Entering Link 1 = C:\G09W\l1.exe PID= 4208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Jan-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\1_5_hexadiene_gauche_optim isation.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- 1,5-hexadiene gauche optimisation --------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.77033 1.62478 1.2248 H -1.04961 2.65768 1.22141 H -1.1636 1.15184 2.10033 C 0.76525 1.50821 1.22423 H 1.15963 1.98718 2.09599 H 1.04454 0.47531 1.22761 C 1.33127 2.1889 -0.03589 H 0.75293 2.21431 -0.93576 C 2.56185 2.75571 -0.00506 H 2.95513 3.22866 -0.88059 H 3.14019 2.7303 0.89482 C -1.33793 0.93543 -0.02988 H -0.76073 0.90381 -0.93029 C -2.56847 0.36884 0.00641 H -2.96285 -0.11012 -0.86535 H -3.14568 0.40047 0.90682 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(1,12) 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(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 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(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 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(12,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 179.9998 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.0002 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770329 1.624781 1.224798 2 1 0 -1.049613 2.657684 1.221415 3 1 0 -1.163600 1.151837 2.100333 4 6 0 0.765253 1.508212 1.224230 5 1 0 1.159628 1.987178 2.095987 6 1 0 1.044538 0.475309 1.227613 7 6 0 1.331269 2.188899 -0.035886 8 1 0 0.752931 2.214314 -0.935763 9 6 0 2.561854 2.755713 -0.005056 10 1 0 2.955126 3.228655 -0.880591 11 1 0 3.140192 2.730299 0.894822 12 6 0 -1.337933 0.935428 -0.029880 13 1 0 -0.760732 0.903809 -0.930291 14 6 0 -2.568475 0.368845 0.006411 15 1 0 -2.962849 -0.110123 -0.865346 16 1 0 -3.145677 0.400466 0.906820 --------------------------------------------------------------------- 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 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 2.708485 2.845902 3.744306 2.272510 3.067328 9 C 3.727598 3.815302 4.569911 2.509019 2.640315 10 H 4.569911 4.558769 5.492084 3.490808 3.691219 11 H 4.077159 4.203142 4.739981 2.691159 2.432624 12 C 1.540000 2.148263 2.148263 2.514809 3.444314 13 H 2.272510 2.790944 3.067328 2.708485 3.744306 14 C 2.509019 3.003658 2.640315 3.727598 4.569911 15 H 3.490808 3.959267 3.691218 4.569910 5.492083 16 H 2.691159 3.096367 2.432625 4.077159 4.739982 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 3.003658 1.355200 2.105120 0.000000 10 H 3.959266 2.105120 2.425200 1.070000 0.000000 11 H 3.096368 2.105120 3.052261 1.070000 1.853294 12 C 2.732978 2.948875 2.613022 4.303765 4.940947 13 H 2.845902 2.613022 2.002156 3.914739 4.383489 14 C 3.815302 4.303765 3.914739 5.658405 6.282950 15 H 4.558767 4.940947 4.383490 6.282950 6.794858 16 H 4.203143 4.912254 4.678066 6.241363 6.957966 11 12 13 14 15 11 H 0.000000 12 C 4.912254 0.000000 13 H 4.678066 1.070000 0.000000 14 C 6.241363 1.355200 2.105120 0.000000 15 H 6.957966 2.105120 2.425200 1.070000 0.000000 16 H 6.703761 2.105120 3.052261 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 -0.680316 0.808373 -0.360651 2 1 0 -0.522938 0.808374 -1.419014 3 1 0 -1.231693 1.682025 -0.082052 4 6 0 0.680316 0.808373 0.360652 5 1 0 1.231693 1.682025 0.082053 6 1 0 0.522938 0.808373 1.419015 7 6 0 1.473886 -0.449031 -0.040322 8 1 0 0.955802 -1.349181 -0.297656 9 6 0 2.828403 -0.415471 -0.067256 10 1 0 3.379780 -1.289123 -0.345853 11 1 0 3.346487 0.484679 0.190077 12 6 0 -1.473886 -0.449031 0.040322 13 1 0 -0.955802 -1.349181 0.297655 14 6 0 -2.828403 -0.415471 0.067256 15 1 0 -3.379779 -1.289122 0.345857 16 1 0 -3.346487 0.484678 -0.190080 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514169 1.6088562 1.4629124 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 215.1012856587 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) = -231.677645827 A.U. after 11 cycles Convg = 0.5516D-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 -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447862 0.382174 0.394714 0.246963 -0.039094 -0.046047 2 H 0.382174 0.494434 -0.021360 -0.046047 -0.001184 0.003395 3 H 0.394714 -0.021360 0.480653 -0.039094 -0.001680 -0.001184 4 C 0.246963 -0.046047 -0.039094 5.447862 0.394714 0.382174 5 H -0.039094 -0.001184 -0.001680 0.394714 0.480653 -0.021360 6 H -0.046047 0.003395 -0.001184 0.382174 -0.021360 0.494434 7 C -0.089054 -0.000425 0.003850 0.271423 -0.045519 -0.047962 8 H -0.003955 0.000596 0.000028 -0.031168 0.001492 0.001158 9 C 0.002651 0.000196 -0.000049 -0.082277 -0.000418 -0.001212 10 H -0.000076 -0.000003 0.000000 0.002596 0.000067 -0.000061 11 H 0.000017 0.000008 0.000000 -0.001381 0.001521 0.000271 12 C 0.271423 -0.047962 -0.045519 -0.089054 0.003850 -0.000425 13 H -0.031168 0.001158 0.001492 -0.003955 0.000028 0.000596 14 C -0.082277 -0.001212 -0.000418 0.002651 -0.000049 0.000196 15 H 0.002596 -0.000061 0.000067 -0.000076 0.000000 -0.000003 16 H -0.001381 0.000271 0.001521 0.000017 0.000000 0.000008 7 8 9 10 11 12 1 C -0.089054 -0.003955 0.002651 -0.000076 0.000017 0.271423 2 H -0.000425 0.000596 0.000196 -0.000003 0.000008 -0.047962 3 H 0.003850 0.000028 -0.000049 0.000000 0.000000 -0.045519 4 C 0.271423 -0.031168 -0.082277 0.002596 -0.001381 -0.089054 5 H -0.045519 0.001492 -0.000418 0.000067 0.001521 0.003850 6 H -0.047962 0.001158 -0.001212 -0.000061 0.000271 -0.000425 7 C 5.310822 0.397435 0.541371 -0.051928 -0.054292 -0.005609 8 H 0.397435 0.441025 -0.038142 -0.001078 0.001924 0.000052 9 C 0.541371 -0.038142 5.206050 0.394706 0.400285 0.000171 10 H -0.051928 -0.001078 0.394706 0.464413 -0.018839 0.000002 11 H -0.054292 0.001924 0.400285 -0.018839 0.462818 -0.000003 12 C -0.005609 0.000052 0.000171 0.000002 -0.000003 5.310822 13 H 0.000052 0.002286 0.000108 -0.000003 0.000000 0.397435 14 C 0.000171 0.000108 -0.000001 0.000000 0.000000 0.541371 15 H 0.000002 -0.000003 0.000000 0.000000 0.000000 -0.051928 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.054292 13 14 15 16 1 C -0.031168 -0.082277 0.002596 -0.001381 2 H 0.001158 -0.001212 -0.000061 0.000271 3 H 0.001492 -0.000418 0.000067 0.001521 4 C -0.003955 0.002651 -0.000076 0.000017 5 H 0.000028 -0.000049 0.000000 0.000000 6 H 0.000596 0.000196 -0.000003 0.000008 7 C 0.000052 0.000171 0.000002 -0.000003 8 H 0.002286 0.000108 -0.000003 0.000000 9 C 0.000108 -0.000001 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397435 0.541371 -0.051928 -0.054292 13 H 0.441025 -0.038142 -0.001078 0.001924 14 C -0.038142 5.206050 0.394706 0.400285 15 H -0.001078 0.394706 0.464413 -0.018839 16 H 0.001924 0.400285 -0.018839 0.462818 Mulliken atomic charges: 1 1 C -0.455347 2 H 0.236024 3 H 0.226979 4 C -0.455347 5 H 0.226979 6 H 0.236024 7 C -0.230333 8 H 0.228242 9 C -0.423438 10 H 0.210204 11 H 0.207670 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.210204 16 H 0.207670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 4 C 0.007656 7 C -0.002091 9 C -0.005565 12 C -0.002091 14 C -0.005565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= 0.0000 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0441 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.4028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.8339 YYZ= 0.0000 XYZ= 3.8854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1755 XXXY= 0.0000 XXXZ= -3.0502 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= -0.0001 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012856587D+02 E-N=-9.682573665330D+02 KE= 2.311354236991D+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 0.009914716 -0.014721789 -0.023742759 2 1 -0.002238300 0.010659746 0.001104823 3 1 -0.006635249 -0.002571114 0.006975683 4 6 -0.009944859 0.014557987 -0.023831121 5 1 0.006644044 0.002619099 0.006949428 6 1 0.002239761 -0.010651866 0.001175409 7 6 0.054834522 0.017668650 0.023346716 8 1 -0.000303537 -0.000260668 0.000549491 9 6 -0.050028044 -0.019885933 -0.008693683 10 1 0.005342615 0.001930594 0.000819019 11 1 0.004577627 0.002695831 -0.000353611 12 6 -0.054804929 -0.017507051 0.023537158 13 1 0.000304299 0.000264301 0.000547349 14 6 0.050017023 0.019825155 -0.008893665 15 1 -0.005341678 -0.001924658 0.000838967 16 1 -0.004578011 -0.002698286 -0.000329203 ------------------------------------------------------------------- Cartesian Forces: Max 0.054834522 RMS 0.018254651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989247 RMS 0.009867329 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=-2.10546405D-02 EMin= 2.36824060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251297 RMS(Int)= 0.00456085 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R2 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R3 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R4 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R5 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R8 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R9 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R10 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R11 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R12 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R13 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R14 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R15 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 A1 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A2 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A3 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92129 A4 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A5 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A6 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A7 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A8 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A12 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A13 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A14 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A15 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A16 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A17 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A18 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A19 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A20 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A23 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D2 -3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D3 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D4 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D5 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D6 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D7 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D8 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D9 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D10 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D11 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D12 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D13 