Entering Link 1 = C:\G09W\l1.exe PID= 4548. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\1-5hexadiene_trans. chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0925 -0.89016 0.48709 H -0.87459 -1.93306 0.58597 H -0.76092 -0.5457 -0.47015 C -0.36468 -0.10637 1.59504 H -0.58259 0.93653 1.49617 H 0.69049 -0.26023 1.5065 C -0.84191 -0.60213 2.97275 H -1.16031 -1.61625 3.09556 C -2.61115 -0.66871 0.61453 H -3.0464 -0.48565 1.57471 C -3.39631 -0.7057 -0.48943 H -4.45148 -0.55184 -0.40088 H -2.96106 -0.88876 -1.44961 C -0.85859 0.24603 4.0296 H -1.19016 -0.09843 4.98684 H -0.54018 1.26014 3.9068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 90.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -179.9998 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0002 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -179.9999 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 179.9999 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -0.0002 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 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 -1.092495 -0.890157 0.487091 2 1 0 -0.874589 -1.933056 0.585971 3 1 0 -0.760919 -0.545699 -0.470147 4 6 0 -0.364683 -0.106366 1.595045 5 1 0 -0.582590 0.936534 1.496166 6 1 0 0.690488 -0.260225 1.506497 7 6 0 -0.841906 -0.602128 2.972752 8 1 0 -1.160313 -1.616246 3.095556 9 6 0 -2.611153 -0.668714 0.614534 10 1 0 -3.046403 -0.485653 1.574714 11 6 0 -3.396311 -0.705700 -0.489426 12 1 0 -4.451482 -0.551842 -0.400878 13 1 0 -2.961061 -0.888759 -1.449607 14 6 0 -0.858585 0.246025 4.029599 15 1 0 -1.190160 -0.098434 4.986838 16 1 0 -0.540179 1.260144 3.906796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 2.708485 2.545589 3.744306 2.272510 3.067328 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 3.067328 2.708485 2.845902 11 C 2.509019 3.003658 2.640315 3.727598 3.815302 12 H 3.490808 3.959266 3.691219 4.569911 4.558768 13 H 2.691159 3.096369 2.432624 4.077158 4.203141 14 C 3.727598 4.075197 4.569911 2.509019 2.640315 15 H 4.569911 4.778395 5.492084 3.490808 3.691219 16 H 4.077159 4.619116 4.739981 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 3.444314 2.948875 3.026256 0.000000 10 H 3.744306 2.613022 2.673674 1.070000 0.000000 11 C 4.569911 4.303765 4.322138 1.355200 2.105120 12 H 5.492084 4.940947 4.918313 2.105120 2.425200 13 H 4.739981 4.912254 4.942715 2.105120 3.052261 14 C 3.003658 1.355200 2.105120 3.946000 3.368733 15 H 3.959266 2.105120 2.425200 4.632655 3.903610 16 H 3.096368 2.105120 3.052261 4.341476 3.842859 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.269480 5.759743 5.977444 0.000000 15 H 5.935094 6.314214 6.722242 1.070000 0.000000 16 H 5.598999 6.094066 6.258554 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745134 0.919489 0.228780 2 1 0 0.730205 1.165110 1.270100 3 1 0 1.335756 1.638920 -0.298937 4 6 0 -0.692824 0.932272 -0.322322 5 1 0 -0.677895 0.686651 -1.363642 6 1 0 -1.116232 1.906204 -0.191628 7 6 0 -1.542877 -0.103171 0.437197 8 1 0 -1.316252 -0.337336 1.456367 9 6 0 1.354526 -0.482245 0.040679 10 1 0 0.723152 -1.346037 0.052128 11 6 0 2.690451 -0.621743 -0.139352 12 1 0 3.113860 -1.595675 -0.270044 13 1 0 3.321824 0.242050 -0.150804 14 6 0 -2.577954 -0.717780 -0.185248 15 1 0 -3.168577 -1.437209 0.342470 16 1 0 -2.804578 -0.483616 -1.204418 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949561 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 215.8553166277 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) = -231.680690670 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 0.384550 0.395193 0.248611 -0.042144 -0.042987 2 H 0.384550 0.502964 -0.021844 -0.046765 0.003274 -0.001435 3 H 0.395193 -0.021844 0.480606 -0.039105 -0.001289 -0.001541 4 C 0.248611 -0.046765 -0.039105 5.446335 0.389456 0.387249 5 H -0.042144 0.003274 -0.001289 0.389456 0.484241 -0.021378 6 H -0.042987 -0.001435 -0.001541 0.387249 -0.021378 0.490427 7 C -0.088569 -0.002003 0.003823 0.272556 -0.046859 -0.046075 8 H -0.002099 0.001851 0.000029 -0.032774 0.001736 0.001007 9 C 0.270990 -0.048435 -0.045176 -0.089802 -0.000067 0.004117 10 H -0.031507 0.001099 0.001549 -0.004335 0.000496 0.000094 11 C -0.084349 -0.001252 -0.000328 0.002707 0.000188 -0.000049 12 H 0.002630 -0.000062 0.000062 -0.000074 -0.000003 0.000000 13 H -0.001384 0.000284 0.001607 0.000004 0.000009 0.000000 14 C 0.002681 0.000031 -0.000063 -0.084069 -0.000018 -0.001143 15 H -0.000076 0.000001 0.000001 0.002611 0.000058 -0.000058 16 H 0.000019 0.000002 0.000001 -0.001363 0.001619 0.000254 7 8 9 10 11 12 1 C -0.088569 -0.002099 0.270990 -0.031507 -0.084349 0.002630 2 H -0.002003 0.001851 -0.048435 0.001099 -0.001252 -0.000062 3 H 0.003823 0.000029 -0.045176 0.001549 -0.000328 0.000062 4 C 0.272556 -0.032774 -0.089802 -0.004335 0.002707 -0.000074 5 H -0.046859 0.001736 -0.000067 0.000496 0.000188 -0.000003 6 H -0.046075 0.001007 0.004117 0.000094 -0.000049 0.000000 7 C 5.307826 0.397992 -0.005981 0.004838 0.000104 0.000000 8 H 0.397992 0.443255 0.000127 0.000157 -0.000025 0.000000 9 C -0.005981 0.000127 5.311986 0.394423 0.538754 -0.051284 10 H 0.004838 0.000157 0.394423 0.428356 -0.036862 -0.001150 11 C 0.000104 -0.000025 0.538754 -0.036862 5.212627 0.394393 12 H 0.000000 0.000000 -0.051284 -0.001150 0.394393 0.465251 13 H -0.000002 0.000000 -0.054627 0.001878 0.400392 -0.019057 14 C 0.537397 -0.038507 -0.000387 0.000844 0.000012 0.000000 15 H -0.051294 -0.001271 -0.000002 0.000027 0.000000 0.000000 16 H -0.054026 0.001957 -0.000002 0.000012 0.000000 0.000000 13 14 15 16 1 C -0.001384 0.002681 -0.000076 0.000019 2 H 0.000284 0.000031 0.000001 0.000002 3 H 0.001607 -0.000063 0.000001 0.000001 4 C 0.000004 -0.084069 0.002611 -0.001363 5 H 0.000009 -0.000018 0.000058 0.001619 6 H 0.000000 -0.001143 -0.000058 0.000254 7 C -0.000002 0.537397 -0.051294 -0.054026 8 H 0.000000 -0.038507 -0.001271 0.001957 9 C -0.054627 -0.000387 -0.000002 -0.000002 10 H 0.001878 0.000844 0.000027 0.000012 11 C 0.400392 0.000012 0.000000 0.000000 12 H -0.019057 0.000000 0.000000 0.000000 13 H 0.465645 0.000000 0.000000 0.000000 14 C 0.000000 5.214323 0.393950 0.400032 15 H 0.000000 0.393950 0.464194 -0.018763 16 H 0.000000 0.400032 -0.018763 0.461016 Mulliken atomic charges: 1 1 C -0.460480 2 H 0.227743 3 H 0.226477 4 C -0.451244 5 H 0.230682 6 H 0.231518 7 C -0.229727 8 H 0.226565 9 C -0.224634 10 H 0.240081 11 C -0.426312 12 H 0.209293 13 H 0.205252 14 C -0.425081 15 H 0.210623 16 H 0.209243 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006260 4 C 0.010957 7 C -0.003161 9 C 0.015448 11 C -0.011767 14 C -0.005215 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= 2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= -6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= 1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2914 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= 20.4574 XXXZ= 1.5536 YYYX= -4.5771 YYYZ= -1.5140 ZZZX= 3.4500 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1740 YYXZ= -4.5380 ZZXY= 4.7563 N-N= 2.158553166277D+02 E-N=-9.698064475545D+02 KE= 2.311302372221D+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 -0.019198671 0.015992033 0.017087082 2 1 0.003572152 -0.010752093 0.000300505 3 1 0.001597231 -0.000235367 -0.009881082 4 6 -0.013554329 -0.025168531 0.010760664 5 1 0.000130842 0.009172161 0.000114891 6 1 0.011480999 -0.000262110 -0.000625239 7 6 0.010498174 0.051332518 0.030369311 8 1 0.001200571 -0.003932625 -0.003203568 9 6 -0.014675652 -0.006461748 -0.058156932 10 1 0.002915396 -0.000369266 0.003321572 11 6 0.025352842 0.003336691 0.047965294 12 1 -0.002658503 -0.000605773 -0.004983281 13 1 -0.003550063 0.000427376 -0.004236733 14 6 -0.003023752 -0.039488948 -0.037138181 15 1 0.000871722 0.004006277 0.004147019 16 1 -0.000958960 0.003009406 0.004158679 ------------------------------------------------------------------- Cartesian Forces: Max 0.058156932 RMS 0.018070895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770017 RMS 0.009151993 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.56859122D-02 EMin= 2.36824081D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654479 RMS(Int)= 0.00205096 Iteration 2 RMS(Cart)= 0.00267761 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R2 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R3 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R4 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R5 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R6 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R7 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R8 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R9 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R10 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R11 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R12 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R13 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 A1 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A2 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A3 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A4 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A5 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A6 