4.978728 6.255356 2.090108 16 H 4.296107 2.744541 5.063109 6.376056 2.097274 6 7 8 9 10 6 C 0.000000 7 H 4.509873 0.000000 8 H 4.508965 1.735106 0.000000 9 H 2.765874 2.232637 2.827569 0.000000 10 H 2.764446 2.827569 2.232586 1.735106 0.000000 11 H 3.884379 2.929716 2.930972 3.585069 3.586082 12 H 6.255356 3.779570 3.778641 5.404085 5.403403 13 H 6.376056 2.748620 2.745775 4.803234 4.801570 14 H 2.054282 3.585069 3.586082 2.929716 2.930972 15 H 1.073288 5.404085 5.403403 3.779570 3.778641 16 H 1.075365 4.803234 4.801570 2.748620 2.745775 11 12 13 14 15 11 H 0.000000 12 H 2.388761 0.000000 13 H 3.030122 1.824120 0.000000 14 H 1.912304 4.299374 4.740419 0.000000 15 H 4.299374 6.682223 7.054561 2.388761 0.000000 16 H 4.740419 7.054561 6.949696 3.030122 1.824120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000650 0.892309 0.785936 2 6 0 -0.000650 0.892309 -0.785936 3 6 0 0.001498 -0.437087 1.527873 4 6 0 -0.000650 -0.526655 2.841684 5 6 0 0.001498 -0.437087 -1.527873 6 6 0 -0.000650 -0.526655 -2.841684 7 1 0 0.865993 1.453775 1.116319 8 1 0 -0.869111 1.450961 1.116293 9 1 0 0.865993 1.453775 -1.116319 10 1 0 -0.869111 1.450961 -1.116293 11 1 0 0.005098 -1.342015 0.956152 12 1 0 0.001136 -1.476664 3.341112 13 1 0 -0.004298 0.342540 3.474848 14 1 0 0.005098 -1.342015 -0.956152 15 1 0 0.001136 -1.476664 -3.341112 16 1 0 -0.004298 0.342540 -3.474848 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0789655 1.5724609 1.3828304 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 213.3248427492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.672383633 A.U. after 8 cycles Convg = 0.4943D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000010715 -0.000001869 0.000005403 2 6 -0.000006976 0.000008345 0.000005403 3 6 -0.000003910 0.000009833 0.000004521 4 6 0.000005427 0.000003213 0.000007573 5 6 0.000010471 0.000001530 0.000004521 6 6 0.000000069 0.000006306 0.000007573 7 1 -0.000001168 0.000001053 -0.000006466 8 1 -0.000011697 0.000002382 -0.000002680 9 1 0.000001496 -0.000000485 -0.000006466 10 1 0.000007911 -0.000008939 -0.000002680 11 1 0.000003582 -0.000007481 -0.000012335 12 1 0.000000381 -0.000003518 -0.000000664 13 1 -0.000007176 -0.000001392 0.000004648 14 1 -0.000008270 -0.000000639 -0.000012335 15 1 -0.000003237 -0.000001429 -0.000000664 16 1 0.000002382 -0.000006911 0.000004648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012335 RMS 0.000006055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011367 RMS 0.000004754 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 1 2 3 4 5 6 7 8 DE= -2.28D-07 DEPred=-1.92D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.87D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00462 0.00574 0.00806 0.01648 0.01651 Eigenvalues --- 0.02915 0.02922 0.02922 0.02922 0.03576 Eigenvalues --- 0.03576 0.05199 0.05408 0.10421 0.10602 Eigenvalues --- 0.13507 0.13509 0.14403 0.16000 0.16000 Eigenvalues --- 0.16000 0.16197 0.17312 0.22000 0.22069 Eigenvalues --- 0.22201 0.29395 0.32280 0.32284 0.32284 Eigenvalues --- 0.32537 0.32694 0.33203 0.33606 0.33682 Eigenvalues --- 0.33682 0.33682 0.35266 0.39815 0.57883 Eigenvalues --- 0.58183 0.648121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.05158034D-08. DIIS