Entering Link 1 = C:\G09W\l1.exe PID= 1768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2012 ****************************************** %mem=250MB %chk=H:\Computational\Module 3\Part 1\3 test.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53968 2.32588 3.53669 H -1.50444 3.32997 3.16865 H -0.80681 1.98985 4.24017 C -2.50935 1.47829 3.11491 H -2.5446 0.4742 3.48296 C -3.56414 1.96192 2.10243 H -4.10355 2.78805 2.51649 H -3.07788 2.26961 1.20033 C -4.54243 0.81371 1.79234 H -4.00302 -0.01242 1.37828 H -5.02869 0.50603 2.69444 C -5.59722 1.29734 0.77986 H -5.56197 2.30143 0.41181 C -6.56992 0.45558 0.35342 H -6.61031 -0.54962 0.7179 H -7.30004 0.79733 -0.35016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 60.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 120.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -120.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 180.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -120.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 60.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 120.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -60.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539682 2.325884 3.536692 2 1 0 -1.504435 3.329975 3.168645 3 1 0 -0.806810 1.989855 4.240171 4 6 0 -2.509352 1.478294 3.114911 5 1 0 -2.544599 0.474203 3.482958 6 6 0 -3.564141 1.961924 2.102427 7 1 0 -4.103549 2.788052 2.516495 8 1 0 -3.077882 2.269610 1.200329 9 6 0 -4.542432 0.813711 1.792344 10 1 0 -4.003023 -0.012416 1.378277 11 1 0 -5.028691 0.506025 2.694443 12 6 0 -5.597221 1.297341 0.779861 13 1 0 -5.561973 2.301433 0.411814 14 6 0 -6.569923 0.455577 0.353422 15 1 0 -6.610312 -0.549622 0.717898 16 1 0 -7.300039 0.797334 -0.350165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797823 2.733930 3.804822 2.148263 2.952672 8 H 2.797823 2.733930 3.804822 2.148263 2.952672 9 C 3.787601 4.177944 4.618446 2.514810 2.639086 10 H 4.024233 4.540918 4.734480 2.732978 2.606430 11 H 4.024233 4.540918 4.734480 2.732978 2.606430 12 C 5.012149 5.156431 5.949904 3.875582 4.159662 13 H 5.093553 5.012149 6.112690 4.159662 4.677097 14 C 6.239758 6.468911 7.118588 5.015975 5.098782 15 H 6.474984 6.864941 7.248171 5.164880 5.022329 16 H 7.115182 7.237770 8.040852 5.951566 6.116489 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468845 1.070000 0.000000 11 H 2.148263 2.468845 3.024610 1.070000 1.747303 12 C 2.514810 2.732978 2.732978 1.540000 2.148263 13 H 2.639086 2.606430 2.606430 2.271265 2.952672 14 C 3.789832 4.025211 4.025211 2.511867 2.803270 15 H 4.183772 4.545203 4.545203 2.699859 2.742744 16 H 4.618269 4.732678 4.732678 3.492135 3.809661 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.952672 1.070000 0.000000 14 C 2.803270 1.355200 2.103938 0.000000 15 H 2.742744 2.107479 3.053066 1.070000 0.000000 16 H 3.809661 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900169 2.473273 0.000000 2 1 0 -2.827874 1.940109 0.000000 3 1 0 -1.900169 3.543273 0.000000 4 6 0 -0.725192 1.797998 0.000000 5 1 0 0.202513 2.331162 0.000000 6 6 0 -0.725192 0.257998 0.000000 7 1 0 -1.229595 -0.098668 0.873652 8 1 0 -1.229595 -0.098668 -0.873652 9 6 0 0.726734 -0.255335 0.000000 10 1 0 1.231137 0.101331 -0.873652 11 1 0 1.231137 0.101331 0.873652 12 6 0 0.726734 -1.795335 0.000000 13 1 0 -0.200971 -2.328499 0.000000 14 6 0 1.897678 -2.477579 0.000000 15 1 0 2.828535 -1.949936 0.000000 16 1 0 1.891321 -3.547560 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9218044 1.2884472 1.2282787 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5728251347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.677460470 A.U. after 11 cycles Convg = 0.4562D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17727 -11.17718 -11.16564 -11.16543 -11.15950 Alpha occ. eigenvalues -- -11.15943 -1.09367 -1.04155 -0.97222 -0.85509 Alpha occ. eigenvalues -- -0.77484 -0.75051 -0.63996 -0.63492 -0.61805 Alpha occ. eigenvalues -- -0.58769 -0.55963 -0.52220 -0.50140 -0.48900 Alpha occ. eigenvalues -- -0.45673 -0.35327 -0.35168 Alpha virt. eigenvalues -- 0.16392 0.18999 0.28293 0.29563 0.30516 Alpha virt. eigenvalues -- 0.31525 0.32394 0.34201 0.36251 0.37114 Alpha virt. eigenvalues -- 0.39507 0.42045 0.45161 0.46760 0.50818 Alpha virt. eigenvalues -- 0.57529 0.57781 0.88737 0.89937 0.94297 Alpha virt. eigenvalues -- 0.95782 0.99957 1.00073 1.03413 1.05521 Alpha virt. eigenvalues -- 1.06837 1.09101 1.09867 1.10194 1.14873 Alpha virt. eigenvalues -- 1.19883 1.22273 1.29187 1.33241 1.34050 Alpha virt. eigenvalues -- 1.37848 1.39301 1.41284 1.41507 1.43973 Alpha virt. eigenvalues -- 1.44217 1.46545 1.58967 1.64525 1.66150 Alpha virt. eigenvalues -- 1.74274 1.76094 2.01719 2.05456 2.15370 Alpha virt. eigenvalues -- 2.63621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217143 0.400636 0.393933 0.540814 -0.038977 -0.088477 2 H 0.400636 0.463108 -0.019126 -0.054188 0.001948 -0.001182 3 H 0.393933 -0.019126 0.464591 -0.050558 -0.001372 0.002584 4 C 0.540814 -0.054188 -0.050558 5.282972 0.400138 0.272573 5 H -0.038977 0.001948 -0.001372 0.400138 0.445525 -0.033161 6 C -0.088477 -0.001182 0.002584 0.272573 -0.033161 5.445484 7 H -0.001820 0.000752 -0.000015 -0.044605 0.001586 0.387913 8 H -0.001820 0.000752 -0.000015 -0.044605 0.001586 0.387913 9 C 0.003483 0.000009 -0.000070 -0.075986 -0.003163 0.243210 10 H 0.000055 0.000002 0.000000 -0.000671 0.001100 -0.044327 11 H 0.000055 0.000002 0.000000 -0.000671 0.001100 -0.044327 12 C -0.000074 0.000001 0.000000 0.004547 0.000062 -0.076016 13 H -0.000001 0.000000 0.000000 0.000063 0.000002 -0.003190 14 C 0.000000 0.000000 0.000000 -0.000073 -0.000001 0.003432 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000007 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.001820 -0.001820 0.003483 0.000055 0.000055 -0.000074 2 H 0.000752 0.000752 0.000009 0.000002 0.000002 0.000001 3 H -0.000015 -0.000015 -0.000070 0.000000 0.000000 0.000000 4 C -0.044605 -0.044605 -0.075986 -0.000671 -0.000671 0.004547 5 H 0.001586 0.001586 -0.003163 0.001100 0.001100 0.000062 6 C 0.387913 0.387913 0.243210 -0.044327 -0.044327 -0.076016 7 H 0.489322 -0.023796 -0.044303 0.003149 -0.001919 -0.000674 8 H -0.023796 0.489322 -0.044303 -0.001919 0.003149 -0.000674 9 C -0.044303 -0.044303 5.445055 0.387889 0.387889 0.272328 10 H 0.003149 -0.001919 0.387889 0.489297 -0.023774 -0.044590 11 H -0.001919 0.003149 0.387889 -0.023774 0.489297 -0.044590 12 C -0.000674 -0.000674 0.272328 -0.044590 -0.044590 5.282220 13 H 0.001100 0.001100 -0.033218 0.001589 0.001589 0.400222 14 C 0.000054 0.000054 -0.087214 -0.001783 -0.001783 0.540937 15 H 0.000002 0.000002 -0.001119 0.000745 0.000745 -0.054170 16 H 0.000000 0.000000 0.002550 -0.000016 -0.000016 -0.050573 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000063 -0.000073 0.000001 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.003190 0.003432 0.000007 -0.000070 7 H 0.001100 0.000054 0.000002 0.000000 8 H 0.001100 0.000054 0.000002 0.000000 9 C -0.033218 -0.087214 -0.001119 0.002550 10 H 0.001589 -0.001783 