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A7 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A8 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A9 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A10 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A11 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A12 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A13 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A14 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A15 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A16 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A17 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A18 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A19 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A20 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A21 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 A22 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A23 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A24 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 D1 3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D2 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D3 -1.04720 -0.00066 0.00000 0.01928 0.01924 -1.02796 D4 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D5 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D6 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D7 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D8 3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D9 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D10 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D11 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D12 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D13 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D14 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D15 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D16 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D17 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D18 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D19 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D20 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D21 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 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 -0.00527 -0.00525 3.13634 D27 0.00000 -0.00039 0.00000 -0.00887 -0.00885 -0.00885 D28 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 D29 3.14159 -0.00046 0.00000 -0.01126 -0.01127 3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.233552 0.001800 NO RMS Displacement 0.065847 0.001200 NO Predicted change in Energy=-8.535240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134782 -0.903921 0.504181 2 1 0 -0.919884 -1.961806 0.616536 3 1 0 -0.776726 -0.588688 -0.467677 4 6 0 -0.387707 -0.119239 1.619877 5 1 0 -0.596489 0.936947 1.510725 6 1 0 0.681896 -0.268518 1.509816 7 6 0 -0.787682 -0.560308 3.023017 8 1 0 -1.036723 -1.597176 3.151715 9 6 0 -2.642064 -0.681786 0.537313 10 1 0 -3.085639 -0.507456 1.497943 11 6 0 -3.401400 -0.692097 -0.535568 12 1 0 -4.460744 -0.535956 -0.468381 13 1 0 -2.981180 -0.853977 -1.509625 14 6 0 -0.826798 0.246597 4.059874 15 1 0 -1.096045 -0.110867 5.035020 16 1 0 -0.590373 1.287977 3.956734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085323 0.000000 3 H 1.082628 1.755410 0.000000 4 C 1.555193 2.164477 2.174764 0.000000 5 H 2.166029 3.050725 2.504819 1.082142 0.000000 6 H 2.171488 2.496172 2.478016 1.085564 1.757104 7 C 2.565752 2.787979 3.490827 1.524246 2.136669 8 H 2.738550 2.563931 3.766251 2.225320 3.050973 9 C 1.523922 2.147238 2.120886 2.563304 2.784278 10 H 2.224992 2.753636 3.033371 2.728446 2.877903 11 C 2.502699 3.016194 2.627588 3.749194 3.835182 12 H 3.484723 3.968347 3.684395 4.596096 4.584622 13 H 2.732599 3.161770 2.452683 4.130342 4.244605 14 C 3.749866 4.091734 4.604229 2.506037 2.650997 15 H 4.599884 4.793747 5.532626 3.487838 3.710543 16 H 4.125642 4.671894 4.809575 2.735367 2.471077 6 7 8 9 10 6 H 0.000000 7 C 2.129456 0.000000 8 H 2.723016 1.074095 0.000000 9 C 3.487874 3.103581 3.201587 0.000000 10 H 3.775123 2.758487 2.849651 1.072362 0.000000 11 C 4.586537 4.417287 4.472910 1.314447 2.066147 12 H 5.516478 5.067725 5.094624 2.083334 2.399615 13 H 4.783086 5.044058 5.105032 2.081972 3.029267 14 C 3.007374 1.314419 2.065991 4.070076 3.497777 15 H 3.951328 2.084524 2.399890 4.790145 4.077582 16 H 3.166821 2.080124 3.028431 4.447678 3.936443 11 12 13 14 15 11 C 0.000000 12 H 1.072894 0.000000 13 H 1.073116 1.836964 0.000000 14 C 5.350496 5.858586 6.072227 0.000000 15 H 6.056727 6.464465 6.851155 1.072933 0.000000 16 H 5.657150 6.155334 6.339165 1.072850 1.837163 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 1 0 0.723357 1.153907 1.276662 3 1 0 1.346225 1.624615 -0.295577 4 6 0 -0.701315 0.892582 -0.331747 5 1 0 -0.679513 0.628337 -1.380904 6 1 0 -1.116776 1.891316 -0.240247 7 6 0 -1.621898 -0.074758 0.403171 8 1 0 -1.435030 -0.218938 1.451013 9 6 0 1.437901 -0.464320 0.059534 10 1 0 0.813335 -1.334994 0.102020 11 6 0 2.731095 -0.602340 -0.131178 12 1 0 3.176761 -1.572362 -0.238609 13 1 0 3.376671 0.252989 -0.187941 14 6 0 -2.618113 -0.713524 -0.168870 15 1 0 -3.253799 -1.371678 0.391416 16 1 0 -2.821170 -0.593197 -1.215434 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975020 1.6844119 1.5098503 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 215.3570820919 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) = -231.688923493 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 -0.004645031 0.004444815 0.005073400 2 1 0.000321057 -0.000865128 0.000232792 3 1 0.003747125 -0.001487778 -0.000174933 4 6 -0.005479725 -0.004881087 0.001921363 5 1 0.001813650 0.001702853 -0.000755318 6 1 0.000146855 -0.000193788 -0.002557108 7 6 0.000129046 0.001673502 -0.006131357 8 1 0.001301528 -0.002565956 -0.001253406 9 6 0.006121825 -0.000346664 0.000429771 10 1 0.000491779 -0.000863467 0.003103031 11 6 -0.000074558 0.001090554 0.001495509 12 1 -0.000347356 -0.000465733 -0.002264652 13 1 -0.002178298 0.000168091 -0.002371054 14 6 -0.001458258 -0.001107258 -0.000441239 15 1 0.000574400 0.001968228 0.000948681 16 1 -0.000464040 0.001728816 0.002744519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006131357 RMS 0.002468563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006458625 RMS 0.002010564 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=-2.83714807D-03 EMin= 2.33992191D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213017 RMS(Int)= 0.00671693 Iteration 2 RMS(Cart)= 0.00896400 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 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R2 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R3 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R4 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R5 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R6 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R7 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R8 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R9 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R10 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R11 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R12 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R13 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R14 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R15 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 A1 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A2 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A3 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A4 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A5 1.87989 0.00370 -0.00121 0.03282 0.03161 1.91150 A6 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A7 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A8 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A9 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A10 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A11 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A12 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A13 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A14 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A15 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A16 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A17 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A18 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A19 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A20 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A21 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 A22 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A23 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A24 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 D1 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D2 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D3 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D4 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D5 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D6 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D7 