coeffs: 0.55348 0.54465 -0.05689 -0.11858 0.07735 Iteration 1 RMS(Cart)= 0.00051889 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97041 0.00000 0.00011 -0.00010 0.00001 2.97041 R2 2.87696 0.00000 0.00003 0.00006 0.00009 2.87705 R3 2.04882 0.00000 -0.00004 0.00001 -0.00003 2.04879 R4 2.04881 0.00000 -0.00004 0.00000 -0.00004 2.04877 R5 2.87696 0.00000 0.00003 0.00006 0.00009 2.87705 R6 2.04882 0.00000 -0.00004 0.00001 -0.00003 2.04879 R7 2.04881 0.00000 -0.00004 0.00000 -0.00004 2.04877 R8 2.48851 0.00000 0.00002 0.00002 0.00004 2.48855 R9 2.02278 0.00001 0.00001 -0.00002 0.00000 2.02277 R10 2.02822 0.00000 -0.00009 0.00004 -0.00004 2.02818 R11 2.03214 0.00001 0.00001 -0.00003 -0.00002 2.03213 R12 2.48851 0.00000 0.00002 0.00002 0.00004 2.48855 R13 2.02278 0.00001 0.00001 -0.00002 0.00000 2.02277 R14 2.02822 0.00000 -0.00009 0.00004 -0.00004 2.02818 R15 2.03214 0.00001 0.00001 -0.00003 -0.00002 2.03213 A1 2.07984 0.00000 -0.00004 0.00000 -0.00004 2.07980 A2 1.88045 0.00000 0.00006 -0.00002 0.00004 1.88049 A3 1.88043 0.00000 0.00006 -0.00003 0.00003 1.88046 A4 1.87819 -0.00001 -0.00002 -0.00001 -0.00002 1.87817 A5 1.87819 -0.00001 -0.00002 0.00000 -0.00002 1.87817 A6 1.85522 0.00000 -0.00005 0.00007 0.00002 1.85524 A7 2.07984 0.00000 -0.00004 0.00000 -0.00004 2.07980 A8 1.88045 0.00000 0.00006 -0.00002 0.00004 1.88049 A9 1.88043 0.00000 0.00006 -0.00003 0.00003 1.88046 A10 1.87819 -0.00001 -0.00002 -0.00001 -0.00002 1.87817 A11 1.87819 -0.00001 -0.00002 0.00000 -0.00002 1.87817 A12 1.85522 0.00000 -0.00005 0.00007 0.00002 1.85524 A13 2.14790 -0.00001 0.00002 -0.00004 -0.00001 2.14789 A14 2.06909 0.00000 0.00004 -0.00002 0.00002 2.06911 A15 2.06619 0.00001 -0.00006 0.00006 0.00000 2.06619 A16 2.12286 0.00000 -0.00008 0.00001 -0.00007 2.12280 A17 2.13229 0.00000 0.00000 -0.00008 -0.00007 2.13222 A18 2.02803 0.00000 0.00008 0.00007 0.00014 2.02817 A19 2.14790 -0.00001 0.00002 -0.00004 -0.00001 2.14789 A20 2.06909 0.00000 0.00004 -0.00002 0.00002 2.06911 A21 2.06619 0.00001 -0.00006 0.00006 0.00000 2.06619 A22 2.12286 0.00000 -0.00008 0.00001 -0.00007 2.12280 A23 2.13229 0.00000 0.00000 -0.00008 -0.00007 2.13222 A24 2.02803 0.00000 0.00008 0.00007 0.00014 2.02817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.14405 0.00000 0.00000 0.00003 0.00003 -2.14402 D3 2.14404 0.00000 0.00000 -0.00003 -0.00003 2.14401 D4 2.14405 0.00000 0.00000 -0.00003 -0.00003 2.14402 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.99509 0.00000 0.00000 -0.00006 -0.00006 -1.99516 D7 -2.14404 0.00000 0.00000 0.00003 0.00003 -2.14401 D8 1.99509 0.00000 0.00000 0.00006 0.00006 1.99516 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.13952 0.00001 -0.00026 0.00087 0.00061 -3.13890 D11 0.00227 0.00001 -0.00028 0.00096 0.00068 0.00295 D12 0.99850 0.00000 -0.00030 0.00091 0.00061 0.99912 D13 -2.14289 0.00000 -0.00032 0.00099 0.00068 -2.14222 D14 -0.99438 0.00001 -0.00022 0.00083 0.00061 -0.99377 D15 2.14741 0.00001 -0.00024 0.00091 0.00067 2.14808 D16 3.13952 -0.00001 0.00026 -0.00087 -0.00061 3.13890 D17 -0.00227 -0.00001 0.00028 -0.00096 -0.00068 -0.00295 D18 -0.99850 0.00000 0.00030 -0.00091 -0.00061 -0.99912 D19 2.14289 0.00000 0.00032 -0.00099 -0.00068 2.14222 D20 0.99438 -0.00001 