Entering Link 1 = C:\G09W\l1.exe PID= 5892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\Hexatrienea nti_321G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.27404 0.30069 -9.62914 C 1.22887 1.45935 -8.6157 C 0.90786 0.90441 -7.21549 C 0.86269 2.06307 -6.20205 C 2.08148 0.38095 -10.71458 C 1.20202 1.84525 -4.90823 H 0.66791 -0.56772 -9.47628 H 2.17835 1.95226 -8.59494 H 0.47105 2.15707 -8.90519 H -0.04162 0.4115 -7.23625 H 1.66568 0.20669 -6.92601 H 0.56339 3.04009 -6.51945 H 2.11286 -0.4241 -11.41872 H 2.68761 1.24936 -10.86744 H 1.17064 2.65029 -4.20409 H 1.50132 0.86822 -4.59083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,5) 1.3552 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,10) 1.07 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,6) 1.3552 estimate D2E/DX2 ! ! R11 R(4,12) 1.07 estimate D2E/DX2 ! ! R12 R(5,13) 1.07 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,4,12) 120.0 estimate D2E/DX2 ! ! A19 A(1,5,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(4,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(4,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -150.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -30.0 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 90.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 30.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 150.0 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,5,13) -180.0 estimate D2E/DX2 ! ! D8 D(2,1,5,14) -0.0001 estimate D2E/DX2 ! ! D9 D(7,1,5,13) 0.0 estimate D2E/DX2 ! ! D10 D(7,1,5,14) 179.9999 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 60.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 60.0 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -60.0 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -60.0 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 60.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -150.0 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 30.0 estimate D2E/DX2 ! ! D22 D(10,3,4,6) 90.0 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -90.0 estimate D2E/DX2 ! ! D24 D(11,3,4,6) -30.0 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 150.0 estimate D2E/DX2 ! ! D26 D(3,4,6,15) 179.9999 estimate D2E/DX2 ! ! D27 D(3,4,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(12,4,6,15) -0.0001 estimate D2E/DX2 ! ! D29 D(12,4,6,16) -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 1.274039 0.300690 -9.629143 2 6 0 1.228873 1.459352 -8.615703 3 6 0 0.907858 0.904407 -7.215494 4 6 0 0.862692 2.063068 -6.202053 5 6 0 2.081479 0.380945 -10.714578 6 6 0 1.202020 1.845246 -4.908230 7 1 0 0.667906 -0.567720 -9.476281 8 1 0 2.178353 1.952259 -8.594943 9 1 0 0.471055 2.157069 -8.905190 10 1 0 -0.041622 0.411499 -7.236253 11 1 0 1.665677 0.206690 -6.926006 12 1 0 0.563394 3.040095 -6.519448 13 1 0 2.112860 -0.424099 -11.418722 14 1 0 2.687611 1.249356 -10.867441 15 1 0 1.170640 2.650291 -4.204087 16 1 0 1.501319 0.868219 -4.590835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 1.355200 2.509019 3.727598 4.967682 0.000000 6 C 4.967682 3.727598 2.509019 1.355200 6.052379 7 H 1.070000 2.272510 2.708485 4.204707 2.105120 8 H 2.148263 1.070000 2.148263 2.732978 2.640315 9 H 2.148263 1.070000 2.148263 2.732978 3.003658 10 H 2.732978 2.148263 1.070000 2.148263 4.075197 11 H 2.732978 2.148263 1.070000 2.148263 3.815302 12 H 4.204707 2.708485 2.272510 1.070000 5.193724 13 H 2.105120 3.490808 4.569911 5.912915 1.070000 14 H 2.105120 2.691159 4.077159 5.075264 1.070000 15 H 5.912914 4.569910 3.490808 2.105120 6.954571 16 H 5.075263 4.077159 2.691159 2.105120 6.170434 6 7 8 9 10 6 C 0.000000 7 H 5.193724 0.000000 8 H 3.815302 3.067328 0.000000 9 H 4.075197 2.790944 1.747303 0.000000 10 H 3.003658 2.545589 3.024610 2.468846 0.000000 11 H 2.640315 2.845902 2.468846 3.024610 1.747303 12 H 2.105120 4.665845 2.845902 2.545589 2.790944 13 H 6.954571 2.425200 3.691219 3.959267 4.778395 14 H 6.170434 3.052261 2.432624 3.096367 4.619116 15 H 1.070000 6.197126 4.558767 4.778395 3.959267 16 H 1.070000 5.159853 4.203142 4.619116 3.096368 11 12 13 14 15 11 H 0.000000 12 H 3.067328 0.000000 13 H 4.558768 6.197126 0.000000 14 H 4.203143 5.159853 1.853294 0.000000 15 H 3.691218 2.425200 7.898773 6.975966 0.000000 16 H 2.432624 3.052261 6.975967 6.399089 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903335 -0.363799 0.204111 2 6 0 -0.609191 0.470942 0.204111 3 6 0 0.609191 -0.470942 0.204111 4 6 0 1.903335 0.363798 0.204111 5 6 0 -3.023687 0.123051 -0.382708 6 6 0 3.023687 -0.123051 -0.382708 7 1 0 -1.917937 -1.328173 0.667434 8 1 0 -0.582871 1.088146 -0.669540 9 1 0 -0.582871 1.088146 1.077762 10 1 0 0.582871 -1.088146 1.077762 11 1 0 0.582871 -1.088146 -0.669541 12 1 0 1.917937 1.328173 0.667435 13 1 0 -3.922865 -0.456931 -0.382708 14 1 0 -3.009085 1.087426 -0.846031 15 1 0 3.922864 0.456932 -0.382709 16 1 0 3.009084 -1.087425 -0.846032 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999501 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228521989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680423479 A.U. after 11 cycles Convg = 0.7195D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279350 0.277474 -0.079922 0.004623 0.540279 -0.000070 2 C 0.277474 5.451894 0.235495 -0.079922 -0.085221 0.002988 3 C -0.079922 0.235495 5.451894 0.277474 0.002988 -0.085221 4 C 0.004623 -0.079922 0.277474 5.279350 -0.000070 0.540279 5 C 0.540279 -0.085221 0.002988 -0.000070 5.213507 0.000000 6 C -0.000070 0.002988 -0.085221 0.540279 0.000000 5.213507 7 H 0.398170 -0.032732 -0.002079 0.000011 -0.038747 -0.000001 8 H -0.044267 0.390349 -0.043420 0.000213 -0.000123 0.000156 9 H -0.046700 0.385055 -0.047788 -0.000954 -0.001315 0.000064 10 H -0.000954 -0.047788 0.385055 -0.046700 0.000064 -0.001315 11 H 0.000213 -0.043420 0.390349 -0.044267 0.000156 -0.000123 12 H 0.000011 -0.002079 -0.032732 0.398170 -0.000001 -0.038747 13 H -0.051098 0.002660 -0.000073 0.000000 0.393695 0.000000 14 H -0.054058 -0.001515 0.000022 0.000000 0.400240 0.000000 15 H 0.000000 -0.000073 0.002660 -0.051098 0.000000 0.393695 16 H 0.000000 0.000022 -0.001515 -0.054058 0.000000 0.400240 7 8 9 10 11 12 1 C 0.398170 -0.044267 -0.046700 -0.000954 0.000213 0.000011 2 C -0.032732 0.390349 0.385055 -0.047788 -0.043420 -0.002079 3 C -0.002079 -0.043420 -0.047788 0.385055 0.390349 -0.032732 4 C 0.000011 0.000213 -0.000954 -0.046700 -0.044267 0.398170 5 C -0.038747 -0.000123 -0.001315 0.000064 0.000156 -0.000001 6 C -0.000001 0.000156 0.000064 -0.001315 -0.000123 -0.038747 7 H 0.446715 0.001708 0.001077 0.001798 0.000480 0.000002 8 H 0.001708 0.482023 -0.022764 0.003161 -0.001327 0.000480 9 H 0.001077 -0.022764 0.500974 -0.001736 0.003161 0.001798 10 H 0.001798 0.003161 -0.001736 0.500974 -0.022764 0.001077 11 H 0.000480 -0.001327 0.003161 -0.022764 0.482023 0.001708 12 H 0.000002 0.000480 0.001798 0.001077 0.001708 0.446715 13 H -0.001298 0.000062 -0.000060 0.000001 -0.000003 0.000000 14 H 0.001977 0.001594 0.000265 0.000001 0.000007 0.000000 15 H 0.000000 -0.000003 0.000001 -0.000060 0.000062 -0.001298 16 H 0.000000 0.000007 0.000001 0.000265 0.001594 0.001977 13 14 15 16 1 C -0.051098 -0.054058 0.000000 0.000000 2 C 0.002660 -0.001515 -0.000073 0.000022 3 C -0.000073 0.000022 0.002660 -0.001515 4 C 0.000000 0.000000 -0.051098 -0.054058 5 C 0.393695 0.400240 0.000000 0.000000 6 C 0.000000 0.000000 0.393695 0.400240 7 H -0.001298 0.001977 0.000000 0.000000 8 H 0.000062 0.001594 -0.000003 0.000007 9 H -0.000060 0.000265 0.000001 0.000001 10 H 0.000001 0.000001 -0.000060 0.000265 11 H -0.000003 0.000007 0.000062 0.001594 12 H 0.000000 0.000000 -0.001298 0.001977 13 H 0.465166 -0.018942 0.000000 0.000000 14 H -0.018942 0.462601 0.000000 0.000000 15 H 0.000000 0.000000 0.465166 -0.018942 16 H 0.000000 0.000000 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.223050 2 C -0.453186 3 C -0.453186 4 C -0.223050 5 C -0.425453 6 C -0.425453 7 H 0.222919 8 H 0.232151 9 H 0.228921 10 H 0.228921 11 H 0.232151 12 H 0.222919 13 H 0.209889 14 H 0.207809 15 H 0.209889 16 H 0.207809 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000132 2 C 0.007886 3 C 0.007886 4 C -0.000132 5 C -0.007755 6 C -0.007755 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4796 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1748 XXXZ= -0.0002 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463 