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D8 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D9 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D10 1.56580 -0.00118 -0.00020 -0.13341 -0.13358 1.43221 D11 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D12 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D13 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D14 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D15 2.58723 -0.00080 -0.00121 -0.11247 -0.11374 2.47349 D16 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D17 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D18 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D19 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27641 D20 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D21 1.59625 0.00162 0.00100 0.18062 0.18174 1.77799 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 0.551256 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 -1.126463 -0.954037 0.521922 2 1 0 -0.933982 -2.013822 0.675725 3 1 0 -0.745848 -0.693345 -0.460288 4 6 0 -0.359283 -0.149844 1.594300 5 1 0 -0.556921 0.908629 1.458951 6 1 0 0.706970 -0.307913 1.449483 7 6 0 -0.730674 -0.566266 3.002515 8 1 0 -0.802475 -1.628568 3.167174 9 6 0 -2.618439 -0.696022 0.571517 10 1 0 -3.040550 -0.599451 1.556633 11 6 0 -3.394879 -0.598733 -0.485056 12 1 0 -4.451524 -0.432706 -0.395541 13 1 0 -3.009386 -0.681340 -1.485404 14 6 0 -0.934711 0.262717 4.002565 15 1 0 -1.162088 -0.088522 4.990936 16 1 0 -0.882086 1.328948 3.876069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088049 0.000000 3 H 1.085156 1.752022 0.000000 4 C 1.544437 2.156032 2.160129 0.000000 5 H 2.161464 3.048989 2.507088 1.085239 0.000000 6 H 2.153909 2.490291 2.430321 1.087590 1.754275 7 C 2.541723 2.747854 3.465167 1.514731 2.141984 8 H 2.749058 2.524486 3.746509 2.203855 3.068499 9 C 1.514933 2.141227 2.138043 2.539327 2.759040 10 H 2.204560 2.685903 3.056541 2.718963 2.907278 11 C 2.507181 3.066905 2.650836 3.706759 3.755703 12 H 3.488489 4.002580 3.715395 4.559157 4.517328 13 H 2.765704 3.279221 2.484877 4.097574 4.148712 14 C 3.692172 4.031190 4.568017 2.510193 2.651397 15 H 4.552195 4.730736 5.500447 3.490759 3.719605 16 H 4.064732 4.628067 4.786671 2.768866 2.474846 6 7 8 9 10 6 H 0.000000 7 C 2.132012 0.000000 8 H 2.640647 1.077382 0.000000 9 C 3.461184 3.080624 3.302242 0.000000 10 H 3.760370 2.725290 2.943112 1.076084 0.000000 11 C 4.544467 4.388871 4.595639 1.314789 2.072207 12 H 5.479940 5.040769 5.238185 2.089196 2.414463 13 H 4.750190 5.034599 5.235855 2.093795 3.043298 14 C 3.088521 1.314894 2.071792 3.940332 3.340730 15 H 4.010412 2.090019 2.413954 4.692684 3.947672 16 H 3.330575 2.092333 3.042330 4.246821 3.709107 11 12 13 14 15 11 C 0.000000 12 H 1.073348 0.000000 13 H 1.075233 1.824659 0.000000 14 C 5.189727 5.674057 5.942502 0.000000 15 H 5.935668 6.320838 6.760690 1.073287 0.000000 16 H 5.389758 5.838747 6.108360 1.074998 1.824979 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 1 0 0.673134 1.219137 1.259299 3 1 0 1.342492 1.643400 -0.303244 4 6 0 -0.685627 0.904324 -0.384823 5 1 0 -0.635443 0.582122 -1.419913 6 1 0 -1.070852 1.921346 -0.373787 7 6 0 -1.635336 0.011061 0.386243 8 1 0 -1.575187 0.088585 1.459148 9 6 0 1.399992 -0.449277 0.131060 10 1 0 0.756691 -1.292736 0.311888 11 6 0 2.673402 -0.642772 -0.132868 12 1 0 3.099712 -1.627286 -0.165565 13 1 0 3.345828 0.173471 -0.327074 14 6 0 -2.513846 -0.800935 -0.159492 15 1 0 -3.187918 -1.387243 0.435331 16 1 0 -2.597534 -0.913600 -1.225289 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131796 1.7603035 1.5571542 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 216.2941328083 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 -0.001958562 0.000718340 -0.001279886 2 1 -0.000397475 0.000358518 0.000393285 3 1 -0.000251375 -0.001252350 0.000136000 4 6 -0.000702816 0.001500802 0.001608396 5 1 0.000977540 -0.000384411 0.000316591 6 1 -0.000440375 -0.000337953 0.000172769 7 6 0.002026862 -0.000971869 -0.002681312 8 1 0.001156671 -0.000017938 0.000227652 9 6 0.002229701 -0.001109096 0.001546875 10 1 0.000097522 -0.000823969 -0.000190155 11 6 -0.000799501 0.000904715 -0.001609335 12 1 -0.000049635 0.000303308 -0.000074230 13 1 -0.000130165 -0.000035009 0.000193072 14 6 -0.001559077 0.001400699 0.001140390 15 1 -0.000495104 0.000041318 0.000002369 16 1 0.000295789 -0.000295104 0.000097519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681312 RMS 0.001002441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939236 RMS 0.000593405 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=-1.31422888D-03 EMin= 1.53720549D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176031 RMS(Int)= 0.02448776 Iteration 2 RMS(Cart)= 0.04413551 RMS(Int)= 0.00092886 Iteration 3 RMS(Cart)= 0.00138882 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003721 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R2 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R3 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R4 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R5 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R6 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R7 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R8 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R9 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R10 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R11 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R12 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R13 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R14 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R15 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 A1 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A2 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A3 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A4 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A5 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A6 1.95821 -0.00029 -0.00571 0.00260 -0.00312 1.95510 A7 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A8 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A9 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A10 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A11 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A12 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A13 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A14 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A15 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A16 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A17 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A18 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A19 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A20 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A21 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 A22 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A23 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A24 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 D1 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D2 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D3 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D4 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D5 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D6 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D7 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D8 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D9 1.12541 0.00019 0.01780 0.02526 0.04305 1.16846 D10 1.43221 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D11 -1.69963 -0.00055 -0.07831 -0.13869 -0.21701 -1.91663 D12 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D13 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D14 -0.67785 -0.00038 -0.08114 -0.11224 -0.19338 -0.87123 D15 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D16 0.76254 0.00064 0.11663 0.13527 0.25190 1.01444 D17 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D18 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D19 -0.27641 0.00101 0.11522 0.17368 0.28886 0.01246 D20 -1.33827 0.00045 0.12503 0.13012 0.25519 -1.08308 D21 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D22 -3.10288 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D23 0.03755 -0.00044 0.00991 -0.03648 -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 0.03085 0.02133 -3.14029 D27 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D28 -0.00989 0.00014 -0.00142 0.00116 -0.00026 -0.01015 D29 3.13250 -0.00007 0.00141 -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 0.767880 0.001800 NO RMS Displacement 0.185698 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 -1.127702 -1.036137 0.551159 2 1 0 -0.959634 -2.090098 0.764630 3 1 0 -0.760229 -0.853121 -0.453307 4 6 0 -0.316330 -0.187887 1.557051 5 1 0 -0.518590 0.865036 1.389342 6 1 0 0.743336 -0.347762 1.371189 7 6 0 -0.619370 -0.557723 2.986701 8 1 0 -0.435740 -1.590480 3.237126 9 6 0 -2.604651 -0.740628 0.624442 10 1 0 -3.024814 -0.763537 1.615530 11 6 0 -3.371339 -0.457072 -0.407971 12 1 0 -4.419745 -0.253149 -0.297821 13 1 0 -2.989073 -0.407164 -1.412001 14 6 0 -1.078554 0.265718 3.906404 