Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\gauche 4 t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11708 -0.22683 -0.52967 C -0.26084 0.17729 0.68488 C -0.26315 1.7107 0.82719 C -1.70742 2.20525 1.02995 C -1.94437 3.32707 1.75239 C -0.81873 -1.35106 -1.22511 H 0.33177 1.99148 1.67107 H -0.6678 -0.26374 1.57076 H 0.74265 -0.16633 0.54401 H -1.94757 0.38004 -0.82446 H -2.52381 1.66312 0.60041 H -1.41365 -1.63184 -2.06899 H 0.14381 2.15172 -0.05869 H -2.94786 3.67069 1.89327 H -1.12798 3.86919 2.18193 H 0.01177 -1.95793 -0.93032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.3552 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3552 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,15) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.4712 estimate D2E/DX2 ! ! A15 A(7,3,13) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 150.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -90.0 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 30.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -30.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 90.0 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,12) -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,16) -0.0002 estimate D2E/DX2 ! ! D9 D(10,1,6,12) 0.0 estimate D2E/DX2 ! ! D10 D(10,1,6,16) 179.9998 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -60.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 180.0 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -60.0 estimate D2E/DX2 ! ! D19 D(9,2,3,13) 60.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 150.0 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -30.0 estimate D2E/DX2 ! ! D22 D(7,3,4,5) 30.0 estimate D2E/DX2 ! ! D23 D(7,3,4,11) -150.0 estimate D2E/DX2 ! ! D24 D(13,3,4,5) -90.0 estimate D2E/DX2 ! ! D25 D(13,3,4,11) 90.0 estimate D2E/DX2 ! ! D26 D(3,4,5,14) 179.9999 estimate D2E/DX2 ! ! D27 D(3,4,5,15) -0.0002 estimate D2E/DX2 ! ! D28 D(11,4,5,14) -0.0001 estimate D2E/DX2 ! ! D29 D(11,4,5,15) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117084 -0.226825 -0.529671 2 6 0 -0.260840 0.177288 0.684882 3 6 0 -0.263149 1.710697 0.827189 4 6 0 -1.707417 2.205245 1.029947 5 6 0 -1.944372 3.327070 1.752394 6 6 0 -0.818727 -1.351063 -1.225112 7 1 0 0.331774 1.991477 1.671067 8 1 0 -0.667798 -0.263738 1.570761 9 1 0 0.742646 -0.166326 0.544005 10 1 0 -1.947575 0.380039 -0.824461 11 1 0 -2.523815 1.663122 0.600415 12 1 0 -1.413650 -1.631843 -2.068990 13 1 0 0.143809 2.151723 -0.058689 14 1 0 -2.947857 3.670685 1.893269 15 1 0 -1.127975 3.869192 2.181928 16 1 0 0.011766 -1.957925 -0.930324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 C 4.303765 3.727598 2.509019 1.355200 0.000000 6 C 1.355200 2.509019 3.727598 4.303765 5.658405 7 H 3.444314 2.148263 1.070000 2.148263 2.640315 8 H 2.148263 1.070000 2.148263 2.732978 3.815302 9 H 2.148263 1.070000 2.148263 3.444314 4.569911 10 H 1.070000 2.272510 2.708485 2.613022 3.914739 11 H 2.613022 2.708485 2.272510 1.070000 2.105120 12 H 2.105120 3.490808 4.569911 4.940947 6.282950 13 H 2.732978 2.148263 1.070000 2.148263 3.003658 14 H 4.940947 4.569911 3.490808 2.105120 1.070000 15 H 4.912254 4.077158 2.691159 2.105120 1.070000 16 H 2.105120 2.691159 4.077158 4.912254 6.241363 6 7 8 9 10 6 C 0.000000 7 H 4.569911 0.000000 8 H 3.003658 2.468846 0.000000 9 H 2.640315 2.468846 1.747303 0.000000 10 H 2.105120 3.744306 2.790944 3.067328 0.000000 11 H 3.914739 3.067328 2.845902 3.744306 2.002156 12 H 1.070000 5.492083 3.959267 3.691218 2.425200 13 H 3.815302 1.747303 3.024610 2.468846 2.845902 14 H 6.282950 3.691219 4.558768 5.492084 4.383489 15 H 6.241363 2.432624 4.203141 4.739981 4.678067 16 H 1.070000 4.739981 3.096369 2.432623 3.052261 11 12 13 14 15 11 H 0.000000 12 H 4.383490 0.000000 13 H 2.790944 4.558767 0.000000 14 H 2.425200 6.794858 3.959266 0.000000 15 H 3.052261 6.957966 3.096369 1.853294 0.000000 16 H 4.678067 1.853294 4.203141 6.957967 6.703761 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 -1.473886 -0.449032 0.040322 2 6 0 -0.680316 0.808373 -0.360652 3 6 0 0.680316 0.808373 0.360652 4 6 0 1.473886 -0.449031 -0.040322 5 6 0 2.828403 -0.415471 -0.067256 6 6 0 -2.828403 -0.415471 0.067256 7 1 0 1.231693 1.682025 0.082053 8 1 0 -0.522938 0.808373 -1.419015 9 1 0 -1.231693 1.682025 -0.082053 10 1 0 -0.955802 -1.349181 0.297655 11 1 0 0.955802 -1.349181 -0.297655 12 1 0 -3.379779 -1.289122 0.345855 13 1 0 0.522938 0.808373 1.419015 14 1 0 3.379780 -1.289123 -0.345853 15 1 0 3.346487 0.484679 0.190075 16 1 0 -3.346487 0.484679 -0.190074 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514171 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012862962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722609. 