Entering Link 1 = C:\G09W\l1.exe PID= 1936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 03-Nov-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\cope_react_gauc he.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; ----------------- cope_react_gauche ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.11765 0.40804 -0.29564 H -3.56756 -0.39879 -0.73303 H -5.1865 0.37097 -0.26271 C -3.46061 1.47689 0.21665 H -4.0107 2.28373 0.65404 C -1.92227 1.53025 0.16926 H -1.57298 0.99306 -0.68767 H -1.52246 1.08537 1.05647 C -1.46206 2.99706 0.0783 H -1.81135 3.53426 0.93522 H -0.39321 3.03414 0.04537 C -2.03749 3.63736 -1.19862 H -2.97381 3.29965 -1.59124 C -1.35797 4.62854 -1.82502 H -0.42165 4.96625 -1.4324 H -1.75778 5.07342 -2.71223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -4.117647 0.408043 -0.295636 2 1 0 -3.567559 -0.398795 -0.733032 3 1 0 -5.186498 0.370969 -0.262713 4 6 0 -3.460613 1.476893 0.216646 5 1 0 -4.010701 2.283730 0.654044 6 6 0 -1.922267 1.530252 0.169261 7 1 0 -1.572980 0.993060 -0.687665 8 1 0 -1.522457 1.085371 1.056466 9 6 0 -1.462062 2.997064 0.078297 10 1 0 -1.811349 3.534256 0.935223 11 1 0 -0.393211 3.034138 0.045373 12 6 0 -2.037489 3.637361 -1.198615 13 1 0 -2.973813 3.299655 -1.591239 14 6 0 -1.357973 4.628541 -1.825023 15 1 0 -0.421649 4.966246 -1.432399 16 1 0 -1.757783 5.073422 -2.712228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.003658 3.096367 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 4.569911 4.739981 5.492083 3.444314 3.744306 12 C 3.946000 4.341478 4.632654 2.948875 3.026256 13 H 3.368733 3.842861 3.903608 2.613022 2.673674 14 C 5.269480 5.599001 5.935093 4.303765 4.322138 15 H 5.977445 6.258556 6.722241 4.912254 4.942715 16 H 5.759742 6.094067 6.314212 4.940947 4.918313 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 2.790944 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.077159 4.203142 4.739981 2.691159 3.096368 16 H 4.569911 4.558768 5.492083 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 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 2.577954 -0.717780 -0.185248 2 1 0 2.804580 -0.483613 -1.204417 3 1 0 3.168575 -1.437210 0.342470 4 6 0 1.542877 -0.103171 0.437197 5 1 0 1.316252 -0.337336 1.456367 6 6 0 0.692824 0.932272 -0.322322 7 1 0 0.677895 0.686651 -1.363642 8 1 0 1.116232 1.906204 -0.191628 9 6 0 -0.745134 0.919489 0.228780 10 1 0 -0.730205 1.165110 1.270100 11 1 0 -1.335756 1.638920 -0.298937 12 6 0 -1.354526 -0.482245 0.040679 13 1 0 -0.723152 -1.346037 0.052128 14 6 0 -2.690451 -0.621743 -0.139352 15 1 0 -3.321824 0.242049 -0.150802 16 1 0 -3.113859 -1.595675 -0.270046 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949561 1.7598772 1.5583796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8553162442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.680690658 A.U. after 12 cycles Convg = 0.2877D-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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214323 0.400032 0.393950 0.537397 -0.038507 -0.084069 2 H 0.400032 0.461016 -0.018763 -0.054026 0.001957 -0.001363 3 H 0.393950 -0.018763 0.464194 -0.051294 -0.001271 0.002611 4 C 0.537397 -0.054026 -0.051294 5.307826 0.397992 0.272556 5 H -0.038507 0.001957 -0.001271 0.397992 0.443255 -0.032774 6 C -0.084069 -0.001363 0.002611 0.272556 -0.032774 5.446335 7 H -0.000018 0.001619 0.000058 -0.046859 0.001736 0.389456 8 H -0.001143 0.000254 -0.000058 -0.046075 0.001007 0.387249 9 C 0.002681 0.000019 -0.000076 -0.088569 -0.002099 0.248611 10 H 0.000031 0.000002 0.000001 -0.002003 0.001851 -0.046765 11 H -0.000063 0.000001 0.000001 0.003823 0.000029 -0.039105 12 C -0.000387 -0.000002 -0.000002 -0.005981 0.000127 -0.089802 13 H 0.000844 0.000012 0.000027 0.004838 0.000157 -0.004335 14 C 0.000012 0.000000 0.000000 0.000104 -0.000025 0.002707 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000004 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.000018 -0.001143 0.002681 0.000031 -0.000063 -0.000387 2 H 0.001619 0.000254 0.000019 0.000002 0.000001 -0.000002 3 H 0.000058 -0.000058 -0.000076 0.000001 0.000001 -0.000002 4 C -0.046859 -0.046075 -0.088569 -0.002003 0.003823 -0.005981 5 H 0.001736 0.001007 -0.002099 0.001851 0.000029 0.000127 6 C 0.389456 0.387249 0.248611 -0.046765 -0.039105 -0.089802 7 H 0.484241 -0.021378 -0.042144 0.003274 -0.001289 -0.000067 8 H -0.021378 0.490427 -0.042987 -0.001435 -0.001541 0.004117 9 C -0.042144 -0.042987 5.448924 0.384550 0.395193 0.270990 10 H 0.003274 -0.001435 0.384550 0.502964 -0.021844 -0.048435 11 H -0.001289 -0.001541 0.395193 -0.021844 0.480606 -0.045176 12 C -0.000067 0.004117 0.270990 -0.048435 -0.045176 5.311986 13 H 0.000496 0.000094 -0.031507 0.001099 0.001549 0.394423 14 C 0.000188 -0.000049 -0.084349 -0.001252 -0.000328 0.538754 15 H 0.000009 0.000000 -0.001385 0.000284 0.001607 -0.054627 16 H -0.000003 0.000000 0.002630 -0.000062 0.000062 -0.051284 13 14 15 16 1 C 0.000844 0.000012 0.000000 0.000000 2 H 0.000012 0.000000 0.000000 0.000000 3 H 0.000027 0.000000 0.000000 0.000000 4 C 0.004838 0.000104 -0.000002 0.000000 5 H 0.000157 -0.000025 0.000000 0.000000 6 C -0.004335 0.002707 0.000004 -0.000074 7 H 0.000496 0.000188 0.000009 -0.000003 8 H 0.000094 -0.000049 0.000000 0.000000 9 C -0.031507 -0.084349 -0.001385 0.002630 10 H 0.001099 -0.001252 0.000284 -0.000062 11 H 0.001549 -0.000328 0.001607 0.000062 12 C 0.394423 0.538754 -0.054627 -0.051284 13 H 0.428356 -0.036862 0.001878 -0.001150 14 C -0.036862 5.212627 0.400392 0.394393 15 H 0.001878 0.400392 0.465645 -0.019057 16 H -0.001150 0.394393 -0.019057 0.465251 Mulliken atomic charges: 1 1 C -0.425081 2 H 0.209243 3 H 0.210623 4 C -0.229727 5 H 0.226565 6 C -0.451244 7 H 0.230682 8 H 0.231518 9 C -0.460480 10 H 0.227743 11 H 0.226477 12 C -0.224634 13 H 0.240081 14 C -0.426312 15 H 0.205252 16 H 0.209293 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005215 4 C -0.003161 6 C 0.010957 9 C -0.006260 12 C 0.015448 14 C -0.011767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1362 YYZ= 0.2316 XYZ= -1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2915 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= -20.4574 XXXZ= -1.5537 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553162442D+02 E-N=-9.698064468291D+02 KE= 2.311302372240D+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 0.018663472 0.046142776 0.021686018 2 1 -0.003007300 -0.003483020 -0.002468943 3 1 -0.002026887 -0.005178709 -0.001755210 4 6 -0.006234201 -0.055127853 -0.024281452 5 1 0.001954137 0.003517907 0.003312872 6 6 -0.022412417 0.019515569 0.007056292 7 1 0.002930365 -0.006341017 -0.005946689 8 1 0.004513036 -0.005958243 0.008740990 9 6 -0.016558234 -0.008217351 -0.023970818 10 1 -0.002502788 0.005138137 0.009787434 11 1 0.009155517 0.003973590 0.000793295 12 6 0.043741713 0.040318050 -0.010023745 13 1 -0.002005779 -0.002966710 0.002616126 14 6 -0.032051336 -0.039327317 0.019510102 15 1 0.002603796 0.003719021 -0.003181937 16 1 0.003236905 0.004275170 -0.001874335 ------------------------------------------------------------------- Cartesian Forces: Max 0.055127853 RMS 0.018070893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770012 RMS 0.009151993 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=-1.56859244D-02 EMin= 2.36824078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654500 RMS(Int)= 0.00205098 Iteration 2 RMS(Cart)= 0.00267764 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R4 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R5 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R6 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R7 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R8 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R9 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R10 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R11 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R12 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R13 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R14 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 A1 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A2 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A3 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A4 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A5 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A6 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A7 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A8 1.91063 -0.00469 0.00000 -0.02207 -0.02244 1.88819 A9 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A10 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A11 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A12 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A13 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A14 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A15 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A16 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A17 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A18 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A19 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A20 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A23 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 -3.14159 -0.00047 0.00000 -0.00879 -0.00870 3.13290 D2 0.00000 -0.00084 0.00000 -0.02208 -0.02218 -0.02218 D3 