15 1 0 -1.271475 -0.055321 4.912589 16 1 0 -1.288430 1.299051 3.696436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088416 0.000000 3 H 1.085119 1.747354 0.000000 4 C 1.545856 2.158744 2.163590 0.000000 5 H 2.165185 3.052474 2.530969 1.085211 0.000000 6 H 2.155711 2.510727 2.417618 1.087656 1.750333 7 C 2.533604 2.720579 3.455540 1.507485 2.141485 8 H 2.828520 2.576299 3.777338 2.191843 3.074204 9 C 1.508003 2.132323 2.139179 2.532132 2.741327 10 H 2.192312 2.597839 3.068625 2.769599 2.997427 11 C 2.507819 3.139759 2.641365 3.642369 3.621668 12 H 3.488751 4.059008 3.711630 4.503645 4.394981 13 H 2.777464 3.418861 2.466924 4.000863 3.945794 14 C 3.599293 3.928709 4.512229 2.511215 2.647328 15 H 4.472666 4.630671 5.448917 3.491347 3.718489 16 H 3.920677 4.493320 4.704382 2.780815 2.470569 6 7 8 9 10 6 H 0.000000 7 C 2.123895 0.000000 8 H 2.533039 1.078434 0.000000 9 C 3.452678 3.091126 3.500362 0.000000 10 H 3.798885 2.776442 3.164919 1.076716 0.000000 11 C 4.484184 4.371186 4.815505 1.316849 2.075706 12 H 5.426965 5.032266 5.491502 2.093507 2.422238 13 H 4.656237 4.998673 5.434530 2.099066 3.048643 14 C 3.181660 1.317102 2.075238 3.756724 3.177325 15 H 4.084911 2.094443 2.421227 4.542599 3.800837 16 H 3.499549 2.097374 3.047530 3.915338 3.405799 11 12 13 14 15 11 C 0.000000 12 H 1.073718 0.000000 13 H 1.075497 1.819873 0.000000 14 C 4.938939 5.395209 5.691070 0.000000 15 H 5.734037 6.090904 6.563106 1.073635 0.000000 16 H 4.926321 5.307405 5.647962 1.075134 1.820341 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 1 0 0.583206 1.287161 1.262278 3 1 0 1.351787 1.658311 -0.262443 4 6 0 -0.672066 0.917930 -0.454736 5 1 0 -0.566991 0.522334 -1.459795 6 1 0 -1.032667 1.940090 -0.545038 7 6 0 -1.683550 0.113376 0.321218 8 1 0 -1.852135 0.449560 1.331949 9 6 0 1.360430 -0.419296 0.247030 10 1 0 0.735112 -1.220755 0.601937 11 6 0 2.590822 -0.671635 -0.148639 12 1 0 3.004164 -1.662239 -0.121756 13 1 0 3.242848 0.096142 -0.525568 14 6 0 -2.341276 -0.931284 -0.137958 15 1 0 -3.055420 -1.462958 0.462052 16 1 0 -2.193784 -1.308265 -1.133972 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824834 1.8768842 1.6236153 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 217.2632409983 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 -0.000288007 -0.002411812 -0.002879980 2 1 0.000112454 0.000537856 0.000756442 3 1 -0.000827860 0.000232749 0.000154561 4 6 0.002487310 0.003664449 0.000584057 5 1 -0.000435429 -0.000811712 0.000203885 6 1 -0.000437896 -0.000561578 -0.000189827 7 6 -0.000694726 -0.000967202 0.001458844 8 1 0.000360678 0.000956236 0.000646034 9 6 -0.001405606 0.000852484 0.000615514 10 1 -0.000370801 -0.000631196 -0.001211051 11 6 0.000421580 0.001015142 -0.000473348 12 1 0.000142190 -0.000233531 0.000824163 13 1 0.000724877 -0.000677415 0.000699281 14 6 -0.000983500 0.000211088 -0.000081657 15 1 0.000245178 -0.000774153 -0.000264738 16 1 0.000949560 -0.000401405 -0.000842181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664449 RMS 0.001065487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002490076 RMS 0.000663722 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=-7.69000859D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367962 RMS(Int)= 0.00379629 Iteration 2 RMS(Cart)= 0.00510209 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 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R2 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R3 2.92125 0.00249 0.00077 0.00764 0.00840 2.92965 R4 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R5 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R6 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R7 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R8 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R9 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R10 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R11 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R12 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R13 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R14 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R15 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 A1 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A2 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A3 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A4 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A5 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A6 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A7 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A8 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A9 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A10 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A11 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A12 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A13 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A14 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A15 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A16 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A17 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A18 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A19 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A20 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A21 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 A22 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A23 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A24 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 D1 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D2 1.15489 0.00002 0.01265 0.01389 0.02653 1.18142 D3 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D4 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D5 -0.88012 -0.00029 0.01452 0.00688 0.02140 -0.85872 D6 -2.97907 -0.00033 0.01598 0.00480 0.02079 -2.95829 D7 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D8 -3.01577 0.00024 0.01085 0.01815 0.02900 -2.98677 D9 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D10 1.23592 -0.00051 -0.05615 -0.11470 -0.17087 1.06505 D11 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07318 D12 -2.99987 -0.00025 -0.05785 -0.10580 -0.16367 3.11964 D13 0.13076 -0.00012 -0.06377 -0.08558 -0.14935 -0.01858 D14 -0.87123 -0.00029 -0.05532 -0.11415 -0.16948 -1.04071 D15 2.25940 -0.00016 -0.06124 -0.09393 -0.15515 2.10425 D16 1.01444 0.00027 0.07206 0.03365 0.10572 1.12016 D17 -2.12306 0.00014 0.08048 0.01250 0.09296 -2.03011 D18 -3.13323 -0.00008 0.07421 0.02471 0.09893 -3.03431 D19 0.01246 -0.00021 0.08263 0.00356 0.08616 0.09862 D20 -1.08308 0.00047 0.07300 0.03700 0.11003 -0.97305 D21 2.06261 0.00034 0.08142 0.01585 0.09726 2.15987 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 0.338566 0.001800 NO RMS Displacement 0.093557 0.001200 NO Predicted change in Energy=-2.699262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136261 -1.086674 0.568986 2 1 0 -0.967020 -2.130780 0.823356 3 1 0 -0.779699 -0.939024 -0.444548 4 6 0 -0.312764 -0.199291 1.537408 5 1 0 -0.539541 0.843781 1.348376 6 1 0 0.743211 -0.350682 1.328225 7 6 0 -0.582760 -0.542480 2.981356 8 1 0 -0.285819 -1.534273 3.280344 9 6 0 -2.610726 -0.780241 0.643075 10 1 0 -3.061993 -0.918979 1.609375 11 6 0 -3.343667 -0.372811 -0.370947 12 1 0 -4.394092 -0.176896 -0.267004 13 1 0 -2.930267 -0.228002 -1.352615 14 6 0 -1.128209 0.267309 3.864004 15 1 0 -1.287592 -0.029288 4.883388 16 1 0 -1.425142 1.268054 3.608721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087890 0.000000 3 H 1.084521 1.750129 0.000000 4 C 1.550303 2.160688 2.166422 0.000000 5 H 2.165683 3.050639 2.539813 1.084048 0.000000 6 H 2.156511 2.519628 2.410005 1.087087 1.752883 7 C 2.534175 2.706901 3.454395 1.508529 2.142477 8 H 2.876641 2.618520 3.804347 2.195616 3.074413 9 C 1.507792 2.135000 2.135602 2.533371 2.724832 10 H 2.195217 2.544642 3.070483 2.842779 3.088399 11 C 2.503141 3.188302 2.626775 3.585847 3.507035 12 H 3.484256 4.092844 3.698134 4.462471 4.302185 13 H 2.765560 3.494246 2.440304 3.899280 3.762931 14 C 3.562370 3.875867 4.487796 2.509126 2.647118 15 H 4.444663 4.582891 5.428856 3.489237 3.717275 16 H 3.855929 4.418168 4.660126 2.771430 2.464438 6 7 8 9 10 6 H 0.000000 7 C 2.127868 0.000000 8 H 2.504108 1.077600 0.000000 9 C 3.450050 3.104309 3.595685 0.000000 10 H 3.857665 2.858440 3.298162 1.075466 0.000000 11 C 4.426086 4.346186 4.902179 1.315843 2.073479 12 H 5.382084 5.021130 5.595003 2.091091 2.417845 13 H 4.549329 4.938926 5.492155 2.095198 3.044370 14 C 3.211588 1.316184 2.072673 3.697242 3.198460 15 H 4.106901 2.092339 2.416253 4.504983 3.828735 16 H 3.538746 2.093138 3.042848 3.794230 3.385230 11 12 13 14 15 11 C 0.000000 12 H 1.073583 0.000000 13 H 1.074961 1.823169 0.000000 14 C 4.822117 5.284745 5.541287 0.000000 15 H 5.652741 6.016533 6.451791 1.073553 0.000000 16 H 4.712848 5.091541 5.396151 1.074630 1.823950 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 1 0 0.523452 1.311401 1.279990 3 1 0 1.355933 1.666141 -0.218037 4 6 0 -0.657894 0.913339 -0.484815 5 1 0 -0.509915 0.478887 -1.466912 6 1 0 -1.004409 1.934238 -0.624279 7 6 0 -1.702283 0.139138 0.280382 8 1 0 -1.986005 0.565325 1.228585 9 6 0 1.354307 -0.401998 