N-N= 2.110228521989D+02 E-N=-9.601092192806D+02 KE= 2.311245366428D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039415018 0.025605101 -0.038849048 2 6 -0.006803276 -0.036437244 -0.003397676 3 6 0.000980047 0.037135797 0.002339515 4 6 0.016501459 -0.032312921 0.049010101 5 6 -0.034129594 -0.011084649 0.040938455 6 6 -0.014295358 0.016893881 -0.049738273 7 1 -0.003866064 -0.000319316 0.003226301 8 1 0.007173997 0.005537609 -0.001407426 9 1 -0.007538724 0.007973314 -0.002536866 10 1 -0.009562870 -0.005921799 -0.000570809 11 1 0.004767710 -0.006970149 0.003577449 12 1 -0.002323432 0.001061817 -0.004351048 13 1 0.003407528 0.001256787 -0.004550265 14 1 0.003320767 -0.000438285 -0.004034117 15 1 0.001232135 -0.001813419 0.005393435 16 1 0.001720660 -0.000166523 0.004950272 ------------------------------------------------------------------- Cartesian Forces: Max 0.049738273 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847567 RMS 0.009129283 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241062D-02 EMin= 2.36824120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859797 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R2 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R3 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R4 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R11 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A2 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A3 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A4 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A9 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A10 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A12 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A13 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A14 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A15 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A16 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A17 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D2 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D3 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D4 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D5 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D6 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D7 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D8 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D9 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D10 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D11 -3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D14 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D15 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D16 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D17 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D18 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D19 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D20 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D21 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D22 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D23 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D24 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D25 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D26 3.14159 0.00038 0.00000 0.00980 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01345 0.01347 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.133431 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290366 0.340728 -9.670318 2 6 0 1.228626 1.449632 -8.626275 3 6 0 0.906192 0.914357 -7.205269 4 6 0 0.854083 2.022105 -6.159476 5 6 0 2.084799 0.364537 -10.717085 6 6 0 1.207930 1.860547 -4.904046 7 1 0 0.635522 -0.497910 -9.524419 8 1 0 2.183976 1.957478 -8.605701 9 1 0 0.465311 2.165223 -8.914744 10 1 0 -0.052028 0.405282 -7.229633 11 1 0 1.665863 0.200774 -6.914193 12 1 0 0.501249 2.981625 -6.488488 13 1 0 2.088928 -0.434997 -11.432567 14 1 0 2.754841 1.186071 -10.881937 15 1 0 1.146567 2.666947 -4.198964 16 1 0 1.571927 0.914968 -4.551290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524304 0.000000 3 C 2.559903 1.552335 0.000000 4 C 3.917062 2.559903 1.524304 0.000000 5 C 1.314311 2.506381 3.744899 5.003397 0.000000 6 C 5.003397 3.744899 2.506381 1.314311 6.066165 7 H 1.073974 2.225163 2.728775 4.209641 2.065592 8 H 2.132095 1.082139 2.163804 2.785105 2.646741 9 H 2.140185 1.085328 2.163643 2.786239 3.018881 10 H 2.786239 2.163643 1.085328 2.140185 4.090233 11 H 2.785105 2.163804 1.082139 2.132095 3.829401 12 H 4.209641 2.728775 2.225163 1.073974 5.218985 13 H 2.084460 3.488154 4.592349 5.947073 1.072934 14 H 2.080220 2.736203 4.124224 5.158824 1.072870 15 H 5.947073 4.592349 3.488154 2.084460 6.976193 16 H 5.158825 4.124224 2.736203 2.080220 6.211524 6 7 8 9 10 6 C 0.000000 7 H 5.218985 0.000000 8 H 3.829401 3.044779 0.000000 9 H 4.090233 2.737326 1.758544 0.000000 10 H 3.018881 2.560180 3.050015 2.490910 0.000000 11 H 2.646741 2.891892 2.493121 3.050015 1.758544 12 H 2.065592 4.619747 2.891892 2.560180 2.737326 13 H 6.976192 2.399454 3.704611 3.966953 4.791077 14 H 6.211524 3.028227 2.470264 3.173411 4.671988 15 H 1.072934 6.215943 4.582455 4.791077 3.966953 16 H 1.072870 5.254054 4.230801 4.671988 3.173410 11 12 13 14 15 11 H 0.000000 12 H 3.044779 0.000000 13 H 4.582455 6.215943 0.000000 14 H 4.230801 5.254054 1.836980 0.000000 15 H 3.704611 2.399454 7.926860 7.031477 0.000000 16 H 2.470264 3.028227 7.031477 6.445919 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932579 -0.317780 0.201834 2 6 0 -0.623218 0.462639 0.206762 3 6 0 0.623218 -0.462639 0.206762 4 6 0 1.932579 0.317780 0.201834 5 6 0 -3.031428 0.100163 -0.385759 6 6 0 3.031428 -0.100163 -0.385759 7 1 0 -1.936043 -1.259862 0.717479 8 1 0 -0.595454 1.095147 -0.670841 9 1 0 -0.591910 1.095810 1.087700 10 1 0 0.591910 -1.095811 1.087699 11 1 0 0.595454 -1.095147 -0.670841 12 1 0 1.936043 1.259862 0.717479 13 1 0 -3.934433 -0.478553 -0.356471 14 1 0 -3.052853 1.033227 -0.914893 15 1 0 3.934433 0.478552 -0.356471 16 1 0 3.052853 -1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799309 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483127881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles Convg = 0.4364D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265459 0.003797870 0.005333362 2 6 -0.000140578 -0.007111107 0.000323880 3 6 0.001613438 0.006934431 -0.000056254 4 6 0.000739184 -0.003854713 -0.005247263 5 6 -0.000141619 -0.001134216 0.001287894 6 6 0.000577799 0.001081852 -0.001208597 7 1 -0.002815927 -0.000207531 0.001002351 8 1 -0.000126401 0.003177878 0.000178886 9 1 -0.000521972 0.001142565 0.000508911 10 1 -0.000559852 -0.001012779 -0.000705487 11 1 -0.000780816 -0.003069050 -0.000343743 12 1 -0.002165636 0.000805133 -0.001907600 13 1 0.001269508 0.001172276 -0.001336872 14 1 0.001941473 -0.000401192 -0.002602425 15 1 0.000422214 -0.001375202 0.001644271 16 1 0.000954645 0.000053785 0.003128685 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111107 RMS 0.002354372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871725 RMS 0.001852888 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020160D-03 EMin= 2.34630979D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253947 RMS(Int)= 0.00755741 Iteration 2 RMS(Cart)= 0.00997612 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R2 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R3 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R4 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R11 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R12 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R13 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A2 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A3 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A4 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A7 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A8 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A10 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A11 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A13 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A14 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A15 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A16 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A17 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A18 