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D14 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D15 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D16 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D17 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D18 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D19 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D20 1.57080 0.00289 0.00000 0.02422 0.02478 1.59558 D21 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55346 D22 3.14159 -0.00011 0.00000 -0.00110 -0.00110 3.14049 D23 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D24 0.00000 -0.00035 0.00000 -0.00856 -0.00857 -0.00857 D25 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D26 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D27 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D28 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D29 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.402237 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782220 1.611710 1.112424 2 1 0 -1.063465 2.659196 1.103099 3 1 0 -1.158006 1.169799 2.026361 4 6 0 0.777003 1.520508 1.111753 5 1 0 1.153940 1.968707 2.022147 6 1 0 1.058240 0.472983 1.109294 7 6 0 1.473150 2.253560 -0.034884 8 1 0 0.965739 2.322220 -0.973950 9 6 0 2.659117 2.808441 0.082456 10 1 0 3.120355 3.315049 -0.743194 11 1 0 3.196692 2.770275 1.010113 12 6 0 -1.479812 0.870775 -0.028254 13 1 0 -0.973587 0.795642 -0.967464 14 6 0 -2.665627 0.316721 0.094407 15 1 0 -3.127905 -0.195564 -0.727148 16 1 0 -3.202031 0.361284 1.022456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084625 0.000000 3 H 1.082488 1.754894 0.000000 4 C 1.561889 2.164256 2.168816 0.000000 5 H 2.168816 2.497661 2.446092 1.082488 0.000000 6 H 2.164256 3.046506 2.497661 1.084624 1.754894 7 C 2.610552 2.809619 3.513723 1.528648 2.101051 8 H 2.813030 2.923243 3.852302 2.242436 3.022745 9 C 3.786265 3.862849 4.586321 2.502115 2.594824 10 H 4.644865 4.619879 5.529638 3.486044 3.650552 11 H 4.145417 4.262619 4.749492 2.725279 2.416518 12 C 1.528648 2.156792 2.101051 2.610552 3.513723 13 H 2.242436 2.787138 3.022745 2.813030 3.852302 14 C 2.502115 3.011905 2.594824 3.786265 4.586321 15 H 3.486044 3.970059 3.650552 4.644864 5.529638 16 H 2.725279 3.140122 2.416518 4.145418 4.749493 6 7 8 9 10 6 H 0.000000 7 C 2.156792 0.000000 8 H 2.787138 1.069591 0.000000 9 C 3.011905 1.314602 2.054248 0.000000 10 H 3.970059 2.083685 2.383553 1.072888 0.000000 11 H 3.140122 2.080772 3.019009 1.072842 1.837577 12 C 2.809619 3.260694 2.996957 4.571383 5.258055 13 H 2.923243 2.996957 2.468089 4.283717 4.812282 14 C 3.862849 4.571383 4.283717 5.878921 6.570322 15 H 4.619879 5.258055 4.812282 6.570322 7.166966 16 H 4.262620 5.153251 5.020081 6.420688 7.198250 11 12 13 14 15 11 H 0.000000 12 C 5.153251 0.000000 13 H 5.020081 1.069591 0.000000 14 C 6.420688 1.314602 2.054248 0.000000 15 H 7.198250 2.083685 2.383553 1.072888 0.000000 16 H 6.837182 2.080772 3.019009 1.072842 1.837577 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 -0.694523 0.701025 -0.357088 2 1 0 -0.527961 0.695133 -1.428830 3 1 0 -1.218758 1.613196 -0.102326 4 6 0 0.694523 0.701025 0.357088 5 1 0 1.218758 1.613196 0.102327 6 1 0 0.527961 0.695132 1.428831 7 6 0 1.629971 -0.442640 -0.035000 8 1 0 1.195561 -1.381783 -0.305779 9 6 0 2.938800 -0.322639 -0.062333 10 1 0 3.567180 -1.146246 -0.341435 11 1 0 3.413154 0.605221 0.192729 12 6 0 -1.629971 -0.442640 0.035000 13 1 0 -1.195561 -1.381783 0.305779 14 6 0 -2.938800 -0.322639 0.062333 15 1 0 -3.567180 -1.146246 0.341435 16 1 0 -3.413154 0.605220 -0.192730 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528769 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302415501 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) = -231.685714801 A.U. after 11 cycles Convg = 0.9064D-08 -V/T = 2.0019 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 0.003446679 -0.002291182 -0.005850570 2 1 -0.000890025 0.000628910 -0.000897875 3 1 0.002156531 0.003684038 0.004303363 4 6 -0.003454058 0.002250812 -0.005861824 5 1 -0.002151070 -0.003654279 0.004331363 6 1 0.000888875 -0.000635107 -0.000894619 7 6 -0.005848047 -0.003098899 0.004998212 8 1 -0.004233329 -0.002461748 -0.003423208 9 6 -0.001449947 0.000185780 -0.000347938 10 1 0.002047213 0.000115191 0.001209751 11 1 0.003032850 0.001801033 0.000014281 12 6 0.005854309 0.003133321 0.004969332 13 1 0.004229018 0.002438028 -0.003445422 14 6 0.001449496 -0.000188158 -0.000348480 15 1 -0.002045694 -0.000106816 0.001213091 16 1 -0.003032799 -0.001800924 0.000030541 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861824 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010827474 RMS 0.003501912 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= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057908D-03 EMin= 2.35590804D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146970 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336228 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R2 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R3 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R4 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R5 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R8 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R9 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R10 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R11 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R12 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R13 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R14 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R15 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 A1 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A2 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A3 1.92129 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A4 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A5 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A6 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A7 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A8 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A12 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A13 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A14 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A15 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A16 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A17 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A18 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A19 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A20 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A23 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D2 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D3 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D4 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D5 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D6 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D7 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D8 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D9 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D10 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D11 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D12 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D13 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D14 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D15 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D16 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D17 2.58399 -0.00062 0.00556 -0.08192 -0.07639 2.50759 D18 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D19 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D20 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D21 -1.55346 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D22 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D23 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D24 -0.00857 -0.00019 0.00140 -0.00165 -0.00013 -0.00870 D25 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D26 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D27 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D28 -0.00857 -0.00019 0.00140 -0.00166 -0.00014 -0.00870 D29 3.13099 -0.00002 0.00174 0.00251 0.00436 3.13535 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.302542 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773457 1.637175 1.141628 2 1 0 -1.024212 2.695289 1.124172 3 1 0 -1.157358 1.222544 2.068769 4 6 0 0.768277 1.495246 1.141143 5 1 0 1.153347 1.916256 2.064918 6 1 0 1.019014 0.437036 1.130664 7 6 0 1.446121 2.192111 -0.023846 8 1 0 0.935701 2.162146 -0.969724 9 6 0 2.605027 2.803039 0.057519 10 1 0 3.059271 3.266232 -0.797488 11 1 0 3.150506 2.864491 0.981734 12 6 0 -1.452769 0.932298 -0.017673 13 1 0 -0.943544 0.955741 -0.964379 14 6 0 -2.611568 0.321950 0.069365 15 1 0 -3.066890 -0.147123 -0.781855 16 1 0 -3.155879 0.266873 0.994669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.085767 1.754699 0.000000 4 C 1.548253 2.157175 2.154745 0.000000 5 H 2.154745 2.496729 2.412594 1.085767 0.000000 6 H 2.157175 3.045410 2.496729 1.087560 1.754699 7 C 2.567647 2.770140 3.478103 1.517331 2.127146 8 H 2.766698 2.917173 3.807386 2.220033 3.052357 9 C 3.734794 3.784274 4.549575 2.501643 2.631238 10 H 4.593887 4.549020 5.492909 3.484729 3.694368 11 H 4.114530 4.180572 4.736594 2.752319 2.461927 12 C 1.517331 2.143736 2.127146 2.567647 3.478103 13 H 2.220033 2.719297 3.052357 2.766698 3.807386 14 C 2.501643 3.043855 2.631238 3.734794 4.549575 15 H 3.484729 3.985571 3.694368 4.593887 5.492909 16 H 2.752319 3.233880 2.461927 4.114530 4.736594 6 7 8 9 10 6 H 0.000000 7 C 2.143736 0.000000 8 H 2.719297 1.075226 0.000000 9 C 3.043855 1.312599 2.062188 0.000000 10 H 3.985570 2.086746 2.399629 1.073276 0.000000 11 H 3.233880 2.090027 3.034277 1.074940 1.826294 12 C 2.770140 3.160812 2.850214 4.468896 5.139442 13 H 2.917173 2.850213 2.233161 4.129061 4.624798 14 C 3.784274 4.468896 4.129061 5.776574 6.448150 15 H 4.549020 5.139442 4.624798 6.448150 7.012922 16 H 4.180572 5.091397 4.918529 6.363838 7.129942 11 12 13 14 15 11 H 0.000000 12 C 5.091397 0.000000 13 H 4.918529 1.075226 0.000000 14 C 6.363838 1.312599 2.062188 0.000000 15 H 7.129942 2.086746 2.399629 1.073276 0.000000 16 H 6.820431 2.090027 3.034277 1.074940 1.826294 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 -0.676714 0.727036 -0.375939 2 1 0 -0.479227 0.713068 -1.445327 3 1 0 -1.197090 1.652499 -0.148751 4 6 0 0.676714 0.727036 0.375939 5 1 0 1.197090 1.652499 0.148751 6 1 0 0.479227 0.713068 1.445327 7 6 0 1.580384 -0.435116 0.008410 8 1 0 1.103121 -1.381414 -0.172844 9 6 0 2.887100 -0.350915 -0.082790 10 1 0 3.491291 -1.204033 -0.325823 11 1 0 3.409187 0.573851 0.083736 12 6 0 -1.580384 -0.435116 -0.008410 13 1 0 -1.103121 -1.381414 0.172844 14 6 0 -2.887100 -0.350915 0.082790 15 1 0 -3.491290 -1.204033 0.325823 16 1 0 -3.409187 0.573851 -0.083736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639238 