0.000745 -0.000016 11 H 0.001589 -0.001783 0.000745 -0.000016 12 C 0.400222 0.540937 -0.054170 -0.050573 13 H 0.446520 -0.039649 0.001977 -0.001389 14 C -0.039649 5.217029 0.400391 0.394075 15 H 0.001977 0.400391 0.463423 -0.019114 16 H -0.001389 0.394075 -0.019114 0.464396 Mulliken atomic charges: 1 1 C -0.424948 2 H 0.207287 3 H 0.210048 4 C -0.229750 5 H 0.223627 6 C -0.452369 7 H 0.233253 8 H 0.233253 9 C -0.453037 10 H 0.233254 11 H 0.233254 12 C -0.228956 13 H 0.223285 14 C -0.425470 15 H 0.207112 16 H 0.210157 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007613 4 C -0.006123 6 C 0.014138 9 C 0.013471 12 C -0.005671 14 C -0.008202 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 962.2112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= 0.0029 Z= 0.0000 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9829 YY= -38.2145 ZZ= -42.4338 XY= 1.5360 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2275 YY= 0.9959 ZZ= -3.2234 XY= 1.5360 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0303 YYY= -0.0476 ZZZ= 0.0000 XYY= 0.0155 XXY= 0.0158 XXZ= 0.0000 XZZ= 0.0008 YZZ= 0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.1539 YYYY= -761.0108 ZZZZ= -56.3870 XXXY= 236.1251 XXXZ= 0.0000 YYYX= 234.8009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.8819 XXZZ= -93.9839 YYZZ= -169.7227 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 96.7433 N-N= 2.105728251347D+02 E-N=-9.592211977878D+02 KE= 2.311343583032D+02 Symmetry A' KE= 2.232834464143D+02 Symmetry A" KE= 7.850911888844D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034918144 -0.040918696 -0.011093183 2 1 0.003535956 0.003020399 0.001565772 3 1 0.003882882 0.004293711 0.001334565 4 6 0.032764121 0.052675668 0.004783481 5 1 -0.002474508 -0.002964496 -0.000760622 6 6 0.008020725 -0.031840971 0.018792676 7 1 -0.004509373 0.008485805 0.002926907 8 1 0.004142464 0.004112585 -0.008175375 9 6 -0.008470366 0.031539411 -0.019024289 10 1 0.004506801 -0.008520378 -0.002928237 11 1 -0.004156483 -0.004141372 0.008188733 12 6 -0.033198351 -0.051662527 -0.005520949 13 1 0.002836250 0.003168794 0.000962049 14 6 0.035469826 0.040027743 0.011874049 15 1 -0.003595265 -0.003057198 -0.001597496 16 1 -0.003836535 -0.004218477 -0.001328082 ------------------------------------------------------------------- Cartesian Forces: Max 0.052675668 RMS 0.018879128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043283757 RMS 0.009121859 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 0.01219 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=-1.47236233D-02 EMin= 2.36824097D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03410668 RMS(Int)= 0.00063362 Iteration 2 RMS(Cart)= 0.00144500 RMS(Int)= 0.00011051 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00011051 ClnCor: largest displacement from symmetrization is 3.64D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00623 0.00623 2.02824 R2 2.02201 0.00219 0.00000 0.00565 0.00565 2.02766 R3 2.56096 -0.04324 0.00000 -0.07805 -0.07805 2.48290 R4 2.02201 0.00260 0.00000 0.00672 0.00672 2.02873 R5 2.91018 -0.00589 0.00000 -0.01963 -0.01963 2.89054 R6 2.02201 0.00996 0.00000 0.02573 0.02573 2.04774 R7 2.02201 0.00996 0.00000 0.02573 0.02573 2.04774 R8 2.91018 0.00618 0.00000 0.02062 0.02062 2.93080 R9 2.02201 0.00998 0.00000 0.02580 0.02580 2.04780 R10 2.02201 0.00998 0.00000 0.02580 0.02580 2.04780 R11 2.91018 -0.00624 0.00000 -0.02080 -0.02080 2.88938 R12 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908 R13 2.56096 -0.04328 0.00000 -0.07813 -0.07813 2.48283 R14 2.02201 0.00246 0.00000 0.00637 0.00637 2.02837 R15 2.02201 0.00214 0.00000 0.00554 0.00554 2.02755 A1 2.09241 -0.00660 0.00000 -0.03779 -0.03779 2.05463 A2 2.09836 0.00204 0.00000 0.01166 0.01166 2.11002 A3 2.09241 0.00457 0.00000 0.02613 0.02613 2.11854 A4 2.09836 -0.00493 0.00000 -0.01661 -0.01661 2.08174 A5 2.09241 0.01582 0.00000 0.06740 0.06740 2.15982 A6 2.09241 -0.01090 0.00000 -0.05079 -0.05079 2.04162 A7 1.91063 -0.00387 0.00000 -0.01251 -0.01279 1.89784 A8 1.91063 -0.00387 0.00000 -0.01251 -0.01279 1.89784 A9 1.91063 0.01321 0.00000 0.06311 0.06290 1.97354 A10 1.91063 0.00093 0.00000 -0.01838 -0.01873 1.89191 A11 1.91063 -0.00320 0.00000 -0.00985 -0.01005 1.90059 A12 1.91063 -0.00320 0.00000 -0.00985 -0.01005 1.90059 A13 1.91063 -0.00316 0.00000 -0.00964 -0.00983 1.90080 A14 1.91063 -0.00316 0.00000 -0.00964 -0.00983 1.90080 A15 1.91063 0.01311 0.00000 0.06265 0.06245 1.97308 A16 1.91063 0.00091 0.00000 -0.01848 -0.01882 1.89181 A17 1.91063 -0.00384 0.00000 -0.01245 -0.01273 1.89791 A18 1.91063 -0.00384 0.00000 -0.01245 -0.01273 1.89791 A19 2.09241 -0.01073 0.00000 -0.05072 -0.05072 2.04169 A20 2.09836 0.01459 0.00000 0.06216 0.06216 2.16052 A21 2.09241 -0.00386 0.00000 -0.01144 -0.01144 2.08098 A22 2.09836 0.00217 0.00000 0.01240 0.01240 2.11075 A23 2.09241 0.00443 0.00000 0.02533 0.02533 2.11774 A24 2.09241 -0.00659 0.00000 -0.03772 -0.03772 2.05469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00180 0.00000 0.01892 0.01884 -1.02835 D6 1.04720 -0.00180 0.00000 -0.01892 -0.01884 1.02835 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 2.09439 0.00180 0.00000 0.01892 0.01884 2.11324 D9 -2.09439 -0.00180 0.00000 -0.01892 -0.01884 -2.11324 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.04720 0.00138 0.00000 0.01722 0.01722 -1.02997 D12 1.04720 -0.00138 0.00000 -0.01722 -0.01722 1.02997 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 -0.00001 0.00000 -0.00007 -0.00006 3.14153 D15 -1.04720 -0.00277 0.00000 -0.03451 -0.03451 -1.08171 D16 1.04720 -0.00139 0.00000 -0.01729 -0.01729 1.02991 D17 1.04720 0.00277 0.00000 0.03451 0.03451 1.08171 D18 3.14159 0.00001 0.00000 0.00007 0.00006 -3.14153 D19 -1.04720 0.00139 0.00000 0.01729 0.01729 -1.02991 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -2.09439 -0.00180 0.00000 -0.01894 -0.01886 -2.11326 D23 1.04720 -0.00180 0.00000 -0.01894 -0.01886 1.02833 D24 2.09439 0.00180 0.00000 0.01894 0.01886 2.11326 D25 -1.04720 0.00180 0.00000 0.01894 0.01886 -1.02833 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.043284 0.000450 NO RMS Force 0.009122 0.000300 NO Maximum Displacement 0.094045 0.001800 NO RMS Displacement 0.033118 0.001200 NO Predicted change in Energy=-7.736399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525606 2.321232 3.549494 2 1 0 -1.454669 3.335367 3.205303 3 1 0 -0.792188 1.981130 4.255002 4 6 0 -2.479929 1.527672 3.118390 5 1 0 -2.526365 0.517900 3.479956 6 6 0 -3.551950 1.955233 2.114563 7 1 0 -4.097126 2.797038 2.524891 8 1 0 -3.065330 2.275499 1.200861 9 6 0 -4.556223 0.822252 1.778233 10 1 0 -4.011236 -0.019674 1.367808 11 1 0 -5.043030 0.501864 2.691835 12 6 0 -5.627528 1.250279 0.774780 13 1 0 -5.580744 2.260294 0.413391 14 6 0 -6.582367 0.457867 0.342823 15 1 0 -6.654946 -0.556614 0.685870 16 1 0 -7.314830 0.799840 -0.362679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073298 0.000000 3 H 1.072992 1.837037 0.000000 4 C 1.313896 2.080018 2.084702 0.000000 5 H 2.063580 3.026894 2.397730 1.073557 