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A19 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A20 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A21 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D2 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D3 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D4 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D5 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D6 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D7 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D8 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D9 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D10 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 D11 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D12 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D13 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D14 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D15 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D16 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D17 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D18 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D19 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D20 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D21 0.57104 0.00076 0.00265 0.15880 0.16140 0.73244 D22 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D23 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D24 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D25 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D26 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D29 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.451161 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251665 0.392409 -9.680225 2 6 0 1.202832 1.471380 -8.619648 3 6 0 0.880051 0.898838 -7.221333 4 6 0 0.803610 1.981121 -6.165774 5 6 0 2.139613 0.332472 -10.648246 6 6 0 1.289011 1.876310 -4.948191 7 1 0 0.478440 -0.355113 -9.618507 8 1 0 2.153752 1.992830 -8.582131 9 1 0 0.438495 2.198927 -8.884706 10 1 0 -0.073714 0.377396 -7.268485 11 1 0 1.638456 0.172336 -6.948236 12 1 0 0.293030 2.882650 -6.460781 13 1 0 2.113470 -0.441174 -11.391590 14 1 0 2.930248 1.055049 -10.740132 15 1 0 1.184521 2.665628 -4.228585 16 1 0 1.810672 0.996309 -4.617837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513732 0.000000 3 C 2.537856 1.545082 0.000000 4 C 3.882798 2.537856 1.513732 0.000000 5 C 1.314956 2.507962 3.694726 4.959385 0.000000 6 C 4.959385 3.694726 2.507962 1.314956 5.966371 7 H 1.077254 2.204210 2.734983 4.181518 2.071866 8 H 2.140307 1.085157 2.161227 2.767996 2.650626 9 H 2.134854 1.088022 2.156852 2.751971 3.080183 10 H 2.751971 2.156853 1.088022 2.134854 4.040249 11 H 2.767996 2.161227 1.085157 2.140307 3.737228 12 H 4.181518 2.734982 2.204210 1.077254 5.239096 13 H 2.089579 3.488665 4.550604 5.906979 1.073207 14 H 2.092878 2.766541 4.075495 5.128836 1.075018 15 H 5.906979 4.550604 3.488665 2.089579 6.896945 16 H 5.128836 4.075495 2.766541 2.092878 6.075748 6 7 8 9 10 6 C 0.000000 7 H 5.239096 0.000000 8 H 3.737228 3.064895 0.000000 9 H 4.040249 2.657665 1.753891 0.000000 10 H 3.080183 2.522707 3.049081 2.488474 0.000000 11 H 2.650626 2.958748 2.499868 3.049081 1.753891 12 H 2.071866 4.526446 2.958748 2.522706 2.657665 13 H 6.896945 2.413411 3.717399 4.007511 4.738547 14 H 6.075748 3.042690 2.477771 3.310574 4.640618 15 H 1.073207 6.218897 4.510590 4.738546 4.007511 16 H 1.075018 5.348635 4.101998 4.640618 3.310574 11 12 13 14 15 11 H 0.000000 12 H 3.064895 0.000000 13 H 4.510591 6.218897 0.000000 14 H 4.101998 5.348634 1.824885 0.000000 15 H 3.717399 2.413411 7.862811 6.931217 0.000000 16 H 2.477771 3.042690 6.931218 6.224099 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923601 -0.262278 0.246885 2 6 0 -0.604803 0.480659 0.232759 3 6 0 0.604803 -0.480660 0.232758 4 6 0 1.923601 0.262277 0.246886 5 6 0 -2.982212 0.076210 -0.455878 6 6 0 2.982212 -0.076210 -0.455878 7 1 0 -1.969623 -1.114794 0.903828 8 1 0 -0.553229 1.120836 -0.641929 9 1 0 -0.544482 1.118778 1.111939 10 1 0 0.544482 -1.118780 1.111937 11 1 0 0.553229 -1.120835 -0.641931 12 1 0 1.969623 1.114793 0.903830 13 1 0 -3.903110 -0.470827 -0.389031 14 1 0 -2.974296 0.915651 -1.127400 15 1 0 3.903110 0.470828 -0.389031 16 1 0 2.974296 -0.915649 -1.127402 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937512 1.3154422 1.3105110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453772380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles Convg = 0.3979D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001814149 0.001565489 0.001469530 2 6 0.001913851 -0.000367048 -0.000942002 3 6 0.001497782 -0.000042226 0.001561972 4 6 -0.001498556 -0.001168070 -0.002071531 5 6 0.001651114 -0.000616134 -0.000462206 6 6 0.001482452 0.000240266 0.001031599 7 1 -0.000481603 0.000592823 -0.000648966 8 1 -0.000912017 0.000478752 -0.000477620 9 1 -0.000122670 -0.000439366 0.000235550 10 1 0.000070811 0.000445580 -0.000244982 11 1 -0.001104844 -0.000236807 0.000111121 12 1 -0.000799001 -0.000439213 0.000416272 13 1 0.000306862 -0.000291645 0.000098337 14 1 -0.000308687 -0.000125906 -0.000027079 15 1 0.000379980 0.000209235 0.000026490 16 1 -0.000261327 0.000194269 -0.000076487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071531 RMS 0.000884208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001448632 RMS 0.000506106 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698597D-03 EMin= 1.28323423D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709827 RMS(Int)= 0.03593918 Iteration 2 RMS(Cart)= 0.06572700 RMS(Int)= 0.00202379 Iteration 3 RMS(Cart)= 0.00318543 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R2 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R3 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R4 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R11 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R12 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R13 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A2 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A3 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A4 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A7 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A10 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A13 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A14 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A15 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A16 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A17 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A18 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A19 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A20 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A21 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D2 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D3 1.74984 0.00080 0.12740 0.16293 0.29035 2.04018 D4 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D5 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D6 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D7 -3.11234 -0.00051 0.01611 -0.04587 -0.02976 3.14108 D8 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D9 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D10 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D11 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D12 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D13 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D14 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D15 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D16 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D17 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D18 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D19 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D20 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D21 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D22 1.74984 0.00080 0.12741 0.16293 0.29034 2.04018 D23 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D24 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D25 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D26 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.682487 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190911 0.495377 -9.720228 2 6 0 1.146732 1.515367 -8.613496 3 6 0 0.821088 0.868655 -7.248395 4 6 0 0.710890 1.896565 -6.153660 5 6 0 2.220240 0.272855 -10.510116 6 6 0 1.423925 1.910071 -5.047153 7 1 0 0.290482 -0.086219 -9.839212 8 1 0 2.092311 2.043969 -8.545258 9 1 0 0.382224 2.256296 -8.842330 10 1 0 -0.123328 0.332731 -7.330103 11 1 0 1.583657 0.135142 -7.006232 12 1 0 -0.016086 2.673385 -6.330404 13 1 0 2.193820 -0.470488 -11.284419 14 1 0 3.143961 0.815522 -10.417566 15 1 0 1.301497 2.671269 -4.299898 16 1 0 2.171828 1.166873 -4.835939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505718 0.000000 3 C 2.527066 1.545245 0.000000 4 C 3.861885 2.527066 1.505718 0.000000 5 C 1.316418 2.508669 3.598809 4.888075 0.000000 6 C 4.888075 3.598810 2.508669 1.316418 5.758347 7 H 1.078510 2.191032 2.811701 4.206123 2.074370 8 H 2.142711 1.085447 2.163151 2.765826 2.648372 9 H 2.127326 1.088951 2.158420 2.732467 3.177082 10 H 2.732467 2.158420 1.088951 2.127326 3.950744 11 H 2.765826 2.163151 1.085447 2.142711 3.563903 12 H 4.206123 2.811701 2.191032 1.078510 5.313539 13 H 2.094138 3.489103 4.468466 5.841807 1.073686 14 H 2.098375 2.780895 3.929657 5.026866 1.075320 15 H 5.841807 4.468466 3.489103 2.094138 6.720364 16 H 5.026866 3.929658 2.780895 2.098375 5.744380 6 7 8 9 10 6 C 0.000000 7 H 5.313538 0.000000 8 H 3.563904 3.075484 0.000000 9 H 3.950744 2.547463 1.748637 0.000000 10 H 3.177082 2.577282 3.051883 2.498502 0.000000 11 H 2.648372 3.122031 2.504186 3.051883 1.748637 12 H 2.074370 4.474498 3.122032 2.577282 2.547462 13 H 6.720363 2.420534 3.719650 4.084242 4.653058 14 H 5.744380 3.047945 2.473982 3.490615 4.521138 15 H 1.073686 6.269760 4.363711 4.653058 4.084242 16 H 1.075320 5.490213 3.812436 4.521138 3.490615 11 12 13 14 15 11 H 0.000000 12 H 3.075484 0.000000 13 H 4.363711 6.269760 0.000000 14 H 3.812436 5.490214 1.818797 0.000000 15 H 3.719650 2.420534 7.710409 6.653145 0.000000 16 H 2.473982 3.047945 6.653144 5.676535 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925567 -0.319525 -0.143979 2 6 0 -0.573476 -0.285743 0.517756 3 6 0 0.573476 -0.285742 -0.517756 4 6 0 1.925567 -0.319525 0.143979 5 6 0 -2.879056 0.572069 0.025945 6 6 0 2.879057 0.572069 -0.025945 7 1 0 -2.085300 -1.152294 -0.810437 8 1 0 -0.483463 0.588343 1.154990 9 1 0 -0.468412 -1.160227 1.158110 10 1 0 0.468412 -1.160225 -1.158111 11 1 0 0.483463 0.588344 -1.154989 12 1 0 2.085300 -1.152294 0.810435 13 1 0 -3.825883 0.495903 -0.474574 14 1 0 -2.758927 1.427466 0.666398 15 1 0 3.825883 0.495902 0.474574 16 1 0 2.758927 1.427466 -0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129464 1.3832624 1.3538269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139739887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692267178 A.U. after 13 cycles Convg = 0.7715D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629244 -0.002170483 -0.001131008 2 6 0.001462229 0.004736311 -0.001424918 3 6 -0.000249431 -0.004881767 0.001645267 4 6 -0.000467607 0.002302020 0.000931749 5 6 0.001464130 -0.000776638 0.000367783 6 6 0.001637012 0.000404555 0.000195787 7 1 0.000711163 0.000633463 -0.001055140 8 1 -0.000394661 -0.001197445 -0.000087004 9 1 0.000025238 -0.000830646 0.000660483 10 1 0.000442395 0.000774559 -0.000575492 11 1 -0.000114830 0.001258560 -0.000005586 12 1 0.000135592 -0.000735027 0.001208989 13 1 -0.000973616 -0.000183940 0.000362016 14 1 -0.001206443 0.000978438 0.000567973 15 1 -0.000717702 0.000386852 -0.000669372 16 1 -0.001124224 -0.000698812 -0.000991527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004881767 RMS 0.001361090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131318 RMS 0.000775748 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04502598D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733722 RMS(Int)= 0.00574845 Iteration 2 RMS(Cart)= 0.00786849 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R2 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R3 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R4 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R11 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R12 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R13 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A2 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A3 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A4 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A7 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A10 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A13 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A14 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A15 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A16 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A17 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A18 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A19 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A20 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A21 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D2 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D3 2.04018 0.00046 0.08178 0.05811 0.13988 2.18007 D4 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D5 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D6 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D7 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D8 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D9 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D10 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D11 -3.09325 -0.00043 0.00794 0.00731 0.01528 -3.07797 D12 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D13 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D14 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D15 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D16 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D17 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D18 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D19 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D20 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D21 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D22 2.04018 0.00046 0.08178 0.05811 0.13989 2.18007 D23 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D24 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D25 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01739 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.323593 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170342 0.542117 -9.739119 2 6 0 1.129995 1.537925 -8.608398 3 6 0 0.802468 0.850338 -7.259918 4 6 0 0.674922 1.856606 -6.145042 5 6 0 2.243280 0.232384 -10.434653 6 6 0 1.480333 1.941011 -5.108179 7 1 0 0.230547 0.067423 -9.969077 8 1 0 2.080182 2.052953 -8.522775 9 1 0 0.369460 2.288713 -8.812448 10 1 0 -0.131993 0.302885 -7.363879 11 1 0 1.578370 0.128247 -7.031879 12 1 0 -0.150850 2.543100 -6.235918 13 1 0 2.213885 -0.482439 -11.235044 14 1 0 3.196395 0.692115 -10.246328 15 1 0 1.339616 2.676241 -4.338700 16 1 0 2.307201 1.267752 -4.973050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507246 0.000000 3 C 2.525226 1.548692 0.000000 4 C 3.858848 2.525227 1.507246 0.000000 5 C 1.315636 2.505803 3.540727 4.847536 0.000000 6 C 4.847536 3.540727 2.505803 1.315636 5.645602 7 H 1.077696 2.196094 2.877428 4.245219 2.072454 8 H 2.142411 1.084177 2.161861 2.768921 2.645061 9 H 2.133243 1.087995 2.160270 2.719389 3.220441 10 H 2.719388 2.160270 1.087995 2.133243 3.882853 11 H 2.768920 2.161861 1.084177 2.142411 3.468691 12 H 4.245220 2.877429 2.196094 1.077696 5.357297 13 H 2.092006 3.486539 4.423801 5.809273 1.073527 14 H 2.093956 2.769155 3.830740 4.953223 1.074824 15 H 5.809273 4.423802 3.486539 2.092006 6.629456 16 H 4.953222 3.830739 2.769155 2.093956 5.559243 6 7 8 9 10 6 C 0.000000 7 H 5.357297 0.000000 8 H 3.468692 3.074942 0.000000 9 H 3.882853 2.508230 1.751018 0.000000 10 H 3.220441 2.640821 3.049508 2.508649 0.000000 11 H 2.645061 3.232252 2.485776 3.049508 1.751018 12 H 2.072454 4.495655 3.232253 2.640821 2.508229 13 H 6.629456 2.416330 3.715170 4.117057 4.594104 14 H 5.559244 3.043577 2.463422 3.549183 4.420202 15 H 1.073527 6.303737 4.294579 4.594104 4.117057 16 H 1.074824 5.541982 3.642613 4.420201 3.549184 11 12 13 14 15 11 H 0.000000 12 H 3.074942 0.000000 13 H 4.294579 6.303738 0.000000 14 H 3.642614 5.541983 1.822762 0.000000 15 H 3.715170 2.416330 7.635519 6.502650 0.000000 16 H 2.463422 3.043577 6.502649 