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D4 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D5 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D6 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D7 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D8 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D9 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D10 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D11 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D12 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D13 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D14 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D15 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D16 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D17 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D18 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D19 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D20 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D21 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D22 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D23 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D24 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D25 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D26 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D27 3.14159 0.00024 0.00000 0.00527 0.00526 -3.13634 D28 -3.14159 0.00046 0.00000 0.01126 0.01128 -3.13032 D29 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.205867 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132808 0.375415 -0.270481 2 1 0 -3.620017 -0.413319 -0.786186 3 1 0 -5.199616 0.303687 -0.181257 4 6 0 -3.471974 1.394224 0.232533 5 1 0 -4.010168 2.174790 0.737253 6 6 0 -1.956364 1.540040 0.161905 7 1 0 -1.590521 0.993630 -0.697530 8 1 0 -1.531098 1.094221 1.055686 9 6 0 -1.496450 3.021939 0.056656 10 1 0 -1.863498 3.564546 0.921977 11 1 0 -0.414945 3.070938 0.062029 12 6 0 -1.984901 3.700339 -1.217522 13 1 0 -2.927397 3.372999 -1.610599 14 6 0 -1.314861 4.644169 -1.840421 15 1 0 -0.364771 4.982563 -1.473818 16 1 0 -1.696661 5.100023 -2.733466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072850 0.000000 3 H 1.072933 1.837163 0.000000 4 C 1.314419 2.080124 2.084524 0.000000 5 H 2.065991 3.028431 2.399890 1.074095 0.000000 6 C 2.506037 2.735367 3.487838 1.524246 2.225320 7 H 2.650997 2.471077 3.710543 2.136669 3.050973 8 H 3.007374 3.166821 3.951329 2.129456 2.723016 9 C 3.749866 4.125642 4.599884 2.565752 2.738550 10 H 4.091734 4.671894 4.793747 2.787979 2.563931 11 H 4.604228 4.809575 5.532626 3.490827 3.766251 12 C 4.070076 4.447678 4.790145 3.103581 3.201587 13 H 3.497777 3.936443 4.077582 2.758487 2.849651 14 C 5.350496 5.657150 6.056726 4.417286 4.472910 15 H 6.072227 6.339165 6.851155 5.044058 5.105032 16 H 5.858586 6.155334 6.464465 5.067724 5.094624 6 7 8 9 10 6 C 0.000000 7 H 1.082142 0.000000 8 H 1.085564 1.757104 0.000000 9 C 1.555193 2.166029 2.171488 0.000000 10 H 2.164477 3.050725 2.496172 1.085323 0.000000 11 H 2.174764 2.504819 2.478016 1.082628 1.755410 12 C 2.563304 2.784277 3.487874 1.523922 2.147239 13 H 2.728445 2.877903 3.775123 2.224992 2.753636 14 C 3.749194 3.835182 4.586537 2.502699 3.016195 15 H 4.130342 4.244605 4.783086 2.732599 3.161770 16 H 4.596096 4.584622 5.516478 3.484723 3.968348 11 12 13 14 15 11 H 0.000000 12 C 2.120886 0.000000 13 H 3.033371 1.072362 0.000000 14 C 2.627588 1.314447 2.066147 0.000000 15 H 2.452683 2.081972 3.029267 1.073116 0.000000 16 H 3.684395 2.083334 2.399615 1.072894 1.836964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618113 -0.713524 -0.168870 2 1 0 2.821170 -0.593197 -1.215434 3 1 0 3.253799 -1.371678 0.391416 4 6 0 1.621898 -0.074758 0.403171 5 1 0 1.435030 -0.218938 1.451013 6 6 0 0.701315 0.892583 -0.331747 7 1 0 0.679513 0.628337 -1.380904 8 1 0 1.116776 1.891316 -0.240247 9 6 0 -0.750654 0.885692 0.225357 10 1 0 -0.723357 1.153908 1.276662 11 1 0 -1.346225 1.624615 -0.295577 12 6 0 -1.437901 -0.464320 0.059534 13 1 0 -0.813335 -1.334994 0.102020 14 6 0 -2.731095 -0.602340 -0.131178 15 1 0 -3.376671 0.252989 -0.187941 16 1 0 -3.176761 -1.572362 -0.238609 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975007 1.6844121 1.5098504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3570840259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688923494 A.U. after 11 cycles Convg = 0.6604D-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 -0.000487629 0.001777505 -0.000387231 2 1 -0.002008833 -0.002219012 -0.001333079 3 1 0.000010880 -0.002107246 -0.000814410 4 6 0.005969228 0.001716230 -0.001354141 5 1 0.000723643 0.001606117 0.002597271 6 6 -0.005207057 0.005461354 -0.000777369 7 1 0.001856576 -0.001809833 0.000192916 8 1 0.002232073 0.001267656 0.000093261 9 6 -0.004642859 -0.002825713 -0.006126293 10 1 -0.000372533 0.000295159 0.000824496 11 1 0.000991046 -0.001008679 0.003779612 12 6 0.001669535 -0.003400562 0.004840511 13 1 -0.002829836 -0.001169587 0.001113686 14 6 -0.000983397 -0.001409675 -0.000690764 15 1 0.001366475 0.002236838 -0.001877349 16 1 0.001712687 0.001589447 -0.000081118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006126293 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006458601 RMS 0.002010562 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714729D-03 EMin= 2.33992138D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213021 RMS(Int)= 0.00671694 Iteration 2 RMS(Cart)= 0.00896402 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R2 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R3 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R4 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R5 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R6 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R7 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R8 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R9 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R10 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R11 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R12 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R13 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R14 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R15 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 A1 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A2 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A3 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A4 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A5 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A6 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A7 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A8 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A9 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A10 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A11 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A12 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A13 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A14 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A15 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A16 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A17 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A18 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A19 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A20 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A22 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A23 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 D2 -0.02218 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D3 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D4 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D5 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27641 D6 -1.59625 -0.00162 -0.00100 -0.18062 -0.18174 -1.77799 D7 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D8 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D9 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D10 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D11 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D12 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D13 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D14 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D15 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D16 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D17 -1.07436 -0.00046 -0.00107 -0.03523 -0.03632 -1.11068 D18 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D19 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D20 0.55200 0.00098 0.00111 0.12475 0.12585 0.67785 D21 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D22 -1.56580 0.00118 0.00020 0.13341 0.13358 -1.43221 D23 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 D24 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D25 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D26 0.00885 0.00019 0.00035 0.00998 0.01038 0.01923 D27 -3.13634 0.00033 0.00021 0.01452 0.01477 -3.12156 D28 -3.13032 0.00001 0.00044 -0.00257 -0.00218 -3.13250 D29 0.00768 0.00014 0.00030 0.00196 0.00221 0.00989 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.472793 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.115350 0.452281 -0.365224 2 1 0 -3.638814 -0.239156 -1.036378 3 1 0 -5.176965 0.346569 -0.247982 4 6 0 -3.435817 1.376084 0.278024 5 1 0 -3.951319 2.057417 0.934374 6 6 0 -1.933858 