Entering Link 1 = C:\G09W\l1.exe PID= 2220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\15_HEXADIENE\15_HEXADIENE_GAUCHE_ 3.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; --------------------- 1,5-hexadiene gauche3 --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.5049 0.28297 -0.07027 C 0.03472 0.28311 -0.03595 H -1.86529 1.27781 0.08882 H -1.84038 -0.0698 -1.02311 C 0.55342 -1.14871 -0.26493 H 0.40857 0.92528 -0.80586 H 0.3702 0.63588 0.91689 C 1.72551 -1.5417 0.29034 H -0.01162 -1.83327 -0.86245 H 2.0859 -2.53654 0.13124 H 2.29054 -0.85714 0.88785 C -2.04297 -0.64128 1.03781 C -3.24032 -0.37979 1.61621 H -1.47146 -1.4899 1.35103 H -3.61418 -1.02196 2.38611 H -3.81184 0.46883 1.30299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.54 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3552 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,5,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,5,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,5,9) 120.0 estimate D2E/DX2 ! ! A16 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(5,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -180.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,5,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,2,5,9) 30.0 estimate D2E/DX2 ! ! D18 D(6,2,5,8) 90.0 estimate D2E/DX2 ! ! D19 D(6,2,5,9) -90.0 estimate D2E/DX2 ! ! D20 D(7,2,5,8) -30.0 estimate D2E/DX2 ! ! D21 D(7,2,5,9) 150.0 estimate D2E/DX2 ! ! D22 D(2,5,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,5,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,5,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,5,8,11) -180.0 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504900 0.282971 -0.070273 2 6 0 0.034718 0.283114 -0.035955 3 1 0 -1.865293 1.277810 0.088823 4 1 0 -1.840383 -0.069796 -1.023114 5 6 0 0.553416 -1.148711 -0.264934 6 1 0 0.408575 0.925285 -0.805856 7 1 0 0.370202 0.635880 0.916886 8 6 0 1.725507 -1.541699 0.290340 9 1 0 -0.011617 -1.833266 -0.862448 10 1 0 2.085901 -2.536537 0.131243 11 1 0 2.290539 -0.857144 0.887854 12 6 0 -2.042974 -0.641276 1.037808 13 6 0 -3.240323 -0.379792 1.616211 14 1 0 -1.471462 -1.489902 1.351031 15 1 0 -3.614179 -1.021963 2.386113 16 1 0 -3.811835 0.468832 1.302987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 C 2.514809 1.540000 3.444314 2.732978 0.000000 6 H 2.148263 1.070000 2.468846 2.468846 2.148263 7 H 2.148263 1.070000 2.468846 3.024610 2.148263 8 C 3.727598 2.509019 4.569911 4.075197 1.355200 9 H 2.708485 2.272510 3.744306 2.545589 1.070000 10 H 4.569911 3.490808 5.492084 4.778395 2.105120 11 H 4.077159 2.691159 4.739981 4.619116 2.105120 12 C 1.540000 2.514809 2.148263 2.148263 2.948875 13 C 2.509019 3.727598 2.640315 3.003658 4.303765 14 H 2.272510 2.708485 3.067328 2.790944 2.613022 15 H 3.490808 4.569910 3.691218 3.959267 4.940947 16 H 2.691159 4.077159 2.432625 3.096367 4.912254 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.003658 2.640315 0.000000 9 H 2.790944 3.067328 2.105120 0.000000 10 H 3.959267 3.691219 1.070000 2.425200 0.000000 11 H 3.096368 2.432624 1.070000 3.052261 1.853294 12 C 3.444314 2.732978 3.946000 3.026256 4.632654 13 C 4.569911 3.815302 5.269480 4.322138 5.935093 14 H 3.744306 2.845902 3.368733 2.673674 3.903609 15 H 5.492083 4.558767 5.759742 4.918314 6.314212 16 H 4.739982 4.203143 5.977445 4.942714 6.722241 11 12 13 14 15 11 H 0.000000 12 C 4.341477 0.000000 13 C 5.599000 1.355200 0.000000 14 H 3.842860 1.070000 2.105120 0.000000 15 H 6.094066 2.105120 1.070000 2.425200 0.000000 16 H 6.258556 2.105120 1.070000 3.052261 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 0.745134 0.919490 0.228780 2 6 0 -0.692824 0.932272 -0.322322 3 1 0 1.335756 1.638920 -0.298938 4 1 0 0.730205 1.165111 1.270100 5 6 0 -1.542877 -0.103170 0.437197 6 1 0 -1.116232 1.906204 -0.191628 7 1 0 -0.677895 0.686651 -1.363642 8 6 0 -2.577954 -0.717780 -0.185248 9 1 0 -1.316252 -0.337335 1.456367 10 1 0 -3.168576 -1.437210 0.342470 11 1 0 -2.804579 -0.483615 -1.204418 12 6 0 1.354526 -0.482245 0.040679 13 6 0 2.690451 -0.621743 -0.139352 14 1 0 0.723152 -1.346037 0.052129 15 1 0 3.113859 -1.595675 -0.270048 16 1 0 3.321825 0.242049 -0.150799 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949560 1.7598772 1.5583797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8553166008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680690659 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 5.448924 0.248611 0.395193 0.384550 -0.088569 -0.042987 2 C 0.248611 5.446335 -0.039105 -0.046765 0.272556 0.387249 3 H 0.395193 -0.039105 0.480606 -0.021844 0.003823 -0.001541 4 H 0.384550 -0.046765 -0.021844 0.502964 -0.002003 -0.001435 5 C -0.088569 0.272556 0.003823 -0.002003 5.307826 -0.046075 6 H -0.042987 0.387249 -0.001541 -0.001435 -0.046075 0.490427 7 H -0.042144 0.389456 -0.001289 0.003274 -0.046859 -0.021378 8 C 0.002681 -0.084069 -0.000063 0.000031 0.537397 -0.001143 9 H -0.002099 -0.032774 0.000029 0.001851 0.397992 0.001007 10 H -0.000076 0.002611 0.000001 0.000001 -0.051294 -0.000058 11 H 0.000019 -0.001363 0.000001 0.000002 -0.054026 0.000254 12 C 0.270990 -0.089802 -0.045176 -0.048435 -0.005981 0.004117 13 C -0.084349 0.002707 -0.000328 -0.001252 0.000104 -0.000049 14 H -0.031507 -0.004335 0.001549 0.001099 0.004838 0.000094 15 H 0.002630 -0.000074 0.000062 -0.000062 0.000000 0.000000 16 H -0.001385 0.000004 0.001607 0.000284 -0.000002 0.000000 7 8 9 10 11 12 1 C -0.042144 0.002681 -0.002099 -0.000076 0.000019 0.270990 2 C 0.389456 -0.084069 -0.032774 0.002611 -0.001363 -0.089802 3 H -0.001289 -0.000063 0.000029 0.000001 0.000001 -0.045176 4 H 0.003274 0.000031 0.001851 0.000001 0.000002 -0.048435 5 C -0.046859 0.537397 0.397992 -0.051294 -0.054026 -0.005981 6 H -0.021378 -0.001143 0.001007 -0.000058 0.000254 0.004117 7 H 0.484241 -0.000018 0.001736 0.000058 0.001619 -0.000067 8 C -0.000018 5.214323 -0.038507 0.393950 0.400032 -0.000387 9 H 0.001736 -0.038507 0.443255 -0.001271 0.001957 0.000127 10 H 0.000058 0.393950 -0.001271 0.464194 -0.018763 -0.000002 11 H 0.001619 0.400032 0.001957 -0.018763 0.461016 -0.000002 12 C -0.000067 -0.000387 0.000127 -0.000002 -0.000002 5.311986 13 C 0.000188 0.000012 -0.000025 0.000000 0.000000 0.538754 14 H 0.000496 0.000844 0.000157 0.000027 0.000012 0.394423 15 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.051284 16 H 0.000009 0.000000 0.000000 0.000000 0.000000 -0.054627 13 14 15 16 1 C -0.084349 -0.031507 0.002630 -0.001385 2 C 0.002707 -0.004335 -0.000074 0.000004 3 H -0.000328 0.001549 0.000062 0.001607 4 H -0.001252 0.001099 -0.000062 0.000284 5 C 0.000104 0.004838 0.000000 -0.000002 6 H -0.000049 0.000094 0.000000 0.000000 7 H 0.000188 0.000496 -0.000003 0.000009 8 C 0.000012 0.000844 0.000000 0.000000 9 H -0.000025 0.000157 0.000000 0.000000 10 H 0.000000 0.000027 0.000000 0.000000 11 H 0.000000 0.000012 0.000000 0.000000 12 C 0.538754 0.394423 -0.051284 -0.054627 13 C 5.212627 -0.036862 0.394393 0.400392 14 H -0.036862 0.428356 -0.001150 0.001878 15 H 0.394393 -0.001150 0.465251 -0.019057 16 H 0.400392 0.001878 -0.019057 0.465645 Mulliken atomic charges: 1 1 C -0.460480 2 C -0.451244 3 H 0.226477 4 H 0.227743 5 C -0.229727 6 H 0.231518 7 H 0.230682 8 C -0.425081 9 H 0.226565 10 H 0.210623 11 H 0.209243 12 C -0.224634 13 C -0.426312 14 H 0.240081 15 H 0.209293 16 H 0.205252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006260 2 C 0.010957 5 C -0.003161 8 C -0.005215 12 C 0.015448 13 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= -4.2056 XZZ= -6.1301 YZZ= 1.1361 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= 3.4500 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= -4.5381 ZZXY= 4.7563 N-N= 2.158553166008D+02 E-N=-9.698064475359D+02 KE= 2.311302372409D+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 0.010860052 -0.016980445 0.022583629 2 6 -0.011204453 -0.025709830 -0.012100870 3 1 -0.006472934 0.007636869 -0.000145818 4 1 -0.003332790 -0.002337150 -0.010577744 5 6 0.052282162 0.006205165 0.029926653 6 1 0.005006448 0.007321906 -0.007321078 7 1 0.004657629 0.003677368 0.006995873 8 6 -0.047707496 0.007727541 -0.024739508 9 1 -0.003663009 0.001346573 -0.003455243 10 1 0.005388849 -0.000698883 0.002116579 11 1 0.004016088 -0.002222516 0.002490435 12 6 -0.052310305 0.028235554 0.010283144 13 6 0.048610315 -0.016008979 -0.018311728 14 1 0.003635422 -0.000642078 -0.002457640 15 1 -0.005189736 0.001544336 0.001717400 16 1 -0.004576243 0.000904569 0.002995914 ------------------------------------------------------------------- Cartesian Forces: Max 0.052310305 RMS 0.018070890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770003 RMS 0.009151991 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=-1.56859214D-02 EMin= 2.36824078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654498 RMS(Int)= 0.00205097 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 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R2 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R3 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R4 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R5 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R6 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R7 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R8 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R9 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R12 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R13 