0.000000 6 C 2.509791 2.737348 3.492626 1.529610 2.232050 7 H 2.808722 2.781248 3.818587 2.139827 2.928124 8 H 2.808722 2.781248 3.818587 2.139827 2.928124 9 C 3.816929 4.239329 4.652455 2.569948 2.666236 10 H 4.051907 4.600948 4.764596 2.793513 2.637232 11 H 4.051907 4.600948 4.764596 2.793513 2.637232 12 C 5.066729 5.260019 6.002217 3.934061 4.179901 13 H 5.126696 5.096574 6.145420 4.179571 4.665726 14 C 6.271021 6.539655 7.152038 5.067371 5.127997 15 H 6.541595 6.966918 7.317840 5.262335 5.099674 16 H 7.150863 7.314430 8.078569 6.001987 6.146115 6 7 8 9 10 6 C 0.000000 7 H 1.083615 0.000000 8 H 1.083615 1.757744 0.000000 9 C 1.550911 2.160566 2.160566 0.000000 10 H 2.160750 3.046323 2.488057 1.083650 0.000000 11 H 2.160750 2.488057 3.046323 1.083650 1.757740 12 C 2.569047 2.792397 2.792397 1.528994 2.139361 13 H 2.665156 2.635840 2.635840 2.231682 2.927887 14 C 3.816359 4.050872 4.050872 2.509669 2.808799 15 H 4.240179 4.601241 4.601241 2.738461 2.782543 16 H 4.650906 4.762402 4.762402 3.491980 3.818367 11 12 13 14 15 11 H 0.000000 12 C 2.139361 0.000000 13 H 2.927887 1.073741 0.000000 14 C 2.808799 1.313857 2.063243 0.000000 15 H 2.782543 2.080470 3.027065 1.073368 0.000000 16 H 3.818367 2.084153 2.396302 1.072931 1.837082 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650063 2.666226 0.000000 2 1 0 0.846867 3.378157 0.000000 3 1 0 2.653617 3.045951 0.000000 4 6 0 1.407066 1.374996 0.000000 5 1 0 2.230267 0.685891 0.000000 6 6 0 0.000000 0.775103 0.000000 7 1 0 -0.527976 1.125884 0.878872 8 1 0 -0.527976 1.125884 -0.878872 9 6 0 0.000413 -0.775808 0.000000 10 1 0 0.528311 -1.126822 -0.878870 11 1 0 0.528311 -1.126822 0.878870 12 6 0 -1.406360 -1.374817 0.000000 13 1 0 -2.229432 -0.685271 0.000000 14 6 0 -1.650843 -2.665727 0.000000 15 1 0 -0.848942 -3.379222 0.000000 16 1 0 -2.655081 -3.043467 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0258584 1.2634690 1.2096148 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6271510167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. DSYEVD returned Info= 1828 IAlg= 4 N= 58 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.684864467 A.U. after 12 cycles Convg = 0.3461D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442378 -0.000702292 -0.000068104 2 1 0.002570481 0.001722360 0.001324694 3 1 0.000799076 0.001866729 -0.000112602 4 6 -0.005147496 0.000018642 -0.004018708 5 1 -0.001412215 -0.002215340 -0.000227889 6 6 0.000192966 -0.005875556 0.002464773 7 1 -0.000663316 0.001668052 -0.001232884 8 1 -0.000715422 0.001694390 -0.001166020 9 6 -0.000015429 0.005760306 -0.002281024 10 1 0.000676620 -0.001646893 0.001252442 11 1 0.000744223 -0.001681064 0.001165691 12 6 0.004972097 0.000191624 0.003799197 13 1 0.001437154 0.002106653 0.000290135 14 6 0.000400651 0.000646922 0.000057397 15 1 -0.002528246 -0.001649291 -0.001320563 16 1 -0.000868766 -0.001905242 0.000073464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875556 RMS 0.002166741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005110335 RMS 0.001886346 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= -7.40D-03 DEPred=-7.74D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7609D-01 Trust test= 9.57D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776702 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03947 Eigenvalues --- 0.03949 0.05280 0.05317 0.09247 0.09273 Eigenvalues --- 0.12788 0.12791 0.14761 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.21024 0.22000 Eigenvalues --- 0.22022 0.24063 0.28039 0.28519 0.29154 Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37402 Eigenvalues --- 0.53930 0.60207 RFO step: Lambda=-1.00810827D-03 EMin= 2.36824097D-03 Quartic linear search produced a step of -0.00994. Iteration 1 RMS(Cart)= 0.02005537 RMS(Int)= 0.00016744 Iteration 2 RMS(Cart)= 0.00018405 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 8.17D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 0.00137 -0.00006 0.00410 0.00404 2.03228 R2 2.02766 -0.00012 -0.00006 0.00011 0.00005 2.02771 R3 2.48290 0.00425 0.00078 0.00196 0.00273 2.48564 R4 2.02873 0.00207 -0.00007 0.00598 0.00592 2.03465 R5 2.89054 -0.00477 0.00020 -0.01798 -0.01778 2.87276 R6 2.04774 0.00116 -0.00026 0.00500 0.00475 2.05248 R7 2.04774 0.00116 -0.00026 0.00500 0.00475 2.05248 R8 2.93080 -0.00511 -0.00020 -0.01613 -0.01633 2.91447 R9 2.04780 0.00115 -0.00026 0.00496 0.00471 2.05251 R10 2.04780 0.00115 -0.00026 0.00496 0.00471 2.05251 R11 2.88938 -0.00446 0.00021 -0.01699 -0.01679 2.87259 R12 2.02908 0.00195 -0.00007 0.00569 0.00562 2.03469 R13 2.48283 0.00432 0.00078 0.00210 0.00287 2.48570 R14 2.02837 0.00131 -0.00006 0.00394 0.00388 2.03225 R15 2.02755 -0.00006 -0.00006 0.00025 0.00019 2.02774 A1 2.05463 -0.00345 0.00038 -0.02405 -0.02368 2.03095 A2 2.11002 0.00278 -0.00012 0.01799 0.01787 2.12789 A3 2.11854 0.00067 -0.00026 0.00607 0.00581 2.12435 A4 2.08174 0.00076 0.00017 0.00494 0.00511 2.08685 A5 2.15982 0.00180 -0.00067 0.01310 0.01243 2.17225 A6 2.04162 -0.00256 0.00050 -0.01804 -0.01753 2.02409 A7 1.89784 0.00190 0.00013 0.01174 0.01187 1.90971 A8 1.89784 0.00190 0.00013 0.01174 0.01187 1.90971 A9 1.97354 -0.00422 -0.00063 -0.01207 -0.01266 1.96088 A10 1.89191 -0.00149 0.00019 -0.01520 -0.01506 1.87685 A11 1.90059 0.00098 0.00010 0.00167 0.00181 1.90240 A12 1.90059 0.00098 0.00010 0.00167 0.00181 1.90240 A13 1.90080 0.00093 0.00010 0.00140 0.00154 1.90234 A14 1.90080 0.00093 0.00010 0.00140 0.00154 1.90234 A15 1.97308 -0.00413 -0.00062 -0.01167 -0.01226 1.96082 A16 1.89181 -0.00148 0.00019 -0.01527 -0.01512 1.87669 A17 1.89791 0.00189 0.00013 0.01185 0.01197 1.90987 A18 1.89791 0.00189 0.00013 0.01185 0.01197 1.90987 A19 2.04169 -0.00256 0.00050 -0.01809 -0.01759 2.02410 A20 2.16052 0.00172 -0.00062 0.01236 0.01174 2.17226 A21 2.08098 0.00084 0.00011 0.00573 0.00585 2.08682 A22 2.11075 0.00267 -0.00012 0.01737 0.01725 2.12800 A23 2.11774 0.00079 -0.00025 0.00674 0.00649 2.12423 A24 2.05469 -0.00346 0.00037 -0.02411 -0.02374 2.03095 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.02835 -0.00018 -0.00019 0.00249 0.00226 -1.02609 D6 1.02835 0.00018 0.00019 -0.00249 -0.00226 1.02609 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11324 -0.00018 -0.00019 0.00249 0.00226 2.11550 D9 -2.11324 0.00018 0.00019 -0.00249 -0.00226 -2.11550 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.02997 0.00035 -0.00017 0.00837 0.00820 -1.02177 D12 1.02997 -0.00035 0.00017 -0.00837 -0.00820 1.02177 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14153 0.00002 0.00000 0.00020 0.00020 -3.14146 D15 -1.08171 -0.00069 0.00034 -0.01654 -0.01620 -1.09791 D16 1.02991 -0.00034 0.00017 -0.00817 -0.00800 1.02191 D17 1.08171 0.00069 -0.00034 0.01654 0.01620 1.09791 D18 -3.14153 -0.00002 0.00000 -0.00020 -0.00020 3.14146 D19 -1.02991 0.00034 -0.00017 0.00817 0.00800 -1.02191 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -2.11326 0.00018 0.00019 -0.00247 -0.00225 -2.11551 D23 1.02833 0.00018 0.00019 -0.00247 -0.00225 1.02609 D24 2.11326 -0.00018 -0.00019 0.00247 0.00225 