1.5181857 1.4080438 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 214.4725151135 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) = -231.688160915 A.U. after 11 cycles Convg = 0.4441D-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 -0.000534727 0.000029230 -0.000502408 2 1 0.000258105 -0.000653002 -0.000601006 3 1 -0.000319448 0.001994777 -0.000197357 4 6 0.000534110 -0.000032711 -0.000502852 5 1 0.000319205 -0.001996089 -0.000184013 6 1 -0.000258876 0.000648838 -0.000605157 7 6 -0.005161234 -0.002907520 0.001170367 8 1 0.000162969 -0.001002893 -0.000108284 9 6 0.003711582 0.002906494 0.000269284 10 1 0.000289384 0.000382649 0.000252250 11 1 0.000266794 0.000231966 -0.000285404 12 6 0.005162704 0.002915492 0.001143787 13 1 -0.000163122 0.001002144 -0.000114995 14 6 -0.003711230 -0.002904550 0.000294002 15 1 -0.000289057 -0.000380910 0.000255251 16 1 -0.000267160 -0.000233913 -0.000283465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162704 RMS 0.001655996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005421527 RMS 0.001123010 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248830D-03 EMin= 1.83996788D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146350 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R2 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R3 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R4 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R5 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R8 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R9 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R10 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R11 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R12 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R13 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R14 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R15 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 A1 1.87939 -0.00061 -0.00279 -0.00519 -0.00801 1.87139 A2 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A3 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91322 A4 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A5 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A6 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A7 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A8 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A12 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A13 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A14 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A15 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A16 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A17 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A18 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A19 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A20 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A23 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D2 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D3 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D4 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D5 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D6 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D7 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D8 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D9 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D10 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D11 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D12 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D13 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D14 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D15 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D16 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D17 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D18 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D19 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D20 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D21 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83732 D22 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D23 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D24 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D25 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D26 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D27 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D28 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D29 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.290986 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763707 1.698277 1.096207 2 1 0 -0.935528 2.768735 1.017737 3 1 0 -1.171623 1.376393 2.048767 4 6 0 0.758470 1.433832 1.096157 5 1 0 1.167587 1.762273 2.045960 6 1 0 0.930196 0.362857 1.024851 7 6 0 1.477808 2.139253 -0.030408 8 1 0 1.033631 2.049524 -1.007041 9 6 0 2.588308 2.836319 0.111355 10 1 0 3.069202 3.313495 -0.721380 11 1 0 3.064768 2.966912 1.066397 12 6 0 -1.484465 0.985110 -0.024559 13 1 0 -1.041522 1.068103 -1.002348 14 6 0 -2.594781 0.289043 0.123407 15 1 0 -3.076725 -0.193860 -0.705411 16 1 0 -3.070035 0.165039 1.079928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086997 0.000000 3 H 1.085069 1.748537 0.000000 4 C 1.544977 2.158181 2.153142 0.000000 5 H 2.153142 2.548196 2.370825 1.085069 0.000000 6 H 2.158181 3.044541 2.548196 1.086997 1.748537 7 C 2.547177 2.705374 3.453173 1.511362 2.132991 8 H 2.788808 2.914546 3.828082 2.208672 3.069409 9 C 3.674381 3.639164 4.474598 2.507012 2.629585 10 H 4.539135 4.399904 5.423161 3.489421 3.698730 11 H 4.033305 4.005498 4.630530 2.769518 2.451529 12 C 1.511362 2.137529 2.132991 2.547177 3.453173 13 H 2.208672 2.642750 3.069409 2.788809 3.828082 14 C 2.507012 3.114774 2.629585 3.674381 4.474598 15 H 3.489421 4.041155 3.698730 4.539135 5.423161 16 H 2.769518 3.367376 2.451529 4.033305 4.630530 6 7 8 9 10 6 H 0.000000 7 C 2.137529 0.000000 8 H 2.642751 1.076642 0.000000 9 C 3.114775 1.318790 2.070477 0.000000 10 H 4.041155 2.094952 2.413043 1.073501 0.000000 11 H 3.367376 2.099152 3.044054 1.075255 1.821067 12 C 2.705374 3.179173 2.905005 4.475815 5.161668 13 H 2.914546 2.905005 2.295533 4.188387 4.692418 14 C 3.639164 4.475815 4.188387 5.775220 6.476240 15 H 4.399904 5.161668 4.692418 6.476240 7.076314 16 H 4.005498 5.080673 4.974615 6.331722 7.130759 11 12 13 14 15 11 H 0.000000 12 C 5.080673 0.000000 13 H 4.974615 1.076642 0.000000 14 C 6.331722 1.318790 2.070477 0.000000 15 H 7.130759 2.094952 2.413043 1.073501 0.000000 16 H 6.744366 2.099152 3.044054 1.075255 1.821067 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 -0.641412 0.681394 -0.430498 2 1 0 -0.362596 0.606506 -1.478456 3 1 0 -1.146896 1.632582 -0.299718 4 6 0 0.641412 0.681394 0.430498 5 1 0 1.146896 1.632582 0.299718 6 1 0 0.362596 0.606506 1.478456 7 6 0 1.587787 -0.442278 0.075605 8 1 0 1.147472 -1.419495 -0.026011 9 6 0 2.885559 -0.297412 -0.108808 10 1 0 3.520664 -1.128194 -0.351395 11 1 0 3.372036 0.658375 -0.031444 12 6 0 -1.587787 -0.442278 -0.075605 13 1 0 -1.147472 -1.419495 0.026011 14 6 0 -2.885559 -0.297412 0.108808 15 1 0 -3.520664 -1.128194 0.351395 16 1 0 -3.372036 0.658375 0.031444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442753 1.5158499 1.4225591 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 214.7058261807 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) = -231.689752698 A.U. after 12 cycles Convg = 0.3352D-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 -0.003154305 0.000368296 0.001118047 2 1 0.001061050 -0.000116032 -0.000428362 3 1 -0.001224298 0.000012968 -0.000780018 4 6 0.003155715 -0.000360593 0.001116567 5 1 0.001223308 -0.000018350 -0.000781452 6 1 -0.001061584 0.000113091 -0.000427819 7 6 0.002804432 0.002002355 0.000475303 8 1 0.001227617 -0.000792713 0.000239317 9 6 -0.002586584 -0.000159965 -0.000169107 10 1 -0.000534631 -0.000150714 -0.000379659 11 1 -0.000620499 -0.000933769 -0.000074397 12 6 -0.002803828 -0.001999016 0.000492634 13 1 -0.001227314 0.000794342 0.000235399 14 6 0.002586370 0.000158779 -0.000173474 15 1 0.000534150 0.000148092 -0.000381364 16 1 0.000620402 0.000933230 -0.000081615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155715 RMS 0.001250304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003875504 RMS 0.000934295 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 Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527456D-03 EMin= 9.22290848D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776471 RMS(Int)= 0.02584386 Iteration 2 RMS(Cart)= 0.03861271 RMS(Int)= 0.00068192 Iteration 3 RMS(Cart)= 0.00104135 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R2 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R3 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R4 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R5 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R8 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R9 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R10 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R11 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R12 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R13 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R14 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R15 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 A1 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A2 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A3 1.91322 0.00031 -0.00042 -0.00012 -0.00059 1.91263 A4 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A5 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A6 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A7 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A8 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A12 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A13 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A14 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A15 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A16 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A17 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A18 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A19 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A20 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A23 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D2 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D3 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D4 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D5 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D6 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D7 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D8 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D9 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D10 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D11 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D12 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D13 