0.00022 -0.00083 -0.00061 0.99377 D21 -2.14741 -0.00001 0.00024 -0.00091 -0.00067 -2.14808 D22 -3.14138 0.00000 -0.00002 0.00009 0.00007 -3.14131 D23 0.00024 0.00000 -0.00003 0.00010 0.00007 0.00030 D24 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D25 -3.14155 0.00000 -0.00001 0.00002 0.00001 -3.14155 D26 3.14138 0.00000 0.00002 -0.00009 -0.00007 3.14131 D27 -0.00024 0.00000 0.00003 -0.00010 -0.00007 -0.00030 D28 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D29 3.14155 0.00000 0.00001 -0.00002 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001769 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-4.289152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0842 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5224 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0842 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0842 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3169 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0704 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0754 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3169 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0704 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0754 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1659 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.7418 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.7405 -DE/DX = 0.0 ! ! A4 A(3,1,7) 107.6122 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.6125 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.2962 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.1659 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.7418 -DE/DX = 0.0 ! ! A9 A(1,2,10) 107.7405 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.6122 -DE/DX = 0.0 ! ! A11 A(5,2,10) 107.6125 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.2962 -DE/DX = 0.0 ! ! A13 A(1,3,4) 123.0658 -DE/DX = 0.0 ! ! A14 A(1,3,11) 118.55 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.3842 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.6311 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.1715 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.1974 -DE/DX = 0.0 ! ! A19 A(2,5,6) 123.0658 -DE/DX = 0.0 ! ! A20 A(2,5,14) 118.55 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.3842 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.6311 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.1715 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.1974 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -122.8451 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 122.8444 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 122.8451 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -114.3105 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -122.8444 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 114.3105 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -179.881 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 0.1303 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) 57.21 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) -122.7787 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) -56.9735 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 