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. SCF Done: E(RHF) = -231.677645834 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 5.310822 0.271423 -0.089054 -0.005609 0.000171 0.541371 2 C 0.271423 5.447862 0.246962 -0.089054 0.002651 -0.082277 3 C -0.089054 0.246962 5.447862 0.271423 -0.082277 0.002651 4 C -0.005609 -0.089054 0.271423 5.310822 0.541371 0.000171 5 C 0.000171 0.002651 -0.082277 0.541371 5.206050 -0.000001 6 C 0.541371 -0.082277 0.002651 0.000171 -0.000001 5.206050 7 H 0.003850 -0.039094 0.394714 -0.045519 -0.000418 -0.000049 8 H -0.047962 0.382174 -0.046047 -0.000425 0.000196 -0.001212 9 H -0.045519 0.394714 -0.039094 0.003850 -0.000049 -0.000418 10 H 0.397435 -0.031168 -0.003955 0.000052 0.000108 -0.038142 11 H 0.000052 -0.003955 -0.031168 0.397435 -0.038142 0.000108 12 H -0.051928 0.002596 -0.000076 0.000002 0.000000 0.394706 13 H -0.000425 -0.046047 0.382174 -0.047962 -0.001212 0.000196 14 H 0.000002 -0.000076 0.002596 -0.051928 0.394706 0.000000 15 H -0.000003 0.000017 -0.001381 -0.054292 0.400285 0.000000 16 H -0.054292 -0.001381 0.000017 -0.000003 0.000000 0.400285 7 8 9 10 11 12 1 C 0.003850 -0.047962 -0.045519 0.397435 0.000052 -0.051928 2 C -0.039094 0.382174 0.394714 -0.031168 -0.003955 0.002596 3 C 0.394714 -0.046047 -0.039094 -0.003955 -0.031168 -0.000076 4 C -0.045519 -0.000425 0.003850 0.000052 0.397435 0.000002 5 C -0.000418 0.000196 -0.000049 0.000108 -0.038142 0.000000 6 C -0.000049 -0.001212 -0.000418 -0.038142 0.000108 0.394706 7 H 0.480653 -0.001184 -0.001680 0.000028 0.001492 0.000000 8 H -0.001184 0.494434 -0.021360 0.001158 0.000596 -0.000061 9 H -0.001680 -0.021360 0.480653 0.001492 0.000028 0.000067 10 H 0.000028 0.001158 0.001492 0.441025 0.002286 -0.001078 11 H 0.001492 0.000596 0.000028 0.002286 0.441025 -0.000003 12 H 0.000000 -0.000061 0.000067 -0.001078 -0.000003 0.464413 13 H -0.021360 0.003395 -0.001184 0.000596 0.001158 -0.000003 14 H 0.000067 -0.000003 0.000000 -0.000003 -0.001078 0.000000 15 H 0.001521 0.000008 0.000000 0.000000 0.001924 0.000000 16 H 0.000000 0.000271 0.001521 0.001924 0.000000 -0.018839 13 14 15 16 1 C -0.000425 0.000002 -0.000003 -0.054292 2 C -0.046047 -0.000076 0.000017 -0.001381 3 C 0.382174 0.002596 -0.001381 0.000017 4 C -0.047962 -0.051928 -0.054292 -0.000003 5 C -0.001212 0.394706 0.400285 0.000000 6 C 0.000196 0.000000 0.000000 0.400285 7 H -0.021360 0.000067 0.001521 0.000000 8 H 0.003395 -0.000003 0.000008 0.000271 9 H -0.001184 0.000000 0.000000 0.001521 10 H 0.000596 -0.000003 0.000000 0.001924 11 H 0.001158 -0.001078 0.001924 0.000000 12 H -0.000003 0.000000 0.000000 -0.018839 13 H 0.494434 -0.000061 0.000271 0.000008 14 H -0.000061 0.464413 -0.018839 0.000000 15 H 0.000271 -0.018839 0.462818 0.000000 16 H 0.000008 0.000000 0.000000 0.462818 Mulliken charges: 1 1 C -0.230333 2 C -0.455347 3 C -0.455347 4 C -0.230333 5 C -0.423438 6 C -0.423438 7 H 0.226979 8 H 0.236024 9 H 0.226979 10 H 0.228242 11 H 0.228242 12 H 0.210204 13 H 0.236024 14 H 0.210204 15 H 0.207670 16 H 0.207670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002091 2 C 0.007656 3 C 0.007656 4 C -0.002091 5 C -0.005565 6 C -0.005565 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= -42.0442 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= -69.1754 XXXY= 0.0000 XXXZ= -3.0505 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012862962D+02 E-N=-9.682573677768D+02 KE= 2.311354237172D+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 0.030284586 -0.052099631 -0.015249510 2 6 -0.016183523 0.012996575 -0.021164542 3 6 -0.027336646 -0.011285797 0.002023848 4 6 0.012604359 0.050413607 0.034112665 5 6 0.001555033 -0.045844986 -0.029489913 6 6 -0.017643512 0.046477589 0.022413754 7 1 0.005111397 0.005883204 0.006209601 8 1 -0.003175955 -0.003957338 0.009701190 9 1 0.007627191 -0.006383969 -0.000607004 10 1 0.000386181 0.000237947 0.000506225 11 1 0.000617134 -0.000277379 -0.000064970 12 1 0.001705829 -0.004990524 -0.002264172 13 1 0.005261873 0.003875345 -0.008783775 14 1 -0.000189165 0.004930829 0.002931337 15 1 -0.001545135 0.004095795 0.003030534 16 1 0.000920354 -0.004071267 -0.003305266 ------------------------------------------------------------------- Cartesian Forces: Max 0.052099631 RMS 0.018254653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042989244 RMS 0.009867330 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=-2.10546387D-02 EMin= 2.36824051D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251293 RMS(Int)= 0.00456084 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 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R2 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R3 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R4 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R5 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R6 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R7 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R8 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R9 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R10 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R11 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R12 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R13 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 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 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A2 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A3 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A4 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A5 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A6 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A7 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A8 