1.557032 0.201950 7 1 0 -1.540358 1.015314 -0.652124 8 1 0 -1.482144 1.135610 1.097053 9 6 0 -1.525390 3.042770 0.096957 10 1 0 -1.937327 3.579472 0.949077 11 1 0 -0.444595 3.121005 0.154633 12 6 0 -2.011208 3.680442 -1.188492 13 1 0 -2.992920 3.382076 -1.512799 14 6 0 -1.326491 4.553199 -1.894274 15 1 0 -0.339787 4.869887 -1.607481 16 1 0 -1.723709 4.990203 -2.790555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074998 0.000000 3 H 1.073287 1.824979 0.000000 4 C 1.314894 2.092334 2.090019 0.000000 5 H 2.071792 3.042330 2.413954 1.077382 0.000000 6 C 2.510193 2.768866 3.490759 1.514731 2.203855 7 H 2.651397 2.474846 3.719605 2.141984 3.068499 8 H 3.088522 3.330575 4.010412 2.132012 2.640647 9 C 3.692172 4.064732 4.552195 2.541723 2.749058 10 H 4.031190 4.628067 4.730736 2.747854 2.524486 11 H 4.568017 4.786671 5.500447 3.465167 3.746508 12 C 3.940331 4.246821 4.692684 3.080624 3.302242 13 H 3.340730 3.709107 3.947671 2.725290 2.943112 14 C 5.189726 5.389758 5.935668 4.388871 4.595639 15 H 5.942501 6.108359 6.760690 5.034599 5.235855 16 H 5.674057 5.838747 6.320838 5.040769 5.238185 6 7 8 9 10 6 C 0.000000 7 H 1.085239 0.000000 8 H 1.087590 1.754275 0.000000 9 C 1.544437 2.161464 2.153909 0.000000 10 H 2.156032 3.048989 2.490291 1.088049 0.000000 11 H 2.160129 2.507088 2.430321 1.085156 1.752022 12 C 2.539327 2.759040 3.461184 1.514933 2.141227 13 H 2.718963 2.907277 3.760370 2.204560 2.685903 14 C 3.706759 3.755703 4.544467 2.507181 3.066905 15 H 4.097574 4.148712 4.750190 2.765704 3.279221 16 H 4.559157 4.517328 5.479940 3.488489 4.002580 11 12 13 14 15 11 H 0.000000 12 C 2.138043 0.000000 13 H 3.056541 1.076084 0.000000 14 C 2.650836 1.314789 2.072207 0.000000 15 H 2.484877 2.093795 3.043298 1.075233 0.000000 16 H 3.715395 2.089196 2.414464 1.073348 1.824659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513846 -0.800935 -0.159492 2 1 0 2.597533 -0.913601 -1.225289 3 1 0 3.187918 -1.387243 0.435331 4 6 0 1.635336 0.011061 0.386243 5 1 0 1.575187 0.088585 1.459148 6 6 0 0.685627 0.904324 -0.384823 7 1 0 0.635443 0.582122 -1.419913 8 1 0 1.070852 1.921346 -0.373787 9 6 0 -0.736260 0.909733 0.218081 10 1 0 -0.673134 1.219137 1.259299 11 1 0 -1.342492 1.643400 -0.303244 12 6 0 -1.399992 -0.449277 0.131060 13 1 0 -0.756691 -1.292736 0.311888 14 6 0 -2.673402 -0.642772 -0.132868 15 1 0 -3.345828 0.173470 -0.327074 16 1 0 -3.099712 -1.627286 -0.165565 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131789 1.7603037 1.5571543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2941338212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691039403 A.U. after 13 cycles Convg = 0.3834D-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 -0.001094559 -0.000618597 -0.002027896 2 1 -0.000077255 -0.000012343 0.000421870 3 1 -0.000163277 0.000248339 -0.000398146 4 6 0.002750979 0.000800367 0.002008362 5 1 0.000202446 -0.000744537 0.000891486 6 6 -0.001170542 -0.001389280 -0.001425834 7 1 -0.000058032 -0.000438296 0.001004048 8 1 -0.000416893 0.000393356 -0.000097264 9 6 0.000665771 0.001220934 -0.002013994 10 1 -0.000368559 -0.000207543 -0.000512134 11 1 -0.000615551 0.000924358 0.000645546 12 6 -0.000931507 -0.001235439 0.002490049 13 1 -0.000066936 0.000594119 0.000605936 14 6 0.001424283 0.000602181 -0.001287009 15 1 -0.000226695 0.000004647 -0.000063518 16 1 0.000146326 -0.000142265 -0.000241502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750979 RMS 0.001002438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939218 RMS 0.000593404 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= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422914D-03 EMin= 1.53720542D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176023 RMS(Int)= 0.02448769 Iteration 2 RMS(Cart)= 0.04413533 RMS(Int)= 0.00092886 Iteration 3 RMS(Cart)= 0.00138881 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R2 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R3 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R4 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R5 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R6 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R7 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R8 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R9 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R10 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R11 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R12 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R13 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R14 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R15 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 A1 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A2 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A3 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A4 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A5 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A6 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A7 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A8 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A9 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A10 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A11 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A12 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A13 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A14 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A15 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A16 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A17 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A18 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A19 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A20 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A22 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A23 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 D2 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D3 -0.01237 0.00025 -0.00306 0.00578 0.00270 -0.00967 D4 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D5 0.27641 -0.00101 -0.11522 -0.17368 -0.28886 -0.01246 D6 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D7 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D8 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D9 1.33827 -0.00045 -0.12503 -0.13012 -0.25519 1.08308 D10 -0.76254 -0.00064 -0.11663 -0.13527 -0.25189 -1.01444 D11 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D12 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D13 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D14 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D15 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D16 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D17 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D18 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D19 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D20 0.67785 0.00038 0.08114 0.11224 0.19338 0.87123 D21 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D22 -1.43221 0.00032 0.08612 0.11017 0.19630 -1.23592 D23 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D24 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D25 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D26 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D27 -3.12156 -0.00037 0.00952 -0.03085 -0.02133 3.14029 D28 -3.13250 0.00007 -0.00141 0.01085 0.00945 -3.12305 D29 0.00989 -0.00014 0.00143 -0.00117 0.00026 0.01015 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.630358 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.080750 0.576685 -0.480433 2 1 0 -3.634284 0.094415 -1.331313 3 1 0 -5.136010 0.422719 -0.356287 4 6 0 -3.379902 1.315461 0.354900 5 1 0 -3.870931 1.792766 1.188020 6 6 0 -1.898410 1.576483 0.257129 7 1 0 -1.479956 1.056537 -0.598578 8 1 0 -1.413598 1.179538 1.146167 9 6 0 -1.578196 3.085142 0.151847 10 1 0 -2.049195 3.603142 0.985204 11 1 0 -0.507791 3.233965 0.249661 12 6 0 -2.067292 3.677706 -1.145738 13 1 0 -3.092441 3.456335 -1.389422 14 6 0 -1.339711 4.407313 -1.965733 15 1 0 -0.307789 4.637801 -1.768991 16 1 0 -1.739793 4.804196 -2.879674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075134 0.000000 3 H 1.073635 1.820341 0.000000 4 C 1.317102 2.097374 2.094443 0.000000 5 H 2.075238 3.047530 2.421227 1.078434 0.000000 6 C 2.511215 2.780815 3.491347 1.507485 2.191843 7 H 2.647328 2.470569 3.718489 2.141485 3.074204 8 H 3.181659 3.499549 4.084911 2.123895 2.533039 9 C 3.599293 3.920677 4.472666 2.533604 2.828520 10 H 3.928709 4.493320 4.630672 2.720579 2.576299 11 H 4.512229 4.704382 5.448917 3.455540 3.777338 12 C 3.756724 3.915339 4.542599 3.091126 3.500363 13 H 3.177326 3.405800 3.800837 2.776443 3.164919 14 C 4.938939 4.926321 5.734038 4.371186 4.815505 15 H 5.691070 5.647963 6.563107 4.998674 5.434530 16 H 5.395210 5.307406 6.090904 5.032266 5.491502 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.087656 1.750333 0.000000 9 C 1.545856 2.165185 2.155711 0.000000 10 H 2.158744 3.052474 2.510727 1.088416 0.000000 11 H 2.163590 2.530969 2.417619 1.085119 1.747354 12 C 2.532132 2.741327 3.452678 1.508003 2.132323 13 H 2.769600 2.997427 3.798885 2.192312 2.597839 14 C 3.642370 3.621668 4.484184 2.507819 3.139759 15 H 4.000863 3.945795 4.656237 2.777464 3.418861 16 H 4.503646 4.394981 5.426965 3.488751 4.059008 11 12 13 14 15 11 H 0.000000 12 C 2.139179 0.000000 13 H 3.068625 