0.314499 10 1 0 0.783233 -1.173834 0.799030 11 6 0 2.541362 -0.677658 -0.181842 12 1 0 2.968844 -1.660085 -0.113460 13 1 0 3.144194 0.067806 -0.668069 14 6 0 -2.271285 -0.974996 -0.128619 15 1 0 -3.017925 -1.478312 0.455949 16 1 0 -2.025773 -1.423984 -1.073586 --------------------------------------------------------------------- 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 217.6819651986 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) = -231.692602747 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 -0.000009399 -0.000623919 -0.001336468 2 1 -0.000141200 0.000466269 0.000051510 3 1 -0.000287307 0.000308738 -0.000055901 4 6 0.000917397 0.001045670 0.000223483 5 1 -0.000325512 -0.000324067 0.000082244 6 1 -0.000159429 -0.000094976 0.000339052 7 6 0.001328976 -0.000192111 0.000604256 8 1 -0.000744735 -0.000029013 -0.000170596 9 6 -0.000409425 -0.001885424 0.000688238 10 1 0.000029913 0.000712928 -0.000094977 11 6 -0.000496341 -0.000270897 -0.000888178 12 1 0.000175532 0.000549203 0.000320655 13 1 0.000295269 0.000087731 0.000234661 14 6 0.000472232 0.000874545 0.000571659 15 1 -0.000352667 -0.000355819 -0.000210522 16 1 -0.000293305 -0.000268856 -0.000359115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885424 RMS 0.000577471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497825 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=-2.74490398D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520174 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 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R2 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R3 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R4 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R5 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R6 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R7 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R8 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R9 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R10 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R11 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R12 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R13 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R14 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R15 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 A1 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A2 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A3 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A4 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A5 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A6 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A7 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A8 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A9 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A10 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A11 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A12 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A13 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A14 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A15 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A16 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A17 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A18 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A19 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A20 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A21 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 A22 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A23 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A24 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 D1 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D2 1.18142 -0.00003 -0.00436 -0.00940 -0.01376 1.16767 D3 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D4 1.18544 -0.00004 -0.00386 -0.01033 -0.01419 1.17126 D5 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D6 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D7 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D8 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D9 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D10 1.06505 0.00026 0.03216 -0.01673 0.01544 1.08049 D11 -2.07318 -0.00028 0.02773 -0.04056 -0.01284 -2.08601 D12 3.11964 0.00034 0.03014 -0.01150 0.01865 3.13829 D13 -0.01858 -0.00021 0.02572 -0.03533 -0.00962 -0.02821 D14 -1.04071 0.00041 0.03195 -0.01442 0.01755 -1.02316 D15 2.10425 -0.00014 0.02753 -0.03824 -0.01073 2.09352 D16 1.12016 -0.00018 -0.01383 -0.00680 -0.02063 1.09952 D17 -2.03011 0.00028 -0.00938 0.01040 0.00103 -2.02907 D18 -3.03431 -0.00038 -0.01184 -0.01339 -0.02524 -3.05954 D19 0.09862 0.00007 -0.00739 0.00381 -0.00357 0.09505 D20 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D21 2.15987 0.00012 -0.01026 0.01021 -0.00005 2.15982 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 0.02045 -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 0.052123 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129527 -1.089531 0.563773 2 1 0 -0.950369 -2.132916 0.811806 3 1 0 -0.781542 -0.930725 -0.451010 4 6 0 -0.306990 -0.200546 1.534959 5 1 0 -0.535881 0.841368 1.344240 6 1 0 0.749332 -0.352737 1.329704 7 6 0 -0.583959 -0.541351 2.979251 8 1 0 -0.309219 -1.539232 3.277907 9 6 0 -2.606559 -0.794988 0.649186 10 1 0 -3.050057 -0.926680 1.619709 11 6 0 -3.343258 -0.375366 -0.357281 12 1 0 -4.389400 -0.163865 -0.242245 13 1 0 -2.932193 -0.222452 -1.338555 14 6 0 -1.132909 0.272679 3.855829 15 1 0 -1.315175 -0.027050 4.870348 16 1 0 -1.424634 1.273117 3.593878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087323 0.000000 3 H 1.084481 1.751706 0.000000 4 C 1.552439 2.161237 2.168510 0.000000 5 H 2.165621 3.049861 2.534479 1.083674 0.000000 6 H 2.158617 2.515202 2.418386 1.086788 1.754387 7 C 2.536272 2.713882 3.457939 1.509582 2.141841 8 H 2.870829 2.616332 3.807650 2.197715 3.075337 9 C 1.508533 2.135289 2.135309 2.534950 2.729187 10 H 2.197716 2.552724 3.071491 2.838815 3.085929 11 C 2.501795 3.190872 2.622899 3.581908 3.500997 12 H 3.483287 4.100624 3.694360 4.452625 4.286844 13 H 2.760486 3.493072 2.432013 3.892205 3.751188 14 C 3.562761 3.884108 4.485589 2.508490 2.643469 15 H 4.439586 4.586886 5.423859 3.488747 3.714147 16 H 3.853664 4.423338 4.650979 2.767663 2.457063 6 7 8 9 10 6 H 0.000000 7 C 2.129376 0.000000 8 H 2.514715 1.077239 0.000000 9 C 3.452636 3.095875 3.569572 0.000000 10 H 3.853423 2.842265 3.261447 1.075150 0.000000 11 C 4.426706 4.332866 4.875918 1.315973 2.073259 12 H 5.377105 5.000191 5.561563 2.090810 2.417147 13 H 4.548650 4.925378 5.470432 2.094028 3.043214 14 C 3.211742 1.316200 2.072554 3.687020 3.180276 15 H 4.111498 2.091753 2.415473 4.480581 3.792863 16 H 3.534970 2.092079 3.041922 3.787507 3.373196 11 12 13 14 15 11 C 0.000000 12 H 1.073489 0.000000 13 H 1.074828 1.824494 0.000000 14 C 4.801657 5.252572 5.519439 0.000000 15 H 5.618056 5.967260 6.418988 1.073456 0.000000 16 H 4.691511 5.056737 5.370136 1.074522 1.825319 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 1 0 0.529129 1.328352 1.274020 3 1 0 1.362287 1.662969 -0.230092 4 6 0 -0.658650 0.918990 -0.484545 5 1 0 -0.510451 0.484709 -1.466271 6 1 0 -1.008353 1.938944 -0.620596 7 6 0 -1.698722 0.137952 0.281658 8 1 0 -1.967617 0.547086 1.241214 9 6 0 1.349923 -0.399057 0.324380 10 1 0 0.771075 -1.168730 0.802382 11 6 0 2.529696 -0.685347 -0.183517 12 1 0 2.943238 -1.674512 -0.129548 13 1 0 3.131665 0.055534 -0.677465 14 6 0 -2.262816 -0.977011 -0.131909 15 1 0 -2.992112 -1.496253 0.460393 16 1 0 -2.016655 -1.417825 -1.080426 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605451 1.9414712 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 217.7723546062 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 -0.000364983 -0.000965687 -0.000236364 2 1 0.000171392 0.000070632 -0.000104287 3 1 -0.000072649 0.000079571 0.000091233 4 6 0.000329398 0.000383837 0.000366835 5 1 -0.000018135 -0.000020185 0.000042252 6 1 -0.000075394 0.000004419 0.000057205 7 6 -0.000241053 -0.000372674 -0.000455822 8 1 0.000196361 0.000035938 -0.000017165 9 6 0.000427619 0.000706218 0.000540052 10 1 -0.000007504 -0.000235479 -0.000123290 11 6 -0.000196608 0.000323863 -0.000303856 12 1 -0.000054520 -0.000195993 -0.000083799 13 1 -0.000035602 -0.000133333 -0.000021980 14 6 -0.000399445 0.000215715 0.000129608 15 1 0.000176094 0.000077411 0.000056839 16 1 0.000165029 0.000025746 0.000062539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965687 RMS 0.000276749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472066 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=-3.85405045D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419530 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 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R2 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R3 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R4 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R5 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R6 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R7 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R8 