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A9 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A10 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A11 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A12 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A13 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A14 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A15 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A16 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A17 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A18 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A19 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A20 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A21 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 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 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D2 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D3 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D4 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D5 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D6 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D7 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D8 0.00000 -0.00021 0.00000 -0.00314 -0.00313 -0.00314 D9 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D10 3.14159 -0.00045 0.00000 -0.01059 -0.01060 3.13099 D11 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D12 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D13 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D14 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D15 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D16 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D17 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D18 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D19 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D20 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D21 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D22 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D23 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D24 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D25 1.57080 0.00289 0.00000 0.02422 0.02478 1.59558 D26 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D27 0.00000 -0.00021 0.00000 -0.00314 -0.00313 -0.00314 D28 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D29 3.14159 -0.00045 0.00000 -0.01060 -0.01060 3.13099 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.366573 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 -1.085296 -0.356463 -0.610268 2 6 0 -0.358199 0.171704 0.626314 3 6 0 -0.371481 1.724368 0.795291 4 6 0 -1.736801 2.334789 1.111601 5 6 0 -1.888323 3.411400 1.850607 6 6 0 -0.714223 -1.441704 -1.252712 7 1 0 0.271681 1.991490 1.624007 8 1 0 -0.776364 -0.273381 1.522667 9 1 0 0.667521 -0.161024 0.531595 10 1 0 -1.931715 0.188767 -0.971270 11 1 0 -2.608612 1.857104 0.716903 12 1 0 -1.247702 -1.785929 -2.117581 13 1 0 0.035904 2.169876 -0.105803 14 1 0 -2.861694 3.814859 2.052744 15 1 0 -1.040097 3.914358 2.273141 16 1 0 0.135136 -2.011397 -0.928626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528648 0.000000 3 C 2.610552 1.561889 0.000000 4 C 3.260694 2.610552 1.528648 0.000000 5 C 4.571383 3.786265 2.502115 1.314602 0.000000 6 C 1.314602 2.502115 3.786265 4.571383 5.878921 7 H 3.513723 2.168816 1.082488 2.101051 2.594824 8 H 2.156792 1.084624 2.164256 2.809619 3.862849 9 H 2.101051 1.082488 2.168816 3.513723 4.586321 10 H 1.069591 2.242436 2.813030 2.996957 4.283717 11 H 2.996957 2.813031 2.242436 1.069591 2.054248 12 H 2.083685 3.486044 4.644865 5.258055 6.570322 13 H 2.809619 2.164256 1.084624 2.156792 3.011904 14 H 5.258055 4.644865 3.486044 2.083685 1.072888 15 H 5.153251 4.145417 2.725279 2.080772 1.072842 16 H 2.080772 2.725279 4.145418 5.153251 6.420688 6 7 8 9 10 6 C 0.000000 7 H 4.586321 0.000000 8 H 3.011905 2.497661 0.000000 9 H 2.594824 2.446092 1.754894 0.000000 10 H 2.054248 3.852302 2.787138 3.022745 0.000000 11 H 4.283717 3.022745 2.923243 3.852302 2.468089 12 H 1.072888 5.529638 3.970058 3.650552 2.383553 13 H 3.862849 1.754894 3.046506 2.497661 2.923243 14 H 6.570322 3.650552 4.619880 5.529638 4.812283 15 H 6.420688 2.416518 4.262619 4.749492 5.020081 16 H 1.072842 4.749493 3.140122 2.416518 3.019009 11 12 13 14 15 11 H 0.000000 12 H 4.812283 0.000000 13 H 2.787138 4.619880 0.000000 14 H 2.383553 7.166966 3.970058 0.000000 15 H 3.019009 7.198250 3.140122 1.837577 0.000000 16 H 5.020081 1.837577 4.262620 7.198250 6.837182 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 -1.629971 -0.442640 0.035000 2 6 0 -0.694523 0.701025 -0.357088 3 6 0 0.694523 0.701025 0.357088 4 6 0 1.629971 -0.442640 -0.035000 5 6 0 2.938800 -0.322639 -0.062333 6 6 0 -2.938800 -0.322639 0.062333 7 1 0 1.218758 1.613196 0.102327 8 1 0 -0.527961 0.695133 -1.428830 9 1 0 -1.218758 1.613196 -0.102327 10 1 0 -1.195561 -1.381783 0.305779 11 1 0 1.195561 -1.381783 -0.305779 12 1 0 -3.567180 -1.146246 0.341434 13 1 0 0.527961 0.695132 1.428830 14 1 0 3.567180 -1.146246 -0.341434 15 1 0 3.413154 0.605221 0.192729 16 1 0 -3.413154 0.605220 -0.192729 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528782 1.4606258 1.3635787 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302392734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001714 0.000000 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722389. 