2.11551 D25 -1.02833 -0.00018 -0.00019 0.00247 0.00225 -1.02609 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.053977 0.001800 NO RMS Displacement 0.020076 0.001200 NO Predicted change in Energy=-5.070381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533100 2.318249 3.544828 2 1 0 -1.436512 3.338347 3.218279 3 1 0 -0.802358 1.972578 4.250446 4 6 0 -2.493851 1.535122 3.104606 5 1 0 -2.554928 0.519582 3.457034 6 6 0 -3.559808 1.958856 2.107013 7 1 0 -4.112486 2.804262 2.506398 8 1 0 -3.083942 2.284366 1.186541 9 6 0 -4.548262 0.819469 1.785533 10 1 0 -3.995507 -0.025964 1.386274 11 1 0 -5.024001 0.493906 2.706068 12 6 0 -5.614119 1.243262 0.787994 13 1 0 -5.552999 2.258834 0.435588 14 6 0 -6.574928 0.460185 0.347706 15 1 0 -6.671673 -0.559920 0.674137 16 1 0 -7.305591 0.806044 -0.357923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075437 0.000000 3 H 1.073018 1.825608 0.000000 4 C 1.315343 2.093445 2.089370 0.000000 5 H 2.070518 3.041924 2.410851 1.076689 0.000000 6 C 2.510781 2.765193 3.492567 1.520199 2.214464 7 H 2.822725 2.820082 3.832799 2.142089 2.923946 8 H 2.822725 2.820082 3.832799 2.142089 2.923946 9 C 3.799035 4.252117 4.630038 2.544153 2.618631 10 H 4.027175 4.606874 4.732214 2.764891 2.580879 11 H 4.027175 4.606874 4.732214 2.764891 2.580879 12 C 5.040877 5.267643 5.972731 3.897171 4.123850 13 H 5.082371 5.084701 6.099481 4.123809 4.598105 14 C 6.252521 6.551895 7.130307 5.040949 5.082504 15 H 6.552072 7.005430 7.324779 5.267881 5.085020 16 H 7.130210 7.324471 8.055428 5.972730 6.099571 6 7 8 9 10 6 C 0.000000 7 H 1.086128 0.000000 8 H 1.086128 1.752203 0.000000 9 C 1.542270 2.156143 2.156143 0.000000 10 H 2.156109 3.046069 2.491680 1.086141 0.000000 11 H 2.156109 2.491680 3.046069 1.086141 1.752119 12 C 2.544028 2.764875 2.764875 1.520110 2.142143 13 H 2.618484 2.580857 2.580857 2.214412 2.924019 14 C 3.798964 4.027190 4.027190 2.510738 2.822832 15 H 4.252184 4.606988 4.606988 2.765282 2.820304 16 H 4.629879 4.732138 4.732138 3.492485 3.832900 11 12 13 14 15 11 H 0.000000 12 C 2.142143 0.000000 13 H 2.924019 1.076714 0.000000 14 C 2.822832 1.315377 2.070556 0.000000 15 H 2.820304 2.093525 3.041991 1.075421 0.000000 16 H 3.832900 2.089346 2.410776 1.073033 1.825611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681948 2.635247 0.000000 2 1 0 0.908726 3.382704 0.000000 3 1 0 2.692756 2.995299 0.000000 4 6 0 1.405996 1.349177 0.000000 5 1 0 2.210169 0.633242 0.000000 6 6 0 0.000000 0.771094 0.000000 7 1 0 -0.535807 1.124689 0.876101 8 1 0 -0.535807 1.124689 -0.876101 9 6 0 0.000002 -0.771176 0.000000 10 1 0 0.535942 -1.124716 -0.876060 11 1 0 0.535942 -1.124716 0.876060 12 6 0 -1.405947 -1.349141 0.000000 13 1 0 -2.210104 -0.633149 0.000000 14 6 0 -1.681999 -2.635225 0.000000 15 1 0 -0.908925 -3.382811 0.000000 16 1 0 -2.692889 -2.995089 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0886496 1.2745137 1.2198287 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1429505608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685385902 A.U. after 10 cycles Convg = 0.3782D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486672 0.000202395 0.000299532 2 1 0.000133220 -0.000170746 0.000171074 3 1 0.000200313 0.000114176 0.000111127 4 6 -0.000985756 -0.000284785 -0.000656007 5 1 0.000338650 0.000255837 0.000163130 6 6 0.000335704 -0.000308688 0.000383202 7 1 0.000119936 -0.000020059 -0.000432180 8 1 -0.000351890 0.000218433 0.000173281 9 6 -0.000275971 0.000294365 -0.000331011 10 1 -0.000130636 0.000029611 0.000414993 11 1 0.000336692 -0.000206609 -0.000184696 12 6 0.000928238 0.000257629 0.000621881 13 1 -0.000340506 -0.000275294 -0.000156912 14 6 -0.000470384 -0.000146084 -0.000309020 15 1 -0.000126647 0.000164064 -0.000163319 16 1 -0.000197636 -0.000124246 -0.000105074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985756 RMS 0.000341996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000880610 RMS 0.000250852 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 1 2 3 DE= -5.21D-04 DEPred=-5.07D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 7.76D-02 DXNew= 8.4853D-01 2.3292D-01 Trust test= 1.03D+00 RLast= 7.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01254 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03982 Eigenvalues --- 0.03982 0.05013 0.05324 0.09140 0.09147 Eigenvalues --- 0.12734 0.12735 0.14430 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16417 0.20378 0.21971 Eigenvalues --- 0.22000 0.24190 0.28379 0.28519 0.30249 Eigenvalues --- 0.37034 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37593 Eigenvalues --- 0.53930 0.59525 RFO step: Lambda=-2.16832607D-05 EMin= 2.36824097D-03 Quartic linear search produced a step of 0.02826. Iteration 1 RMS(Cart)= 0.00303414 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 4.91D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 -0.00020 0.00011 -0.00057 -0.00046 2.03182 R2 2.02771 0.00017 0.00000 0.00049 0.00049 2.02820 R3 2.48564 0.00088 0.00008 0.00150 0.00158 2.48721 R4 2.03465 -0.00021 0.00017 -0.00060 -0.00043 2.03421 R5 2.87276 0.00015 -0.00050 0.00062 0.00011 2.87287 R6 2.05248 -0.00024 0.00013 -0.00063 -0.00050 2.05199 R7 2.05248 -0.00024 0.00013 -0.00063 -0.00050 2.05199 R8 2.91447 0.00023 -0.00046 0.00098 0.00051 2.91498 R9 2.05251 -0.00024 0.00013 -0.00065 -0.00052 2.05199 R10 2.05251 -0.00024 0.00013 -0.00065 -0.00052 2.05199 R11 2.87259 0.00018 -0.00047 0.00074 0.00027 2.87286 R12 2.03469 -0.00023 0.00016 -0.00065 -0.00049 2.03420 R13 2.48570 0.00084 0.00008 0.00142 0.00150 2.48720 R14 2.03225 -0.00019 0.00011 -0.00055 -0.00044 2.03181 R15 2.02774 0.00016 0.00001 0.00046 0.00047 2.02821 A1 2.03095 -0.00026 -0.00067 -0.00154 -0.00221 2.02873 A2 2.12789 0.00013 0.00051 0.00071 0.00122 2.12910 A3 2.12435 0.00013 0.00016 0.00083 0.00100 2.12535 A4 2.08685 -0.00069 0.00014 -0.00404 -0.00390 2.08295 A5 2.17225 0.00056 0.00035 0.00269 0.00304 2.17529 A6 2.02409 0.00013 -0.00050 0.00135 0.00085 2.02494 A7 1.90971 0.00009 0.00034 0.00147 0.00180 1.91151 A8 1.90971 0.00009 0.00034 0.00147 0.00180 1.91151 A9 1.96088 0.00008 -0.00036 0.00150 0.00114 1.96203 A10 1.87685 -0.00020 -0.00043 -0.00390 -0.00433 1.87252 A11 1.90240 -0.00005 0.00005 -0.00040 -0.00035 1.90205 A12 1.90240 -0.00005 0.00005 -0.00040 -0.00035 1.90205 A13 1.90234 -0.00005 0.00004 -0.00034 -0.00030 1.90204 A14 1.90234 -0.00005 0.00004 -0.00034 -0.00030 1.90204 A15 1.96082 0.00011 -0.00035 0.00158 0.00123 1.96205 A16 1.87669 -0.00018 -0.00043 -0.00376 -0.00419 1.87250 A17 1.90987 0.00008 0.00034 0.00130 0.00164 1.91151 A18 1.90987 0.00008 0.00034 0.00130 0.00164 1.91151 A19 2.02410 0.00013 -0.00050 0.00134 0.00084 2.02494 A20 2.17226 0.00057 0.00033 0.00272 0.00305 2.17531 A21 2.08682 -0.00070 0.00017 -0.00406 -0.00389 2.08293 A22 2.12800 0.00011 0.00049 0.00060 0.00109 2.12909 A23 2.12423 0.00014 0.00018 0.00094 0.00112 2.12535 A24 2.03095 -0.00025 -0.00067 -0.00154 -0.00221 2.02874 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02609 0.00006 0.00006 0.00151 0.00157 -1.02452 D6 1.02609 -0.00006 -0.00006 -0.00151 -0.00157 1.02452 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11550 0.00006 0.00006 0.00151 0.00157 2.11708 D9 -2.11550 -0.00006 -0.00006 -0.00151 -0.00157 -2.11708 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.02177 0.00014 0.00023 0.00244 0.00267 -1.01910 D12 1.02177 -0.00014 -0.00023 -0.00244 -0.00267 1.01910 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14146 -0.00001 0.00001 -0.00012 -0.00011 -3.14158 D15 -1.09791 -0.00028 -0.00046 -0.00500 -0.00546 -1.10338 D16 1.02191 -0.00014 -0.00023 -0.00256 -0.00279 1.01912 D17 1.09791 0.00028 0.00046 0.00500 0.00546 1.10338 D18 3.14146 0.00001 -0.00001 0.00012 0.00011 3.14158 D19 -1.02191 0.00014 0.00023 0.00256 0.00279 -1.01912 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -2.11551 -0.00007 -0.00006 -0.00152 -0.00158 -2.11708 D23 1.02609 -0.00007 -0.00006 -0.00152 -0.00158 1.02451 D24 2.11551 0.00007 0.00006 0.00152 0.00158 2.11708 D25 -1.02609 0.00007 0.00006 0.00152 0.00158 -1.02451 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.009489 0.001800 NO RMS Displacement 0.003034 0.001200 NO Predicted change in Energy=-1.128331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530756 2.318587 3.546523 2 1 0 -1.431491 3.338821 3.222005 3 1 0 -0.800263 1.971958 4.252323 4 6 0 -2.492990 1.536836 3.104602 5 1 0 -2.552322 0.521833 3.458178 6 6 0 -3.559687 1.959005 2.107048 7 1 0 -4.112880 2.805046 2.503653 8 1 0 -3.086219 2.286102 1.186213 9 6 0 -4.548321 0.819422 1.785506 10 1 0 -3.995116 -0.026623 1.388917 11 1 0 -5.021772 0.492319 2.706352 12 6 0 -5.615029 1.241552 0.787958 13 1 0 -5.555722 2.256543 0.434368 14 6 0 -6.577252 0.459795 0.346049 15 1 0 -6.676494 -0.560430 0.670581 16 1 0 -7.307754 0.806411 -0.359753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075194 0.000000 3 H 1.073278 1.824367 0.000000 4 C 1.316177 2.094687 2.090913 0.000000 5 H 2.068749 3.040963 2.408991 1.076460 0.000000 6 C 2.513553 2.770603 3.495253 1.520258 2.214904 7 H 2.826939 2.826799 3.837357 2.143255 2.925666 8 H 2.826939 2.826799 3.837357 2.143255 2.925666 9 C 3.801891 4.257409 4.632652 2.545404 2.621145 10 H 4.028441 4.610704 4.732917 2.764844 2.581531 11 H 4.028441 4.610704 4.732917 2.764844 2.581531 12 C 5.044896 5.274952 5.976394 3.898867 4.126530 13 H 5.088193 5.094265 6.105093 4.126556 4.601419 14 C 6.258216 6.560394 7.135770 5.044882 5.088149 15 H 6.560367 7.015981 7.332937 5.274912 5.094193 16 H 7.135781 7.332977 8.060842 5.976390 6.105057 6 7 8 9 10 6 C 0.000000 7 H 1.085865 0.000000 8 H 1.085865 1.748995 0.000000 9 C 1.542542 2.155933 2.155933 0.000000 10 H 2.155928 3.045464 2.493167 1.085869 0.000000 11 H 2.155928 2.493167 3.045464 1.085869 1.748988 12 C 2.545421 2.764882 2.764882 1.520251 2.143254 13 H 2.621172 2.581587 2.581587 2.214892 2.925662 14 C 3.801900 4.028472 4.028472 2.513549 2.826943 15 H 4.257403 4.610716 4.610716 2.770591 2.826791 16 H 4.632665 4.732954 4.732954 3.495250 3.837364 11 12 13 14 15 11 H 0.000000 12 C 2.143254 0.000000 13 H 2.925662 1.076452 0.000000 14 C 2.826943 1.316169 2.068725 0.000000 15 H 2.826791 2.094666 3.040931 1.075188 0.000000 16 H 3.837364 2.090910 2.408967 1.073281 1.824371 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683912 -2.637378 0.000000 2 1 0 -0.913185 -3.387059 0.000000 3 1 0 -2.695282 -2.996619 0.000000 4 6 0 -1.405359 -1.351015 0.000000 5 1 0 -2.210799 -0.636849 0.000000 6 6 0 0.000022 -0.771281 0.000000 7 1 0 0.538208 -1.124427 0.874498 8 1 0 0.538208 -1.124427 -0.874498 9 6 0 0.000000 0.771260 0.000000 10 1 0 -0.538205 1.124398 -0.874494 11 1 0 -0.538205 1.124398 0.874494 12 6 0 1.405358 1.351028 0.000000 13 1 0 2.210812 0.636891 0.000000 14 6 0 1.683895 2.637386 0.000000 15 1 0 0.913153 3.387044 0.000000 16 1 0 2.695264 2.996643 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1212341 1.2723708 1.2179085 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0498960489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685395380 A.U. after 13 cycles Convg = 0.5806D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199035 -0.000060642 -0.000131218 2 1 -0.000012256 0.000003502 -0.000010930 3 1 -0.000063720 -0.000074953 -0.000020132 4 6 -0.000062091 0.000129077 -0.000099230 5 1 0.000050046 -0.000008217 0.000042237 6 6 0.000135155 0.000138126 0.000050916 7 1 0.000009254 0.000003161 0.000064122 8 1 0.000060683 -0.000022834 -0.000001872 9 6 -0.000133524 -0.000145249 -0.000046839 10 1 -0.000010390 -0.000001109 -0.000064809 11 1 -0.000060928 0.000024436 0.000000043 12 6 0.000067704 -0.000121292 0.000100538 13 1 -0.000048296 0.000014535 -0.000043362 14 6 0.000192075 0.000056021 0.000127614 15 1 0.000009931 -0.000008292 0.000011005 16 1 0.000065394 0.000073732 0.000021917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199035 RMS 0.000079623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000342177 RMS 0.000093554 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 1 2 3 4 DE= -9.48D-06 DEPred=-1.13D-05 R= 8.40D-01 SS= 1.41D+00 RLast= 1.53D-02 DXNew= 8.4853D-01 4.5808D-02 Trust test= 8.40D-01 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01251 0.01251 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03965 Eigenvalues --- 0.03965 0.05232 0.05321 0.09160 0.09241 Eigenvalues --- 0.12747 0.12747 0.13942 0.15566 0.16000 Eigenvalues --- 0.16000 0.16001 0.16302 0.19859 0.21962 Eigenvalues --- 0.22001 0.24341 0.28516 0.28826 0.32463 Eigenvalues --- 0.36996 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37298 0.38300 Eigenvalues --- 0.53932 0.63550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.78769073D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86386 0.13614 Iteration 1 RMS(Cart)= 0.00067641 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03182 0.00001 0.00006 -0.00008 -0.00002 2.03181 R2 2.02820 -0.00003 -0.00007 0.00002 -0.00005 2.02815 R3 2.48721 -0.00033 -0.00021 -0.00026 -0.00047 2.48674 R4 2.03421 0.00002 0.00006 -0.00004 0.00001 2.03423 R5 2.87287 -0.00034 -0.00002 -0.00100 -0.00102 2.87185 R6 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R7 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R8 2.91498 0.00000 -0.00007 0.00014 0.00007 2.91505 R9 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R10 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R11 2.87286 -0.00034 -0.00004 -0.00097 -0.00100 2.87185 R12 2.03420 0.00003 0.00007 -0.00004 0.00003 2.03423 R13 2.48720 -0.00032 -0.00020 -0.00025 -0.00046 2.48674 R14 2.03181 0.00001 0.00006 -0.00006 0.00000 2.03181 R15 2.02821 -0.00004 -0.00006 0.00001 -0.00005 2.02815 A1 2.02873 0.00008 0.00030 0.00000 0.00030 2.02904 A2 2.12910 0.00004 -0.00017 0.00045 0.00028 2.12938 A3 2.12535 -0.00012 -0.00014 -0.00045 -0.00059 2.12476 A4 2.08295 -0.00002 0.00053 -0.00095 -0.00041 2.08254 A5 2.17529 -0.00008 -0.00041 0.00026 -0.00016 2.17513 A6 2.02494 0.00011 -0.00012 0.00069 0.00057 2.02551 A7 1.91151 0.00001 -0.00025 0.00012 -0.00013 1.91138 A8 1.91151 0.00001 -0.00025 0.00012 -0.00013 1.91138 A9 1.96203 -0.00013 -0.00016 -0.00040 -0.00055 1.96148 A10 1.87252 0.00001 