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A2 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A3 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A4 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A5 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A6 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A7 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A8 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A9 1.91063 -0.00293 0.00000 -0.00604 -0.00627 1.90436 A10 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A11 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A12 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A13 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A14 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A15 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A16 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A17 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A18 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A19 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A20 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D2 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D3 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D4 -1.04720 -0.00066 0.00000 0.01928 0.01923 -1.02796 D5 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D6 3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D7 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D8 3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D9 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D10 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D11 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D12 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D13 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D14 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D15 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D16 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D17 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D18 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 D19 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D20 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D21 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D22 -3.14159 0.00080 0.00000 0.02100 0.02110 -3.12049 D23 0.00000 0.00084 0.00000 0.02208 0.02217 0.02218 D24 0.00000 0.00043 0.00000 0.00772 0.00762 0.00762 D25 -3.14159 0.00047 0.00000 0.00879 0.00869 -3.13290 D26 -3.14159 -0.00024 0.00000 -0.00528 -0.00526 3.13634 D27 0.00000 -0.00039 0.00000 -0.00887 -0.00886 -0.00885 D28 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 D29 -3.14159 -0.00046 0.00000 -0.01126 -0.01128 3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.207999 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519907 0.239986 -0.056243 2 6 0 0.035112 0.246935 -0.034101 3 1 0 -1.892345 1.249253 0.065225 4 1 0 -1.854495 -0.129836 -1.020198 5 6 0 0.636662 -1.133268 -0.271806 6 1 0 0.402711 0.914454 -0.807237 7 1 0 0.374153 0.617615 0.924376 8 6 0 1.763115 -1.542795 0.267719 9 1 0 0.098451 -1.788683 -0.930927 10 1 0 2.160373 -2.517094 0.057692 11 1 0 2.315859 -0.910741 0.935543 12 6 0 -2.120200 -0.612550 1.055138 13 6 0 -3.269425 -0.345888 1.634745 14 1 0 -1.556709 -1.470059 1.366774 15 1 0 -3.659612 -0.975080 2.411259 16 1 0 -3.847852 0.511555 1.348754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555193 0.000000 3 H 1.082628 2.174764 0.000000 4 H 1.085324 2.164477 1.755410 0.000000 5 C 2.565752 1.524246 3.490827 2.787979 0.000000 6 H 2.171488 1.085564 2.478016 2.496172 2.129456 7 H 2.166029 1.082142 2.504819 3.050725 2.136669 8 C 3.749866 2.506037 4.604228 4.091734 1.314419 9 H 2.738550 2.225320 3.766251 2.563931 1.074095 10 H 4.599884 3.487838 5.532626 4.793747 2.084524 11 H 4.125642 2.735367 4.809575 4.671894 2.080124 12 C 1.523922 2.563304 2.120886 2.147239 3.103581 13 C 2.502699 3.749194 2.627588 3.016195 4.417286 14 H 2.224992 2.728445 3.033371 2.753636 2.758487 15 H 3.484723 4.596096 3.684395 3.968348 5.067724 16 H 2.732599 4.130342 2.452683 3.161770 5.044058 6 7 8 9 10 6 H 0.000000 7 H 1.757104 0.000000 8 C 3.007374 2.650997 0.000000 9 H 2.723016 3.050973 2.065991 0.000000 10 H 3.951328 3.710543 1.072933 2.399890 0.000000 11 H 3.166821 2.471077 1.072850 3.028431 1.837163 12 C 3.487874 2.784277 4.070076 3.201587 4.790145 13 C 4.586537 3.835182 5.350496 4.472910 6.056727 14 H 3.775123 2.877903 3.497777 2.849651 4.077582 15 H 5.516478 4.584622 5.858586 5.094624 6.464465 16 H 4.783086 4.244605 6.072227 5.105032 6.851155 11 12 13 14 15 11 H 0.000000 12 C 4.447678 0.000000 13 C 5.657150 1.314447 0.000000 14 H 3.936443 1.072362 2.066147 0.000000 15 H 6.155334 2.083334 1.072894 2.399615 0.000000 16 H 6.339165 2.081972 1.073116 3.029267 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 0.750654 0.885692 0.225357 2 6 0 -0.701315 0.892582 -0.331747 3 1 0 1.346225 1.624615 -0.295577 4 1 0 0.723357 1.153908 1.276662 5 6 0 -1.621898 -0.074758 0.403171 6 1 0 -1.116776 1.891316 -0.240247 7 1 0 -0.679512 0.628337 -1.380904 8 6 0 -2.618113 -0.713524 -0.168870 9 1 0 -1.435030 -0.218938 1.451013 10 1 0 -3.253799 -1.371678 0.391416 11 1 0 -2.821170 -0.593197 -1.215434 12 6 0 1.437901 -0.464320 0.059534 13 6 0 2.731095 -0.602340 -0.131178 14 1 0 0.813335 -1.334994 0.102020 15 1 0 3.176761 -1.572362 -0.238609 16 1 0 3.376671 0.252989 -0.187941 --------------------------------------------------------------------- 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3570844854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688923494 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 0.003588828 -0.004519969 0.005810562 2 6 -0.003679814 -0.006611008 -0.000545465 3 1 0.000965375 0.001807774 -0.003476366 4 1 -0.000101186 -0.000310225 -0.000893976 5 6 -0.003541148 0.004942538 0.001855360 6 1 -0.001870134 0.001760602 0.000026300 7 1 0.001174676 0.002304737 0.000260555 8 6 -0.001572755 -0.001031045 0.000102830 9 1 -0.001533637 0.000622217 -0.002666438 10 1 0.001932489 0.000490258 0.001062536 11 1 0.002606062 -0.001466922 0.001339070 12 6 0.003118751 0.003299279 -0.004143660 13 6 0.001579885 -0.000631085 0.000732907 14 1 0.002055132 -0.002168351 -0.001300332 15 1 -0.002033244 0.001150300 0.000094664 16 1 -0.002689281 0.000360900 0.001741451 ------------------------------------------------------------------- Cartesian Forces: Max 0.006611008 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006458594 RMS 0.002010561 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=-2.83714685D-03 EMin= 2.33992151D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213021 RMS(Int)= 0.00671693 Iteration 2 RMS(Cart)= 0.00896401 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 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R2 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R3 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R4 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R5 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R6 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R7 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R8 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R9 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R10 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R11 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R12 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R13 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R14 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R15 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 A1 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A2 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A3 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A4 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A5 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A6 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A7 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A8 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A9 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A10 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A11 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A12 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A13 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A14 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A15 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A16 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A17 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A18 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A19 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A20 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A22 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A23 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D2 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D3 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D4 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D5 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D6 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D7 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D8 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D9 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D10 2.58723 -0.00080 -0.00121 -0.11247 -0.11374 2.47349 D11 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D12 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D13 