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. SCF Done: E(RHF) = -231.685714801 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.003116694 0.005093088 0.005755992 2 6 -0.004553386 0.003978081 -0.003847027 3 6 -0.006160983 -0.003556876 -0.000865303 4 6 0.006001511 -0.005451555 -0.001745656 5 6 -0.000347333 -0.001447467 -0.000205144 6 6 -0.000289776 0.001472495 -0.000075038 7 1 0.005496002 -0.001691787 -0.001916616 8 1 -0.001045845 -0.000946426 0.000065710 9 1 0.002402962 0.001381277 0.005390684 10 1 -0.004263871 0.003904588 0.001507709 11 1 -0.002019498 -0.003657572 -0.004271234 12 1 0.001218553 -0.002044410 0.000057681 13 1 -0.000593903 0.001010880 -0.000786899 14 1 0.000997867 0.001957286 0.000917123 15 1 -0.000801955 0.002702216 0.002120615 16 1 0.000842963 -0.002703817 -0.002102597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160983 RMS 0.002992669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010827494 RMS 0.003501914 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 TightC=F 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=-3.06057268D-03 EMin= 2.35590866D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146970 RMS(Int)= 0.00244910 Iteration 2 RMS(Cart)= 0.00336229 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 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R2 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R3 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R4 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R5 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R6 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R7 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R8 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R9 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R10 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R11 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R12 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R13 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 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 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A2 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A3 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A4 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A5 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A6 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A7 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A8 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A9 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A10 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A11 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A12 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A13 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A14 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A15 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A16 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A17 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A18 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A19 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A20 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A21 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 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 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D2 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D3 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D4 -0.55016 -0.00103 0.00435 -0.10225 -0.09778 -0.64795 D5 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D6 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D7 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D8 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D9 -0.00857 -0.00019 0.00140 -0.00165 -0.00013 -0.00870 D10 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D11 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D12 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D13 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D14 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D15 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D16 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D17 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D18 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D19 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D20 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D21 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D22 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D23 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D24 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D25 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 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 -0.00165 -0.00013 -0.00870 D29 3.13099 -0.00002 0.00173 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 0.284558 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101033 -0.340037 -0.546151 2 6 0 -0.341892 0.175211 