123.0378 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 179.881 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -0.1303 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) -57.21 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) 122.7787 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) 56.9735 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) -123.0378 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) -179.9877 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) 0.0135 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.001 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9977 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) 179.9877 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) -0.0135 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.001 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627111 0.485684 -0.062898 2 6 0 0.734170 -0.300252 -0.062898 3 6 0 -0.693853 1.853958 -0.727083 4 6 0 -1.792280 2.579046 -0.769844 5 6 0 1.952502 0.326084 -0.727083 6 6 0 3.129660 -0.262639 -0.769844 7 1 0 -1.372528 -0.144651 -0.534595 8 1 0 -0.939060 0.606087 0.968433 9 1 0 0.560992 -1.260970 -0.534595 10 1 0 0.994416 -0.510207 0.968433 11 1 0 0.192687 2.246046 -1.181052 12 1 0 -1.813388 3.541343 -1.244700 13 1 0 -2.716527 2.244532 -0.333637 14 1 0 1.848791 1.289894 -1.181052 15 1 0 3.973587 0.200230 -1.244700 16 1 0 3.302085 -1.230317 -0.333637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571872 0.000000 3 C 1.522422 2.668523 0.000000 4 C 2.497911 3.895264 1.316862 0.000000 5 C 2.668523 1.522422 3.055747 4.370476 0.000000 6 C 3.895264 2.497911 4.370476 5.683368 1.316862 7 H 1.084190 2.164460 2.119455 2.765874 3.363698 8 H 1.084182 2.164438 2.119453 2.764446 3.363673 9 H 2.164460 1.084190 3.363698 4.509873 2.119455 10 H 2.164438 1.084182 3.363673 4.508965 2.119453 11 H 2.240806 2.833215 1.070408 2.054282 2.643727 12 H 3.484388 4.758630 2.090108 1.073288 4.978728 13 H 2.744541 4.296107 2.097274 1.075365 5.063109 14 H 2.833215 2.240806 2.643727 3.884379 1.070408 15 H 4.758630 3.484388 4.978728 6.255356 2.090108 16 H 4.296107 2.744541 5.063109 6.376056 2.097274 6 7 8 9 10 6 C 0.000000 7 H 4.509873 0.000000 8 H 4.508965 1.735106 0.000000 9 H 2.765874 2.232637 2.827569 0.000000 10 H 2.764446 2.827569 2.232586 1.735106 0.000000 11 H 3.884379 2.929716 2.930972 3.585069 3.586082 12 H 6.255356 3.779570 3.778641 5.404085 5.403403 13 H 6.376056 2.748620 2.745775 4.803234 4.801570 14 H 2.054282 3.585069 3.586082 2.929716 2.930972 15 H 1.073288 5.404085 5.403403 3.779570 3.778641 16 H 1.075365 4.803234 4.801570 2.748620 2.745775 11 12 13 14 15 11 H 0.000000 12 H 2.388761 0.000000 13 H 3.030122 1.824120 0.000000 14 H 1.912304 4.299374 4.740419 0.000000 15 H 4.299374 6.682223 7.054561 2.388761 0.000000 16 H 4.740419 7.054561 6.949696 3.030122 1.824120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000650 0.892309 0.785936 2 6 0 -0.000650 0.892309 -0.785936 3 6 0 0.001498 -0.437087 1.527873 4 6 0 -0.000650 -0.526655 2.841684 5 6 0 0.001498 -0.437087 -1.527873 6 6 0 -0.000650 -0.526655 -2.841684 7 1 0 0.865993 1.453775 1.116319 8 1 0 -0.869111 1.450961 1.116293 9 1 0 0.865993 1.453775 -1.116319 10 1 0 -0.869111 1.450961 -1.116293 11 1 0 0.005098 -1.342015 0.956152 12 1 0 0.001136 -1.476664 3.341112 13 1 0 -0.004298 0.342540 3.474848 14 1 0 0.005098 -1.342015 -0.956152 15 1 0 0.001136 -1.476664 -3.341112 16 1 0 -0.004298 0.342540 -3.474848 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0789655 1.5724609 1.3828304 ********************************************************************** 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 -- -11.17394 -11.17383 -11.17166 -11.17128 -11.15531 Alpha occ. eigenvalues -- -11.15527 -1.09312 -1.05279 -0.97804 -0.86420 Alpha occ. eigenvalues -- -0.78215 -0.73638 -0.65049 -0.62412 -0.60863 Alpha occ. eigenvalues -- -0.60460 -0.55505 -0.51903 -0.50728 -0.48508 Alpha occ. eigenvalues -- -0.45481 -0.36667 -0.35053 Alpha virt. eigenvalues -- 0.16782 0.19967 0.26212 0.29434 0.29882 Alpha virt. eigenvalues -- 0.31971 0.32743 0.35043 0.35451 0.37172 Alpha virt. eigenvalues -- 0.43115 0.43646 0.46428 0.48851 0.53732 Alpha virt. eigenvalues -- 0.59194 0.64578 0.82637 0.93397 0.94030 Alpha virt. eigenvalues -- 0.95780 1.00529 1.02694 1.02965 1.03322 Alpha virt. eigenvalues -- 1.09834 1.11969 1.12004 1.12748 1.13472 Alpha virt. eigenvalues -- 1.20731 1.24986 1.31529 1.32161 1.33486 Alpha virt. eigenvalues -- 1.34781 1.38907 1.39713 1.40606 1.42869 Alpha virt. eigenvalues -- 1.45783 1.46217 1.54075 1.61616 1.69542 Alpha virt. eigenvalues -- 1.73514 1.76948 2.02289 2.08294 2.10797 Alpha virt. eigenvalues -- 2.68770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.426653 0.232637 0.266074 -0.088215 -0.046998 0.002539 2 C 0.232637 5.426653 -0.046998 0.002539 0.266074 -0.088215 3 C 0.266074 -0.046998 5.296878 0.539418 -0.008284 0.000150 4 C -0.088215 0.002539 0.539418 5.211021 0.000150 -0.000002 5 C -0.046998 0.266074 -0.008284 0.000150 5.296878 0.539418 6 C 0.002539 -0.088215 0.000150 -0.000002 0.539418 5.211021 7 H 0.389921 -0.040957 -0.051130 -0.001703 0.002103 -0.000043 8 H 0.389959 -0.040935 -0.051131 -0.001689 0.002103 -0.000043 9 H -0.040957 0.389921 0.002103 -0.000043 -0.051130 -0.001703 10 H -0.040935 0.389959 0.002103 -0.000043 -0.051131 -0.001689 11 H -0.031213 -0.003584 0.396060 -0.042867 -0.000009 0.000003 12 H 0.002387 -0.000046 -0.050681 0.397886 0.000003 0.000000 13 H -0.000793 0.000026 -0.056529 0.401550 -0.000001 0.000000 14 H -0.003584 -0.031213 -0.000009 0.000003 0.396060 -0.042867 15 H -0.000046 0.002387 0.000003 0.000000 -0.050681 0.397886 16 H 0.000026 -0.000793 -0.000001 0.000000 -0.056529 0.401550 7 8 9 10 11 12 1 C 0.389921 0.389959 -0.040957 -0.040935 -0.031213 0.002387 2 C -0.040957 -0.040935 0.389921 0.389959 -0.003584 -0.000046 3 C -0.051130 -0.051131 0.002103 0.002103 0.396060 -0.050681 4 C -0.001703 -0.001689 -0.000043 -0.000043 -0.042867 0.397886 5 C 0.002103 0.002103 -0.051130 -0.051131 -0.000009 0.000003 6 C -0.000043 -0.000043 -0.001703 -0.001689 0.000003 0.000000 7 H 0.493218 -0.025554 -0.005013 0.001986 0.001637 -0.000018 8 H -0.025554 0.493164 0.001986 -0.005012 0.001641 -0.000017 9 H -0.005013 0.001986 0.493218 -0.025554 0.000080 0.000000 10 H 0.001986 -0.005012 -0.025554 0.493164 0.000080 0.000000 11 H 0.001637 0.001641 0.000080 0.000080 0.439862 -0.001705 12 H -0.000018 -0.000017 0.000000 0.000000 -0.001705 0.463199 