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R9 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R10 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R11 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R12 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R13 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R14 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R15 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 A1 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A2 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A3 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A4 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A5 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A6 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A7 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A8 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A9 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A10 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A11 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A12 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A13 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A14 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A15 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A16 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A17 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A18 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A19 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A20 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A21 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 A22 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A23 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A24 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 D1 -3.06845 -0.00005 -0.00035 -0.00170 -0.00205 -3.07050 D2 1.16767 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D3 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D4 1.17126 -0.00003 -0.00003 -0.00203 -0.00206 1.16920 D5 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D6 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D7 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D8 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D9 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D10 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D11 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D12 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D13 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D14 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D15 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D16 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D17 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D18 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D19 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D20 -0.99477 0.00006 -0.01300 0.00064 -0.01235 -1.00712 D21 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 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 0.050727 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130958 -1.083780 0.561935 2 1 0 -0.951275 -2.128258 0.804279 3 1 0 -0.781579 -0.918957 -0.451284 4 6 0 -0.310337 -0.198511 1.539202 5 1 0 -0.538333 0.844305 1.352592 6 1 0 0.746461 -0.350164 1.336683 7 6 0 -0.590259 -0.544531 2.981563 8 1 0 -0.326996 -1.547303 3.274060 9 6 0 -2.608194 -0.788760 0.645075 10 1 0 -3.052273 -0.914494 1.616028 11 6 0 -3.346478 -0.384490 -0.367147 12 1 0 -4.394170 -0.178664 -0.255999 13 1 0 -2.935758 -0.243662 -1.350346 14 6 0 -1.122385 0.273785 3.865114 15 1 0 -1.302015 -0.027349 4.879679 16 1 0 -1.397790 1.280557 3.610067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087176 0.000000 3 H 1.084364 1.751469 0.000000 4 C 1.553118 2.162138 2.168674 0.000000 5 H 2.166531 3.050787 2.534212 1.083638 0.000000 6 H 2.159429 2.515429 2.419765 1.086662 1.754338 7 C 2.537272 2.716449 3.458502 1.509467 2.141287 8 H 2.866502 2.612863 3.805214 2.197555 3.075141 9 C 1.508700 2.136582 2.134356 2.535352 2.729800 10 H 2.198004 2.558584 3.070806 2.834916 3.079395 11 C 2.502144 3.185900 2.621343 3.589834 3.514700 12 H 3.483791 4.096173 3.692829 4.461035 4.301338 13 H 2.760420 3.483143 2.429984 3.904403 3.773220 14 C 3.571281 3.894586 4.491110 2.508455 2.641851 15 H 4.448395 4.598448 5.430008 3.488768 3.712592 16 H 3.866834 4.437550 4.659631 2.767432 2.454624 6 7 8 9 10 6 H 0.000000 7 C 2.128433 0.000000 8 H 2.517713 1.077225 0.000000 9 C 3.453173 3.096916 3.562418 0.000000 10 H 3.850569 2.839555 3.252177 1.075066 0.000000 11 C 4.433550 4.340071 4.871118 1.316468 2.073751 12 H 5.384435 5.008533 5.556653 2.091378 2.417978 13 H 4.559627 4.935314 5.467197 2.094310 3.043512 14 C 3.205442 1.316609 2.073246 3.702064 3.192939 15 H 4.105275 2.092108 2.416388 4.496412 3.808129 16 H 3.524959 2.092384 3.042416 3.812917 3.395844 11 12 13 14 15 11 C 0.000000 12 H 1.073488 0.000000 13 H 1.074805 1.824496 0.000000 14 C 4.826173 5.281369 5.545907 0.000000 15 H 5.642389 5.996624 6.444308 1.073448 0.000000 16 H 4.731596 5.104321 5.412420 1.074471 1.825296 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 1 0 0.538103 1.325727 1.271340 3 1 0 1.362985 1.658635 -0.237429 4 6 0 -0.660131 0.916549 -0.481272 5 1 0 -0.517436 0.483461 -1.464300 6 1 0 -1.011111 1.936370 -0.613981 7 6 0 -1.696874 0.134878 0.288562 8 1 0 -1.952641 0.536439 1.254868 9 6 0 1.352892 -0.402789 0.315656 10 1 0 0.772507 -1.175553 0.786565 11 6 0 2.539479 -0.683180 -0.180813 12 1 0 2.956458 -1.670821 -0.125403 13 1 0 3.145453 0.062645 -0.662213 14 6 0 -2.278013 -0.968604 -0.133415 15 1 0 -3.008777 -1.485878 0.458787 16 1 0 -2.048316 -1.398607 -1.090924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142155 1.9282356 1.6583026 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 217.6359201519 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 -0.000159788 0.000002980 -0.000091502 2 1 0.000014439 0.000014837 0.000047323 3 1 0.000053703 0.000001428 0.000013080 4 6 -0.000011547 0.000025382 0.000186430 5 1 -0.000008841 -0.000011673 -0.000047510 6 1 0.000020323 -0.000036615 -0.000053288 7 6 -0.000128192 0.000151745 -0.000003581 8 1 0.000020118 -0.000010622 0.000003959 9 6 -0.000014187 0.000043097 -0.000145841 10 1 0.000005836 0.000020347 0.000014507 11 6 0.000122794 -0.000089065 0.000165988 12 1 0.000004859 -0.000012192 -0.000001863 13 1 0.000002268 0.000038612 0.000008292 14 6 0.000072000 -0.000139605 -0.000103314 15 1 0.000013930 0.000012496 0.000008171 16 1 -0.000007714 -0.000011152 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186430 RMS 0.000069893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224668 RMS 0.000045247 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 0.61631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66235107D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05456 -0.01390 0.00693 Iteration 1 RMS(Cart)= 0.00225019 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 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R2 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R3 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R4 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R5 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R6 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R7 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R8 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R9 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R10 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R11 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R12 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R13 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R14 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R15 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 A1 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A2 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A3 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A4 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A5 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A6 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A7 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A8 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A9 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A10 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A11 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A12 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A13 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A14 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A15 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A16 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A17 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A18 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A19 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A20 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A21 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 A22 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A23 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A24 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 D1 