1.076716 0.000000 14 C 2.641365 1.316849 2.075706 0.000000 15 H 2.466924 2.099066 3.048643 1.075497 0.000000 16 H 3.711630 2.093507 2.422238 1.073718 1.819873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341276 -0.931284 0.137958 2 1 0 -2.193785 -1.308265 1.133972 3 1 0 -3.055420 -1.462958 -0.462052 4 6 0 -1.683550 0.113376 -0.321218 5 1 0 -1.852135 0.449559 -1.331949 6 6 0 -0.672066 0.917930 0.454736 7 1 0 -0.566991 0.522334 1.459795 8 1 0 -1.032667 1.940090 0.545038 9 6 0 0.709620 0.941013 -0.238144 10 1 0 0.583206 1.287161 -1.262278 11 1 0 1.351787 1.658311 0.262443 12 6 0 1.360431 -0.419296 -0.247030 13 1 0 0.735112 -1.220755 -0.601937 14 6 0 2.590822 -0.671635 0.148639 15 1 0 3.242848 0.096142 0.525567 16 1 0 3.004164 -1.662239 0.121756 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824846 1.8768839 1.6236152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2632385184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692401985 A.U. after 13 cycles Convg = 0.4702D-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 -0.000206588 0.000447069 -0.000880887 2 1 0.000943159 0.000141160 0.000928746 3 1 0.000066794 0.000513162 0.000679492 4 6 -0.001839668 0.000349203 0.000200018 5 1 -0.000128344 -0.001157735 -0.000324047 6 6 0.001557547 -0.004154397 -0.000520647 7 1 -0.000596632 0.000696669 0.000220759 8 1 -0.000170678 0.000716263 0.000031614 9 6 0.001640116 0.003167644 0.001212450 10 1 -0.000448921 -0.000787860 -0.000227788 11 1 -0.000351872 0.000232597 -0.000765180 12 6 -0.000758379 -0.000083121 -0.001580900 13 1 0.000726245 0.001212520 0.000070063 14 6 0.000894354 -0.000698269 -0.000380595 15 1 -0.000578246 -0.000280631 0.001029660 16 1 -0.000748889 -0.000314276 0.000307241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154397 RMS 0.001065486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002490059 RMS 0.000663721 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= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.69003073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09368203 RMS(Int)= 0.00379648 Iteration 2 RMS(Cart)= 0.00510235 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R2 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R3 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R4 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R5 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R6 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R7 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R8 2.92125 0.00249 0.00077 0.00764 0.00840 2.92965 R9 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R10 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R11 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R12 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R13 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R14 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R15 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 A1 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A2 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A3 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A4 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A5 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A6 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A7 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A8 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A9 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A10 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A11 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A12 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A13 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A14 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A15 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A16 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A17 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A18 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A19 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A20 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A22 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A23 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 D2 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D3 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D4 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13068 D5 -0.01246 0.00021 -0.08264 -0.00356 -0.08617 -0.09862 D6 -2.06261 -0.00034 -0.08142 -0.01585 -0.09727 -2.15987 D7 2.12306 -0.00014 -0.08048 -0.01250 -0.09296 2.03010 D8 3.13323 0.00008 -0.07421 -0.02471 -0.09893 3.03430 D9 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D10 -1.01444 -0.00027 -0.07206 -0.03365 -0.10572 -1.12016 D11 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D12 2.97907 0.00033 -0.01598 -0.00480 -0.02078 2.95829 D13 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D14 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D15 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D16 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D17 -1.15489 -0.00002 -0.01265 -0.01388 -0.02653 -1.18142 D18 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D19 3.01577 -0.00024 -0.01085 -0.01814 -0.02900 2.98677 D20 0.87123 0.00029 0.05532 0.11415 0.16948 1.04072 D21 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D22 -1.23592 0.00051 0.05616 0.11470 0.17087 -1.06504 D23 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 D24 2.99987 0.00025 0.05785 0.10580 0.16368 -3.11964 D25 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01859 D26 0.00708 -0.00029 -0.00348 -0.00624 -0.00974 -0.00266 D27 3.14029 0.00016 -0.00610 0.01782 0.01169 -3.13121 D28 -3.12305 -0.00044 0.00270 -0.02744 -0.02471 3.13542 D29 0.01015 0.00001 0.00008 -0.00338 -0.00328 0.00687 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.345103 0.001800 NO RMS Displacement 0.093560 0.001200 NO Predicted change in Energy=-2.699326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.060548 0.623642 -0.521092 2 1 0 -3.615641 0.233830 -1.418273 3 1 0 -5.107604 0.428034 -0.387194 4 6 0 -3.357337 1.287167 0.371975 5 1 0 -3.837671 1.650079 1.265728 6 6 0 -1.883630 1.591572 0.266215 7 1 0 -1.458323 1.102199 -0.602571 8 1 0 -1.376900 1.202062 1.145570 9 6 0 -1.613301 3.115675 0.179783 10 1 0 -2.116561 3.606850 1.009832 11 1 0 -0.550300 3.298890 0.292241 12 6 0 -2.098675 3.699064 -1.123101 13 1 0 -3.150745 3.585398 -1.315076 14 6 0 -1.335010 4.317082 -1.998493 15 1 0 -0.280839 4.455181 -1.839769 16 1 0 -1.732966 4.723480 -2.909016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074630 0.000000 3 H 1.073553 1.823950 0.000000 4 C 1.316184 2.093138 2.092339 0.000000 5 H 2.072673 3.042848 2.416253 1.077600 0.000000 6 C 2.509126 2.771430 3.489237 1.508529 2.195616 7 H 2.647118 2.464438 3.717275 2.142477 3.074413 8 H 3.211589 3.538747 4.106901 2.127868 2.504107 9 C 3.562369 3.855927 4.444663 2.534175 2.876642 10 H 3.875867 4.418167 4.582891 2.706902 2.618521 11 H 4.487795 4.660125 5.428855 3.454395 3.804348 12 C 3.697241 3.794227 4.504981 3.104309 3.595685 13 H 3.198461 3.385230 3.828735 2.858441 3.298162 14 C 4.822113 4.712842 5.652738 4.346184 4.902179 15 H 5.541282 5.396144 6.451787 4.938924 5.492155 16 H 5.284741 5.091535 6.016529 5.021128 5.595003 6 7 8 9 10 6 C 0.000000 7 H 1.084048 0.000000 8 H 1.087087 1.752883 0.000000 9 C 1.550303 2.165683 2.156511 0.000000 10 H 2.160688 3.050639 2.519628 1.087890 0.000000 11 H 2.166422 2.539812 2.410005 1.084521 1.750129 12 C 2.533371 2.724832 3.450050 1.507792 2.135000 13 H 2.842781 3.088403 3.857667 2.195217 2.544640 14 C 3.585846 3.507032 4.426086 2.503141 3.188303 15 H 3.899278 3.762926 4.549327 2.765560 3.494248 16 H 4.462470 4.302184 5.382084 3.484256 4.092845 11 12 13 14 15 11 H 0.000000 12 C 2.135602 0.000000 13 H 3.070483 1.075466 0.000000 14 C 2.626775 1.315843 2.073479 0.000000 15 H 2.440304 2.095198 3.044370 1.074961 0.000000 16 H 3.698134 2.091091 2.417845 1.073583 1.823169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271283 -0.974997 0.128619 2 1 0 -2.025769 -1.423987 1.073585 3 1 0 -3.017923 -1.478313 -0.455948 4 6 0 -1.702283 0.139138 -0.280381 5 1 0 -1.986007 0.565326 -1.228583 6 6 0 -0.657894 0.913339 0.484815 7 1 0 -0.509914 0.478888 1.466912 8 1 0 -1.004409 1.934238 0.624279 9 6 0 0.697189 0.954246 -0.267192 10 1 0 0.523452 1.311402 -1.279990 11 1 0 1.355933 1.666141 0.218037 12 6 0 1.354307 -0.401997 -0.314501 13 1 0 0.783234 -1.173832 -0.799035 14 6 0 2.541360 -0.677659 0.181842 15 1 0 3.144191 0.067804 0.668074 16 1 0 2.968842 -1.660086 0.113459 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254073 1.9285785 1.6586730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6819807888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602745 A.U. after 12 cycles Convg = 0.7173D-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 -0.000050340 -0.001129496 -0.000190787 2 1 0.000124097 0.000517627 -0.000062721 3 1 -0.000055505 0.000538996 -0.000041432 4 6 -0.000123875 -0.000902582 0.001156846 5 1 -0.000122478 0.000518294 -0.000548591 6 6 0.000467876 -0.001328912 0.000010215 7 1 -0.000292440 0.000362735 -0.000025478 8 1 -0.000384606 -0.000007916 -0.000037640 9 6 0.000966140 0.001064837 0.000329022 10 1 0.000056755 -0.000261267 -0.000410519 11 1 0.000048175 -0.000021493 -0.000422152 12 6 -0.001361849 0.001178576 0.000976018 13 1 0.000325900 -0.000454414 -0.000453316 14 6 0.000515985 