13 H 0.000886 0.000893 -0.000001 -0.000001 0.002182 -0.021675 14 H 0.000080 0.000080 0.001637 0.001641 0.006741 -0.000005 15 H 0.000000 0.000000 -0.000018 -0.000017 -0.000005 0.000000 16 H -0.000001 -0.000001 0.000886 0.000893 0.000001 0.000000 13 14 15 16 1 C -0.000793 -0.003584 -0.000046 0.000026 2 C 0.000026 -0.031213 0.002387 -0.000793 3 C -0.056529 -0.000009 0.000003 -0.000001 4 C 0.401550 0.000003 0.000000 0.000000 5 C -0.000001 0.396060 -0.050681 -0.056529 6 C 0.000000 -0.042867 0.397886 0.401550 7 H 0.000886 0.000080 0.000000 -0.000001 8 H 0.000893 0.000080 0.000000 -0.000001 9 H -0.000001 0.001637 -0.000018 0.000886 10 H -0.000001 0.001641 -0.000017 0.000893 11 H 0.002182 0.006741 -0.000005 0.000001 12 H -0.021675 -0.000005 0.000000 0.000000 13 H 0.470891 0.000001 0.000000 0.000000 14 H 0.000001 0.439862 -0.001705 0.002182 15 H 0.000000 -0.001705 0.463199 -0.021675 16 H 0.000000 0.002182 -0.021675 0.470891 Mulliken atomic charges: 1 1 C -0.457454 2 C -0.457454 3 C -0.238024 4 C -0.418005 5 C -0.238024 6 C -0.418005 7 H 0.234587 8 H 0.234556 9 H 0.234587 10 H 0.234556 11 H 0.231097 12 H 0.210671 13 H 0.202572 14 H 0.231097 15 H 0.210671 16 H 0.202572 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011689 2 C 0.011689 3 C -0.006927 4 C -0.004763 5 C -0.006927 6 C -0.004763 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 873.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.4135 Z= 0.0000 Tot= 0.4135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3249 YY= -36.2116 ZZ= -38.1626 XY= -0.0176 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4252 YY= 2.6881 ZZ= 0.7371 XY= -0.0176 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0111 YYY= -3.0148 ZZZ= 0.0000 XYY= 0.0258 XXY= 3.9580 XXZ= 0.0000 XZZ= -0.0513 YZZ= 0.5129 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.1390 YYYY= -182.5129 ZZZZ= -913.8250 XXXY= 0.0683 XXXZ= 0.0000 YYYX= 0.0535 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.0083 XXZZ= -193.2944 YYZZ= -176.0178 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0621 N-N= 2.133248427492D+02 E-N=-9.647670014491D+02 KE= 2.312410012871D+02 Symmetry A' KE= 1.162253329645D+02 Symmetry A" KE= 1.150156683225D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||syn hex opt||0,1|C,-0.627110734,0.48568419 79,-0.062897774|C,0.7341700805,-0.3002520594,-0.0628977738|C,-0.693852 6542,1.8539583574,-0.7270826804|C,-1.7922804065,2.5790462985,-0.769844 2892|C,1.952501507,0.3260842678,-0.7270826799|C,3.1296596925,-0.262638 6346,-0.7698442883|H,-1.3725281195,-0.144650574,-0.5345951608|H,-0.939 059687,0.6060868708,0.9684325262|H,0.5609924111,-1.2609697589,-0.53459 51605|H,0.9944162346,-0.5102065592,0.9684325265|H,0.1926867369,2.24604 64558,-1.18105151|H,-1.8133877176,3.5413425568,-1.2447001063|H,-2.7165 274375,2.244531721,-0.3336371503|H,1.8487905036,1.2898939982,-1.181051 5097|H,3.9735865642,0.200229643,-1.2447001053|H,3.3020846457,-1.230317 4099,-0.3336371493||Version=IA32W-G09RevA.02|State=1-A'|HF=-231.672383 6|RMSD=4.943e-009|RMSF=6.055e-006|Dipole=-0.0705655,-0.122223,0.080954 3|Quadrupole=0.6257679,0.7812939,-1.4070618,0.1346896,-0.9849982,-1.70 6066|PG=CS [X(C6H10)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 18:39:15 2009.