5.378614 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927620 -0.347072 -0.083407 2 6 0 -0.555722 -0.302451 0.539245 3 6 0 0.555722 -0.302451 -0.539244 4 6 0 1.927620 -0.347072 0.083407 5 6 0 -2.822790 0.614109 -0.007904 6 6 0 2.822790 0.614109 0.007903 7 1 0 -2.159731 -1.250540 -0.623129 8 1 0 -0.449211 0.580816 1.158870 9 1 0 -0.420034 -1.169807 1.181906 10 1 0 0.420034 -1.169808 -1.181905 11 1 0 0.449210 0.580816 -1.158870 12 1 0 2.159731 -1.250540 0.623129 13 1 0 -3.789021 0.527059 -0.467557 14 1 0 -2.636287 1.524954 0.531379 15 1 0 3.789021 0.527060 0.467557 16 1 0 2.636286 1.524955 -0.531378 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002125 1.4220086 1.3773747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721902198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692525851 A.U. after 12 cycles Convg = 0.3324D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001492045 0.000471570 -0.001545976 2 6 0.000552815 0.001803172 -0.000697473 3 6 -0.000152348 -0.001851251 0.000770301 4 6 -0.002001340 -0.000052436 0.000911079 5 6 0.000814331 0.000558816 -0.001091592 6 6 0.000233963 -0.000684443 0.001282007 7 1 0.000600967 -0.000487059 0.000398784 8 1 -0.000052501 -0.000544582 0.000050006 9 1 0.000338716 -0.000609014 0.000039120 10 1 0.000461131 0.000513039 0.000106206 11 1 0.000094349 0.000539572 -0.000042395 12 1 0.000796452 0.000319386 -0.000144810 13 1 -0.000160478 -0.000513062 0.000542533 14 1 -0.000219501 -0.000077786 0.000598228 15 1 0.000159788 0.000513106 -0.000542630 16 1 0.000025702 0.000100971 -0.000633388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001340 RMS 0.000752512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001833926 RMS 0.000448555 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 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23007857D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280120 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R2 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R3 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R4 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R11 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R12 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R13 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A2 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A3 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A4 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A7 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A10 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A13 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A14 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A15 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A16 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A17 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A18 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A19 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A20 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A21 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D2 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D3 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D4 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D5 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D6 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D7 -3.13614 -0.00088 -0.00211 -0.02737 -0.02946 3.11758 D8 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D9 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D10 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D11 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D12 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D13 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D14 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D15 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D16 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D17 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D18 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D19 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D20 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D21 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D22 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D23 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D24 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D25 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D26 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02107 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.043457 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166216 0.549080 -9.744489 2 6 0 1.122262 1.542577 -8.609391 3 6 0 0.794026 0.847627 -7.261864 4 6 0 0.667711 1.851004 -6.141732 5 6 0 2.246750 0.239169 -10.429002 6 6 0 1.483896 1.933382 -5.112551 7 1 0 0.233743 0.058817 -9.969023 8 1 0 2.073000 2.054829 -8.519606 9 1 0 0.361562 2.292536 -8.810493 10 1 0 -0.139373 0.300894 -7.368610 11 1 0 1.572508 0.127936 -7.037419 12 1 0 -0.145952 2.550735 -6.234502 13 1 0 2.229146 -0.491708 -11.214885 14 1 0 3.195974 0.702260 -10.230254 15 1 0 1.362612 2.680919 -4.351906 16 1 0 2.310071 1.257312 -4.988678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509111 0.000000 3 C 2.528059 1.551298 0.000000 4 C 3.863078 2.528060 1.509111 0.000000 5 C 1.316114 2.504861 3.537145 4.844797 0.000000 6 C 4.844797 3.537145 2.504861 1.316114 5.631781 7 H 1.077163 2.199911 2.874865 4.248343 2.072753 8 H 2.142399 1.083681 2.162181 2.769597 2.640569 9 H 2.135289 1.086989 2.161721 2.722309 3.223325 10 H 2.722308 2.161721 1.086989 2.135288 3.881159 11 H 2.769597 2.162181 1.083681 2.142399 3.459742 12 H 4.248343 2.874865 2.199911 1.077163 5.353708 13 H 2.091679 3.485987 4.413589 5.802005 1.073360 14 H 2.092689 2.762899 3.821234 4.942442 1.074700 15 H 5.802005 4.413589 3.485987 2.091679 6.608702 16 H 4.942442 3.821234 2.762898 2.092689 5.535138 6 7 8 9 10 6 C 0.000000 7 H 5.353708 0.000000 8 H 3.459742 3.076969 0.000000 9 H 3.881159 2.519530 1.752181 0.000000 10 H 3.223325 2.638174 3.048881 2.509303 0.000000 11 H 2.640569 3.223565 2.481993 3.048881 1.752181 12 H 2.072753 4.505604 3.223565 2.638175 2.519530 13 H 6.608701 2.415964 3.711301 4.125650 4.586058 14 H 5.535138 3.042544 2.452922 3.546631 4.413008 15 H 1.073360 6.300933 4.273917 4.586059 4.125650 16 H 1.074700 5.527328 3.627629 4.413009 3.546631 11 12 13 14 15 11 H 0.000000 12 H 3.076968 0.000000 13 H 4.273916 6.300933 0.000000 14 H 3.627628 5.527329 1.824778 0.000000 15 H 3.711301 2.415964 7.610317 6.467710 0.000000 16 H 2.452922 3.042544 6.467710 5.344813 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929942 -0.350595 -0.078521 2 6 0 -0.554924 -0.308450 0.541932 3 6 0 0.554924 -0.308449 -0.541932 4 6 0 1.929942 -0.350595 0.078521 5 6 0 -2.815884 0.619986 -0.006152 6 6 0 2.815884 0.619986 0.006152 7 1 0 -2.161870 -1.244120 -0.633590 8 1 0 -0.446193 0.576418 1.158009 9 1 0 -0.417514 -1.175348 1.183145 10 1 0 0.417514 -1.175346 -1.183146 11 1 0 0.446193 0.576420 -1.158008 12 1 0 2.161870 -1.244121 0.633589 13 1 0 -3.774207 0.548915 -0.484343 14 1 0 -2.618706 1.528485 0.533043 15 1 0 3.774208 0.548915 0.484343 16 1 0 2.618706 1.528486 -0.533041 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517443 1.4261406 1.3802678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581619971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692591465 A.U. after 10 cycles Convg = 0.2732D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165974 -0.000500981 0.000563694 2 6 -0.000102352 0.000722104 -0.000706803 3 6 -0.000503749 -0.000649401 0.000596665 4 6 0.000461295 0.000425723 -0.000449703 5 6 0.000136232 -0.000171672 0.000182230 6 6 0.000226442 0.000128149 -0.000116306 7 1 0.000022085 0.000231986 -0.000094674 8 1 0.000006692 -0.000087386 -0.000071201 9 1 0.000071760 -0.000015131 0.000016625 10 1 0.000074502 -0.000002415 0.000009952 11 1 0.000001399 0.000086416 0.000072673 12 1 -0.000065900 -0.000226718 0.000086705 13 1 -0.000047595 0.000161504 -0.000187000 14 1 -0.000129477 0.000113132 -0.000082086 15 1 -0.000145160 -0.000138370 0.000151961 16 1 -0.000172149 -0.000076940 0.000027269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722104 RMS 0.000280645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000558680 RMS 0.000130257 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20985341D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10376 