0.000884938 -0.000243475 15 1 -0.000073171 -0.000336708 0.000176672 16 1 -0.000040663 -0.000623219 -0.000212662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361849 RMS 0.000577481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497830 RMS 0.000332431 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4179D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74498055D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75838 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520069 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014088 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R2 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R3 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R4 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R5 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R6 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R7 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R8 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R9 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R10 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R11 2.84931 0.00025 -0.00051 0.00191 0.00140 2.85072 R12 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R13 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R14 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R15 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 A1 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A2 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A3 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A4 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A5 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A6 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A7 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A8 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A9 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A10 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A11 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A12 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A13 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A14 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A15 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A16 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A17 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A18 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A19 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A20 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A22 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A23 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 -3.12653 -0.00062 -0.00751 -0.01294 -0.02045 3.13621 D2 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D3 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D4 3.13068 0.00066 0.00288 0.01819 0.02107 -3.13143 D5 -0.09862 -0.00007 0.00739 -0.00381 0.00357 -0.09505 D6 -2.15987 -0.00012 0.01027 -0.01021 0.00005 -2.15982 D7 2.03010 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D8 3.03430 0.00038 0.01184 0.01339 0.02524 3.05954 D9 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D10 -1.12016 0.00018 0.01383 0.00680 0.02064 -1.09952 D11 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D12 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D13 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D14 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D15 -1.18544 0.00004 0.00386 0.01033 0.01418 -1.17126 D16 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D17 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16767 D18 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D19 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D20 1.04072 -0.00041 -0.03196 0.01441 -0.01755 1.02316 D21 -2.10425 0.00014 -0.02753 0.03824 0.01072 -2.09352 D22 -1.06504 -0.00026 -0.03216 0.01673 -0.01544 -1.08049 D23 2.07318 0.00028 -0.02773 0.04056 0.01283 2.08601 D24 -3.11964 -0.00034 -0.03014 0.01150 -0.01866 -3.13829 D25 0.01859 0.00021 -0.02572 0.03533 0.00962 0.02821 D26 -0.00266 -0.00012 0.00179 -0.01372 -0.01192 -0.01457 D27 -3.13121 -0.00083 -0.00382 -0.02430 -0.02810 3.12388 D28 3.13542 0.00046 0.00641 0.01113 0.01752 -3.13024 D29 0.00687 -0.00026 0.00081 0.00055 0.00134 0.00821 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.043944 0.001800 NO RMS Displacement 0.015247 0.001200 NO Predicted change in Energy=-6.944869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.053288 0.626532 -0.528618 2 1 0 -3.600794 0.237188 -1.422070 3 1 0 -5.105166 0.448189 -0.410075 4 6 0 -3.355547 1.288078 0.370213 5 1 0 -3.845401 1.667715 1.251327 6 6 0 -1.879854 1.590353 0.271230 7 1 0 -1.454190 1.103754 -0.598472 8 1 0 -1.376707 1.199318 1.151596 9 6 0 -1.607283 3.116320 0.186419 10 1 0 -2.101250 3.604471 1.023065 11 1 0 -0.542579 3.297380 0.285018 12 6 0 -2.107365 3.703805 -1.109904 13 1 0 -3.158105 3.578997 -1.300469 14 6 0 -1.347686 4.312073 -1.995727 15 1 0 -0.292047 4.445805 -1.844076 16 1 0 -1.748789 4.700225 -2.912696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074522 0.000000 3 H 1.073456 1.825319 0.000000 4 C 1.316200 2.092079 2.091753 0.000000 5 H 2.072554 3.041922 2.415473 1.077239 0.000000 6 C 2.508490 2.767663 3.488747 1.509582 2.197715 7 H 2.643469 2.457063 3.714147 2.141841 3.075337 8 H 3.211742 3.534970 4.111498 2.129376 2.514715 9 C 3.562761 3.853664 4.439586 2.536273 2.870829 10 H 3.884108 4.423338 4.586886 2.713882 2.616332 11 H 4.485589 4.650979 5.423859 3.457939 3.807650 12 C 3.687020 3.787507 4.480581 3.095875 3.569572 13 H 3.180276 3.373196 3.792863 2.842265 3.261447 14 C 4.801657 4.691511 5.618056 4.332866 4.875918 15 H 5.519439 5.370136 6.418988 4.925378 5.470432 16 H 5.252572 5.056737 5.967260 5.000191 5.561563 6 7 8 9 10 6 C 0.000000 7 H 1.083674 0.000000 8 H 1.086788 1.754387 0.000000 9 C 1.552439 2.165621 2.158617 0.000000 10 H 2.161237 3.049861 2.515202 1.087323 0.000000 11 H 2.168510 2.534479 2.418386 1.084481 1.751706 12 C 2.534950 2.729188 3.452636 1.508533 2.135289 13 H 2.838815 3.085929 3.853423 2.197716 2.552724 14 C 3.581908 3.500997 4.426706 2.501795 3.190872 15 H 3.892205 3.751188 4.548649 2.760486 3.493072 16 H 4.452625 4.286844 5.377105 3.483287 4.100624 11 12 13 14 15 11 H 0.000000 12 C 2.135309 0.000000 13 H 3.071491 1.075150 0.000000 14 C 2.622899 1.315973 2.073259 0.000000 15 H 2.432013 2.094028 3.043214 1.074828 0.000000 16 H 3.694360 2.090811 2.417147 1.073489 1.824494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262817 -0.977011 0.131909 2 1 0 -2.016655 -1.417825 1.080426 3 1 0 -2.992112 -1.496253 -0.460393 4 6 0 -1.698722 0.137952 -0.281658 5 1 0 -1.967617 0.547086 -1.241214 6 6 0 -0.658650 0.918990 0.484545 7 1 0 -0.510451 0.484709 1.466271 8 1 0 -1.008353 1.938944 0.620596 9 6 0 0.700202 0.961094 -0.264998 10 1 0 0.529129 1.328352 -1.274020 11 1 0 1.362287 1.662969 0.230092 12 6 0 1.349923 -0.399057 -0.324380 13 1 0 0.771075 -1.168730 -0.802382 14 6 0 2.529696 -0.685347 0.183517 15 1 0 3.131665 0.055534 0.677465 16 1 0 2.943238 -1.674512 0.129548 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605451 1.9414711 1.6660451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7723524937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692651966 A.U. after 10 cycles Convg = 0.5475D-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 -0.000184395 0.000015966 -0.000434303 2 1 0.000011728 -0.000139728 0.000110225 3 1 0.000037443 -0.000178201 0.000084104 4 6 0.000193572 0.000604757 0.000039423 5 1 0.000096024 -0.000126207 0.000122464 6 6 -0.000080724 -0.000619432 0.000014353 7 1 -0.000050038 0.000003697 0.000002117 8 1 -0.000075341 0.000011992 -0.000056174 9 6 -0.000235656 0.000971335 0.000350231 10 1 0.000174932 -0.000094190 0.000075943 11 1 -0.000079768 -0.000056662 -0.000101781 12 6 -0.000093094 -0.000975404 -0.000114960 13 1 0.000028880 0.000222478 0.000142766 14 6 0.000302611 0.000035608 -0.000378163 15 1 -0.000036671 0.000120743 0.000060046 16 1 -0.000009501 0.000203249 0.000083710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975404 RMS 0.000276752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472037 RMS 0.000133906 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= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5200D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85410198D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419561 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R2 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R3 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R4 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R5 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R6 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R7 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R8 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R9 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R10 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R11 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R12 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R13 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R14 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R15 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 A1 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A2 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A3 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A4 