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D14 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D15 1.56580 -0.00118 -0.00020 -0.13341 -0.13358 1.43221 D16 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D17 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D18 1.59625 0.00162 0.00100 0.18062 0.18174 1.77799 D19 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D20 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27641 D21 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D22 -3.12049 0.00039 0.00083 0.01673 0.01761 -3.10288 D23 0.02218 0.00033 0.00087 0.01445 0.01538 0.03755 D24 0.00762 0.00020 0.00030 0.00450 0.00475 0.01237 D25 -3.13290 0.00013 0.00034 0.00223 0.00252 -3.13038 D26 3.13634 -0.00033 -0.00021 -0.01452 -0.01477 3.12156 D27 -0.00885 -0.00019 -0.00035 -0.00998 -0.01038 -0.01923 D28 -0.00768 -0.00014 -0.00030 -0.00196 -0.00221 -0.00989 D29 3.13032 -0.00001 -0.00044 0.00257 0.00218 3.13250 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.420760 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 -1.527698 0.212839 -0.102046 2 6 0 0.015424 0.269489 -0.072863 3 1 0 -1.923456 1.221079 -0.035767 4 1 0 -1.844202 -0.199758 -1.057786 5 6 0 0.646669 -1.086880 -0.309935 6 1 0 0.351975 0.955210 -0.847055 7 1 0 0.342098 0.665796 0.883154 8 6 0 1.677153 -1.562930 0.353710 9 1 0 0.208162 -1.669028 -1.103388 10 1 0 2.107396 -2.518253 0.120909 11 1 0 2.135815 -1.016996 1.158200 12 6 0 -2.091009 -0.627244 1.025767 13 6 0 -3.183862 -0.339037 1.697539 14 1 0 -1.537637 -1.519579 1.261301 15 1 0 -3.551754 -0.977891 2.477665 16 1 0 -3.759184 0.546987 1.497308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544437 0.000000 3 H 1.085156 2.160129 0.000000 4 H 1.088049 2.156032 1.752022 0.000000 5 C 2.541723 1.514731 3.465167 2.747854 0.000000 6 H 2.153909 1.087590 2.430321 2.490291 2.132012 7 H 2.161464 1.085239 2.507088 3.048989 2.141984 8 C 3.692172 2.510193 4.568017 4.031190 1.314894 9 H 2.749058 2.203855 3.746508 2.524486 1.077382 10 H 4.552195 3.490759 5.500447 4.730736 2.090019 11 H 4.064732 2.768866 4.786671 4.628067 2.092334 12 C 1.514933 2.539327 2.138043 2.141227 3.080624 13 C 2.507181 3.706759 2.650836 3.066905 4.388871 14 H 2.204560 2.718963 3.056541 2.685903 2.725290 15 H 3.488489 4.559157 3.715395 4.002580 5.040769 16 H 2.765704 4.097574 2.484877 3.279221 5.034599 6 7 8 9 10 6 H 0.000000 7 H 1.754275 0.000000 8 C 3.088522 2.651397 0.000000 9 H 2.640647 3.068499 2.071792 0.000000 10 H 4.010412 3.719605 1.073287 2.413954 0.000000 11 H 3.330575 2.474846 1.074998 3.042330 1.824979 12 C 3.461184 2.759040 3.940331 3.302242 4.692684 13 C 4.544467 3.755703 5.189726 4.595639 5.935668 14 H 3.760370 2.907277 3.340730 2.943112 3.947671 15 H 5.479940 4.517328 5.674057 5.238185 6.320838 16 H 4.750190 4.148712 5.942501 5.235855 6.760689 11 12 13 14 15 11 H 0.000000 12 C 4.246821 0.000000 13 C 5.389758 1.314789 0.000000 14 H 3.709107 1.076084 2.072207 0.000000 15 H 5.838747 2.089196 1.073348 2.414464 0.000000 16 H 6.108359 2.093795 1.075233 3.043298 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 0.736260 0.909733 0.218081 2 6 0 -0.685627 0.904324 -0.384823 3 1 0 1.342492 1.643400 -0.303244 4 1 0 0.673134 1.219137 1.259299 5 6 0 -1.635336 0.011061 0.386243 6 1 0 -1.070852 1.921346 -0.373787 7 1 0 -0.635443 0.582122 -1.419913 8 6 0 -2.513846 -0.800935 -0.159492 9 1 0 -1.575187 0.088585 1.459148 10 1 0 -3.187918 -1.387243 0.435331 11 1 0 -2.597533 -0.913601 -1.225289 12 6 0 1.399992 -0.449277 0.131060 13 6 0 2.673402 -0.642772 -0.132868 14 1 0 0.756691 -1.292736 0.311888 15 1 0 3.099712 -1.627286 -0.165565 16 1 0 3.345828 0.173470 -0.327074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131786 1.7603037 1.5571543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2941342493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691039403 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 -0.001523862 -0.000030826 0.001914943 2 6 0.001557419 -0.000926901 0.001431275 3 1 -0.000640054 -0.000748194 -0.000824988 4 1 0.000266865 -0.000367590 0.000484617 5 6 -0.001427657 0.002679829 -0.001738470 6 1 -0.000255759 -0.000522074 -0.000003779 7 1 0.000515213 0.000225374 -0.000941990 8 6 0.000753591 -0.001168979 0.001938741 9 1 0.000718411 0.000542290 -0.000761495 10 1 -0.000218892 -0.000286900 0.000341490 11 1 0.000069216 -0.000004636 -0.000423419 12 6 0.001656405 -0.000143060 -0.002414589 13 6 -0.001106075 0.000975775 0.001368228 14 1 -0.000495095 -0.000140757 -0.000678008 15 1 0.000071435 0.000142080 0.000273300 16 1 0.000058839 -0.000225431 0.000034144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679829 RMS 0.001002438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939219 RMS 0.000593403 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=-1.31422856D-03 EMin= 1.53720530D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176017 RMS(Int)= 0.02448771 Iteration 2 RMS(Cart)= 0.04413538 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 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R2 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R3 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R4 2.86281 -0.00146 -0.01095 -0.00214 -0.01310 2.84971 R5 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R6 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R7 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R8 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R9 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R10 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R11 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R12 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R13 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R14 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R15 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 A1 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A2 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A3 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A4 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A5 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A6 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A7 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A8 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A9 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A10 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A11 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A12 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A13 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A14 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A15 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A16 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A17 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A18 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A19 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A20 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A22 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A23 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D2 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D3 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D4 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D5 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D6 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D7 1.12541 0.00019 0.01780 0.02526 0.04305 1.16846 D8 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D9 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D10 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D11 -0.67785 -0.00038 -0.08114 -0.11224 -0.19338 -0.87123 D12 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D13 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D14 -1.69963 -0.00055 -0.07831 -0.13869 -0.21701 -1.91663 D15 1.43221 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D16 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D17 0.76254 0.00064 0.11663 0.13527 0.25190 1.01444 D18 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D19 -1.33827 0.00045 0.12503 0.13012 0.25519 -1.08308 D20 -0.27641 0.00101 0.11522 0.17368 0.28886 0.01246 D21 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D22 -3.10288 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D23 0.03755 -0.00044 0.00991 -0.03649 -0.02659 0.01097 D24 0.01237 -0.00025 0.00306 -0.00577 -0.00270 0.00967 D25 -3.13038 -0.00011 0.00162 0.00240 0.00403 -3.12635 D26 3.12156 0.00037 -0.00952 0.03086 0.02134 -3.14029 D27 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D28 -0.00989 0.00014 -0.00143 0.00117 -0.00026 -0.01015 D29 3.13250 -0.00007 0.00140 -0.01085 -0.00945 3.12305 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.646543 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547568 0.159184 -0.167796 2 6 0 -0.009279 0.305901 -0.125243 3 1 0 -2.003994 1.143499 -0.151001 4 1 0 -1.830006 -0.306768 -1.110010 5 6 0 0.693615 -1.004785 -0.371320 6 1 0 0.293542 1.014953 -0.892407 7 1 0 0.289051 0.719296 0.832769 8 6 0 1.539202 -1.583658 0.456114 9 1 0 0.455860 -1.478022 -1.310755 10 1 0 2.013926 -2.518053 0.223229 11 1 0 1.793680 -1.153858 1.408178 12 6 0 -2.068024 -0.672911 0.977114 13 6 0 -3.047080 -0.320625 1.784230 14 1 0 -1.568154 -1.616030 1.118450 15 1 0 -3.377425 -0.953379 2.586331 16 1 0 -3.561456 0.619062 1.688834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545856 0.000000 3 H 1.085119 2.163590 0.000000 4 H 1.088416 2.158744 1.747354 0.000000 