0.08198 Iteration 1 RMS(Cart)= 0.01599682 RMS(Int)= 0.00012560 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R2 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R3 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R4 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R11 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R12 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R13 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A2 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A3 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A4 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A7 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A10 1.94401 -0.00020 0.00046 -0.00047 -0.00002 1.94399 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A13 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A14 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A15 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A16 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A17 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A18 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A19 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A20 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A21 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D2 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D3 2.19057 -0.00013 -0.02284 -0.00050 -0.02334 2.16723 D4 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D5 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D6 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D7 3.11758 0.00033 0.00839 0.00071 0.00911 3.12669 D8 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D9 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D10 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D11 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D12 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D13 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D14 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D15 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D16 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D17 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D18 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D19 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D20 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D21 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D22 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D23 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D24 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D25 -3.04403 0.00007 -0.01450 0.00073 -0.01377 -3.05780 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.047101 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169583 0.537499 -9.740285 2 6 0 1.121626 1.538667 -8.612105 3 6 0 0.793401 0.851688 -7.259379 4 6 0 0.674885 1.861320 -6.144021 5 6 0 2.246922 0.243651 -10.436997 6 6 0 1.480252 1.929317 -5.105188 7 1 0 0.241953 0.033893 -9.954256 8 1 0 2.071604 2.052791 -8.525686 9 1 0 0.359966 2.285717 -8.819527 10 1 0 -0.142397 0.308267 -7.360416 11 1 0 1.569596 0.130491 -7.032122 12 1 0 -0.127652 2.572479 -6.244452 13 1 0 2.231564 -0.487480 -11.222728 14 1 0 3.189823 0.724631 -10.251713 15 1 0 1.361122 2.676581 -4.343895 16 1 0 2.291907 1.237858 -4.971638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509114 0.000000 3 C 2.528858 1.552270 0.000000 4 C 3.863980 2.528858 1.509114 0.000000 5 C 1.316212 2.504713 3.546786 4.849515 0.000000 6 C 4.849515 3.546786 2.504713 1.316212 5.644239 7 H 1.076987 2.199896 2.869712 4.247919 2.072905 8 H 2.141261 1.083627 2.163327 2.767637 2.637581 9 H 2.135308 1.086845 2.162953 2.727199 3.216651 10 H 2.727199 2.162953 1.086845 2.135308 3.895943 11 H 2.767637 2.163327 1.083627 2.141261 3.473435 12 H 4.247919 2.869712 2.199896 1.076987 5.351587 13 H 2.091895 3.486056 4.423779 5.808044 1.073389 14 H 2.092354 2.761957 3.835758 4.948748 1.074585 15 H 5.808045 4.423780 3.486056 2.091895 6.620399 16 H 4.948748 3.835759 2.761957 2.092354 5.555233 6 7 8 9 10 6 C 0.000000 7 H 5.351587 0.000000 8 H 3.473435 3.076424 0.000000 9 H 3.895943 2.524332 1.752227 0.000000 10 H 3.216651 2.636478 3.050085 2.508322 0.000000 11 H 2.637581 3.211049 2.485555 3.050085 1.752227 12 H 2.072905 4.510397 3.211049 2.636478 2.524332 13 H 6.620399 2.416485 3.708450 4.119330 4.602865 14 H 5.555233 3.042291 2.448181 3.535001 4.431326 15 H 1.073389 6.301785 4.287339 4.602865 4.119330 16 H 1.074585 5.520718 3.652931 4.431326 3.535001 11 12 13 14 15 11 H 0.000000 12 H 3.076424 0.000000 13 H 4.287339 6.301785 0.000000 14 H 3.652931 5.520718 1.824923 0.000000 15 H 3.708450 2.416485 7.621503 6.485104 0.000000 16 H 2.448181 3.042291 6.485104 5.380413 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929851 -0.345847 -0.090893 2 6 0 -0.558791 -0.309741 0.538645 3 6 0 0.558791 -0.309741 -0.538645 4 6 0 1.929851 -0.345847 0.090893 5 6 0 -2.822120 0.617563 -0.000835 6 6 0 2.822120 0.617563 0.000835 7 1 0 -2.156211 -1.231201 -0.660815 8 1 0 -0.452832 0.573568 1.157342 9 1 0 -0.428354 -1.178358 1.178742 10 1 0 0.428354 -1.178357 -1.178742 11 1 0 0.452832 0.573569 -1.157341 12 1 0 2.156211 -1.231201 0.660814 13 1 0 -3.780484 0.548743 -0.479336 14 1 0 -2.631687 1.515397 0.558061 15 1 0 3.780485 0.548743 0.479336 16 1 0 2.631688 1.515397 -0.558060 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161109 1.4212904 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745546404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138616 0.000063778 0.000025370 2 6 0.000069080 -0.000095543 -0.000193042 3 6 0.000017731 0.000085128 0.000208812 4 6 0.000120256 -0.000094836 0.000021681 5 6 -0.000118198 -0.000003866 0.000083331 6 6 -0.000077722 0.000027344 -0.000118916 7 1 -0.000036724 0.000003244 0.000005296 8 1 0.000001323 -0.000005804 0.000052585 9 1 -0.000066397 -0.000008370 0.000045189 10 1 -0.000042786 0.000021473 -0.000065027 11 1 0.000020778 0.000003151 -0.000048569 12 1 -0.000032299 0.000005043 -0.000017845 13 1 0.000004562 0.000013858 -0.000007215 14 1 0.000002236 -0.000007439 -0.000007724 15 1 -0.000001523 -0.000014215 0.000007760 16 1 0.000001069 0.000007055 0.000008313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208812 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127961 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42037701D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331427 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R2 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R3 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R4 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R11 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R12 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R13 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A2 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A3 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A4 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A7 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A10 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A13 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A14 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A15 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A16 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A17 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A18 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A19 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A20 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A21 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D2 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D3 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D4 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D5 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D6 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D7 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D8 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D9 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D10 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D11 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D12 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D13 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D14 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D15 