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A5 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A6 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A7 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A8 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A9 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A10 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A11 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A12 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A13 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A14 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A15 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A16 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A17 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A18 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A19 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A20 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A22 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A23 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 3.13621 0.00024 0.00476 0.00044 0.00520 3.14142 D2 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D3 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D4 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D5 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D6 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D7 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D8 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D9 0.99477 -0.00006 0.01300 -0.00064 0.01235 1.00712 D10 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D11 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D12 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D13 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D14 3.06845 0.00005 0.00035 0.00170 0.00205 3.07050 D15 -1.17126 0.00003 0.00003 0.00203 0.00206 -1.16920 D16 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D17 -1.16767 0.00008 0.00003 0.00267 0.00270 -1.16497 D18 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D19 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D20 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D21 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D22 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D23 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 D24 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D25 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D26 -0.01457 0.00000 0.00355 -0.00059 0.00295 -0.01162 D27 3.12388 0.00031 0.00774 0.00027 0.00801 3.13189 D28 -3.13024 -0.00024 -0.00450 -0.00201 -0.00650 -3.13675 D29 0.00821 0.00007 -0.00031 -0.00114 -0.00144 0.00676 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.052532 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.057361 0.615461 -0.520936 2 1 0 -3.603107 0.209389 -1.405947 3 1 0 -5.108808 0.436570 -0.399489 4 6 0 -3.360832 1.292660 0.367720 5 1 0 -3.850924 1.684978 1.243112 6 6 0 -1.884094 1.588828 0.267619 7 1 0 -1.461426 1.099157 -0.601774 8 1 0 -1.383005 1.195858 1.148141 9 6 0 -1.604303 3.114103 0.181448 10 1 0 -2.093449 3.605411 1.018887 11 1 0 -0.538522 3.289560 0.277211 12 6 0 -2.102307 3.702462 -1.115472 13 1 0 -3.151692 3.573738 -1.310378 14 6 0 -1.343136 4.324760 -1.992678 15 1 0 -0.289863 4.467789 -1.833421 16 1 0 -1.743222 4.719479 -2.907285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074471 0.000000 3 H 1.073448 1.825296 0.000000 4 C 1.316609 2.092384 2.092108 0.000000 5 H 2.073246 3.042416 2.416388 1.077225 0.000000 6 C 2.508455 2.767432 3.488768 1.509467 2.197555 7 H 2.641851 2.454624 3.712592 2.141287 3.075141 8 H 3.205441 3.524959 4.105275 2.128433 2.517713 9 C 3.571281 3.866834 4.448395 2.537272 2.866502 10 H 3.894586 4.437550 4.598448 2.716449 2.612863 11 H 4.491110 4.659631 5.430008 3.458502 3.805214 12 C 3.702065 3.812917 4.496412 3.096916 3.562417 13 H 3.192939 3.395844 3.808129 2.839555 3.252177 14 C 4.826173 4.731597 5.642389 4.340071 4.871118 15 H 5.545908 5.412420 6.444309 4.935314 5.467197 16 H 5.281369 5.104321 5.996625 5.008534 5.556653 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 1.086662 1.754338 0.000000 9 C 1.553118 2.166531 2.159429 0.000000 10 H 2.162138 3.050787 2.515429 1.087176 0.000000 11 H 2.168674 2.534212 2.419765 1.084364 1.751469 12 C 2.535352 2.729800 3.453173 1.508700 2.136582 13 H 2.834916 3.079394 3.850569 2.198004 2.558585 14 C 3.589834 3.514701 4.433550 2.502144 3.185900 15 H 3.904403 3.773221 4.559628 2.760420 3.483142 16 H 4.461036 4.301339 5.384435 3.483791 4.096173 11 12 13 14 15 11 H 0.000000 12 C 2.134356 0.000000 13 H 3.070806 1.075066 0.000000 14 C 2.621343 1.316468 2.073751 0.000000 15 H 2.429984 2.094310 3.043512 1.074805 0.000000 16 H 3.692829 2.091378 2.417978 1.073488 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278013 -0.968604 0.133415 2 1 0 -2.048316 -1.398607 1.090924 3 1 0 -3.008777 -1.485878 -0.458787 4 6 0 -1.696874 0.134878 -0.288563 5 1 0 -1.952641 0.536438 -1.254868 6 6 0 -0.660131 0.916549 0.481272 7 1 0 -0.517436 0.483461 1.464300 8 1 0 -1.011111 1.936370 0.613980 9 6 0 0.703110 0.957744 -0.261730 10 1 0 0.538103 1.325727 -1.271340 11 1 0 1.362985 1.658635 0.237429 12 6 0 1.352892 -0.402789 -0.315656 13 1 0 0.772506 -1.175553 -0.786564 14 6 0 2.539479 -0.683179 0.180813 15 1 0 3.145454 0.062645 0.662213 16 1 0 2.956458 -1.670821 0.125403 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142165 1.9282354 1.6583024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6359187241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692660800 A.U. after 10 cycles Convg = 0.5087D-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 0.000070600 0.000103458 0.000140214 2 1 -0.000005604 0.000012284 0.000001527 3 1 0.000001812 -0.000020167 0.000002658 4 6 0.000007313 -0.000029244 -0.000196384 5 1 0.000000168 -0.000005964 0.000022309 6 6 -0.000159373 -0.000099582 -0.000014849 7 1 0.000034764 0.000035503 -0.000001611 8 1 0.000042004 0.000038810 0.000036373 9 6 0.000024875 0.000131141 -0.000126885 10 1 -0.000031597 -0.000040695 0.000003711 11 1 0.000007932 -0.000037294 0.000040042 12 6 0.000136975 0.000048268 -0.000047313 13 1 -0.000004046 -0.000023972 -0.000008229 14 6 -0.000131295 -0.000087587 0.000160167 15 1 0.000006092 -0.000031383 -0.000023310 16 1 -0.000000620 0.000006427 0.000011580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196384 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224667 RMS 0.000045248 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= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66249195D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80358 0.14882 0.05457 -0.01390 0.00693 Iteration 1 RMS(Cart)= 0.00225044 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R2 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R3 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R4 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R5 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R6 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R7 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R8 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R9 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R10 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R11 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R12 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R13 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R14 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R15 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 A1 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A2 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A3 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A4 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A5 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A6 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A7 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A8 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A9 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A10 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A11 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A12 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A13 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A14 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A15 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A16 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A17 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A18 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A19 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A20 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A22 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A23 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 D2 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D3 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D4 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D5 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D6 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D7 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D8 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D9 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D10 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D11 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D12 2.97884 -0.00002 -0.00105 0.00035 -0.00069 2.97815 D13 