0.00059 -0.00030 0.00029 1.87281 A11 1.90205 0.00006 0.00005 0.00023 0.00028 1.90233 A12 1.90205 0.00006 0.00005 0.00023 0.00028 1.90233 A13 1.90204 0.00006 0.00004 0.00025 0.00029 1.90233 A14 1.90204 0.00006 0.00004 0.00025 0.00029 1.90233 A15 1.96205 -0.00013 -0.00017 -0.00040 -0.00057 1.96149 A16 1.87250 0.00001 0.00057 -0.00026 0.00031 1.87281 A17 1.91151 0.00001 -0.00022 0.00008 -0.00014 1.91137 A18 1.91151 0.00001 -0.00022 0.00008 -0.00014 1.91137 A19 2.02494 0.00011 -0.00011 0.00068 0.00057 2.02551 A20 2.17531 -0.00009 -0.00041 0.00025 -0.00017 2.17514 A21 2.08293 -0.00002 0.00053 -0.00093 -0.00040 2.08254 A22 2.12909 0.00005 -0.00015 0.00044 0.00029 2.12938 A23 2.12535 -0.00012 -0.00015 -0.00043 -0.00059 2.12477 A24 2.02874 0.00007 0.00030 -0.00001 0.00029 2.02904 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02452 -0.00001 -0.00021 0.00011 -0.00010 -1.02462 D6 1.02452 0.00001 0.00021 -0.00011 0.00010 1.02462 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11708 -0.00001 -0.00021 0.00011 -0.00010 2.11697 D9 -2.11708 0.00001 0.00021 -0.00011 0.00010 -2.11697 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.01910 -0.00004 -0.00036 0.00001 -0.00035 -1.01945 D12 1.01910 0.00004 0.00036 -0.00001 0.00035 1.01945 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14158 0.00000 0.00002 -0.00003 -0.00002 3.14159 D15 -1.10338 0.00007 0.00074 -0.00006 0.00068 -1.10270 D16 1.01912 0.00004 0.00038 -0.00005 0.00033 1.01945 D17 1.10338 -0.00007 -0.00074 0.00006 -0.00068 1.10270 D18 3.14158 0.00000 -0.00002 0.00003 0.00002 -3.14159 D19 -1.01912 -0.00004 -0.00038 0.00005 -0.00033 -1.01945 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -2.11708 0.00001 0.00022 -0.00011 0.00011 -2.11698 D23 1.02451 0.00001 0.00022 -0.00011 0.00011 1.02462 D24 2.11708 -0.00001 -0.00022 0.00011 -0.00011 2.11698 D25 -1.02451 -0.00001 -0.00022 0.00011 -0.00011 -1.02462 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-8.673410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531544 2.318486 3.545948 2 1 0 -1.432015 3.338747 3.221626 3 1 0 -0.801356 1.971276 4.251739 4 6 0 -2.493608 1.536908 3.104092 5 1 0 -2.552602 0.521962 3.457909 6 6 0 -3.559815 1.959181 2.106879 7 1 0 -4.112906 2.805198 2.503708 8 1 0 -3.086125 2.286193 1.186114 9 6 0 -4.548191 0.819228 1.785684 10 1 0 -3.995099 -0.026788 1.388852 11 1 0 -5.021882 0.492218 2.706449 12 6 0 -5.614403 1.241488 0.788471 13 1 0 -5.555416 2.256431 0.434650 14 6 0 -6.576463 0.459904 0.346621 15 1 0 -6.675983 -0.560357 0.670950 16 1 0 -7.306656 0.807103 -0.359170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075185 0.000000 3 H 1.073253 1.824511 0.000000 4 C 1.315928 2.094616 2.090331 0.000000 5 H 2.068285 3.040694 2.407808 1.076467 0.000000 6 C 2.512748 2.770090 3.494234 1.519719 2.214805 7 H 2.826054 2.826175 3.836327 2.142696 2.925442 8 H 2.826054 2.826175 3.836327 2.142696 2.925442 9 C 3.800849 4.256813 4.631135 2.544519 2.620511 10 H 4.027713 4.610345 4.731636 2.764357 2.581263 11 H 4.027713 4.610345 4.731636 2.764357 2.581263 12 C 5.043148 5.273625 5.974299 3.897273 4.125317 13 H 5.086803 5.093239 6.103488 4.125325 4.600583 14 C 6.256295 6.558868 7.133447 5.043144 5.086789 15 H 6.558856 7.014853 7.330925 5.273610 5.093214 16 H 7.133452 7.330944 8.058208 5.974298 6.103477 6 7 8 9 10 6 C 0.000000 7 H 1.085876 0.000000 8 H 1.085876 1.749200 0.000000 9 C 1.542577 2.156178 2.156178 0.000000 10 H 2.156179 3.045804 2.493435 1.085877 0.000000 11 H 2.156179 2.493435 3.045804 1.085877 1.749203 12 C 2.544527 2.764366 2.764366 1.519719 2.142691 13 H 2.620521 2.581275 2.581275 2.214801 2.925436 14 C 3.800856 4.027722 4.027722 2.512749 2.826050 15 H 4.256814 4.610349 4.610349 2.770088 2.826167 16 H 4.631144 4.731648 4.731648 3.494235 3.836322 11 12 13 14 15 11 H 0.000000 12 C 2.142691 0.000000 13 H 2.925436 1.076466 0.000000 14 C 2.826050 1.315927 2.068284 0.000000 15 H 2.826167 2.094614 3.040691 1.075186 0.000000 16 H 3.836322 2.090332 2.407809 1.073252 1.824512 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684219 -2.636041 0.000000 2 1 0 -0.914012 -3.386244 0.000000 3 1 0 -2.695921 -2.994274 0.000000 4 6 0 -1.405199 -1.350034 0.000000 5 1 0 -2.210653 -0.635873 0.000000 6 6 0 0.000008 -0.771294 0.000000 7 1 0 0.537856 -1.124736 0.874600 8 1 0 0.537856 -1.124736 -0.874600 9 6 0 0.000000 0.771284 0.000000 10 1 0 -0.537847 1.124727 -0.874602 11 1 0 -0.537847 1.124727 0.874602 12 6 0 1.405201 1.350038 0.000000 13 1 0 2.210659 0.635884 0.000000 14 6 0 1.684211 2.636047 0.000000 15 1 0 0.913994 3.386241 0.000000 16 1 0 2.695908 2.994290 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1190188 1.2731755 1.2186427 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0926660106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685396190 A.U. after 7 cycles Convg = 0.4115D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067388 0.000055885 0.000030501 2 1 -0.000006602 0.000004765 -0.000007022 3 1 -0.000009724 -0.000014848 -0.000001729 4 6 -0.000039803 -0.000019646 -0.000023279 5 1 0.000001515 -0.000012613 0.000006149 6 6 0.000044233 -0.000001702 0.000035141 7 1 -0.000022567 -0.000013034 0.000014083 8 1 0.000000899 -0.000024895 -0.000016028 9 6 -0.000045675 -0.000000097 -0.000035556 10 1 0.000022649 0.000013270 -0.000013185 11 1 0.000000003 0.000024716 0.000015875 12 6 0.000040226 0.000021115 0.000023030 13 1 -0.000001596 0.000013778 -0.000006671 14 6 -0.000066639 -0.000057441 -0.000029305 15 1 0.000006276 -0.000004466 0.000006650 16 1 0.000009418 0.000015212 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067388 RMS 0.000026466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072135 RMS 0.000018277 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.09D-07 DEPred=-8.67D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.69D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.01250 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03969 Eigenvalues --- 0.03969 0.05234 0.05320 0.09156 0.09339 Eigenvalues --- 0.12744 0.12744 0.14124 0.14530 0.16000 Eigenvalues --- 0.16000 0.16000 0.16233 0.20055 0.21962 Eigenvalues --- 0.22001 0.24537 0.28371 0.28525 0.34431 Eigenvalues --- 0.36902 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.38039 Eigenvalues --- 0.53932 0.68096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.97577652D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90776 0.07689 0.01535 Iteration 1 RMS(Cart)= 0.00011782 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.16D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03181 0.00001 0.00001 0.00000 0.00001 2.03182 R2 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 R3 2.48674 0.00007 0.00002 0.00009 0.00011 2.48685 R4 2.03423 0.00001 0.00001 0.00003 0.00003 2.03426 R5 2.87185 0.00001 0.00009 -0.00010 -0.00001 2.87184 R6 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R7 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R8 2.91505 0.00001 -0.00001 0.00005 0.00004 2.91509 R9 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R10 