5 C 2.533604 1.507485 3.455540 2.720579 0.000000 6 H 2.155711 1.087656 2.417619 2.510727 2.123895 7 H 2.165185 1.085211 2.530969 3.052474 2.141485 8 C 3.599293 2.511215 4.512229 3.928709 1.317102 9 H 2.828520 2.191843 3.777338 2.576299 1.078434 10 H 4.472666 3.491347 5.448917 4.630672 2.094443 11 H 3.920677 2.780815 4.704382 4.493320 2.097374 12 C 1.508003 2.532132 2.139179 2.132323 3.091126 13 C 2.507819 3.642370 2.641365 3.139759 4.371186 14 H 2.192312 2.769600 3.068625 2.597838 2.776443 15 H 3.488751 4.503646 3.711630 4.059008 5.032266 16 H 2.777464 4.000863 2.466924 3.418861 4.998674 6 7 8 9 10 6 H 0.000000 7 H 1.750333 0.000000 8 C 3.181659 2.647328 0.000000 9 H 2.533039 3.074204 2.075238 0.000000 10 H 4.084911 3.718489 1.073635 2.421227 0.000000 11 H 3.499549 2.470569 1.075134 3.047530 1.820341 12 C 3.452678 2.741327 3.756724 3.500363 4.542599 13 C 4.484184 3.621668 4.938939 4.815505 5.734038 14 H 3.798885 2.997427 3.177326 3.164919 3.800838 15 H 5.426965 4.394981 5.395210 5.491502 6.090904 16 H 4.656237 3.945795 5.691070 5.434530 6.563107 11 12 13 14 15 11 H 0.000000 12 C 3.915339 0.000000 13 C 4.926321 1.316849 0.000000 14 H 3.405800 1.076716 2.075706 0.000000 15 H 5.307406 2.093507 1.073718 2.422238 0.000000 16 H 5.647963 2.099066 1.075497 3.048643 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 0.709620 0.941013 0.238144 2 6 0 -0.672066 0.917930 -0.454736 3 1 0 1.351787 1.658311 -0.262443 4 1 0 0.583206 1.287161 1.262278 5 6 0 -1.683550 0.113376 0.321218 6 1 0 -1.032667 1.940090 -0.545038 7 1 0 -0.566991 0.522334 -1.459795 8 6 0 -2.341276 -0.931284 -0.137958 9 1 0 -1.852135 0.449560 1.331949 10 1 0 -3.055420 -1.462958 0.462052 11 1 0 -2.193785 -1.308265 -1.133972 12 6 0 1.360431 -0.419296 0.247030 13 6 0 2.590822 -0.671635 -0.148639 14 1 0 0.735112 -1.220755 0.601937 15 1 0 3.004164 -1.662239 -0.121756 16 1 0 3.242848 0.096142 -0.525568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824847 1.8768839 1.6236152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2632381008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692401985 A.U. after 13 cycles Convg = 0.4667D-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 -0.003405741 0.000827331 -0.001382234 2 6 0.003434277 0.002585650 0.001214919 3 1 -0.000176778 -0.000517124 0.000681729 4 1 0.000865427 -0.000233181 0.000266089 5 6 0.000239586 -0.001808848 -0.000465811 6 1 -0.000626346 -0.000362222 -0.000140182 7 1 -0.000463886 -0.000730225 -0.000376334 8 6 -0.000433706 -0.000459139 0.000787132 9 1 0.001112245 0.000161328 0.000445753 10 1 -0.000452588 0.000020238 -0.000724062 11 1 -0.000343433 0.000993959 -0.000816175 12 6 0.000179715 -0.000936187 0.001473970 13 6 0.000362634 0.000987601 0.000570503 14 1 -0.001365278 0.000349174 -0.000128953 15 1 0.000549401 -0.000570545 -0.000355862 16 1 0.000524472 -0.000307812 -0.001050481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434277 RMS 0.001065486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002490054 RMS 0.000663719 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=-7.68996861D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367964 RMS(Int)= 0.00379628 Iteration 2 RMS(Cart)= 0.00510208 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 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R2 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R3 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R4 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R5 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R6 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R7 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R8 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R9 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R10 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R11 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R12 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R13 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R14 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R15 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 A1 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A2 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A3 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A4 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A5 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A6 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A7 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A8 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A9 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A10 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A11 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A12 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A13 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A14 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A15 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A16 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A17 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A18 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A19 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A20 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A22 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A23 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 -2.97907 -0.00033 0.01598 0.00480 0.02079 -2.95829 D2 -0.88012 -0.00029 0.01452 0.00688 0.02140 -0.85872 D3 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D4 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D5 1.15489 0.00002 0.01265 0.01389 0.02653 1.18142 D6 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D7 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D8 -3.01577 0.00024 0.01085 0.01815 0.02900 -2.98677 D9 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D10 2.25940 -0.00016 -0.06124 -0.09393 -0.15515 2.10425 D11 -0.87123 -0.00029 -0.05532 -0.11415 -0.16948 -1.04071 D12 0.13076 -0.00012 -0.06377 -0.08558 -0.14934 -0.01858 D13 -2.99987 -0.00025 -0.05785 -0.10580 -0.16367 3.11964 D14 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07318 D15 1.23592 -0.00051 -0.05615 -0.11470 -0.17087 1.06505 D16 -2.12306 0.00014 0.08048 0.01250 0.09296 -2.03010 D17 1.01444 0.00027 0.07206 0.03364 0.10572 1.12015 D18 2.06261 0.00034 0.08142 0.01585 0.09726 2.15987 D19 -1.08308 0.00047 0.07300 0.03700 0.11003 -0.97305 D20 0.01246 -0.00021 0.08263 0.00356 0.08616 0.09862 D21 -3.13323 -0.00008 0.07421 0.02470 0.09893 -3.03431 D22 -3.13620 0.00005 -0.00953 0.01508 0.00552 -3.13068 D23 0.01097 -0.00043 -0.00761 -0.00938 -0.01701 -0.00604 D24 0.00967 -0.00009 -0.00077 -0.00704 -0.00778 0.00189 D25 -3.12635 -0.00056 0.00115 -0.03149 -0.03031 3.12653 D26 -3.14029 -0.00016 0.00610 -0.01782 -0.01169 3.13121 D27 -0.00708 0.00029 0.00348 0.00624 0.00974 0.00266 D28 -0.01015 -0.00001 -0.00008 0.00338 0.00328 -0.00687 D29 3.12305 0.00044 -0.00270 0.02744 0.02471 -3.13542 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.301615 0.001800 NO RMS Displacement 0.093557 0.001200 NO Predicted change in Energy=-2.699254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563717 0.121520 -0.203372 2 6 0 -0.027335 0.316938 -0.134231 3 1 0 -2.049392 1.091209 -0.206136 4 1 0 -1.811206 -0.367737 -1.142989 5 6 0 0.715067 -0.972700 -0.381885 6 1 0 0.261024 1.043088 -0.890084 7 1 0 0.238825 0.726020 0.833742 8 6 0 1.485207 -1.584296 0.492858 9 1 0 0.587662 -1.393652 -1.365648 10 1 0 1.997802 -2.497475 0.256498 11 1 0 1.648576 -1.189640 1.478955 12 6 0 -2.077009 -0.705234 0.948343 13 6 0 -2.965440 -0.295303 1.828166 14 1 0 -1.667139 -1.696787 1.022207 15 1 0 -3.305188 -0.928253 2.625991 16 1 0 -3.401848 0.686107 1.784300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550303 0.000000 3 H 1.084521 2.166422 0.000000 4 H 1.087890 2.160688 1.750129 0.000000 5 C 2.534175 1.508529 3.454395 2.706901 0.000000 6 H 2.156511 1.087087 2.410005 2.519628 2.127868 7 H 2.165683 1.084048 2.539812 3.050639 2.142477 8 C 3.562370 2.509126 4.487796 3.875867 1.316184 9 H 2.876641 2.195616 3.804347 2.618520 1.077600 10 H 4.444663 3.489237 5.428855 4.582891 2.092339 11 H 3.855929 2.771430 4.660126 4.418168 2.093138 12 C 1.507792 2.533371 2.135602 2.135000 3.104309 13 C 2.503141 3.585848 2.626775 3.188301 4.346186 14 H 2.195217 2.842779 3.070483 2.544642 2.858440 15 H 3.484256 4.462471 3.698134 4.092844 5.021130 16 H 2.765560 3.899280 2.440304 3.494246 4.938926 6 7 8 9 10 6 H 0.000000 7 H 1.752883 0.000000 8 C 3.211588 2.647118 0.000000 9 H 2.504108 3.074413 2.072673 0.000000 10 H 4.106901 3.717275 1.073553 2.416253 0.000000 11 H 3.538746 2.464438 1.074630 3.042848 1.823950 12 C 3.450050 2.724832 3.697242 3.595684 4.504982 13 C 4.426087 3.507035 4.822117 4.902178 5.652741 14 H 3.857665 3.088399 3.198460 3.298161 3.828734 15 H 5.382085 4.302186 5.284745 5.595003 6.016532 16 H 4.549329 3.762931 5.541287 5.492155 6.451791 11 12 13 14 15 11 H 0.000000 12 C 3.794230 0.000000 13 C 4.712848 1.315843 0.000000 14 H 3.385230 1.075466 2.073479 0.000000 15 H 5.091541 2.091091 1.073583 2.417845 0.000000 16 H 5.396151 2.095198 1.074961 3.044370 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 0.697189 0.954245 0.267192 2 6 0 -0.657894 0.913339 -0.484815 3 1 0 1.355933 1.666141 -0.218037 4 1 0 0.523452 1.311401 1.279990 5 6 0 -1.702283 0.139138 0.280382 6 1 0 -1.004409 1.934238 -0.624279 7 1 0 -0.509915 0.478888 -1.466912 8 6 0 -2.271285 -0.974996 -0.128619 9 1 0 -1.986005 0.565325 