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D14 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D15 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D16 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D17 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D18 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D19 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D20 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D21 -1.83732 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D22 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D23 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D24 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D25 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D26 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D27 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D28 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D29 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.544234 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753345 1.759217 1.095112 2 1 0 -0.835203 2.840147 1.007019 3 1 0 -1.194161 1.483473 2.048032 4 6 0 0.748106 1.372886 1.095495 5 1 0 1.190125 1.655190 2.045935 6 1 0 0.829858 0.291374 1.014752 7 6 0 1.509552 2.021833 -0.029147 8 1 0 1.184156 1.761528 -1.022539 9 6 0 2.516919 2.854191 0.118392 10 1 0 3.028586 3.285426 -0.721501 11 1 0 2.883147 3.145876 1.086271 12 6 0 -1.516207 1.102536 -0.024068 13 1 0 -1.192068 1.355986 -1.019641 14 6 0 -2.523384 0.271219 0.130477 15 1 0 -3.036109 -0.165793 -0.705777 16 1 0 -2.888388 -0.013785 1.100806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087598 0.000000 3 H 1.085547 1.747319 0.000000 4 C 1.550357 2.160451 2.166093 0.000000 5 H 2.166093 2.566207 2.390463 1.085547 0.000000 6 H 2.160451 3.044458 2.566207 1.087598 1.747319 7 C 2.540398 2.690938 3.451749 1.505241 2.131297 8 H 2.870255 3.059467 3.893857 2.197101 3.070322 9 C 3.584352 3.467936 4.401648 2.505533 2.629336 10 H 4.464571 4.256162 5.361804 3.487101 3.700853 11 H 3.891912 3.731740 4.506996 2.775244 2.451413 12 C 1.505241 2.132181 2.131297 2.540399 3.451749 13 H 2.197101 2.537210 3.070322 2.870255 3.893857 14 C 2.505533 3.196509 2.629336 3.584352 4.401648 15 H 3.487101 4.100406 3.700853 4.464571 5.361804 16 H 2.775244 3.517001 2.451413 3.891912 4.506996 6 7 8 9 10 6 H 0.000000 7 C 2.132181 0.000000 8 H 2.537211 1.077251 0.000000 9 C 3.196509 1.315058 2.066856 0.000000 10 H 4.100406 2.093678 2.411391 1.073865 0.000000 11 H 3.517001 2.096281 3.041393 1.075171 1.818974 12 C 2.690939 3.162333 2.953503 4.399398 5.089849 13 H 3.059467 2.953503 2.410584 4.158885 4.650327 14 C 3.467936 4.399398 4.158885 5.663616 6.374612 15 H 4.256163 5.089849 4.650327 6.374612 6.977942 16 H 3.731740 4.976184 4.924018 6.197401 7.015424 11 12 13 14 15 11 H 0.000000 12 C 4.976184 0.000000 13 H 4.924018 1.077251 0.000000 14 C 6.197401 1.315058 2.066856 0.000000 15 H 7.015425 2.093678 2.411391 1.073865 0.000000 16 H 6.579840 2.096281 3.041393 1.075171 1.818974 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 -0.607608 0.678983 -0.481367 2 1 0 -0.243314 0.594565 -1.502658 3 1 0 -1.124298 1.630669 -0.405626 4 6 0 0.607608 0.678983 0.481367 5 1 0 1.124298 1.630669 0.405626 6 1 0 0.243314 0.594565 1.502658 7 6 0 1.569185 -0.442935 0.194278 8 1 0 1.168089 -1.437423 0.297149 9 6 0 2.827459 -0.291892 -0.156877 10 1 0 3.471811 -1.129970 -0.345615 11 1 0 3.278664 0.677218 -0.271916 12 6 0 -1.569185 -0.442935 -0.194278 13 1 0 -1.168089 -1.437424 -0.297149 14 6 0 -2.827460 -0.291892 0.156877 15 1 0 -3.471811 -1.129970 0.345615 16 1 0 -3.278664 0.677218 0.271916 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742266 1.5611886 1.4744198 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 215.5549616547 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) = -231.690939091 A.U. after 12 cycles Convg = 0.5047D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002466307 0.002414666 0.003526584 2 1 0.001086716 -0.000967942 -0.000198554 3 1 0.000240976 -0.001217901 -0.000776075 4 6 0.002470762 -0.002390301 0.003540014 5 1 -0.000241962 0.001212522 -0.000784141 6 1 -0.001086962 0.000966561 -0.000203858 7 6 -0.000222391 -0.001250934 -0.004040970 8 1 0.000695946 0.000208286 0.000435556 9 6 0.001970102 0.002228568 0.001189718 10 1 -0.000978472 -0.000358148 -0.000444087 11 1 -0.000683207 -0.000915846 0.000307578 12 6 0.000217288 0.001223027 -0.004049775 13 1 -0.000695400 -0.000205270 0.000437860 14 6 -0.001968589 -0.002220303 0.001207535 15 1 0.000977914 0.000355068 -0.000447780 16 1 0.000683587 0.000917946 0.000300395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049775 RMS 0.001584539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002264493 RMS 0.000815190 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= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880491D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930932 RMS(Int)= 0.00492629 Iteration 2 RMS(Cart)= 0.00967411 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004151 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R2 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R3 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R4 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R5 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R8 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R9 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R10 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R11 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R12 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R13 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R14 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R15 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 A1 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A2 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A3 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A4 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A5 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A6 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A7 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A8 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A12 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A13 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A14 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A15 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A16 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A17 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A18 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A19 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A20 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A23 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D2 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D3 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D4 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D5 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D6 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D7 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D8 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D9 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D10 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D11 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D12 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D13 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D14 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D15 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D16 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D17 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D18 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D19 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D20 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D21 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D22 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D23 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D24 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D25 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D26 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D27 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D28 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D29 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.400734 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746866 1.791426 1.125430 2 1 0 -0.776368 2.876113 1.069696 3 1 0 -1.204857 1.499813 2.065221 4 6 0 0.741666 1.340887 1.126043 5 1 0 1.200842 1.638969 2.063222 6 1 0 0.771103 0.255841 1.077750 7 6 0 1.520051 1.923737 -0.025760 8 1 0 1.262064 1.549606 -1.001878 9 6 0 2.450726 2.846303 0.084578 10 1 0 2.962797 3.242386 -0.771918 11 1 0 2.743646 3.250066 1.036941 12 6 0 -1.526703 1.200653 -0.021343 13 1 0 -1.269950 1.568045 -1.000342 14 6 0 -2.457233 0.278874 0.096526 15 1 0 -2.970384 -0.123100 -0.756572 16 1 0 -2.748949 -0.118313 1.052019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.085358 1.751820 0.000000 4 C 1.555221 2.159751 2.167086 0.000000 5 H 2.167086 2.535149 2.409721 1.085358 0.000000 6 H 2.159751 3.043116 2.535149 1.086518 1.751820 7 C 2.545910 2.716723 3.460785 1.507398 2.132330 8 H 2.935935 3.194721 3.936403 2.200551 3.067014 9 C 3.524306 3.374238 4.370271 2.504359 2.633419 10 H 4.412121 4.184143 5.334347 3.485882 3.703168 11 H 3.784063 3.539974 4.439755 2.767820 2.455429 12 C 1.507398 2.135541 2.132330 2.545910 3.460785 13 H 2.200551 2.497944 3.067014 2.935935 3.936403 14 C 2.504359 3.243149 2.633419 3.524306 4.370271 15 H 3.485882 4.140561 3.703167 4.412121 5.334347 16 H 2.767820 3.585802 2.455428 3.784063 4.439755 6 7 8 9 10 6 H 0.000000 7 C 2.135541 0.000000 8 H 2.497944 1.076726 0.000000 9 C 3.243149 1.315088 2.067541 0.000000 10 H 4.140561 2.092152 2.410576 1.073631 0.000000 11 H 3.585802 2.094198 3.040301 1.075092 1.822103 12 C 2.716723 3.131386 2.976648 4.305731 4.988751 13 H 3.194721 2.976648 2.532081 4.080983 4.557602 14 C 3.374238 4.305731 4.080983 5.538944 6.238055 15 H 4.184144 4.988752 4.557602 6.238055 6.821244 16 H 3.539974 4.853446 4.805067 6.063127 6.873506 11 12 13 14 15 11 H 0.000000 12 C 4.853446 0.000000 13 H 4.805067 1.076726 0.000000 14 C 6.063127 1.315088 2.067541 0.000000 15 H 6.873506 2.092152 2.410576 1.073631 0.000000 16 H 6.443198 2.094198 3.040301 1.075092 1.822103 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 -0.591088 0.709502 -0.505265 2 1 0 -0.182285 0.657488 -1.510600 3 1 0 -1.129487 1.647993 -0.419462 4 6 0 0.591088 0.709502 0.505265 5 1 0 1.129487 1.647993 0.419461 6 1 0 0.182285 0.657489 1.510600 7 6 0 1.540300 -0.439793 0.280842 8 1 0 1.155672 -1.417358 0.516993 9 6 0 2.762957 -0.325689 -0.189844 10 1 0 3.392683 -1.180491 -0.349352 11 1 0 3.191525 0.628245 -0.439167 12 6 0 -1.540300 -0.439793 -0.280842 13 1 0 -1.155672 -1.417358 -0.516992 14 6 0 -2.762957 -0.325689 0.189844 15 1 0 -3.392683 -1.180491 0.349351 16 1 0 -3.191525 0.628245 0.439167 