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R11 2.87185 0.00001 0.00009 -0.00010 -0.00001 2.87184 R12 2.03423 0.00002 0.00001 0.00003 0.00004 2.03426 R13 2.48674 0.00007 0.00002 0.00009 0.00011 2.48685 R14 2.03181 0.00001 0.00001 0.00001 0.00001 2.03182 R15 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 A1 2.02904 0.00002 0.00001 0.00013 0.00014 2.02918 A2 2.12938 0.00000 -0.00004 0.00004 0.00000 2.12938 A3 2.12476 -0.00002 0.00004 -0.00018 -0.00014 2.12463 A4 2.08254 0.00000 0.00010 -0.00012 -0.00002 2.08251 A5 2.17513 0.00000 -0.00003 0.00001 -0.00002 2.17511 A6 2.02551 0.00000 -0.00007 0.00011 0.00005 2.02556 A7 1.91138 -0.00001 -0.00002 0.00000 -0.00001 1.91137 A8 1.91138 -0.00001 -0.00002 0.00000 -0.00001 1.91137 A9 1.96148 0.00005 0.00003 0.00011 0.00014 1.96162 A10 1.87281 0.00002 0.00004 0.00019 0.00023 1.87304 A11 1.90233 -0.00003 -0.00002 -0.00015 -0.00017 1.90215 A12 1.90233 -0.00003 -0.00002 -0.00015 -0.00017 1.90215 A13 1.90233 -0.00003 -0.00002 -0.00015 -0.00018 1.90215 A14 1.90233 -0.00003 -0.00002 -0.00015 -0.00018 1.90215 A15 1.96149 0.00005 0.00003 0.00010 0.00013 1.96162 A16 1.87281 0.00002 0.00004 0.00020 0.00023 1.87304 A17 1.91137 -0.00001 -0.00001 0.00001 -0.00001 1.91137 A18 1.91137 -0.00001 -0.00001 0.00001 -0.00001 1.91137 A19 2.02551 0.00000 -0.00007 0.00011 0.00005 2.02556 A20 2.17514 0.00000 -0.00003 0.00001 -0.00003 2.17511 A21 2.08254 0.00000 0.00010 -0.00012 -0.00002 2.08251 A22 2.12938 0.00000 -0.00004 0.00005 0.00000 2.12938 A23 2.12477 -0.00002 0.00004 -0.00018 -0.00014 2.12463 A24 2.02904 0.00002 0.00001 0.00013 0.00014 2.02918 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02462 -0.00001 -0.00001 -0.00012 -0.00013 -1.02475 D6 1.02462 0.00001 0.00001 0.00012 0.00013 1.02475 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11697 -0.00001 -0.00001 -0.00012 -0.00013 2.11684 D9 -2.11697 0.00001 0.00001 0.00012 0.00013 -2.11684 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.01945 0.00000 -0.00001 -0.00003 -0.00004 -1.01949 D12 1.01945 0.00000 0.00001 0.00003 0.00004 1.01949 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.10270 0.00000 0.00002 0.00006 0.00008 -1.10261 D16 1.01945 0.00000 0.00001 0.00003 0.00004 1.01949 D17 1.10270 0.00000 -0.00002 -0.00006 -0.00008 1.10261 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01945 0.00000 -0.00001 -0.00003 -0.00004 -1.01949 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -2.11698 0.00001 0.00001 0.00012 0.00014 -2.11684 D23 1.02462 0.00001 0.00001 0.00012 0.00014 1.02475 D24 2.11698 -0.00001 -0.00001 -0.00012 -0.00014 2.11684 D25 -1.02462 -0.00001 -0.00001 -0.00012 -0.00014 -1.02475 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.079816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0752 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0765 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5197 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5426 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5197 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0765 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0752 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2553 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.0047 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.74 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.3205 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.626 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0535 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.514 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.514 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3842 -DE/DX = 0.0001 ! ! A10 A(7,6,8) 107.3041 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9954 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9954 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9954 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9954 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3848 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.3043 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5136 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5136 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0533 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.6262 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.3205 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.0044 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7402 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2554 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -58.7063 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 58.7063 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 121.2937 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -121.2937 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.4101 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.4101 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0001 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.1798 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.41 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.1798 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0001 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.41 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 180.0 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -121.2938 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 58.7062 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 121.2938 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -58.7062 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531544 2.318486 3.545948 2 1 0 -1.432015 3.338747 3.221626 3 1 0 -0.801356 1.971276 4.251739 4 6 0 -2.493608 1.536908 3.104092 5 1 0 -2.552602 0.521962 3.457909 6 6 0 -3.559815 1.959181 2.106879 7 1 0 -4.112906 2.805198 2.503708 8 1 0 -3.086125 2.286193 1.186114 9 6 0 -4.548191 0.819228 1.785684 10 1 0 -3.995099 -0.026788 1.388852 11 1 0 -5.021882 0.492218 2.706449 12 6 0 -5.614403 1.241488 0.788471 13 1 0 -5.555416 2.256431 0.434650 14 6 0 -6.576463 0.459904 0.346621 15 1 0 -6.675983 -0.560357 0.670950 16 1 0 -7.306656 0.807103 -0.359170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075185 0.000000 3 H 1.073253 1.824511 0.000000 4 C 1.315928 2.094616 2.090331 0.000000 5 H 2.068285 3.040694 2.407808 1.076467 0.000000 6 C 2.512748 2.770090 3.494234 1.519719 2.214805 7 H 2.826054 2.826175 3.836327 2.142696 2.925442 8 H 2.826054 2.826175 3.836327 2.142696 2.925442 9 C 3.800849 4.256813 4.631135 2.544519 2.620511 10 H 4.027713 4.610345 4.731636 2.764357 2.581263 11 H 4.027713 4.610345 4.731636 2.764357 2.581263 12 C 5.043148 5.273625 5.974299 3.897273 4.125317 13 H 5.086803 5.093239 6.103488 4.125325 4.600583 14 C 6.256295 6.558868 7.133447 5.043144 5.086789 15 H 6.558856 7.014853 7.330925 5.273610 5.093214 16 H 7.133452 7.330944 8.058208 5.974298 6.103477 6 7 8 9 10 6 C 0.000000 7 H 1.085876 0.000000 8 H 1.085876 1.749200 0.000000 9 C 1.542577 2.156178 2.156178 0.000000 10 H 2.156179 3.045804 2.493435 1.085877 0.000000 11 H 2.156179 2.493435 3.045804 1.085877 