1.228585 10 1 0 -3.017924 -1.478312 0.455949 11 1 0 -2.025773 -1.423984 -1.073586 12 6 0 1.354307 -0.401998 0.314499 13 6 0 2.541362 -0.677658 -0.181842 14 1 0 0.783233 -1.173834 0.799029 15 1 0 2.968844 -1.660085 -0.113460 16 1 0 3.144194 0.067806 -0.668069 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254169 1.9285766 1.6586718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6819656947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602748 A.U. after 12 cycles Convg = 0.7172D-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 -0.001276390 0.000658189 -0.000336320 2 6 0.001122076 0.000825568 0.000210801 3 1 -0.000028327 -0.000013187 0.000424278 4 1 0.000197797 0.000065571 0.000443373 5 6 0.000988462 0.000319949 -0.001043393 6 1 0.000120516 -0.000367130 -0.000009184 7 1 -0.000258396 -0.000384576 -0.000055434 8 6 0.001072644 0.000247446 0.000320611 9 1 -0.000499823 -0.000348974 0.000461446 10 1 -0.000498602 -0.000213635 -0.000032305 11 1 -0.000534230 -0.000040969 0.000013341 12 6 -0.000629584 -0.001475959 -0.001273319 13 6 -0.001016069 0.000196235 0.000194251 14 1 0.000296604 0.000368929 0.000542305 15 1 0.000587058 0.000107849 0.000281087 16 1 0.000356262 0.000054693 -0.000141536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475959 RMS 0.000577470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497834 RMS 0.000332426 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 1.4178D+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=-2.74488891D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520171 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014090 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 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R2 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R3 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R4 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R5 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R6 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R7 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R8 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R9 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R10 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R11 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R12 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R13 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R14 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R15 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 A1 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A2 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A3 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A4 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A5 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A6 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A7 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A8 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A9 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A10 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A11 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A12 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A13 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A14 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A15 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A16 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A17 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A18 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A19 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A20 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A22 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A23 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D2 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D3 1.18544 -0.00004 -0.00386 -0.01033 -0.01419 1.17126 D4 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D5 1.18142 -0.00003 -0.00436 -0.00940 -0.01376 1.16767 D6 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D7 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D8 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D9 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D10 2.10425 -0.00014 0.02753 -0.03824 -0.01073 2.09352 D11 -1.04071 0.00041 0.03195 -0.01441 0.01755 -1.02316 D12 -0.01858 -0.00021 0.02572 -0.03533 -0.00962 -0.02821 D13 3.11964 0.00034 0.03014 -0.01150 0.01865 3.13829 D14 -2.07318 -0.00028 0.02773 -0.04056 -0.01284 -2.08601 D15 1.06505 0.00026 0.03216 -0.01673 0.01544 1.08049 D16 -2.03010 0.00028 -0.00938 0.01040 0.00103 -2.02907 D17 1.12015 -0.00018 -0.01383 -0.00680 -0.02063 1.09952 D18 2.15987 0.00012 -0.01026 0.01021 -0.00005 2.15982 D19 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D20 0.09862 0.00007 -0.00739 0.00381 -0.00357 0.09505 D21 -3.03431 -0.00038 -0.01184 -0.01339 -0.02524 -3.05954 D22 -3.13068 -0.00066 -0.00288 -0.01819 -0.02107 3.13143 D23 -0.00604 0.00015 0.00287 -0.00498 -0.00210 -0.00814 D24 0.00189 -0.00019 0.00175 -0.00027 0.00148 0.00336 D25 3.12653 0.00062 0.00751 0.01294 0.02044 -3.13621 D26 3.13121 0.00083 0.00382 0.02430 0.02810 -3.12388 D27 0.00266 0.00012 -0.00179 0.01372 0.01192 0.01457 D28 -0.00687 0.00026 -0.00081 -0.00055 -0.00134 -0.00821 D29 -3.13542 -0.00046 -0.00641 -0.01113 -0.01752 3.13024 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.050208 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565609 0.128044 -0.209248 2 6 0 -0.026910 0.321630 -0.138557 3 1 0 -2.050873 1.097832 -0.197891 4 1 0 -1.812494 -0.350544 -1.153849 5 6 0 0.713519 -0.971540 -0.380042 6 1 0 0.264060 1.044985 -0.895657 7 1 0 0.236432 0.730113 0.830021 8 6 0 1.479659 -1.579418 0.500807 9 1 0 0.572077 -1.408238 -1.354584 10 1 0 1.976066 -2.504476 0.276853 11 1 0 1.640596 -1.177152 1.484106 12 6 0 -2.077821 -0.712784 0.933696 13 6 0 -2.956631 -0.305423 1.824503 14 1 0 -1.657657 -1.699664 1.007702 15 1 0 -3.278619 -0.937102 2.630533 16 1 0 -3.389904 0.677542 1.788322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552439 0.000000 3 H 1.084481 2.168510 0.000000 4 H 1.087323 2.161237 1.751706 0.000000 5 C 2.536272 1.509582 3.457939 2.713882 0.000000 6 H 2.158617 1.086788 2.418386 2.515202 2.129376 7 H 2.165621 1.083674 2.534479 3.049861 2.141841 8 C 3.562761 2.508490 4.485589 3.884108 1.316200 9 H 2.870829 2.197715 3.807650 2.616332 1.077239 10 H 4.439586 3.488747 5.423859 4.586886 2.091753 11 H 3.853664 2.767663 4.650979 4.423338 2.092079 12 C 1.508533 2.534950 2.135309 2.135289 3.095875 13 C 2.501795 3.581908 2.622899 3.190872 4.332866 14 H 2.197716 2.838815 3.071491 2.552724 2.842265 15 H 3.483287 4.452625 3.694360 4.100624 5.000191 16 H 2.760486 3.892205 2.432013 3.493072 4.925378 6 7 8 9 10 6 H 0.000000 7 H 1.754387 0.000000 8 C 3.211742 2.643469 0.000000 9 H 2.514715 3.075337 2.072554 0.000000 10 H 4.111498 3.714147 1.073456 2.415473 0.000000 11 H 3.534970 2.457063 1.074522 3.041922 1.825319 12 C 3.452636 2.729187 3.687020 3.569572 4.480581 13 C 4.426706 3.500997 4.801657 4.875918 5.618056 14 H 3.853423 3.085929 3.180276 3.261447 3.792862 15 H 5.377105 4.286844 5.252572 5.561563 5.967260 16 H 4.548650 3.751188 5.519439 5.470432 6.418988 11 12 13 14 15 11 H 0.000000 12 C 3.787507 0.000000 13 C 4.691511 1.315973 0.000000 14 H 3.373196 1.075150 2.073259 0.000000 15 H 5.056737 2.090810 1.073489 2.417147 0.000000 16 H 5.370136 2.094028 1.074828 3.043214 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 0.700202 0.961094 0.264998 2 6 0 -0.658650 0.918990 -0.484545 3 1 0 1.362287 1.662969 -0.230092 4 1 0 0.529129 1.328352 1.274020 5 6 0 -1.698722 0.137952 0.281658 6 1 0 -1.008353 1.938944 -0.620596 7 1 0 -0.510451 0.484709 -1.466271 8 6 0 -2.262816 -0.977011 -0.131909 9 1 0 -1.967617 0.547086 1.241214 10 1 0 -2.992112 -1.496253 0.460393 11 1 0 -2.016655 -1.417825 -1.080426 12 6 0 1.349923 -0.399057 0.324380 13 6 0 2.529696 -0.685347 -0.183517 14 1 0 0.771075 -1.168730 0.802382 15 1 0 2.943238 -1.674512 -0.129548 16 1 0 3.131665 0.055534 -0.677465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605449 1.9414713 1.6660452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7723549267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692651966 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 -0.000823210 -0.000447910 -0.000493295 2 6 0.000613926 0.000103781 0.000052141 3 1 0.000069655 -0.000074789 0.000097401 4 1 0.000042842 0.000204118 -0.000041719 5 6 -0.000629694 0.000015405 -0.000089463 6 1 0.000006788 -0.000083315 0.000044597 7 1 0.000011754 -0.000048040 -0.000008682 8 6 0.000005299 -0.000245693 0.000403097 9 1 0.000100832 0.000145852 -0.000093290 10 1 0.000164797 0.000099508 -0.000056306 11 1 0.000138122 0.000068158 -0.000089916 12 6 0.000945362 0.000174424 0.000221728 13 6 -0.000155775 0.000217745 0.000405203 14 1 -0.000208493 -0.000014644 -0.000164410 15 1 -0.000183429 -0.000054483 -0.000108600 16 1 -0.000098777 -0.000060116 -0.000078486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945362 RMS 0.000276750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472061 RMS 0.000133907 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 2.5199D-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=-3.85407834D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419538 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 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R2 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R3 