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732309 1.6166173 1.5273459 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 216.1119635242 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) = -231.691356626 A.U. after 12 cycles Convg = 0.3854D-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 -0.000992849 0.001912140 0.002050474 2 1 0.000394722 -0.000769614 0.000141007 3 1 0.000395996 -0.000817937 -0.000540851 4 6 0.000995456 -0.001897977 0.002062350 5 1 -0.000396679 0.000814191 -0.000545975 6 1 -0.000394548 0.000770566 0.000136201 7 6 -0.001899891 -0.000809543 -0.002950205 8 1 0.000287740 0.000037458 0.000326086 9 6 0.001419939 0.001800228 0.000990261 10 1 -0.000170551 -0.000467009 -0.000152154 11 1 -0.000250076 -0.000481211 0.000134500 12 6 0.001896152 0.000789189 -0.002958112 13 1 -0.000287332 -0.000035203 0.000326700 14 6 -0.001418691 -0.001793338 0.001004441 15 1 0.000170373 0.000465932 -0.000155586 16 1 0.000250240 0.000482129 0.000130864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958112 RMS 0.001131227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001520417 RMS 0.000545388 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 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68209623D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098031 RMS(Int)= 0.00052542 Iteration 2 RMS(Cart)= 0.00077376 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R2 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R3 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R4 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R5 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R8 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R9 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R10 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R11 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R12 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R13 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R14 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R15 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 A1 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A2 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A3 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A4 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A5 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A6 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A7 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A8 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A11 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A12 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A13 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A14 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A15 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A16 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A17 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A18 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A19 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A20 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A23 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D2 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D3 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D4 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D5 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D6 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D7 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D8 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D9 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D10 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D11 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D12 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D13 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D14 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D15 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D16 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D17 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D18 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D19 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D20 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D21 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D22 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D23 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D24 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D25 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D26 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D27 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D28 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D29 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.116503 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750122 1.781842 1.150122 2 1 0 -0.791497 2.865961 1.131347 3 1 0 -1.210828 1.445508 2.072579 4 6 0 0.744953 1.350640 1.150664 5 1 0 1.206822 1.693323 2.070198 6 1 0 0.786309 0.266418 1.139310 7 6 0 1.505281 1.909449 -0.029083 8 1 0 1.250739 1.504154 -0.992202 9 6 0 2.434398 2.838100 0.057665 10 1 0 2.946943 3.208914 -0.809517 11 1 0 2.729774 3.257648 1.002040 12 6 0 -1.511936 1.214918 -0.024784 13 1 0 -1.258613 1.613564 -0.990994 14 6 0 -2.440940 0.286891 0.069537 15 1 0 -2.954578 -0.089889 -0.794421 16 1 0 -2.735121 -0.126136 1.017154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085070 0.000000 3 H 1.084572 1.754834 0.000000 4 C 1.556017 2.158066 2.164257 0.000000 5 H 2.164257 2.499960 2.430319 1.084572 0.000000 6 H 2.158066 3.040915 2.499960 1.085070 1.754834 7 C 2.548264 2.745305 3.465469 1.510685 2.131378 8 H 2.944505 3.245722 3.931365 2.207093 3.068551 9 C 3.528500 3.399995 4.391681 2.502280 2.620638 10 H 4.420974 4.226169 5.357531 3.484860 3.690230 11 H 3.782805 3.545348 4.467466 2.756498 2.430526 12 C 1.510685 2.140471 2.131378 2.548264 3.465469 13 H 2.207093 2.508193 3.068551 2.944505 3.931365 14 C 2.502280 3.240324 2.620638 3.528500 4.391681 15 H 3.484860 4.138182 3.690230 4.420974 5.357531 16 H 2.756498 3.569784 2.430526 3.782805 4.467466 6 7 8 9 10 6 H 0.000000 7 C 2.140471 0.000000 8 H 2.508192 1.075478 0.000000 9 C 3.240324 1.316502 2.069464 0.000000 10 H 4.138182 2.091908 2.411782 1.073411 0.000000 11 H 3.569784 2.092903 3.039620 1.074761 1.825179 12 C 2.745306 3.096125 2.941416 4.267912 4.947063 13 H 3.245721 2.941416 2.511737 4.029579 4.501642 14 C 3.399995 4.267912 4.029579 5.502520 6.191949 15 H 4.226169 4.947063 4.501642 6.191949 6.760938 16 H 3.545348 4.818633 4.752098 6.035830 6.837042 11 12 13 14 15 11 H 0.000000 12 C 4.818633 0.000000 13 H 4.752098 1.075478 0.000000 14 C 6.035830 1.316502 2.069464 0.000000 15 H 6.837042 2.091908 2.411782 1.073411 0.000000 16 H 6.427698 2.092903 3.039620 1.074761 1.825179 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 -0.598757 0.735393 -0.496776 2 1 0 -0.202729 0.720328 -1.506881 3 1 0 -1.157373 1.656394 -0.370272 4 6 0 0.598757 0.735393 0.496776 5 1 0 1.157373 1.656394 0.370272 6 1 0 0.202729 0.720328 1.506881 7 6 0 1.521495 -0.441941 0.285570 8 1 0 1.127902 -1.406611 0.552307 9 6 0 2.744459 -0.351406 -0.193323 10 1 0 3.364273 -1.216981 -0.330515 11 1 0 3.181215 0.594596 -0.456832 12 6 0 -1.521495 -0.441941 -0.285570 13 1 0 -1.127902 -1.406611 -0.552307 14 6 0 -2.744459 -0.351406 0.193323 15 1 0 -3.364273 -1.216981 0.330515 16 1 0 -3.181215 0.594596 0.456832 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579477 1.6388303 1.5389169 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 216.2394555752 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) = -231.691506440 A.U. after 11 cycles Convg = 0.2718D-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 0.000389262 -0.000701212 -0.000268503 2 1 -0.000209704 0.000050573 -0.000158984 3 1 0.000040938 0.000035550 0.000079252 4 6 -0.000389618 0.000699357 -0.000272842 5 1 -0.000040840 -0.000035002 0.000079546 6 1 0.000209507 -0.000051667 -0.000158901 7 6 0.000396063 -0.000704203 0.000446960 8 1 -0.000447370 0.000064107 -0.000116679 9 6 0.000261622 -0.000579209 0.000098149 10 1 -0.000165769 0.000287423 0.000021780 11 1 -0.000168890 0.000311105 -0.000097772 12 6 -0.000395483 0.000707253 0.000442595 13 1 0.000447220 -0.000064909 -0.000116798 14 6 -0.000261493 0.000579861 0.000094482 15 1 0.000165788 -0.000287258 0.000023553 16 1 0.000168767 -0.000311771 -0.000095838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707253 RMS 0.000324405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000567444 RMS 0.000201533 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 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07287578D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.76699 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002877 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R2 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R3 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R4 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R5 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R8 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R9 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R10 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R11 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R12 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R13 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R14 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R15 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 A1 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A2 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A3 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A4 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A5 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A6 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A7 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A8 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A12 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A13 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A14 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A15 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A16 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A17 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A18 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A19 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A20 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A23 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D2 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D3 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D4 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D5 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D6 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D7 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D8 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D9 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D10 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D11 