0.662368 3 6 0 -0.334187 1.718753 0.782812 4 6 0 -1.701287 2.317585 1.056183 5 6 0 -1.907309 3.359810 1.827051 6 6 0 -0.740957 -1.388317 -1.249265 7 1 0 0.331841 1.997776 1.593640 8 1 0 -0.772713 -0.241210 1.569988 9 1 0 0.685282 -0.170373 0.596233 10 1 0 -1.993796 0.192612 -0.820688 11 1 0 -2.539844 1.852996 0.569263 12 1 0 -1.319097 -1.731541 -2.085850 13 1 0 0.071080 2.136179 -0.136047 14 1 0 -2.890011 3.764392 1.977157 15 1 0 -1.102283 3.854712 2.339400 16 1 0 0.145941 -1.949730 -1.017484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517331 0.000000 3 C 2.567647 1.548253 0.000000 4 C 3.160812 2.567647 1.517331 0.000000 5 C 4.468896 3.734794 2.501643 1.312599 0.000000 6 C 1.312599 2.501643 3.734794 4.468896 5.776574 7 H 3.478103 2.154745 1.085767 2.127146 2.631238 8 H 2.143736 1.087560 2.157175 2.770140 3.784274 9 H 2.127146 1.085767 2.154745 3.478103 4.549575 10 H 1.075226 2.220033 2.766698 2.850213 4.129061 11 H 2.850213 2.766699 2.220033 1.075226 2.062188 12 H 2.086746 3.484729 4.593887 5.139442 6.448150 13 H 2.770140 2.157175 1.087560 2.143736 3.043855 14 H 5.139442 4.593887 3.484729 2.086746 1.073276 15 H 5.091397 4.114530 2.752319 2.090027 1.074940 16 H 2.090027 2.752319 4.114530 5.091397 6.363838 6 7 8 9 10 6 C 0.000000 7 H 4.549575 0.000000 8 H 3.043855 2.496729 0.000000 9 H 2.631238 2.412594 1.754699 0.000000 10 H 2.062188 3.807386 2.719297 3.052357 0.000000 11 H 4.129061 3.052357 2.917173 3.807386 2.233161 12 H 1.073276 5.492909 3.985571 3.694368 2.399629 13 H 3.784274 1.754699 3.045410 2.496729 2.917173 14 H 6.448150 3.694368 4.549020 5.492909 4.624797 15 H 6.363838 2.461927 4.180572 4.736595 4.918529 16 H 1.074940 4.736595 3.233880 2.461927 3.034277 11 12 13 14 15 11 H 0.000000 12 H 4.624797 0.000000 13 H 2.719297 4.549020 0.000000 14 H 2.399629 7.012922 3.985570 0.000000 15 H 3.034277 7.129942 3.233879 1.826294 0.000000 16 H 4.918529 1.826294 4.180572 7.129942 6.820431 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 -1.580384 -0.435116 -0.008410 2 6 0 -0.676714 0.727036 -0.375939 3 6 0 0.676714 0.727036 0.375939 4 6 0 1.580384 -0.435116 0.008410 5 6 0 2.887100 -0.350915 -0.082790 6 6 0 -2.887100 -0.350915 0.082790 7 1 0 1.197090 1.652499 0.148751 8 1 0 -0.479228 0.713069 -1.445327 9 1 0 -1.197090 1.652499 -0.148751 10 1 0 -1.103121 -1.381414 0.172844 11 1 0 1.103121 -1.381414 -0.172844 12 1 0 -3.491290 -1.204033 0.325823 13 1 0 0.479228 0.713068 1.445327 14 1 0 3.491290 -1.204033 -0.325823 15 1 0 3.409187 0.573851 0.083736 16 1 0 -3.409187 0.573851 -0.083736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639230 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725146751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000388 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722527. 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. SCF Done: E(RHF) = -231.688160914 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000279406 0.004583670 0.003920925 2 6 -0.000455152 -0.000514060 -0.000260386 3 6 -0.000464468 0.000550212 -0.000144073 4 6 0.002396396 -0.004666878 -0.002989861 5 6 -0.001031341 0.003185232 0.003329659 6 6 0.001546612 -0.003205494 -0.003103027 7 1 0.000618811 0.000641635 -0.001823596 8 1 -0.000297878 0.000380988 -0.000787611 9 1 -0.000967692 -0.000627922 0.001670154 10 1 -0.000500578 -0.000317482 0.000832305 11 1 0.000296325 0.000325506 -0.000922130 12 1 0.000395133 -0.000233237 -0.000288560 13 1 -0.000805497 -0.000337614 0.000302332 14 1 0.000069125 0.000214989 0.000492743 15 1 -0.000362559 0.000236242 0.000138508 16 1 -0.000157831 -0.000215785 -0.000367382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666878 RMS 0.001655994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421524 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 TightC=F 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=-1.80248791D-03 EMin= 1.83996729D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146356 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618757 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 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R2 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R3 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R4 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R5 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R6 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R7 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R8 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R9 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R10 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R11 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R12 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R13 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 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 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A2 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A3 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A4 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A5 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A6 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A7 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A8 