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R4 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R5 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R6 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R7 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R8 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R9 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R10 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R11 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R12 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R13 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R14 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R15 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 A1 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A2 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A3 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A4 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A5 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A6 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A7 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A8 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A9 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A10 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A11 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A12 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A13 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A14 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A15 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A16 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A17 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A18 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A19 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A20 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A22 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A23 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D2 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D3 1.17126 -0.00003 -0.00003 -0.00203 -0.00206 1.16920 D4 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D5 1.16767 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D6 -3.06845 -0.00005 -0.00035 -0.00170 -0.00205 -3.07050 D7 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D8 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D9 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D10 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D11 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D12 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D13 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D14 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D15 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D16 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D17 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D18 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 D19 -0.99477 0.00005 -0.01300 0.00064 -0.01235 -1.00712 D20 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D21 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D22 3.13143 0.00027 0.00700 0.00021 0.00721 3.13865 D23 -0.00814 -0.00006 0.00236 -0.00032 0.00204 -0.00610 D24 0.00336 0.00008 -0.00012 0.00008 -0.00003 0.00333 D25 -3.13621 -0.00024 -0.00476 -0.00044 -0.00520 -3.14142 D26 -3.12388 -0.00031 -0.00774 -0.00027 -0.00801 -3.13189 D27 0.01457 0.00000 -0.00355 0.00059 -0.00295 0.01162 D28 -0.00821 -0.00007 0.00031 0.00114 0.00144 -0.00676 D29 3.13024 0.00024 0.00450 0.00201 0.00650 3.13675 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.053689 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564804 0.130734 -0.203714 2 6 0 -0.024475 0.317503 -0.135334 3 1 0 -2.045302 1.102713 -0.188743 4 1 0 -1.816079 -0.344081 -1.148893 5 6 0 0.710559 -0.978236 -0.378800 6 1 0 0.268968 1.039493 -0.892603 7 1 0 0.242714 0.724084 0.832950 8 6 0 1.492027 -1.578909 0.494103 9 1 0 0.556679 -1.419680 -1.349296 10 1 0 1.989060 -2.502954 0.267410 11 1 0 1.669007 -1.168876 1.471364 12 6 0 -2.078523 -0.708472 0.939965 13 6 0 -2.969809 -0.304297 1.820499 14 1 0 -1.655400 -1.693614 1.018894 15 1 0 -3.298150 -0.936536 2.623520 16 1 0 -3.410583 0.674932 1.775394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553118 0.000000 3 H 1.084364 2.168674 0.000000 4 H 1.087176 2.162138 1.751469 0.000000 5 C 2.537272 1.509467 3.458502 2.716449 0.000000 6 H 2.159429 1.086662 2.419765 2.515429 2.128433 7 H 2.166531 1.083638 2.534212 3.050787 2.141287 8 C 3.571281 2.508455 4.491110 3.894586 1.316609 9 H 2.866502 2.197555 3.805214 2.612863 1.077225 10 H 4.448395 3.488768 5.430008 4.598448 2.092108 11 H 3.866834 2.767432 4.659631 4.437550 2.092384 12 C 1.508700 2.535352 2.134356 2.136582 3.096916 13 C 2.502144 3.589834 2.621343 3.185900 4.340071 14 H 2.198004 2.834916 3.070806 2.558584 2.839555 15 H 3.483791 4.461035 3.692829 4.096173 5.008533 16 H 2.760420 3.904403 2.429984 3.483143 4.935314 6 7 8 9 10 6 H 0.000000 7 H 1.754338 0.000000 8 C 3.205442 2.641851 0.000000 9 H 2.517713 3.075141 2.073246 0.000000 10 H 4.105275 3.712592 1.073448 2.416388 0.000000 11 H 3.524959 2.454624 1.074471 3.042416 1.825296 12 C 3.453173 2.729800 3.702065 3.562417 4.496412 13 C 4.433550 3.514701 4.826173 4.871118 5.642389 14 H 3.850569 3.079395 3.192939 3.252177 3.808129 15 H 5.384435 4.301339 5.281369 5.556653 5.996624 16 H 4.559627 3.773220 5.545907 5.467197 6.444308 11 12 13 14 15 11 H 0.000000 12 C 3.812917 0.000000 13 C 4.731596 1.316468 0.000000 14 H 3.395844 1.075066 2.073751 0.000000 15 H 5.104321 2.091378 1.073488 2.417978 0.000000 16 H 5.412420 2.094310 1.074805 3.043512 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 0.703110 0.957744 0.261730 2 6 0 -0.660131 0.916549 -0.481272 3 1 0 1.362985 1.658635 -0.237429 4 1 0 0.538103 1.325727 1.271340 5 6 0 -1.696874 0.134878 0.288562 6 1 0 -1.011111 1.936370 -0.613981 7 1 0 -0.517436 0.483461 -1.464300 8 6 0 -2.278013 -0.968604 -0.133415 9 1 0 -1.952641 0.536439 1.254868 10 1 0 -3.008777 -1.485878 0.458787 11 1 0 -2.048316 -1.398607 -1.090924 12 6 0 1.352892 -0.402789 0.315656 13 6 0 2.539479 -0.683180 -0.180813 14 1 0 0.772507 -1.175553 0.786565 15 1 0 2.956458 -1.670821 -0.125403 16 1 0 3.145453 0.062645 -0.662213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142156 1.9282355 1.6583025 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6359197685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660800 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 -0.000142356 -0.000033646 0.000111875 2 6 0.000141470 -0.000124364 0.000007307 3 1 0.000036279 0.000024367 -0.000033871 4 1 0.000048493 -0.000017614 -0.000002529 5 6 0.000009665 -0.000014882 0.000197883 6 1 -0.000046595 0.000034158 -0.000035435 7 1 -0.000044346 0.000022423 0.000001489 8 6 -0.000108219 0.000058596 -0.000142136 9 1 0.000007423 0.000005300 -0.000021214 10 1 0.000018825 0.000007913 0.000000086 11 1 -0.000009854 -0.000008592 -0.000003703 12 6 -0.000091013 0.000108362 0.000057473 13 6 0.000135801 -0.000074350 -0.000163072 14 1 0.000023325 0.000001794 0.000010558 15 1 -0.000004980 -0.000000652 -0.000012271 16 1 0.000026082 0.000011188 0.000027559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197883 RMS 0.000069893 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= 5.84D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.84D-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=-2.66239815D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80358 0.14882 0.05457 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00225021 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 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R2 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R3 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R4 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R5 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R6 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R7 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R8 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R9 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R10 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R11 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R12 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R13 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 A1 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A2 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A3 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A4 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A5 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A6 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A7 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A8 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A9 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A10 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A11 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A12 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A13 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A14 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A15 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A16 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A17 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A18 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A19 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A20 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A22 