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D12 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D13 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D14 -1.21236 0.00012 0.00906 -0.00359 0.00547 -1.20688 D15 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D16 -1.21236 0.00012 0.00906 -0.00358 0.00548 -1.20688 D17 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D18 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D19 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D20 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D21 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D22 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D23 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D24 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D25 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D26 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D27 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D28 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D29 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.044991 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750076 1.781348 1.162101 2 1 0 -0.792757 2.865608 1.154956 3 1 0 -1.213722 1.434136 2.079111 4 6 0 0.744923 1.351217 1.162639 5 1 0 1.209725 1.704740 2.076648 6 1 0 0.787599 0.266933 1.162914 7 6 0 1.500473 1.895037 -0.026130 8 1 0 1.238334 1.480407 -0.983261 9 6 0 2.424757 2.829631 0.044696 10 1 0 2.927308 3.197047 -0.829794 11 1 0 2.718172 3.267046 0.981524 12 6 0 -1.507125 1.229350 -0.021936 13 1 0 -1.246197 1.637372 -0.982233 14 6 0 -2.431315 0.295271 0.056497 15 1 0 -2.934968 -0.078162 -0.814804 16 1 0 -2.723544 -0.135675 0.996688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085123 0.000000 3 H 1.084634 1.755103 0.000000 4 C 1.555646 2.158217 2.164044 0.000000 5 H 2.164044 2.491398 2.438509 1.084634 0.000000 6 H 2.158217 3.041496 2.491398 1.085123 1.755103 7 C 2.547506 2.756062 3.465735 1.509890 2.131295 8 H 2.940564 3.258233 3.923371 2.205682 3.068254 9 C 3.525203 3.403876 4.395996 2.501470 2.621166 10 H 4.415315 4.229417 5.358891 3.484205 3.691135 11 H 3.777387 3.538058 4.474824 2.756250 2.432181 12 C 1.509890 2.138395 2.131295 2.547506 3.465735 13 H 2.205682 2.506341 3.068254 2.940564 3.923371 14 C 2.501470 3.240080 2.621166 3.525203 4.395996 15 H 3.484205 4.139421 3.691135 4.415315 5.358891 16 H 2.756250 3.572210 2.432181 3.777387 4.474824 6 7 8 9 10 6 H 0.000000 7 C 2.138395 0.000000 8 H 2.506341 1.075516 0.000000 9 C 3.240080 1.316352 2.069952 0.000000 10 H 4.139421 2.092120 2.413097 1.073445 0.000000 11 H 3.572210 2.092979 3.040128 1.074742 1.824695 12 C 2.756062 3.080390 2.919712 4.245590 4.918197 13 H 3.258233 2.919712 2.489484 3.993991 4.458022 14 C 3.403876 4.245590 3.993991 5.477642 6.157975 15 H 4.229417 4.918197 4.458022 6.157975 6.715169 16 H 3.538058 4.797110 4.714700 6.017004 6.809934 11 12 13 14 15 11 H 0.000000 12 C 4.797110 0.000000 13 H 4.714700 1.075516 0.000000 14 C 6.017004 1.316352 2.069952 0.000000 15 H 6.809934 2.092120 2.413097 1.073445 0.000000 16 H 6.418022 2.092979 3.040128 1.074742 1.824695 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 -0.599815 0.746963 -0.495208 2 1 0 -0.206741 0.743527 -1.506630 3 1 0 -1.165227 1.662477 -0.358926 4 6 0 0.599815 0.746963 0.495208 5 1 0 1.165227 1.662477 0.358926 6 1 0 0.206741 0.743527 1.506630 7 6 0 1.511839 -0.439447 0.294183 8 1 0 1.108018 -1.398167 0.567167 9 6 0 2.731920 -0.364818 -0.194300 10 1 0 3.340983 -1.237719 -0.333478 11 1 0 3.173546 0.573697 -0.475771 12 6 0 -1.511839 -0.439448 -0.294183 13 1 0 -1.108018 -1.398167 -0.567167 14 6 0 -2.731920 -0.364818 0.194299 15 1 0 -3.340983 -1.237719 0.333478 16 1 0 -3.173546 0.573697 0.475771 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9876002 1.6529634 1.5487099 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 216.4291512942 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) = -231.691524676 A.U. after 10 cycles Convg = 0.3359D-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 0.000154765 -0.000130988 -0.000068363 2 1 -0.000024200 0.000088195 -0.000031051 3 1 0.000077875 0.000126832 0.000062066 4 6 -0.000154850 0.000130515 -0.000069067 5 1 -0.000077795 -0.000126401 0.000063037 6 1 0.000024162 -0.000088406 -0.000030474 7 6 -0.000142529 0.000168782 0.000123333 8 1 0.000093353 -0.000212616 -0.000033267 9 6 -0.000126288 0.000249915 -0.000096865 10 1 0.000078373 -0.000061300 0.000030514 11 1 0.000116945 -0.000068866 0.000012936 12 6 0.000142678 -0.000167923 0.000124315 13 1 -0.000093392 0.000212378 -0.000034614 14 6 0.000126164 -0.000250575 -0.000095300 15 1 -0.000078335 0.000061509 0.000030190 16 1 -0.000116926 0.000068951 0.000012609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250575 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178960 RMS 0.000077204 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 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58662632D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82460 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535267 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016359 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R2 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R3 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R4 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R5 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R8 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R9 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R10 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R11 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R12 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R13 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R14 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R15 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 A1 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A2 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A3 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A4 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A5 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A6 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A7 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A8 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A12 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A13 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A14 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A15 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A16 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A17 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A18 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A19 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A20 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A23 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D2 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D3 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D4 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D5 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D6 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D7 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D8 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D9 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D10 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D11 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D12 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D13 -0.18755 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D14 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D15 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D16 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D17 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D18 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D19 -0.18755 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D20 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D21 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D22 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D23 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D24 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D25 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D26 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D27 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D28 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D29 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.053713 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748726 1.786027 1.164590 2 1 0 -0.784528 2.870602 1.158324 3 1 0 -1.213955 1.441156 2.081667 4 6 0 0.743576 1.346555 1.165162 5 1 0 1.209960 1.697737 2.079252 6 1 0 0.779374 0.261963 1.166327 7 6 0 1.502118 1.883941 -0.024376 8 1 0 1.253219 1.452022 -0.977535 9 6 0 2.415254 2.829997 0.040869 10 1 0 2.921263 3.190651 -0.834430 11 1 0 2.698155 3.281753 0.974148 12 6 0 -1.508768 1.240458 -0.020257 13 1 0 -1.261075 1.665796 -0.976684 14 6 0 -2.421816 0.294878 0.052661 15 1 0 -2.928929 -0.071799 -0.819492 16 1 0 -2.703537 -0.150433 0.989388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085184 0.000000 3 H 1.084621 1.755074 0.000000 4 C 1.555668 2.158209 2.163528 0.000000 5 H 2.163528 2.490322 2.437458 1.084621 0.000000 6 H 2.158209 3.041522 2.490322 1.085184 1.755074 7 C 2.547455 2.756996 3.465332 1.509692 2.131966 8 H 2.950940 3.275161 3.930112 2.204997 3.066952 9 C 3.516161 3.389536 4.389178 2.501828 2.624833 10 H 4.408840 4.219762 5.353913 3.484448 3.694170 11 H 3.762241 3.511702 4.463071 2.757147 2.438255 12 C 1.509692 2.137977 2.131966 2.547455 3.465332 13 H 2.204997 2.497381 3.066952 2.950940 3.930112 14 C 2.501828 3.246160 2.624833 3.516161 4.389178 15 H 3.484448 4.143420 3.694170 4.408840 5.353913 16 H 2.757147 3.582986 2.438255 3.762241 4.463071 6 7 8 9 10 6 H 0.000000 7 C 2.137977 0.000000 8 H 2.497381 1.075647 0.000000 9 C 3.246160 1.316471 2.070335 0.000000 10 H 4.143420 2.092284 2.413645 1.073437 0.000000 11 H 3.582986 2.093188 3.040530 1.074768 1.824564 12 C 2.756996 3.078883 2.930821 4.234184 4.908289 13 H 3.275161 2.930821 2.523366 3.988254 4.453916 14 C 3.389536 4.234184 3.988254 5.461155 6.141736 15 H 4.219762 4.908289 4.453916 6.141736 6.698399 16 H 3.511702 4.780578 4.700273 5.998722 6.791725 11 12 13 14 15 11 H 0.000000 12 C 4.780578 0.000000 13 H 4.700273 1.075647 0.000000 14 C 5.998722 1.316471 2.070335 0.000000 15 H 6.791725 2.092284 2.413645 1.073437 0.000000 16 H 6.399876 2.093188 3.040530 1.074768 1.824564 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 -0.596851 0.749384 -0.498793 2 1 0 -0.197616 0.746833 -1.507867 3 1 0 -1.162745 1.664973 -0.365137 4 6 0 0.596851 0.749384 0.498793 5 1 0 1.162745 1.664973 0.365137 6 1 0 0.197616 0.746833 1.507867 7 6 0 1.509003 -0.437816 0.304615 8 1 0 1.110505 -1.392615 0.598851 9 6 0 2.723304 -0.368734 -0.199167 10 1 0 3.332810 -1.242466 -0.330932 11 1 0 3.160932 0.566274 -0.498110 12 6 0 -1.509003 -0.437816 -0.304615 13 1 0 -1.110505 -1.392615 -0.598851 14 6 0 -2.723304 -0.368734 0.199167 15 1 0 -3.332810 -1.242466 0.330932 16 1 0 -3.160932 0.566274 0.498111 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830074 1.6599392 1.5562115 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 216.5022282025 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) = -231.691528812 A.U. after 10 cycles Convg = 0.4503D-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 0.000164368 -0.000076170 0.000089463 2 1 -0.000014355 -0.000008559 0.000003967 3 1 0.000015563 0.000043210 0.000028443 4 6 -0.000164255 0.000076785 0.000089143 5 1 -0.000015526 -0.000043013 0.000028760 6 1 0.000014360 0.000008585 0.000003890 7 6 0.000085360 0.000050944 -0.000088284 8 1 -0.000068525 0.000030032 -0.000037121 9 6 -0.000035174 -0.000054147 -0.000012807 10 1 -0.000001869 -0.000010080 0.000001172 11 1 -0.000005236 0.000010168 0.000015129 12 6 -0.000085471 -0.000051551 -0.000087823 13 1 0.000068477 -0.000030287 -0.000037000 14 6 0.000035159 0.000054058 -0.000013225 15 1 0.000001872 0.000010088 0.000001100 16 1 0.000005254 -0.000010063 0.000015192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164368 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202663 RMS 0.000051005 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49507827D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771719 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R2 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R3 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R4 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R5 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R8 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R9 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R10 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R11 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R12 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R13 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R14 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R15 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 A1 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A2 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A3 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A4 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A5 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A6 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A7 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A8 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A12 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A13 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A14 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A15 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A16 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A17 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A18 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A19 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A20 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A23 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D2 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D3 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D4 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D5 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D6 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D7 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D8 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D9 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D10 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D11 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D12 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D13 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D14 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D15 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D16 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D17 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D18 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D19 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D20 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D21 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D22 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D23 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D24 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D25 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D26 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D27 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D28 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D29 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.027026 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749077 1.784237 1.162676 2 1 0 -0.787392 2.868732 1.153881 3 1 0 -1.213332 1.440793 2.080776 4 6 0 0.743924 1.348332 1.163235 5 1 0 1.209336 1.698095 2.078359 6 1 0 0.782232 0.263802 1.161868 7 6 0 1.501582 1.889991 -0.025145 8 1 0 1.247089 1.466303 -0.980560 9 6 0 2.419746 2.830840 0.043547 10 1 0 2.924916 3.194641 -0.830928 11 1 0 2.707966 3.274782 0.978956 12 6 0 -1.508233 1.234402 -0.020985 13 1 0 -1.254948 1.651494 -0.979618 14 6 0 -2.426306 0.294054 0.055351 15 1 0 -2.932578 -0.075764 -0.815957 16 1 0 -2.713342 -0.143429 0.994160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555335 2.157923 2.163627 0.000000 5 H 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 2.547070 2.754530 3.465175 1.509864 2.132361 8 H 2.946051 3.265235 3.927607 2.205209 3.067921 9 C 3.519839 3.394114 4.391103 2.501981 2.624627 10 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 H 3.769168 3.523209 4.467002 2.757287 2.437319 12 C 1.509864 2.137980 2.132361 2.547070 3.465175 13 H 2.205209 2.500420 3.067921 2.946051 3.927607 14 C 2.501981 3.243729 2.624627 3.519839 4.391103 15 H 3.484576 4.141515 3.694160 4.411567 5.355287 16 H 2.757287 3.578814 2.437319 3.769168 4.467002 6 7 8 9 10 6 H 0.000000 7 C 2.137980 0.000000 8 H 2.500420 1.075684 0.000000 9 C 3.243729 1.316412 2.070237 0.000000 10 H 4.141515 2.092194 2.413431 1.073431 0.000000 11 H 3.578814 2.093139 3.040471 1.074777 1.824601 12 C 2.754530 3.080389 2.926834 4.240495 4.914402 13 H 3.265235 2.926834 2.508881 3.992631 4.458103 14 C 3.394114 4.240495 3.992631 5.469885 6.150973 15 H 4.222193 4.914402 4.458103 6.150973 6.708652 16 H 3.523209 4.789506 4.709116 6.008206 6.801736 11 12 13 14 15 11 H 0.000000 12 C 4.789506 0.000000 13 H 4.709116 1.075684 0.000000 14 C 6.008206 1.316412 2.070237 0.000000 15 H 6.801736 2.092194 2.413431 1.073431 0.000000 16 H 6.408977 2.093139 3.040471 1.074777 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482956 -0.609525 -0.747460 2 1 0 1.502106 -0.236724 -0.742379 3 1 0 0.336848 -1.170648 -1.664078 4 6 0 -0.482956 0.609525 -0.747460 5 1 0 -0.336848 1.170648 -1.664078 6 1 0 -1.502106 0.236724 -0.742379 7 6 0 -0.262877 1.517595 0.438568 8 1 0 -0.556758 1.124118 1.395598 9 6 0 0.262877 2.722280 0.366054 10 1 0 0.412311 3.328889 1.238950 11 1 0 0.562883 3.154665 -0.571062 12 6 0 0.262877 -1.517595 0.438568 13 1 0 0.556758 -1.124118 1.395598 14 6 0 -0.262877 -2.722280 0.366054 15 1 0 -0.412311 -3.328889 1.238950 16 1 0 -0.562883 -3.154665 -0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4644067030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=4687432. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.691530318 A.U. after 13 cycles Convg = 0.4435D-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 0.000036924 0.000035916 -0.000017714 2 1 -0.000012139 0.000013133 0.000006897 3 1 -0.000007096 -0.000008027 -0.000009905 4 6 -0.000036946 -0.000036037 -0.000017420 5 1 0.000007084 0.000007959 -0.000009969 6 1 0.000012148 -0.000013084 0.000006972 7 6 -0.000025284 0.000045215 0.000001697 8 1 0.000000675 -0.000018080 0.000011419 9 6 0.000029414 -0.000022634 0.000009548 10 1 -0.000002921 0.000004514 -0.000000472 11 1 -0.000007483 0.000010445 -0.000001685 12 6 0.000025284 -0.000045206 0.000001974 13 1 -0.000000661 0.000018158 0.000011297 14 6 -0.000029402 0.000022699 0.000009428 15 1 0.000002922 -0.000004516 -0.000000441 16 1 0.000007482 -0.000010455 -0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045215 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017612 RMS 0.000008469 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743098 trying DSYEV. Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30595 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38088 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86390478D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80499 0.13663 0.04678 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041262 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.68D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R2 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R3 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R4 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R5 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R8 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R9 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R12 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R13 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 A1 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A2 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A3 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A4 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A5 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A6 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A7 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A8 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A12 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A13 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A14 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A15 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A18 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A19 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A20 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D2 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D3 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D4 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D5 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D6 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D7 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D8 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D9 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D10 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D11 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D12 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D13 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D14 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D15 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D16 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D17 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D18 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D19 