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D16 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D17 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D18 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D19 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D20 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D21 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D22 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D23 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D24 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D25 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00029 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010792 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169037 0.539527 -9.740748 2 6 0 1.122681 1.539274 -8.611558 3 6 0 0.794411 0.850833 -7.259551 4 6 0 0.673763 1.859492 -6.143861 5 6 0 2.246336 0.242345 -10.435886 6 6 0 1.480403 1.930675 -5.106378 7 1 0 0.239846 0.039604 -9.956755 8 1 0 2.073033 2.052609 -8.524537 9 1 0 0.361195 2.287008 -8.817348 10 1 0 -0.140820 0.306639 -7.362085 11 1 0 1.571335 0.130292 -7.032695 12 1 0 -0.131744 2.567512 -6.243079 13 1 0 2.229543 -0.487745 -11.222554 14 1 0 3.190744 0.719569 -10.248594 15 1 0 1.359405 2.677295 -4.344748 16 1 0 2.294986 1.242440 -4.974030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508878 0.000000 3 C 2.528556 1.552300 0.000000 4 C 3.863315 2.528556 1.508878 0.000000 5 C 1.316095 2.504555 3.545060 4.848673 0.000000 6 C 4.848673 3.545060 2.504555 1.316095 5.642763 7 H 1.077023 2.199537 2.870636 4.247169 2.072842 8 H 2.141446 1.083630 2.163176 2.768189 2.638246 9 H 2.135174 1.086884 2.162639 2.725436 3.217774 10 H 2.725436 2.162639 1.086884 2.135174 3.892416 11 H 2.768189 2.163176 1.083630 2.141446 3.471296 12 H 4.247169 2.870636 2.199537 1.077023 5.351756 13 H 2.091820 3.485864 4.422307 5.807160 1.073388 14 H 2.092276 2.762007 3.833278 4.948075 1.074583 15 H 5.807160 4.422307 3.485864 2.091820 6.619485 16 H 4.948075 3.833278 2.762007 2.092276 5.552876 6 7 8 9 10 6 C 0.000000 7 H 5.351756 0.000000 8 H 3.471296 3.076363 0.000000 9 H 3.892416 2.522658 1.752447 0.000000 10 H 3.217774 2.636006 3.049729 2.508320 0.000000 11 H 2.638246 3.214221 2.484471 3.049729 1.752447 12 H 2.072842 4.507748 3.214221 2.636006 2.522658 13 H 6.619485 2.416451 3.709069 4.120073 4.599227 14 H 5.552876 3.042256 2.449213 3.537185 4.427388 15 H 1.073388 6.301226 4.286039 4.599227 4.120073 16 H 1.074583 5.522497 3.648526 4.427388 3.537185 11 12 13 14 15 11 H 0.000000 12 H 3.076363 0.000000 13 H 4.286039 6.301226 0.000000 14 H 3.648526 5.522496 1.824860 0.000000 15 H 3.709069 2.416451 7.620947 6.483971 0.000000 16 H 2.449213 3.042256 6.483971 5.375575 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929622 -0.346696 -0.088656 2 6 0 -0.558159 -0.308680 0.539322 3 6 0 0.558159 -0.308680 -0.539322 4 6 0 1.929622 -0.346696 0.088656 5 6 0 -2.821381 0.617345 -0.002066 6 6 0 2.821381 0.617345 0.002066 7 1 0 -2.156676 -1.234369 -0.654750 8 1 0 -0.451828 0.575194 1.157152 9 1 0 -0.425907 -1.176917 1.179627 10 1 0 0.425907 -1.176917 -1.179627 11 1 0 0.451828 0.575194 -1.157152 12 1 0 2.156676 -1.234369 0.654750 13 1 0 -3.780194 0.546835 -0.479420 14 1 0 -2.630297 1.517448 0.552937 15 1 0 3.780194 0.546835 0.479420 16 1 0 2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979189992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles Convg = 0.2366D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 0.000015884 0.000025452 2 6 0.000014603 0.000009153 -0.000075761 3 6 -0.000015108 -0.000009097 0.000075673 4 6 0.000005660 -0.000016615 -0.000024338 5 6 0.000008792 -0.000012892 -0.000020620 6 6 0.000003807 0.000011395 0.000022897 7 1 -0.000008669 0.000001911 -0.000001818 8 1 -0.000008646 0.000000885 0.000009468 9 1 -0.000002850 0.000000009 0.000008505 10 1 0.000000358 0.000000290 -0.000008959 11 1 -0.000004782 0.000000725 -0.000011907 12 1 -0.000008957 0.000000198 -0.000001381 13 1 0.000003101 -0.000000845 0.000003711 14 1 0.000004734 0.000001712 -0.000002166 15 1 0.000004296 -0.000000048 -0.000002361 16 1 0.000003156 -0.000002665 0.000003606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075761 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055822 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08671 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37409708D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045906 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R2 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R3 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R4 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R11 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R12 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A2 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A3 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A4 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A7 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A10 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A13 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A14 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A15 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A16 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A17 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A20 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A21 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D2 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D3 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D4 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D5 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D6 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D7 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D8 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D9 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D10 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D11 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D12 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D13 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D14 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D15 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D16 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D17 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D18 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D19 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D20 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D21 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D22 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D23 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D24 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D25 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,7) 1.077 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5523 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0836 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,12) 1.077 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.7526 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.5396 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.6999 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.3737 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.3056 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.6125 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.0027 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.7752 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.6829 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3737 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.7752 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.0027 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.6125 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.3056 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.6829 -DE/DX = 0.0 ! ! A16 A(3,4,6) 124.7526 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.5396 -DE/DX = 0.0 ! ! A18 A(6,4,12) 119.6999 -DE/DX = 0.0 ! ! A19 A(1,5,13) 121.8621 -DE/DX = 0.0 ! ! A20 A(1,5,14) 121.8069 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3308 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -115.1563 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 6.0181 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 124.4214 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 