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D2 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D3 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D4 1.16920 0.00000 0.00094 -0.00052 0.00042 1.16962 D5 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D6 -2.97884 0.00002 0.00105 -0.00035 0.00069 -2.97815 D7 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D8 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D9 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D10 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D11 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D12 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D13 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D14 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D15 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D16 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D17 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D18 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D19 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D20 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D21 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 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 0.008070 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.286341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131027 -1.084924 0.562202 2 1 0 -0.951305 -2.129087 0.805868 3 1 0 -0.781416 -0.921126 -0.451111 4 6 0 -0.310315 -0.198792 1.538650 5 1 0 -0.538571 0.843783 1.351032 6 1 0 0.746413 -0.350658 1.335700 7 6 0 -0.589858 -0.544044 2.981079 8 1 0 -0.323836 -1.545822 3.274566 9 6 0 -2.607969 -0.789641 0.645530 10 1 0 -3.052212 -0.916917 1.616213 11 6 0 -3.345749 -0.382861 -0.365819 12 1 0 -4.393377 -0.176855 -0.254453 13 1 0 -2.934658 -0.239391 -1.348479 14 6 0 -1.123953 0.273596 3.863845 15 1 0 -1.302571 -0.026959 4.878766 16 1 0 -1.401936 1.279422 3.607911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087176 0.000000 3 H 1.084372 1.751580 0.000000 4 C 1.553142 2.161915 2.168606 0.000000 5 H 2.166372 3.050493 2.534087 1.083634 0.000000 6 H 2.159219 2.515110 2.419171 1.086703 1.754453 7 C 2.537002 2.715611 3.458152 1.509286 2.141436 8 H 2.867212 2.613118 3.805299 2.197288 3.075111 9 C 1.508474 2.136437 2.134526 2.534952 2.729141 10 H 2.197753 2.557308 3.070889 2.835440 3.080385 11 C 2.501821 3.186772 2.621603 3.588139 3.511763 12 H 3.483452 4.096749 3.693084 4.459495 4.298698 13 H 2.760202 3.485090 2.430325 3.901838 3.768535 14 C 3.570220 3.892803 4.490383 2.508324 2.642350 15 H 4.447633 4.596827 5.429431 3.488620 3.713057 16 H 3.865213 4.435364 4.658661 2.767417 2.455338 6 7 8 9 10 6 H 0.000000 7 C 2.128448 0.000000 8 H 2.516556 1.077247 0.000000 9 C 3.452668 3.096430 3.563833 0.000000 10 H 3.850829 2.839909 3.254181 1.075071 0.000000 11 C 4.431928 4.338506 4.872046 1.316288 2.073602 12 H 5.382957 5.007020 5.557806 2.091209 2.417810 13 H 4.557135 4.933150 5.467696 2.094175 3.043396 14 C 3.206163 1.316461 2.073093 3.700044 3.191763 15 H 4.105659 2.092022 2.416262 4.495112 3.807561 16 H 3.526402 2.092229 3.042272 3.809363 3.393255 11 12 13 14 15 11 C 0.000000 12 H 1.073483 0.000000 13 H 1.074802 1.824462 0.000000 14 C 4.822589 5.277538 5.541672 0.000000 15 H 5.639761 5.993786 6.441072 1.073453 0.000000 16 H 4.725688 5.097776 5.405723 1.074460 1.825261 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 1 0 0.536471 1.326148 1.271716 3 1 0 1.362860 1.659353 -0.236292 4 6 0 -0.659690 0.916514 -0.481931 5 1 0 -0.515757 0.483096 -1.464630 6 1 0 -1.010321 1.936414 -0.615289 7 6 0 -1.696838 0.135298 0.287464 8 1 0 -1.955200 0.539013 1.252203 9 6 0 1.352444 -0.402182 0.317031 10 1 0 0.772564 -1.174215 0.789770 11 6 0 2.537829 -0.683556 -0.181271 12 1 0 2.954658 -1.671220 -0.125247 13 1 0 3.142829 0.061234 -0.665484 14 6 0 -2.276028 -0.969596 -0.133034 15 1 0 -3.007738 -1.486049 0.458724 16 1 0 -2.043922 -1.401662 -1.089020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080437 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 217.6660769011 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 -0.000040715 -0.000023055 -0.000037954 2 1 0.000003546 0.000004524 0.000004299 3 1 0.000010200 -0.000001515 0.000009435 4 6 0.000007442 0.000016645 0.000048011 5 1 -0.000000269 -0.000004782 -0.000010397 6 1 0.000002027 -0.000001728 -0.000005122 7 6 0.000034232 0.000015998 -0.000018735 8 1 -0.000005935 -0.000008738 -0.000001685 9 6 0.000027117 -0.000000978 0.000011243 10 1 -0.000003108 -0.000014020 0.000000455 11 6 -0.000014631 0.000029168 -0.000006254 12 1 -0.000001026 -0.000000415 -0.000004334 13 1 -0.000006062 -0.000013941 -0.000007193 14 6 0.000001162 -0.000000990 0.000020852 15 1 -0.000009357 -0.000000119 -0.000003452 16 1 -0.000004623 0.000003947 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048011 RMS 0.000015560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043635 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=-1.48000154D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86974 0.10240 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 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R2 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R3 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R4 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R5 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R6 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R7 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R8 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R9 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R10 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R11 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R12 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R13 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 A1 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A2 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A3 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A4 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A5 1.91529 0.00001 -0.00004 0.00016 0.00013 1.91542 A6 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A7 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A8 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A9 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A10 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A11 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A12 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A13 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A14 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A15 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A16 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A17 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A18 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A19 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A20 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A21 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 A22 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A23 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A24 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 D1 -3.07015 -0.00001 0.00018 0.00028 0.00045 -3.06969 D2 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D3 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D4 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D5 -0.87792 0.00001 0.00016 0.00046 0.00062 -0.87729 D6 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D7 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D8 -3.00199 0.00000 0.00017 0.00038 0.00054 -3.00145 D9 1.18096 0.00000 0.00014 0.00045 0.00059 1.18155 D10 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D11 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D12 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D13 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D14 -1.01545 0.00000 -0.00067 -0.00031 -0.00099 -1.01644 D15 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D16 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D17 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D18 -3.06850 -0.00001 0.00048 -0.00046 0.00003 -3.06847 D19 0.07848 0.00000 0.00060 -0.00003 0.00058 0.07906 D20 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D21 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 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 0.001594 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.610216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6453 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7234 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3261 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.738 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.775 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1939 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4634 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8673 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8754 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.2758 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.064 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.3003 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.0243 