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D20 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D21 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D22 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D23 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D24 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D25 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D26 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D27 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D28 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D29 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.919422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9502 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2989 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8658 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7737 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.4551 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.3874 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7737 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.2989 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.3874 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9502 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.4551 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.8658 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.0435 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.4248 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5293 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8674 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8481 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2841 -DE/DX = 0.0 ! ! A19 A(1,12,13) 116.0435 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.4248 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8674 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8481 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4349 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.8803 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -53.5975 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 63.4838 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -174.9616 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -174.9616 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -57.8803 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 63.6743 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 50.6654 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -129.8974 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 169.0355 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -11.5273 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -69.9908 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 109.4464 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -69.9908 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 109.4464 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 169.0355 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -11.5273 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 50.6654 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -129.8974 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -179.2055 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 1.036 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 0.2134 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -179.5451 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -179.2055 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 1.036 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2134 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.5451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749077 1.784237 1.162676 2 1 0 -0.787392 2.868732 1.153881 3 1 0 -1.213332 1.440793 2.080776 4 6 0 0.743924 1.348332 1.163235 5 1 0 1.209336 1.698095 2.078359 6 1 0 0.782232 0.263802 1.161868 7 6 0 1.501582 1.889991 -0.025145 8 1 0 1.247089 1.466303 -0.980560 9 6 0 2.419746 2.830840 0.043547 10 1 0 2.924916 3.194641 -0.830928 11 1 0 2.707966 3.274782 0.978956 12 6 0 -1.508233 1.234402 -0.020985 13 1 0 -1.254948 1.651494 -0.979618 14 6 0 -2.426306 0.294054 0.055351 15 1 0 -2.932578 -0.075764 -0.815957 16 1 0 -2.713342 -0.143429 0.994160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555335 2.157923 2.163627 0.000000 5 H 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 2.547070 2.754530 3.465175 1.509864 2.132361 8 H 2.946051 3.265235 3.927607 2.205209 3.067921 9 C 3.519839 3.394114 4.391103 2.501981 2.624627 10 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 H 3.769168 3.523209 4.467002 2.757287 2.437319 12 C 1.509864 2.137980 2.132361 2.547070 3.465175 13 H 2.205209 2.500420 3.067921 2.946051 3.927607 14 C 2.501981 3.243729 2.624627 3.519839 4.391103 15 H 3.484576 4.141515 3.694160 4.411567 5.355287 16 H 2.757287 3.578814 2.437319 3.769168 4.467002 6 7 8 9 10 6 H 0.000000 7 C 2.137980 0.000000 8 H 2.500420 1.075684 0.000000 9 C 3.243729 1.316412 2.070237 0.000000 10 H 4.141515 2.092194 2.413431 1.073431 0.000000 11 H 3.578814 2.093139 3.040471 1.074777 1.824601 12 C 2.754530 3.080389 2.926834 4.240495 4.914402 13 H 3.265235 2.926834 2.508881 3.992631 4.458103 14 C 3.394114 4.240495 3.992631 5.469885 6.150973 15 H 4.222193 4.914402 4.458103 6.150973 6.708652 16 H 3.523209 4.789506 4.709116 6.008206 6.801736 11 12 13 14 15 11 H 0.000000 12 C 4.789506 0.000000 13 H 4.709116 1.075684 0.000000 14 C 6.008206 1.316412 2.070237 0.000000 15 H 6.801736 2.092194 2.413431 1.073431 0.000000 16 H 6.408977 2.093139 3.040471 1.074777 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612935 -0.478621 -0.747460 2 1 0 1.515602 0.123742 -0.742379 3 1 0 0.603104 -1.058370 -1.664078 4 6 0 -0.612935 0.478621 -0.747460 5 1 0 -0.603104 1.058370 -1.664078 6 1 0 -1.515602 -0.123742 -0.742379 7 6 0 -0.612935 1.412979 0.438568 8 1 0 -0.805868 0.961352 1.395598 9 6 0 -0.385724 2.707606 0.366054 10 1 0 -0.383374 3.332346 1.238950 11 1 0 -0.196002 3.198489 -0.571062 12 6 0 0.612935 -1.412979 0.438568 13 1 0 0.805868 -0.961352 1.395598 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.383374 -3.332346 1.238950 16 1 0 0.196002 -3.198489 -0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452898 0.382209 0.391622 0.249710 -0.039380 -0.048045 2 H 0.382209 0.503058 -0.022052 -0.048045 -0.000589 0.003404 3 H 0.391622 -0.022052 0.496368 -0.039380 -0.002240 -0.000589 4 C 0.249710 -0.048045 -0.039380 5.452898 0.391622 0.382209 5 H -0.039380 -0.000589 -0.002240 0.391622 0.496368 -0.022052 6 H -0.048045 0.003404 -0.000589 0.382209 -0.022052 0.503058 7 C -0.089710 -0.000136 0.003775 0.269589 -0.050720 -0.046037 8 H -0.000602 0.000242 -0.000032 -0.038307 0.002158 -0.000701 9 C 0.000612 0.001360 -0.000035 -0.081029 0.001131 0.001476 10 H -0.000067 -0.000012 0.000001 0.002588 0.000060 -0.000060 11 H 0.000052 0.000085 -0.000002 -0.001877 0.002309 0.000056 12 C 0.269589 -0.046037 -0.050720 -0.089710 0.003775 -0.000136 13 H -0.038307 -0.000701 0.002158 -0.000602 -0.000032 0.000242 14 C -0.081029 0.001476 0.001131 0.000612 -0.000035 0.001360 15 H 0.002588 -0.000060 0.000060 -0.000067 0.000001 -0.000012 16 H -0.001877 0.000056 0.002309 0.000052 -0.000002 0.000085 7 8 9 10 11 12 1 C -0.089710 -0.000602 0.000612 -0.000067 0.000052 0.269589 2 H -0.000136 0.000242 0.001360 -0.000012 0.000085 -0.046037 3 H 0.003775 -0.000032 -0.000035 0.000001 -0.000002 -0.050720 4 C 0.269589 -0.038307 -0.081029 0.002588 -0.001877 -0.089710 5 H -0.050720 0.002158 0.001131 0.000060 0.002309 0.003775 6 H -0.046037 -0.000701 0.001476 -0.000060 0.000056 -0.000136 7 C 5.292892 0.398319 0.541304 -0.051311 -0.054866 0.000248 8 H 0.398319 0.454064 -0.041790 -0.001997 0.002280 0.001725 9 C 0.541304 -0.041790 5.196566 0.396487 0.399740 0.000114 10 H -0.051311 -0.001997 0.396487 0.466163 -0.021691 0.000002 11 H -0.054866 0.002280 0.399740 -0.021691 0.469885 0.000000 12 C 0.000248 0.001725 0.000114 0.000002 0.000000 5.292892 13 H 0.001725 0.000279 0.000110 -0.000002 0.000000 0.398319 14 C 0.000114 0.000110 0.000000 0.000000 0.000000 0.541304 15 H 0.000002 -0.000002 0.000000 0.000000 0.000000 -0.051311 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054866 13 14 15 16 1 C -0.038307 -0.081029 0.002588 -0.001877 2 H -0.000701 0.001476 -0.000060 0.000056 3 H 0.002158 0.001131 0.000060 0.002309 4 C -0.000602 0.000612 -0.000067 0.000052 5 H -0.000032 -0.000035 0.000001 -0.000002 6 H 0.000242 0.001360 -0.000012 0.000085 7 C 0.001725 0.000114 0.000002 0.000000 8 H 0.000279 0.000110 -0.000002 0.000000 9 C 0.000110 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398319 0.541304 -0.051311 -0.054866 13 H 0.454064 -0.041790 -0.001997 0.002280 14 C -0.041790 5.196566 0.396487 0.399740 15 H -0.001997 0.396487 0.466163 -0.021691 16 H 0.002280 0.399740 -0.021691 0.469885 Mulliken atomic charges: 1 1 C -0.450262 2 H 0.225743 3 H 0.217626 4 C -0.450262 5 H 0.217626 6 H 0.225743 7 C -0.215188 8 H 0.224255 9 C -0.416044 10 H 0.209840 11 H 0.204029 12 C -0.215188 13 H 0.224255 14 C -0.416044 15 H 0.209840 16 H 0.204029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 4 C -0.006892 7 C 0.009067 9 C -0.002175 12 C 0.009067 14 C -0.002175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7874 YY= -72.5781 ZZ= -36.5637 XY= -173.1658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.1890 YY= -33.6017 ZZ= 2.4127 XY= -173.1658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 3.4776 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.2899 XYZ= -70.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7442 YYYY= -960.4070 ZZZZ= -147.2624 XXXY= -42.5261 XXXZ= 0.0000 YYYX= -1278.2425 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -136.8027 XXZZ= -22.0554 YYZZ= -177.0344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -72.5508 N-N= 2.164644067030D+02 E-N=-9.711157288577D+02 KE= 2.312814770483D+02 Symmetry A KE= 1.167039137020D+02 Symmetry B KE= 1.145775633464D+02 1|1|UNPC-CHWS-105|FOpt|RHF|3-21G|C6H10|FC1510|28-Jan-2013|0||# opt hf/ 3-21g geom=connectivity||1,5-hexadiene gauche optimisation||0,1|C,-0.7 49077294,1.7842371717,1.1626755352|H,-0.7873916488,2.8687323093,1.1538 813205|H,-1.2133316232,1.4407927506,2.0807759162|C,0.7439241944,1.3483 320277,1.1632350901|H,1.2093361975,1.6980947924,2.0783592008|H,0.78223 21326,0.2638018691,1.1618681947|C,1.5015815499,1.8899913604,-0.0251454 622|H,1.2470886386,1.4663028723,-0.9805598672|C,2.4197464123,2.8308397 794,0.0435470198|H,2.9249160447,3.1946411218,-0.8309275475|H,2.7079664 801,3.2747822757,0.9789558071|C,-1.5082325839,1.2344024233,-0.02098524 11|H,-1.2549483857,1.6514940061,-0.9796181159|C,-2.4263058615,0.294053 8548,0.0553505023|H,-2.9325779481,-0.075764454,-0.8159568694|H,-2.7133 423678,-0.1434290081,0.9941604593||Version=EM64W-G09RevC.01|State=1-A| HF=-231.6915303|RMSD=4.435e-009|RMSF=1.866e-005|Dipole=0.0000318,0.000 1737,0.0503894|Quadrupole=113.5275804,-115.3197476,1.7921672,-63.73586 36,0.1491109,0.4438894|PG=C02 [X(C6H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 14:41:34 2013.