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D14 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D15 -1.16920 0.00000 -0.00094 0.00052 -0.00042 -1.16962 D16 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D17 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D18 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D19 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D20 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D21 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D22 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D23 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 D24 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D25 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D26 -0.01162 0.00003 0.00000 0.00057 0.00058 -0.01104 D27 3.13189 0.00001 -0.00001 -0.00011 -0.00011 3.13178 D28 -3.13675 0.00004 0.00021 0.00099 0.00120 -3.13555 D29 0.00676 0.00001 0.00020 0.00031 0.00051 0.00727 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008314 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-4.286848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.056862 0.617073 -0.522058 2 1 0 -3.603047 0.213508 -1.408427 3 1 0 -5.108076 0.437053 -0.400215 4 6 0 -3.360108 1.292337 0.367673 5 1 0 -3.849771 1.681963 1.244532 6 6 0 -1.883694 1.589269 0.267790 7 1 0 -1.460311 1.100388 -0.601696 8 1 0 -1.382320 1.196689 1.148375 9 6 0 -1.604934 3.114789 0.182166 10 1 0 -2.095125 3.605231 1.019502 11 1 0 -0.539322 3.290856 0.278773 12 6 0 -2.102914 3.702715 -1.114696 13 1 0 -3.152621 3.575257 -1.308723 14 6 0 -1.343513 4.322615 -1.993132 15 1 0 -0.289723 4.463390 -1.835309 16 1 0 -1.743710 4.717071 -2.907797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.073453 1.825261 0.000000 4 C 1.316461 2.092229 2.092022 0.000000 5 H 2.073093 3.042272 2.416262 1.077247 0.000000 6 C 2.508324 2.767417 3.488620 1.509286 2.197288 7 H 2.642350 2.455338 3.713057 2.141436 3.075111 8 H 3.206163 3.526402 4.105659 2.128448 2.516556 9 C 3.570220 3.865213 4.447633 2.537002 2.867212 10 H 3.892803 4.435364 4.596827 2.715611 2.613118 11 H 4.490383 4.658661 5.429431 3.458152 3.805299 12 C 3.700044 3.809363 4.495112 3.096430 3.563833 13 H 3.191763 3.393255 3.807561 2.839909 3.254181 14 C 4.822589 4.725688 5.639761 4.338506 4.872046 15 H 5.541672 5.405723 6.441072 4.933150 5.467696 16 H 5.277538 5.097776 5.993786 5.007020 5.557806 6 7 8 9 10 6 C 0.000000 7 H 1.083634 0.000000 8 H 1.086703 1.754453 0.000000 9 C 1.553142 2.166372 2.159219 0.000000 10 H 2.161915 3.050493 2.515110 1.087176 0.000000 11 H 2.168606 2.534087 2.419171 1.084372 1.751580 12 C 2.534952 2.729141 3.452668 1.508474 2.136437 13 H 2.835440 3.080385 3.850829 2.197753 2.557309 14 C 3.588139 3.511763 4.431928 2.501821 3.186772 15 H 3.901838 3.768535 4.557135 2.760202 3.485090 16 H 4.459495 4.298698 5.382957 3.483452 4.096749 11 12 13 14 15 11 H 0.000000 12 C 2.134526 0.000000 13 H 3.070889 1.075071 0.000000 14 C 2.621603 1.316288 2.073602 0.000000 15 H 2.430325 2.094175 3.043396 1.074802 0.000000 16 H 3.693084 2.091209 2.417810 1.073483 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276028 -0.969596 0.133034 2 1 0 -2.043922 -1.401662 1.089020 3 1 0 -3.007738 -1.486049 -0.458724 4 6 0 -1.696838 0.135298 -0.287464 5 1 0 -1.955200 0.539013 -1.252203 6 6 0 -0.659690 0.916514 0.481931 7 1 0 -0.515757 0.483096 1.464630 8 1 0 -1.010321 1.936414 0.615289 9 6 0 0.702876 0.958171 -0.262334 10 1 0 0.536471 1.326148 -1.271716 11 1 0 1.362860 1.659353 0.236292 12 6 0 1.352444 -0.402182 -0.317031 13 1 0 0.772564 -1.174215 -0.789770 14 6 0 2.537829 -0.683556 0.181271 15 1 0 3.142829 0.061234 0.665484 16 1 0 2.954658 -1.671220 0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080438 1.9301992 1.6595864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660768502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661198 A.U. after 9 cycles Convg = 0.3427D-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 -0.000018206 -0.000009919 0.000002705 2 1 -0.000001075 -0.000000478 -0.000006021 3 1 -0.000000311 0.000006970 -0.000007128 4 6 0.000033717 -0.000021092 0.000014037 5 1 -0.000003459 0.000010048 0.000001222 6 6 -0.000034079 -0.000038329 -0.000002688 7 1 0.000007471 0.000008346 0.000002365 8 1 0.000004646 0.000002476 0.000002369 9 6 0.000011434 0.000056523 -0.000017448 10 1 -0.000001049 -0.000007101 -0.000000085 11 1 -0.000005172 -0.000009187 0.000009178 12 6 -0.000000616 -0.000019891 0.000021601 13 1 -0.000006059 0.000011023 0.000006947 14 6 0.000009818 -0.000008582 -0.000030562 15 1 -0.000000365 0.000016270 0.000004249 16 1 0.000003305 0.000002922 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056523 RMS 0.000015561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043636 RMS 0.000009142 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= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03034 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22849 0.26985 0.28538 0.31572 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.48012104D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86974 0.10240 0.02273 0.00886 -0.00373 Iteration 1 RMS(Cart)= 0.00049147 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R4 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R5 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R6 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R7 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R8 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R9 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R10 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R11 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R12 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R13 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R14 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A2 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A3 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A4 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A5 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A6 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A7 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A8 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A9 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A10 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A11 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A12 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A13 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A14 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A15 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A16 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A17 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A18 1.91529 0.00001 -0.00004 0.00016 0.00013 1.91542 A19 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A20 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A22 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A23 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 D2 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D3 -0.00335 0.00000 0.00004 -0.00007 -0.00004 -0.00338 D4 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D5 -0.07848 0.00000 -0.00060 0.00003 -0.00058 -0.07906 D6 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D7 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D8 3.06850 0.00001 -0.00048 0.00046 -0.00003 3.06847 D9 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D10 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D11 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D12 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D13 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D14 3.07015 0.00001 -0.00018 -0.00028 -0.00045 3.06969 D15 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D16 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D17 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D18 0.87792 -0.00001 -0.00016 -0.00046 -0.00062 0.87729 D19 3.00199 0.00000 -0.00017 -0.00038 -0.00054 3.00145 D20 1.01545 0.00000 0.00067 0.00031 0.00099 1.01644 D21 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D22 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D23 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 D24 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D25 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D26 -0.01104 -0.00001 -0.00013 -0.00018 -0.00032 -0.01136 D27 3.13178 0.00000 -0.00002 0.00017 0.00015 3.13192 D28 -3.13555 -0.00002 -0.00016 -0.00036 -0.00051 -3.13606 D29 0.00727 0.00000 -0.00005 0.00000 -0.00005 0.00722 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.610644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5531 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7797 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8438 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6747 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0243 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3003 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2758 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.064 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8673 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1939 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4634 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6453 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3261 