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6747 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5492 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.5298 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9143 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7758 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.9606 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2635 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8438 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7797 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3762 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -175.9065 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.7784 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -53.556 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0142 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -50.301 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -170.6353 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -54.6864 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -172.0015 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 67.6641 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 62.4122 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -118.5285 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -179.6442 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -0.5848 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -58.1813 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 120.8781 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 62.4576 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -117.2338 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -175.812 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 4.4965 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.5256 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.783 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 179.8706 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -0.3243 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.1917 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -180.0032 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.4375 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 0.6328 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.4166 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131027 -1.084924 0.562202 2 1 0 -0.951305 -2.129087 0.805868 3 1 0 -0.781416 -0.921126 -0.451111 4 6 0 -0.310315 -0.198792 1.538650 5 1 0 -0.538571 0.843783 1.351032 6 1 0 0.746413 -0.350658 1.335700 7 6 0 -0.589858 -0.544044 2.981079 8 1 0 -0.323836 -1.545822 3.274566 9 6 0 -2.607969 -0.789641 0.645530 10 1 0 -3.052212 -0.916917 1.616213 11 6 0 -3.345749 -0.382861 -0.365819 12 1 0 -4.393377 -0.176855 -0.254453 13 1 0 -2.934658 -0.239391 -1.348479 14 6 0 -1.123953 0.273596 3.863845 15 1 0 -1.302571 -0.026959 4.878766 16 1 0 -1.401936 1.279422 3.607911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087176 0.000000 3 H 1.084372 1.751580 0.000000 4 C 1.553142 2.161915 2.168606 0.000000 5 H 2.166372 3.050493 2.534087 1.083634 0.000000 6 H 2.159219 2.515110 2.419171 1.086703 1.754453 7 C 2.537002 2.715611 3.458152 1.509286 2.141436 8 H 2.867212 2.613118 3.805299 2.197288 3.075111 9 C 1.508474 2.136437 2.134526 2.534952 2.729141 10 H 2.197753 2.557308 3.070889 2.835440 3.080385 11 C 2.501821 3.186772 2.621603 3.588139 3.511763 12 H 3.483452 4.096749 3.693084 4.459495 4.298698 13 H 2.760202 3.485090 2.430325 3.901838 3.768535 14 C 3.570220 3.892803 4.490383 2.508324 2.642350 15 H 4.447633 4.596827 5.429431 3.488620 3.713057 16 H 3.865213 4.435364 4.658661 2.767417 2.455338 6 7 8 9 10 6 H 0.000000 7 C 2.128448 0.000000 8 H 2.516556 1.077247 0.000000 9 C 3.452668 3.096430 3.563833 0.000000 10 H 3.850829 2.839909 3.254181 1.075071 0.000000 11 C 4.431928 4.338506 4.872046 1.316288 2.073602 12 H 5.382957 5.007020 5.557806 2.091209 2.417810 13 H 4.557135 4.933150 5.467696 2.094175 3.043396 14 C 3.206163 1.316461 2.073093 3.700044 3.191763 15 H 4.105659 2.092022 2.416262 4.495112 3.807561 16 H 3.526402 2.092229 3.042272 3.809363 3.393255 11 12 13 14 15 11 C 0.000000 12 H 1.073483 0.000000 13 H 1.074802 1.824462 0.000000 14 C 4.822589 5.277538 5.541672 0.000000 15 H 5.639761 5.993786 6.441072 1.073453 0.000000 16 H 4.725688 5.097776 5.405723 1.074460 1.825261 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 1 0 0.536471 1.326148 1.271716 3 1 0 1.362860 1.659353 -0.236292 4 6 0 -0.659690 0.916514 -0.481931 5 1 0 -0.515757 0.483096 -1.464630 6 1 0 -1.010321 1.936414 -0.615289 7 6 0 -1.696838 0.135298 0.287464 8 1 0 -1.955200 0.539013 1.252203 9 6 0 1.352444 -0.402182 0.317031 10 1 0 0.772564 -1.174215 0.789770 11 6 0 2.537829 -0.683556 -0.181271 12 1 0 2.954658 -1.671220 -0.125247 13 1 0 3.142829 0.061234 -0.665484 14 6 0 -2.276028 -0.969596 -0.133034 15 1 0 -3.007738 -1.486049 0.458724 16 1 0 -2.043922 -1.401662 -1.089020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080437 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 0.383749 0.393969 0.248828 -0.041343 -0.044838 2 H 0.383749 0.514265 -0.023284 -0.048720 0.003157 -0.000460 3 H 0.393969 -0.023284 0.491677 -0.037506 -0.000747 -0.002191 4 C 0.248828 -0.048720 -0.037506 5.455954 0.388738 0.386859 5 H -0.041343 0.003157 -0.000747 0.388738 0.489429 -0.021919 6 H -0.044838 -0.000460 -0.002191 0.386859 -0.021919 0.503814 7 C -0.091484 -0.001454 0.003526 0.270173 -0.048867 -0.048694 8 H 0.000039 0.001978 -0.000037 -0.040623 0.002209 -0.000653 9 C 0.265666 -0.048376 -0.050619 -0.090468 -0.000313 0.004086 10 H -0.039525 -0.000047 0.002173 -0.001729 0.000339 0.000020 11 C -0.080368 0.000662 0.001973 0.000544 0.000861 -0.000026 12 H 0.002671 -0.000066 0.000058 -0.000070 -0.000011 0.000001 13 H -0.001841 0.000083 0.002397 0.000013 0.000046 -0.000001 14 C 0.000618 0.000180 -0.000048 -0.078910 0.001851 0.001058 15 H -0.000071 0.000000 0.000001 0.002580 0.000054 -0.000063 16 H 0.000001 0.000006 0.000000 -0.001787 0.002248 0.000055 7 8 9 10 11 12 1 C -0.091484 0.000039 0.265666 -0.039525 -0.080368 0.002671 2 H -0.001454 0.001978 -0.048376 -0.000047 0.000662 -0.000066 3 H 0.003526 -0.000037 -0.050619 0.002173 0.001973 0.000058 4 C 0.270173 -0.040623 -0.090468 -0.001729 0.000544 -0.000070 5 H -0.048867 0.002209 -0.000313 0.000339 0.000861 -0.000011 6 H -0.048694 -0.000653 0.004086 0.000020 -0.000026 0.000001 7 C 5.288933 0.397754 -0.000178 0.004264 0.000198 0.000001 8 H 0.397754 0.460386 0.000154 0.000078 0.000000 0.000000 9 C -0.000178 0.000154 5.290744 0.394983 0.544566 -0.051777 10 H 0.004264 0.000078 0.394983 0.441859 -0.038967 -0.001941 11 C 0.000198 0.000000 0.544566 -0.038967 5.195736 0.396780 12 H 0.000001 0.000000 -0.051777 -0.001941 0.396780 0.467845 13 H -0.000001 0.000000 -0.054823 0.002189 0.399802 -0.021970 14 C 0.541972 -0.041053 0.000108 0.001674 0.000054 0.000000 15 H -0.051580 -0.002096 0.000002 0.000035 0.000000 0.000000 16 H -0.054382 0.002299 0.000066 0.000050 0.000004 0.000000 13 14 15 16 1 C -0.001841 0.000618 -0.000071 0.000001 2 H 0.000083 0.000180 0.000000 0.000006 3 H 0.002397 -0.000048 0.000001 0.000000 4 C 0.000013 -0.078910 0.002580 -0.001787 5 H 0.000046 0.001851 0.000054 0.002248 6 H -0.000001 0.001058 -0.000063 0.000055 7 C -0.000001 0.541972 -0.051580 -0.054382 8 H 0.000000 -0.041053 -0.002096 0.002299 9 C -0.054823 0.000108 0.000002 0.000066 10 H 0.002189 0.001674 0.000035 0.000050 11 C 0.399802 0.000054 0.000000 0.000004 12 H -0.021970 0.000000 0.000000 0.000000 13 H 0.472544 0.000000 0.000000 0.000000 14 C 0.000000 5.195653 0.395994 0.399413 15 H 0.000000 0.395994 0.466345 -0.021368 16 H 0.000000 0.399413 -0.021368 0.464950 Mulliken atomic charges: 1 1 C -0.458712 2 H 0.218325 3 H 0.218661 4 C -0.453875 5 H 0.224268 6 H 0.222954 7 C -0.210180 8 H 0.219565 9 C -0.203821 10 H 0.234545 11 C -0.421820 12 H 0.208478 13 H 0.201564 14 C -0.418563 15 H 0.210167 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 4 C -0.006653 7 C 0.009385 9 C 0.030724 11 C -0.011778 14 C 0.000049 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= 2.176660769011D+02 E-N=-9.735491332744D+02 KE= 2.312812571522D+02 1|1|UNPC-CHWS-262|FOpt|RHF|3-21G|C6H10|PM1510|27-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.1310271342,-1.0 849240189,0.5622022545|H,-0.9513048624,-2.1290874483,0.8058684792|H,-0 .7814164648,-0.9211255654,-0.4511113467|C,-0.3103145441,-0.1987919298, 1.5386502431|H,-0.5385711501,0.8437827435,1.3510319754|H,0.746412548,- 0.350657798,1.3356995039|C,-0.5898577527,-0.5440444796,2.9810785602|H, -0.3238360334,-1.5458216224,3.2745663657|C,-2.6079688178,-0.7896405676 ,0.6455296084|H,-3.0522120308,-0.9169167639,1.6162128114|C,-3.34574860 33,-0.3828611957,-0.3658185126|H,-4.3933765196,-0.1768546963,-0.254452 8759|H,-2.9346581487,-0.2393909547,-1.348478823|C,-1.1239532015,0.2735 955695,3.8638446391|H,-1.3025713997,-0.026959099,4.8787655534|H,-1.401 9355249,1.2794224365,3.6079114838||Version=EM64W-G09RevC.01|State=1-A| HF=-231.6926612|RMSD=3.427e-009|RMSF=1.556e-005|Dipole=0.1251482,-0.04 78809,0.0053254|Quadrupole=-0.425893,-0.3611192,0.7870122,-1.2323536,- 1.1086831,-0.8120965|PG=C01 [X(C6H10)]||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:07:57 2012.