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A23 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 -2.97884 0.00002 0.00105 -0.00035 0.00069 -2.97815 D2 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D3 1.16920 0.00000 0.00094 -0.00052 0.00042 1.16962 D4 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D5 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D6 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D7 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D8 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D9 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D10 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D11 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D12 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D13 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D14 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D15 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D16 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D17 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D18 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 D19 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D20 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D21 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D22 3.13865 0.00002 -0.00014 0.00083 0.00069 3.13933 D23 -0.00610 0.00002 -0.00024 0.00068 0.00044 -0.00566 D24 0.00333 0.00001 -0.00010 0.00012 0.00002 0.00335 D25 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D26 -3.13189 -0.00001 0.00001 0.00011 0.00011 -3.13178 D27 0.01162 -0.00003 0.00000 -0.00057 -0.00058 0.01104 D28 -0.00676 -0.00001 -0.00020 -0.00031 -0.00051 -0.00727 D29 3.13675 -0.00004 -0.00021 -0.00099 -0.00120 3.13555 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007808 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.286444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565207 0.130051 -0.204583 2 6 0 -0.025001 0.317782 -0.135508 3 1 0 -2.046164 1.101825 -0.190539 4 1 0 -1.815353 -0.345519 -1.149682 5 6 0 0.710644 -0.977465 -0.378624 6 1 0 0.267991 1.039939 -0.892851 7 1 0 0.241214 0.724796 0.832858 8 6 0 1.490255 -1.579073 0.495071 9 1 0 0.559311 -1.417506 -1.350181 10 1 0 1.988322 -2.502512 0.268155 11 1 0 1.664875 -1.170383 1.473306 12 6 0 -2.078518 -0.708999 0.939095 13 6 0 -2.967693 -0.304107 1.821162 14 1 0 -1.656428 -1.694674 1.016964 15 1 0 -3.295757 -0.936384 2.624260 16 1 0 -3.406599 0.676037 1.777811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553142 0.000000 3 H 1.084372 2.168606 0.000000 4 H 1.087176 2.161915 1.751580 0.000000 5 C 2.537002 1.509286 3.458152 2.715611 0.000000 6 H 2.159219 1.086703 2.419171 2.515110 2.128448 7 H 2.166372 1.083634 2.534087 3.050493 2.141436 8 C 3.570220 2.508324 4.490383 3.892803 1.316461 9 H 2.867212 2.197288 3.805299 2.613118 1.077247 10 H 4.447633 3.488620 5.429431 4.596827 2.092022 11 H 3.865213 2.767417 4.658661 4.435364 2.092229 12 C 1.508474 2.534952 2.134526 2.136437 3.096430 13 C 2.501821 3.588139 2.621603 3.186772 4.338506 14 H 2.197753 2.835440 3.070889 2.557308 2.839909 15 H 3.483452 4.459495 3.693084 4.096749 5.007020 16 H 2.760202 3.901838 2.430325 3.485090 4.933150 6 7 8 9 10 6 H 0.000000 7 H 1.754453 0.000000 8 C 3.206163 2.642350 0.000000 9 H 2.516556 3.075111 2.073093 0.000000 10 H 4.105659 3.713057 1.073453 2.416262 0.000000 11 H 3.526402 2.455338 1.074460 3.042272 1.825261 12 C 3.452668 2.729141 3.700044 3.563833 4.495112 13 C 4.431928 3.511763 4.822589 4.872046 5.639761 14 H 3.850829 3.080385 3.191763 3.254181 3.807561 15 H 5.382957 4.298698 5.277538 5.557806 5.993787 16 H 4.557135 3.768535 5.541672 5.467696 6.441072 11 12 13 14 15 11 H 0.000000 12 C 3.809363 0.000000 13 C 4.725688 1.316288 0.000000 14 H 3.393255 1.075071 2.073602 0.000000 15 H 5.097776 2.091209 1.073483 2.417810 0.000000 16 H 5.405723 2.094175 1.074802 3.043396 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 0.702876 0.958171 0.262334 2 6 0 -0.659690 0.916514 -0.481931 3 1 0 1.362860 1.659353 -0.236292 4 1 0 0.536471 1.326148 1.271716 5 6 0 -1.696838 0.135298 0.287464 6 1 0 -1.010321 1.936414 -0.615289 7 1 0 -0.515757 0.483096 -1.464630 8 6 0 -2.276028 -0.969596 -0.133034 9 1 0 -1.955200 0.539013 1.252203 10 1 0 -3.007738 -1.486049 0.458724 11 1 0 -2.043922 -1.401662 -1.089020 12 6 0 1.352444 -0.402182 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772564 -1.174215 0.789770 15 1 0 2.954658 -1.671220 -0.125247 16 1 0 3.142829 0.061234 -0.665484 --------------------------------------------------------------------- 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660767288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661198 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 -0.000058556 -0.000008106 0.000011635 2 6 0.000046474 -0.000021626 0.000003177 3 1 0.000011031 -0.000000841 -0.000008543 4 1 0.000007055 0.000001034 0.000000828 5 6 0.000010999 0.000040093 -0.000007089 6 1 -0.000003561 0.000004046 -0.000002068 7 1 -0.000009990 0.000005030 -0.000002439 8 6 0.000015133 -0.000013948 -0.000003679 9 1 -0.000008402 -0.000005968 -0.000002864 10 1 -0.000007104 -0.000003392 0.000006124 11 1 0.000000292 -0.000001804 0.000005857 12 6 0.000020831 0.000008452 -0.000018901 13 6 0.000002710 0.000007046 0.000032354 14 1 -0.000008079 -0.000007825 -0.000008940 15 1 -0.000003832 0.000002173 0.000000776 16 1 -0.000015000 -0.000004364 -0.000006228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058556 RMS 0.000015560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043636 RMS 0.000009141 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 0.03033 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 0.64797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47996174D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86975 0.10239 0.02273 0.00886 -0.00373 Iteration 1 RMS(Cart)= 0.00049144 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 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R2 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R3 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R4 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R5 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R6 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R7 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R8 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R9 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R12 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A2 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A3 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A4 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A5 1.91529 0.00001 -0.00004 0.00016 0.00013 1.91542 A6 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A7 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A8 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A9 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A10 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A11 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A12 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A13 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A14 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A15 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A16 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A17 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A18 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A19 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A20 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D2 -0.87792 0.00001 0.00016 0.00046 0.00062 -0.87729 D3 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D4 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D5 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D6 -3.07015 -0.00001 0.00018 0.00028 0.00045 -3.06969 D7 1.18096 0.00000 0.00014 0.00045 0.00059 1.18155 D8 -3.00199 0.00000 0.00017 0.00038 0.00054 -3.00145 D9 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D10 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D11 -1.01545 0.00000 -0.00067 -0.00031 -0.00099 -1.01644 D12 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D13 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D14 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D15 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D16 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D17 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D18 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 D19 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D20 0.07848 0.00000 0.00060 -0.00003 0.00058 0.07906 D21 -3.06850 -0.00001 0.00048 -0.00046 0.00003 -3.06847 D22 3.13933 -0.00001 -0.00016 -0.00038 -0.00054 3.13880 D23 -0.00566 0.00000 -0.00017 -0.00007 -0.00023 -0.00589 D24 0.00335 0.00000 -0.00004 0.00007 0.00004 0.00338 D25 3.14154 0.00001 -0.00004 0.00038 0.00034 -3.14131 D26 -3.13178 0.00000 0.00002 -0.00017 -0.00015 -3.13192 D27 0.01104 0.00001 0.00013 0.00018 0.00032 0.01136 D28 -0.00727 0.00000 0.00005 0.00000 0.00005 -0.00722 D29 3.13555 0.00002 0.00016 0.00036 0.00051 3.13606 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.610133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5531 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5085 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5093 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0836 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3261 