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.775 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5309 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7234 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.738 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5492 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5298 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9606 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7758 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3243 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1917 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8706 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -4.4965 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.783 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 117.2338 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 175.812 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.5256 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -62.4576 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 53.556 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 170.6353 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -67.6641 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 175.9065 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -67.0142 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 54.6864 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -66.7784 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 50.301 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 172.0015 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 58.1813 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -120.8781 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -62.4122 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 118.5285 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 179.6442 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 0.5848 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6328 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.4375 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6537 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.4166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.056862 0.617073 -0.522058 2 1 0 -3.603047 0.213508 -1.408427 3 1 0 -5.108076 0.437053 -0.400215 4 6 0 -3.360108 1.292337 0.367673 5 1 0 -3.849771 1.681963 1.244532 6 6 0 -1.883694 1.589269 0.267790 7 1 0 -1.460311 1.100388 -0.601696 8 1 0 -1.382320 1.196689 1.148375 9 6 0 -1.604934 3.114789 0.182166 10 1 0 -2.095125 3.605231 1.019502 11 1 0 -0.539322 3.290856 0.278773 12 6 0 -2.102914 3.702715 -1.114696 13 1 0 -3.152621 3.575257 -1.308723 14 6 0 -1.343513 4.322615 -1.993132 15 1 0 -0.289723 4.463390 -1.835309 16 1 0 -1.743710 4.717071 -2.907797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.073453 1.825261 0.000000 4 C 1.316461 2.092229 2.092022 0.000000 5 H 2.073093 3.042272 2.416262 1.077247 0.000000 6 C 2.508324 2.767417 3.488620 1.509286 2.197288 7 H 2.642350 2.455338 3.713057 2.141436 3.075111 8 H 3.206163 3.526402 4.105659 2.128448 2.516556 9 C 3.570220 3.865213 4.447633 2.537002 2.867212 10 H 3.892803 4.435364 4.596827 2.715611 2.613118 11 H 4.490383 4.658661 5.429431 3.458152 3.805299 12 C 3.700044 3.809363 4.495112 3.096430 3.563833 13 H 3.191763 3.393255 3.807561 2.839909 3.254181 14 C 4.822589 4.725688 5.639761 4.338506 4.872046 15 H 5.541672 5.405723 6.441072 4.933150 5.467696 16 H 5.277538 5.097776 5.993786 5.007020 5.557806 6 7 8 9 10 6 C 0.000000 7 H 1.083634 0.000000 8 H 1.086703 1.754453 0.000000 9 C 1.553142 2.166372 2.159219 0.000000 10 H 2.161915 3.050493 2.515110 1.087176 0.000000 11 H 2.168606 2.534087 2.419171 1.084372 1.751580 12 C 2.534952 2.729141 3.452668 1.508474 2.136437 13 H 2.835440 3.080385 3.850829 2.197753 2.557309 14 C 3.588139 3.511763 4.431928 2.501821 3.186772 15 H 3.901838 3.768535 4.557135 2.760202 3.485090 16 H 4.459495 4.298698 5.382957 3.483452 4.096749 11 12 13 14 15 11 H 0.000000 12 C 2.134526 0.000000 13 H 3.070889 1.075071 0.000000 14 C 2.621603 1.316288 2.073602 0.000000 15 H 2.430325 2.094175 3.043396 1.074802 0.000000 16 H 3.693084 2.091209 2.417810 1.073483 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276028 -0.969596 0.133034 2 1 0 -2.043922 -1.401662 1.089020 3 1 0 -3.007738 -1.486049 -0.458724 4 6 0 -1.696838 0.135298 -0.287464 5 1 0 -1.955200 0.539013 -1.252203 6 6 0 -0.659690 0.916514 0.481931 7 1 0 -0.515757 0.483096 1.464630 8 1 0 -1.010321 1.936414 0.615289 9 6 0 0.702876 0.958171 -0.262334 10 1 0 0.536471 1.326148 -1.271716 11 1 0 1.362860 1.659353 0.236292 12 6 0 1.352444 -0.402182 -0.317031 13 1 0 0.772564 -1.174215 -0.789770 14 6 0 2.537829 -0.683556 0.181271 15 1 0 3.142829 0.061234 0.665484 16 1 0 2.954658 -1.671220 0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080438 1.9301992 1.6595864 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195653 0.399413 0.395994 0.541972 -0.041053 -0.078910 2 H 0.399413 0.464950 -0.021368 -0.054382 0.002299 -0.001787 3 H 0.395994 -0.021368 0.466345 -0.051580 -0.002096 0.002580 4 C 0.541972 -0.054382 -0.051580 5.288933 0.397754 0.270173 5 H -0.041053 0.002299 -0.002096 0.397754 0.460386 -0.040623 6 C -0.078910 -0.001787 0.002580 0.270173 -0.040623 5.455954 7 H 0.001851 0.002248 0.000054 -0.048867 0.002209 0.388738 8 H 0.001058 0.000055 -0.000063 -0.048694 -0.000653 0.386859 9 C 0.000618 0.000001 -0.000071 -0.091484 0.000039 0.248828 10 H 0.000180 0.000006 0.000000 -0.001454 0.001978 -0.048720 11 H -0.000048 0.000000 0.000001 0.003526 -0.000037 -0.037506 12 C 0.000108 0.000066 0.000002 -0.000178 0.000154 -0.090468 13 H 0.001674 0.000050 0.000035 0.004264 0.000078 -0.001729 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001851 0.001058 0.000618 0.000180 -0.000048 0.000108 2 H 0.002248 0.000055 0.000001 0.000006 0.000000 0.000066 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000002 4 C -0.048867 -0.048694 -0.091484 -0.001454 0.003526 -0.000178 5 H 0.002209 -0.000653 0.000039 0.001978 -0.000037 0.000154 6 C 0.388738 0.386859 0.248828 -0.048720 -0.037506 -0.090468 7 H 0.489429 -0.021919 -0.041343 0.003157 -0.000747 -0.000313 8 H -0.021919 0.503814 -0.044838 -0.000460 -0.002191 0.004086 9 C -0.041343 -0.044838 5.462642 0.383749 0.393969 0.265666 10 H 0.003157 -0.000460 0.383749 0.514265 -0.023284 -0.048376 11 H -0.000747 -0.002191 0.393969 -0.023284 0.491677 -0.050619 12 C -0.000313 0.004086 0.265666 -0.048376 -0.050619 5.290744 13 H 0.000339 0.000020 -0.039525 -0.000047 0.002173 0.394983 14 C 0.000861 -0.000026 -0.080368 0.000662 0.001973 0.544566 15 H 0.000046 -0.000001 -0.001841 0.000083 0.002397 -0.054823 16 H -0.000011 0.000001 0.002671 -0.000066 0.000058 -0.051777 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004264 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001729 0.000544 0.000013 -0.000070 7 H 0.000339 0.000861 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039525 -0.080368 -0.001841 0.002671 10 H -0.000047 0.000662 0.000083 -0.000066 11 H 0.002173 0.001973 0.002397 0.000058 12 C 0.394983 0.544566 -0.054823 -0.051777 13 H 0.441859 -0.038967 0.002189 -0.001941 14 C -0.038967 5.195736 0.399802 0.396780 15 H 0.002189 0.399802 0.472544 -0.021970 16 H -0.001941 0.396780 -0.021970 0.467845 Mulliken atomic charges: 1 1 C -0.418563 2 H 0.208445 3 H 0.210167 4 C -0.210180 5 H 0.219565 6 C -0.453875 7 H 0.224268 8 H 0.222954 9 C -0.458712 10 H 0.218325 11 H 0.218661 12 C -0.203821 13 H 0.234545 14 C -0.421820 15 H 0.201564 16 H 0.208478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000049 4 C 0.009385 6 C -0.006653 9 C -0.021726 12 C 0.030724 14 C -0.011778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= -0.0513 Tot= 0.3409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= 0.8906 XZ= 2.1000 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= 0.8906 XZ= 2.1000 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7451 YYY= -0.4717 ZZZ= -0.0842 XYY= 0.1318 XXY= -4.9280 XXZ= 1.0574 XZZ= -4.0090 YZZ= 0.8158 YYZ= 0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8324 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2330 XXXZ= 30.2735 YYYX= -2.8125 YYYZ= 1.4230 ZZZX= 2.5768 ZZZY= -2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= 1.2983 YYXZ= -0.0228 ZZXY= 3.3569 N-N= 2.176660768502D+02 E-N=-9.735491331661D+02 KE= 2.312812571500D+02 1|1|UNPC-CHWS-123|FOpt|RHF|3-21G|C6H10|YY2809|03-Nov-2011|0||# opt hf/ 3-21g geom=connectivity||cope_react_gauche||0,1|C,-4.0568624267,0.6170 729262,-0.5220577954|H,-3.6030467089,0.2135081415,-1.4084270171|H,-5.1 080756251,0.4370530494,-0.4002149148|C,-3.3601076483,1.2923367916,0.36 76728612|H,-3.8497712185,1.6819627641,1.2445316174|C,-1.8836937279,1.5 892687285,0.2677902339|H,-1.4603114768,1.1003883439,-0.6016964433|H,-1 .3823198419,1.1966886208,1.1483749706|C,-1.604934327,3.1147888554,0.18 21664383|H,-2.0951246258,3.6052314002,1.0195016008|H,-0.5393220173,3.2 908556799,0.2787733042|C,-2.1029136511,3.7027154301,-1.1146957135|H,-3 .1526207298,3.5752573616,-1.308723113|C,-1.3435134396,4.3226147151,-1. 9931316474|H,-0.2897227944,4.4633898688,-1.8353089947|H,-1.7437100309, 4.7170711031,-2.9077966573||Version=IA32W-G09RevB.01|State=1-A|HF=-231 .6926612|RMSD=3.427e-009|RMSF=1.556e-005|Dipole=0.0238901,-0.040236,0. 1256715|Quadrupole=1.3814668,-2.1727849,0.7913181,0.2967402,0.1339202, 0.3730422|PG=C01 [X(C6H10)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 12:32:03 2011.