63.8164 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -175.0091 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -56.6059 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) 179.1468 -DE/DX = 0.0 ! ! D8 D(2,1,5,14) -1.0232 -DE/DX = 0.0 ! ! D9 D(7,1,5,13) 0.2138 -DE/DX = 0.0 ! ! D10 D(7,1,5,14) -179.9562 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -176.8993 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -55.9854 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 61.1685 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 61.1685 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) -177.9177 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -60.7638 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -55.9854 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 64.9284 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -177.9177 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -115.1563 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 63.8164 -DE/DX = 0.0 ! ! D22 D(10,3,4,6) 124.4214 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -56.6059 -DE/DX = 0.0 ! ! D24 D(11,3,4,6) 6.0181 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -175.0091 -DE/DX = 0.0 ! ! D26 D(3,4,6,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(3,4,6,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) -179.9561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169037 0.539527 -9.740748 2 6 0 1.122681 1.539274 -8.611558 3 6 0 0.794411 0.850833 -7.259551 4 6 0 0.673763 1.859492 -6.143861 5 6 0 2.246336 0.242345 -10.435886 6 6 0 1.480403 1.930675 -5.106378 7 1 0 0.239846 0.039604 -9.956755 8 1 0 2.073033 2.052609 -8.524537 9 1 0 0.361195 2.287008 -8.817348 10 1 0 -0.140820 0.306639 -7.362085 11 1 0 1.571335 0.130292 -7.032695 12 1 0 -0.131744 2.567512 -6.243079 13 1 0 2.229543 -0.487745 -11.222554 14 1 0 3.190744 0.719569 -10.248594 15 1 0 1.359405 2.677295 -4.344748 16 1 0 2.294986 1.242440 -4.974030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508878 0.000000 3 C 2.528556 1.552300 0.000000 4 C 3.863315 2.528556 1.508878 0.000000 5 C 1.316095 2.504555 3.545060 4.848673 0.000000 6 C 4.848673 3.545060 2.504555 1.316095 5.642763 7 H 1.077023 2.199537 2.870636 4.247169 2.072842 8 H 2.141446 1.083630 2.163176 2.768189 2.638246 9 H 2.135174 1.086884 2.162639 2.725436 3.217774 10 H 2.725436 2.162639 1.086884 2.135174 3.892416 11 H 2.768189 2.163176 1.083630 2.141446 3.471296 12 H 4.247169 2.870636 2.199537 1.077023 5.351756 13 H 2.091820 3.485864 4.422307 5.807160 1.073388 14 H 2.092276 2.762007 3.833278 4.948075 1.074583 15 H 5.807160 4.422307 3.485864 2.091820 6.619485 16 H 4.948075 3.833278 2.762007 2.092276 5.552876 6 7 8 9 10 6 C 0.000000 7 H 5.351756 0.000000 8 H 3.471296 3.076363 0.000000 9 H 3.892416 2.522658 1.752447 0.000000 10 H 3.217774 2.636006 3.049729 2.508320 0.000000 11 H 2.638246 3.214221 2.484471 3.049729 1.752447 12 H 2.072842 4.507748 3.214221 2.636006 2.522658 13 H 6.619485 2.416451 3.709069 4.120073 4.599227 14 H 5.552876 3.042256 2.449213 3.537185 4.427388 15 H 1.073388 6.301226 4.286039 4.599227 4.120073 16 H 1.074583 5.522497 3.648526 4.427388 3.537185 11 12 13 14 15 11 H 0.000000 12 H 3.076363 0.000000 13 H 4.286039 6.301226 0.000000 14 H 3.648526 5.522496 1.824860 0.000000 15 H 3.709069 2.416451 7.620947 6.483971 0.000000 16 H 2.449213 3.042256 6.483971 5.375575 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929622 -0.346696 -0.088656 2 6 0 -0.558159 -0.308680 0.539322 3 6 0 0.558159 -0.308680 -0.539322 4 6 0 1.929622 -0.346696 0.088656 5 6 0 -2.821381 0.617345 -0.002066 6 6 0 2.821381 0.617345 0.002066 7 1 0 -2.156676 -1.234369 -0.654750 8 1 0 -0.451828 0.575194 1.157152 9 1 0 -0.425907 -1.176917 1.179627 10 1 0 0.425907 -1.176917 -1.179627 11 1 0 0.451828 0.575194 -1.157152 12 1 0 2.156676 -1.234369 0.654750 13 1 0 -3.780194 0.546835 -0.479420 14 1 0 -2.630297 1.517448 0.552937 15 1 0 3.780194 0.546835 0.479420 16 1 0 2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269494 0.272591 -0.081859 0.004570 0.545288 -0.000035 2 C 0.272591 5.464907 0.233633 -0.081859 -0.079776 0.000823 3 C -0.081859 0.233633 5.464907 0.272591 0.000823 -0.079776 4 C 0.004570 -0.081859 0.272591 5.269494 -0.000035 0.545288 5 C 0.545288 -0.079776 0.000823 -0.000035 5.194367 0.000000 6 C -0.000035 0.000823 -0.079776 0.545288 0.000000 5.194367 7 H 0.397885 -0.040288 -0.000070 -0.000063 -0.040748 0.000000 8 H -0.047386 0.389223 -0.042666 0.000413 0.001737 0.000842 9 H -0.048110 0.385503 -0.050094 0.000337 0.000964 0.000192 10 H 0.000337 -0.050094 0.385503 -0.048110 0.000192 0.000964 11 H 0.000413 -0.042666 0.389223 -0.047386 0.000842 0.001737 12 H -0.000063 -0.000070 -0.040288 0.397885 0.000000 -0.040748 13 H -0.051328 0.002631 -0.000068 0.000001 0.396082 0.000000 14 H -0.054735 -0.001871 0.000055 -0.000002 0.399774 0.000000 15 H 0.000001 -0.000068 0.002631 -0.051328 0.000000 0.396082 16 H -0.000002 0.000055 -0.001871 -0.054735 0.000000 0.399774 7 8 9 10 11 12 1 C 0.397885 -0.047386 -0.048110 0.000337 0.000413 -0.000063 2 C -0.040288 0.389223 0.385503 -0.050094 -0.042666 -0.000070 3 C -0.000070 -0.042666 -0.050094 0.385503 0.389223 -0.040288 4 C -0.000063 0.000413 0.000337 -0.048110 -0.047386 0.397885 5 C -0.040748 0.001737 0.000964 0.000192 0.000842 0.000000 6 C 0.000000 0.000842 0.000192 0.000964 0.001737 -0.040748 7 H 0.460062 0.002134 -0.000486 0.001577 0.000191 0.000002 8 H 0.002134 0.488041 -0.022514 0.003074 -0.001121 0.000191 9 H -0.000486 -0.022514 0.512173 -0.000965 0.003074 0.001577 10 H 0.001577 0.003074 -0.000965 0.512173 -0.022514 -0.000486 11 H 0.000191 -0.001121 0.003074 -0.022514 0.488041 0.002134 12 H 0.000002 0.000191 0.001577 -0.000486 0.002134 0.460062 13 H -0.002132 0.000057 -0.000062 0.000000 -0.000009 0.000000 14 H 0.002314 0.002201 0.000058 0.000004 0.000054 0.000000 15 H 0.000000 -0.000009 0.000000 -0.000062 0.000057 -0.002132 16 H 0.000000 0.000054 0.000004 0.000058 0.002201 0.002314 13 14 15 16 1 C -0.051328 -0.054735 0.000001 -0.000002 2 C 0.002631 -0.001871 -0.000068 0.000055 3 C -0.000068 0.000055 0.002631 -0.001871 4 C 0.000001 -0.000002 -0.051328 -0.054735 5 C 0.396082 0.399774 0.000000 0.000000 6 C 0.000000 0.000000 0.396082 0.399774 7 H -0.002132 0.002314 0.000000 0.000000 8 H 0.000057 0.002201 -0.000009 0.000054 9 H -0.000062 0.000058 0.000000 0.000004 10 H 0.000000 0.000004 -0.000062 0.000058 11 H -0.000009 0.000054 0.000057 0.002201 12 H 0.000000 0.000000 -0.002132 0.002314 13 H 0.466465 -0.021613 0.000000 0.000000 14 H -0.021613 0.468200 0.000000 0.000000 15 H 0.000000 0.000000 0.466465 -0.021613 16 H 0.000000 0.000000 -0.021613 0.468200 Mulliken atomic charges: 1 1 C -0.207061 2 C -0.452674 3 C -0.452674 4 C -0.207061 5 C -0.419508 6 C -0.419508 7 H 0.219624 8 H 0.225730 9 H 0.218349 10 H 0.218349 11 H 0.225730 12 H 0.219624 13 H 0.209976 14 H 0.205563 15 H 0.209976 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012563 2 C -0.008595 3 C -0.008595 4 C 0.012563 5 C -0.003969 6 C -0.003969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= -5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= 41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= -1.9418 ZZXY= 0.0000 N-N= 2.132979189992D+02 E-N=-9.647767101252D+02 KE= 2.312831321672D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|JS4310|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,1.1690372916,0.5 395267823,-9.7407480331|C,1.1226810611,1.5392737206,-8.6115581849|C,0. 7944111358,0.8508333558,-7.2595505296|C,0.6737633978,1.8594923673,-6.1 438607565|C,2.2463358543,0.2423448365,-10.4358861233|C,1.4804032525,1. 930674953,-5.1063775275|H,0.2398460171,0.0396036213,-9.9567552044|H,2. 0730325477,2.0526088103,-8.5245374119|H,0.3611946007,2.2870080161,-8.8 173478662|H,-0.1408198832,0.306639176,-7.3620846145|H,1.57133495,0.130 2923972,-7.0326946469|H,-0.1317442172,2.5675120347,-6.2430793192|H,2.2 29542703,-0.4877453566,-11.2225544414|H,3.1907437505,0.719569279,-10.2 485940727|H,1.3594047871,2.677294893,-4.3447484981|H,2.2949857513,1.24 24401232,-4.9740297799||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692 6024|RMSD=2.366e-009|RMSF=1.824e-005|Dipole=-0.0776982,0.0093208,-0.01 41192|Quadrupole=1.2344762,-0.3368577,-0.8976185,-0.4604468,0.5835005, 1.3900787|PG=C01 [X(C6H10)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 14:58:02 2012.