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6453 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.775 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5309 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.738 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7234 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.8673 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.4634 -DE/DX = 0.0 ! ! A9 A(1,2,7) 109.1939 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.064 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.2758 -DE/DX = 0.0 ! ! A12 A(6,2,7) 107.8754 -DE/DX = 0.0 ! ! A13 A(2,5,8) 125.0243 -DE/DX = 0.0 ! ! A14 A(2,5,9) 115.3003 -DE/DX = 0.0 ! ! A15 A(8,5,9) 119.6747 -DE/DX = 0.0 ! ! A16 A(5,8,10) 121.8438 -DE/DX = 0.0 ! ! A17 A(5,8,11) 121.7797 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3762 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.5298 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5492 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -170.6353 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -50.301 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 67.0142 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -53.556 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 66.7784 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -175.9065 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 67.6641 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -172.0015 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -54.6864 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 120.8781 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -58.1813 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -0.5848 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -179.6442 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -118.5285 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 62.4122 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -117.2338 -DE/DX = 0.0 ! ! D17 D(1,2,5,9) 62.4576 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 122.783 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) -57.5256 -DE/DX = 0.0 ! ! D20 D(7,2,5,8) 4.4965 -DE/DX = 0.0 ! ! D21 D(7,2,5,9) -175.812 -DE/DX = 0.0 ! ! D22 D(2,5,8,10) 179.8706 -DE/DX = 0.0 ! ! D23 D(2,5,8,11) -0.3243 -DE/DX = 0.0 ! ! D24 D(9,5,8,10) 0.1917 -DE/DX = 0.0 ! ! D25 D(9,5,8,11) -180.0032 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.4375 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.6328 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4166 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565207 0.130051 -0.204583 2 6 0 -0.025001 0.317782 -0.135508 3 1 0 -2.046164 1.101825 -0.190539 4 1 0 -1.815353 -0.345519 -1.149682 5 6 0 0.710644 -0.977465 -0.378624 6 1 0 0.267991 1.039939 -0.892851 7 1 0 0.241214 0.724796 0.832858 8 6 0 1.490255 -1.579073 0.495071 9 1 0 0.559311 -1.417506 -1.350181 10 1 0 1.988322 -2.502512 0.268155 11 1 0 1.664875 -1.170383 1.473306 12 6 0 -2.078518 -0.708999 0.939095 13 6 0 -2.967693 -0.304107 1.821162 14 1 0 -1.656428 -1.694674 1.016964 15 1 0 -3.295757 -0.936384 2.624260 16 1 0 -3.406599 0.676037 1.777811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553142 0.000000 3 H 1.084372 2.168606 0.000000 4 H 1.087176 2.161915 1.751580 0.000000 5 C 2.537002 1.509286 3.458152 2.715611 0.000000 6 H 2.159219 1.086703 2.419171 2.515110 2.128448 7 H 2.166372 1.083634 2.534087 3.050493 2.141436 8 C 3.570220 2.508324 4.490383 3.892803 1.316461 9 H 2.867212 2.197288 3.805299 2.613118 1.077247 10 H 4.447633 3.488620 5.429431 4.596827 2.092022 11 H 3.865213 2.767417 4.658661 4.435364 2.092229 12 C 1.508474 2.534952 2.134526 2.136437 3.096430 13 C 2.501821 3.588139 2.621603 3.186772 4.338506 14 H 2.197753 2.835440 3.070889 2.557308 2.839909 15 H 3.483452 4.459495 3.693084 4.096749 5.007020 16 H 2.760202 3.901838 2.430325 3.485090 4.933150 6 7 8 9 10 6 H 0.000000 7 H 1.754453 0.000000 8 C 3.206163 2.642350 0.000000 9 H 2.516556 3.075111 2.073093 0.000000 10 H 4.105659 3.713057 1.073453 2.416262 0.000000 11 H 3.526402 2.455338 1.074460 3.042272 1.825261 12 C 3.452668 2.729141 3.700044 3.563833 4.495112 13 C 4.431928 3.511763 4.822589 4.872046 5.639761 14 H 3.850829 3.080385 3.191763 3.254181 3.807561 15 H 5.382957 4.298698 5.277538 5.557806 5.993787 16 H 4.557135 3.768535 5.541672 5.467696 6.441072 11 12 13 14 15 11 H 0.000000 12 C 3.809363 0.000000 13 C 4.725688 1.316288 0.000000 14 H 3.393255 1.075071 2.073602 0.000000 15 H 5.097776 2.091209 1.073483 2.417810 0.000000 16 H 5.405723 2.094175 1.074802 3.043396 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 0.702876 0.958171 0.262334 2 6 0 -0.659690 0.916514 -0.481931 3 1 0 1.362860 1.659353 -0.236292 4 1 0 0.536471 1.326148 1.271716 5 6 0 -1.696838 0.135298 0.287464 6 1 0 -1.010321 1.936414 -0.615289 7 1 0 -0.515757 0.483096 -1.464630 8 6 0 -2.276028 -0.969596 -0.133034 9 1 0 -1.955200 0.539013 1.252203 10 1 0 -3.007738 -1.486049 0.458724 11 1 0 -2.043922 -1.401662 -1.089020 12 6 0 1.352444 -0.402182 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772564 -1.174215 0.789770 15 1 0 2.954658 -1.671220 -0.125247 16 1 0 3.142829 0.061234 -0.665484 --------------------------------------------------------------------- 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 5.462642 0.248828 0.393969 0.383749 -0.091484 -0.044838 2 C 0.248828 5.455954 -0.037506 -0.048720 0.270173 0.386859 3 H 0.393969 -0.037506 0.491677 -0.023284 0.003526 -0.002191 4 H 0.383749 -0.048720 -0.023284 0.514265 -0.001454 -0.000460 5 C -0.091484 0.270173 0.003526 -0.001454 5.288933 -0.048694 6 H -0.044838 0.386859 -0.002191 -0.000460 -0.048694 0.503814 7 H -0.041343 0.388738 -0.000747 0.003157 -0.048867 -0.021919 8 C 0.000618 -0.078910 -0.000048 0.000180 0.541972 0.001058 9 H 0.000039 -0.040623 -0.000037 0.001978 0.397754 -0.000653 10 H -0.000071 0.002580 0.000001 0.000000 -0.051580 -0.000063 11 H 0.000001 -0.001787 0.000000 0.000006 -0.054382 0.000055 12 C 0.265666 -0.090468 -0.050619 -0.048376 -0.000178 0.004086 13 C -0.080368 0.000544 0.001973 0.000662 0.000198 -0.000026 14 H -0.039525 -0.001729 0.002173 -0.000047 0.004264 0.000020 15 H 0.002671 -0.000070 0.000058 -0.000066 0.000001 0.000001 16 H -0.001841 0.000013 0.002397 0.000083 -0.000001 -0.000001 7 8 9 10 11 12 1 C -0.041343 0.000618 0.000039 -0.000071 0.000001 0.265666 2 C 0.388738 -0.078910 -0.040623 0.002580 -0.001787 -0.090468 3 H -0.000747 -0.000048 -0.000037 0.000001 0.000000 -0.050619 4 H 0.003157 0.000180 0.001978 0.000000 0.000006 -0.048376 5 C -0.048867 0.541972 0.397754 -0.051580 -0.054382 -0.000178 6 H -0.021919 0.001058 -0.000653 -0.000063 0.000055 0.004086 7 H 0.489429 0.001851 0.002209 0.000054 0.002248 -0.000313 8 C 0.001851 5.195653 -0.041053 0.395994 0.399413 0.000108 9 H 0.002209 -0.041053 0.460386 -0.002096 0.002299 0.000154 10 H 0.000054 0.395994 -0.002096 0.466345 -0.021368 0.000002 11 H 0.002248 0.399413 0.002299 -0.021368 0.464950 0.000066 12 C -0.000313 0.000108 0.000154 0.000002 0.000066 5.290744 13 C 0.000861 0.000054 0.000000 0.000000 0.000004 0.544566 14 H 0.000339 0.001674 0.000078 0.000035 0.000050 0.394983 15 H -0.000011 0.000000 0.000000 0.000000 0.000000 -0.051777 16 H 0.000046 0.000000 0.000000 0.000000 0.000000 -0.054823 13 14 15 16 1 C -0.080368 -0.039525 0.002671 -0.001841 2 C 0.000544 -0.001729 -0.000070 0.000013 3 H 0.001973 0.002173 0.000058 0.002397 4 H 0.000662 -0.000047 -0.000066 0.000083 5 C 0.000198 0.004264 0.000001 -0.000001 6 H -0.000026 0.000020 0.000001 -0.000001 7 H 0.000861 0.000339 -0.000011 0.000046 8 C 0.000054 0.001674 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544566 0.394983 -0.051777 -0.054823 13 C 5.195736 -0.038967 0.396780 0.399802 14 H -0.038967 0.441859 -0.001941 0.002189 15 H 0.396780 -0.001941 0.467845 -0.021970 16 H 0.399802 0.002189 -0.021970 0.472544 Mulliken atomic charges: 1 1 C -0.458712 2 C -0.453875 3 H 0.218661 4 H 0.218325 5 C -0.210180 6 H 0.222954 7 H 0.224268 8 C -0.418563 9 H 0.219565 10 H 0.210167 11 H 0.208445 12 C -0.203821 13 C -0.421820 14 H 0.234545 15 H 0.208478 16 H 0.201564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 2 C -0.006653 5 C 0.009385 8 C 0.000049 12 C 0.030724 13 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= 2.176660767288D+02 E-N=-9.735491329206D+02 KE= 2.312812571428D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|WX610|28-Oct-2012|0||# opt hf /3-21g geom=connectivity||1,5-hexadiene gauche3||0,1|C,-1.5652071229,0 .130050584,-0.2045832368|C,-0.025000827,0.3177818255,-0.1355075292|H,- 2.046164472,1.101824631,-0.1905391226|H,-1.8153530712,-0.3455191161,-1 .1496816741|C,0.7106435014,-0.977465206,-0.3786242306|H,0.2679909937,1 .0399385988,-0.8928514263|H,0.2412144922,0.7247958714,0.8328584202|C,1 .4902551718,-1.5790726252,0.4950709726|H,0.5593108465,-1.4175063916,-1 .3501808543|H,1.9883215753,-2.5025124505,0.2681551769|H,1.6648748678,- 1.170382942,1.4733062935|C,-2.0785177153,-0.7089991809,0.9390951417|C, -2.9676934414,-0.3041072126,1.8211623257|H,-1.6564280211,-1.6946735345 ,1.0169636283|H,-3.2957573675,-0.9363840366,2.62425965|H,-3.4065990702 ,0.6760371053,1.7778111749||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6926612|RMSD=3.427e-009|RMSF=1.556e-005|Dipole=0.0411953,0.0534637,-0 .1158775|Quadrupole=-1.7235983,0.9192026,0.8043957,-1.2769296,-0.00538 03,-0.1048696|PG=C01 [X(C6H10)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 18:54:58 2012.