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A9 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A10 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A11 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A12 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A13 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A14 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A15 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A16 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A17 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A18 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A19 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A20 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A21 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 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 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D2 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D3 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D4 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D5 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D6 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D7 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D8 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01618 D9 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D10 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D11 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D12 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D13 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D14 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D15 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D16 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D17 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D18 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D19 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D20 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D21 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D22 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D23 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D24 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83732 D25 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 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 0.272600 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127442 -0.379523 -0.506346 2 6 0 -0.408224 0.176665 0.700963 3 6 0 -0.350559 1.720550 0.707843 4 6 0 -1.687179 2.357555 1.010966 5 6 0 -1.870754 3.336041 1.875879 6 6 0 -0.678826 -1.368428 -1.254689 7 1 0 0.375541 2.037202 1.449386 8 1 0 -0.902363 -0.161677 1.608108 9 1 0 0.605942 -0.208397 0.724811 10 1 0 -2.070387 0.079314 -0.750234 11 1 0 -2.532125 1.969001 0.468517 12 1 0 -1.230078 -1.736501 -2.099110 13 1 0 0.006567 2.064279 -0.259562 14 1 0 -2.839477 3.763866 2.051795 15 1 0 -1.062934 3.750663 2.451803 16 1 0 0.262035 -1.851792 -1.061520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511362 0.000000 3 C 2.547177 1.544977 0.000000 4 C 3.179173 2.547177 1.511362 0.000000 5 C 4.475815 3.674381 2.507012 1.318790 0.000000 6 C 1.318790 2.507012 3.674381 4.475815 5.775220 7 H 3.453173 2.153142 1.085069 2.132991 2.629585 8 H 2.137529 1.086997 2.158181 2.705374 3.639164 9 H 2.132991 1.085069 2.153142 3.453173 4.474597 10 H 1.076642 2.208672 2.788809 2.905005 4.188387 11 H 2.905005 2.788809 2.208672 1.076642 2.070477 12 H 2.094952 3.489421 4.539135 5.161668 6.476240 13 H 2.705374 2.158181 1.086997 2.137529 3.114775 14 H 5.161668 4.539135 3.489421 2.094952 1.073501 15 H 5.080673 4.033304 2.769518 2.099152 1.075255 16 H 2.099152 2.769518 4.033305 5.080673 6.331722 6 7 8 9 10 6 C 0.000000 7 H 4.474598 0.000000 8 H 3.114775 2.548196 0.000000 9 H 2.629585 2.370825 1.748537 0.000000 10 H 2.070477 3.828082 2.642751 3.069409 0.000000 11 H 4.188387 3.069409 2.914546 3.828082 2.295533 12 H 1.073501 5.423161 4.041155 3.698730 2.413043 13 H 3.639164 1.748537 3.044541 2.548196 2.914546 14 H 6.476240 3.698730 4.399904 5.423161 4.692418 15 H 6.331722 2.451529 4.005497 4.630530 4.974615 16 H 1.075255 4.630530 3.367376 2.451529 3.044054 11 12 13 14 15 11 H 0.000000 12 H 4.692418 0.000000 13 H 2.642751 4.399904 0.000000 14 H 2.413043 7.076314 4.041155 0.000000 15 H 3.044054 7.130759 3.367376 1.821067 0.000000 16 H 4.974615 1.821067 4.005498 7.130759 6.744366 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 -1.587787 -0.442278 -0.075605 2 6 0 -0.641412 0.681394 -0.430498 3 6 0 0.641412 0.681394 0.430498 4 6 0 1.587787 -0.442278 0.075605 5 6 0 2.885559 -0.297412 -0.108808 6 6 0 -2.885559 -0.297412 0.108808 7 1 0 1.146896 1.632582 0.299718 8 1 0 -0.362596 0.606506 -1.478456 9 1 0 -1.146896 1.632582 -0.299718 10 1 0 -1.147472 -1.419495 0.026011 11 1 0 1.147472 -1.419495 -0.026011 12 1 0 -3.520664 -1.128194 0.351395 13 1 0 0.362596 0.606506 1.478456 14 1 0 3.520664 -1.128194 -0.351395 15 1 0 3.372036 0.658375 -0.031444 16 1 0 -3.372036 0.658375 0.031444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442752 1.5158500 1.4225591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058262651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002867 0.000000 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. 