1.749203 12 C 2.544527 2.764366 2.764366 1.519719 2.142691 13 H 2.620521 2.581275 2.581275 2.214801 2.925436 14 C 3.800856 4.027722 4.027722 2.512749 2.826050 15 H 4.256814 4.610349 4.610349 2.770088 2.826167 16 H 4.631144 4.731648 4.731648 3.494235 3.836322 11 12 13 14 15 11 H 0.000000 12 C 2.142691 0.000000 13 H 2.925436 1.076466 0.000000 14 C 2.826050 1.315927 2.068284 0.000000 15 H 2.826167 2.094614 3.040691 1.075186 0.000000 16 H 3.836322 2.090332 2.407809 1.073252 1.824512 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684219 -2.636041 0.000000 2 1 0 -0.914012 -3.386244 0.000000 3 1 0 -2.695921 -2.994274 0.000000 4 6 0 -1.405199 -1.350034 0.000000 5 1 0 -2.210653 -0.635873 0.000000 6 6 0 0.000008 -0.771294 0.000000 7 1 0 0.537856 -1.124736 0.874600 8 1 0 0.537856 -1.124736 -0.874600 9 6 0 0.000000 0.771284 0.000000 10 1 0 -0.537847 1.124727 -0.874602 11 1 0 -0.537847 1.124727 0.874602 12 6 0 1.405201 1.350038 0.000000 13 1 0 2.210659 0.635884 0.000000 14 6 0 1.684211 2.636047 0.000000 15 1 0 0.913994 3.386241 0.000000 16 1 0 2.695908 2.994290 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1190188 1.2731755 1.2186427 ********************************************************************** 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 -- -11.17348 -11.17345 -11.16895 -11.16873 -11.15663 Alpha occ. eigenvalues -- -11.15662 -1.09759 -1.05314 -0.98058 -0.86046 Alpha occ. eigenvalues -- -0.77085 -0.74876 -0.64444 -0.62791 -0.61652 Alpha occ. eigenvalues -- -0.60505 -0.56237 -0.51657 -0.48921 -0.48620 Alpha occ. eigenvalues -- -0.46569 -0.36151 -0.36065 Alpha virt. eigenvalues -- 0.17038 0.19818 0.27903 0.29486 0.30673 Alpha virt. eigenvalues -- 0.31560 0.32225 0.33853 0.36174 0.36527 Alpha virt. eigenvalues -- 0.40251 0.41889 0.46773 0.47078 0.51371 Alpha virt. eigenvalues -- 0.59321 0.59964 0.87685 0.88200 0.94268 Alpha virt. eigenvalues -- 0.96099 0.99218 1.01399 1.03228 1.06556 Alpha virt. eigenvalues -- 1.07000 1.09572 1.11762 1.12254 1.15407 Alpha virt. eigenvalues -- 1.19698 1.22039 1.29020 1.32688 1.33983 Alpha virt. eigenvalues -- 1.36149 1.39293 1.40202 1.41264 1.42023 Alpha virt. eigenvalues -- 1.43546 1.48214 1.59479 1.62639 1.64588 Alpha virt. eigenvalues -- 1.73128 1.75550 2.02187 2.06310 2.16478 Alpha virt. eigenvalues -- 2.64463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200811 0.400650 0.396854 0.549291 -0.042183 -0.081832 2 H 0.400650 0.469941 -0.021757 -0.055631 0.002301 -0.001214 3 H 0.396854 -0.021757 0.464515 -0.050354 -0.002252 0.002468 4 C 0.549291 -0.055631 -0.050354 5.264441 0.401273 0.266728 5 H -0.042183 0.002301 -0.002252 0.401273 0.455346 -0.039613 6 C -0.081832 -0.001214 0.002468 0.266728 -0.039613 5.443569 7 H -0.001520 0.000767 -0.000021 -0.046627 0.001870 0.386305 8 H -0.001520 0.000767 -0.000021 -0.046627 0.001870 0.386305 9 C 0.002765 0.000003 -0.000062 -0.067740 -0.003005 0.248128 10 H 0.000061 0.000002 0.000000 -0.000258 0.001266 -0.045206 11 H 0.000061 0.000002 0.000000 -0.000258 0.001266 -0.045206 12 C -0.000054 0.000001 0.000000 0.003854 0.000070 -0.067739 13 H -0.000001 0.000000 0.000000 0.000070 0.000004 -0.003005 14 C 0.000000 0.000000 0.000000 -0.000054 -0.000001 0.002765 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000003 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000062 7 8 9 10 11 12 1 C -0.001520 -0.001520 0.002765 0.000061 0.000061 -0.000054 2 H 0.000767 0.000767 0.000003 0.000002 0.000002 0.000001 3 H -0.000021 -0.000021 -0.000062 0.000000 0.000000 0.000000 4 C -0.046627 -0.046627 -0.067740 -0.000258 -0.000258 0.003854 5 H 0.001870 0.001870 -0.003005 0.001266 0.001266 0.000070 6 C 0.386305 0.386305 0.248128 -0.045206 -0.045206 -0.067739 7 H 0.498408 -0.024831 -0.045206 0.003166 -0.002033 -0.000258 8 H -0.024831 0.498408 -0.045206 -0.002033 0.003166 -0.000258 9 C -0.045206 -0.045206 5.443571 0.386305 0.386305 0.266727 10 H 0.003166 -0.002033 0.386305 0.498408 -0.024830 -0.046628 11 H -0.002033 0.003166 0.386305 -0.024830 0.498408 -0.046628 12 C -0.000258 -0.000258 0.266727 -0.046628 -0.046628 5.264442 13 H 0.001266 0.001266 -0.039613 0.001870 0.001870 0.401273 14 C 0.000061 0.000061 -0.081832 -0.001520 -0.001520 0.549291 15 H 0.000002 0.000002 -0.001214 0.000767 0.000767 -0.055631 16 H 0.000000 0.000000 0.002468 -0.000021 -0.000021 -0.050353 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000070 -0.000054 0.000001 0.000000 5 H 0.000004 -0.000001 0.000000 0.000000 6 C -0.003005 0.002765 0.000003 -0.000062 7 H 0.001266 0.000061 0.000002 0.000000 8 H 0.001266 0.000061 0.000002 0.000000 9 C -0.039613 -0.081832 -0.001214 0.002468 10 H 0.001870 -0.001520 0.000767 -0.000021 11 H 0.001870 -0.001520 0.000767 -0.000021 12 C 0.401273 0.549291 -0.055631 -0.050353 13 H 0.455346 -0.042183 0.002301 -0.002252 14 C -0.042183 5.200811 0.400650 0.396854 15 H 0.002301 0.400650 0.469942 -0.021757 16 H -0.002252 0.396854 -0.021757 0.464514 Mulliken atomic charges: 1 1 C -0.423385 2 H 0.204167 3 H 0.210631 4 C -0.218109 5 H 0.221789 6 C -0.452394 7 H 0.228651 8 H 0.228651 9 C -0.452394 10 H 0.228651 11 H 0.228651 12 C -0.218109 13 H 0.221789 14 C -0.423386 15 H 0.204167 16 H 0.210631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008587 4 C 0.003680 6 C 0.004907 9 C 0.004907 12 C 0.003680 14 C -0.008588 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 969.4337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2348 YY= -37.6601 ZZ= -42.3489 XY= -1.0658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8464 YY= 1.4212 ZZ= -3.2676 XY= -1.0658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.8443 YYYY= -782.6571 ZZZZ= -56.5142 XXXY= -228.5423 XXXZ= 0.0000 YYYX= -235.4944 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.8418 XXZZ= -97.2255 YYZZ= -167.0441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -98.7611 N-N= 2.110926660106D+02 E-N=-9.603335958874D+02 KE= 2.312681942668D+02 Symmetry A' KE= 2.234135020566D+02 Symmetry A" KE= 7.854692210242D+00 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|SB5009|14-Feb-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.5315444283,2.31 84855825,3.5459478608|H,-1.432014574,3.3387468082,3.2216261707|H,-0.80 13560092,1.971275666,4.2517394278|C,-2.4936077959,1.536908323,3.104092 1661|H,-2.5526019811,0.5219624755,3.457908937|C,-3.5598150622,1.959181 4455,2.1068786724|H,-4.1129064931,2.8051976848,2.5037081684|H,-3.08612 52827,2.2861934511,1.1861135569|C,-4.5481905067,0.8192284514,1.7856835 935|H,-3.9950990099,-0.0267876604,1.3888519703|H,-5.0218821025,0.49221 75246,2.706448997|C,-5.6144034956,1.2414876538,0.7884711235|H,-5.55541 60306,2.2564308998,0.4346501402|C,-6.5764634329,0.4599036003,0.3466207 78|H,-6.6759830991,-0.5603569066,0.6709501245|H,-7.3066561517,0.807103 072,-0.3591700253||Version=IA32W-G09RevB.01|State=1-A'|HF=-231.6853962 |RMSD=4.115e-009|RMSF=2.647e-005|Dipole=0.0000025,0.0000025,0.0000009| Quadrupole=-0.5696286,1.5737634,-1.0041348,0.5298334,1.2405747,-1.1639 594|PG=CS [SG(C6H6),X(H4)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 17:44:55 2012.