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. SCF Done: E(RHF) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.001338262 -0.002462847 -0.002060020 2 6 0.000976541 -0.003210750 0.000269735 3 6 0.001067662 0.003130393 0.000629329 4 6 -0.000452804 0.002428027 0.002449470 5 6 -0.000009570 -0.002519670 -0.000629189 6 6 -0.000303810 0.002531998 0.000491348 7 1 -0.000747146 0.001237774 -0.000131091 8 1 -0.000379524 0.001080656 -0.000104525 9 1 -0.000681261 -0.001181623 -0.000497141 10 1 -0.000063027 -0.001346498 0.000612906 11 1 0.000497293 0.001329430 -0.000421915 12 1 -0.000425390 0.000516868 0.000067638 13 1 -0.000403714 -0.001049865 -0.000239952 14 1 -0.000270790 -0.000489503 -0.000373824 15 1 0.000324429 -0.000459610 -0.000972619 16 1 -0.000467151 0.000465219 0.000909850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210750 RMS 0.001250307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875516 RMS 0.000934297 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 TightC=F 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=-1.41527575D-03 EMin= 9.22291766D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776468 RMS(Int)= 0.02584372 Iteration 2 RMS(Cart)= 0.03861252 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104134 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 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R2 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R3 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R4 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R5 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R6 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R7 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R8 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R9 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R10 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R11 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R12 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R13 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 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 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A2 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A3 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A4 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A5 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A6 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A7 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A8 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A9 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A10 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A11 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A12 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A13 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A14 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A15 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A16 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A17 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A18 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A19 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A20 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A21 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 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 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D2 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D3 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D4 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07330 D5 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D6 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D7 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D8 -0.01618 0.00035 0.00241 0.01061 0.01303 -0.00315 D9 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D10 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D11 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D12 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D13 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D14 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D15 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D16 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D17 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D18 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D19 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D20 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D21 -0.82062 -0.00020 -0.09632 -0.15633 -0.25269 -1.07331 D22 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D23 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D24 -1.83732 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D25 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 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 0.457016 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172905 -0.429685 -0.405284 2 6 0 -0.433900 0.177152 0.757201 3 6 0 -0.326490 1.720126 0.650898 4 6 0 -1.640114 2.407654 0.910609 5 6 0 -1.869199 3.262504 1.883301 6 6 0 -0.667476 -1.295398 -1.256436 7 1 0 0.417588 2.076609 1.356361 8 1 0 -0.943872 -0.073784 1.684471 9 1 0 0.563200 -0.247777 0.817531 10 1 0 -2.196501 -0.114733 -0.521584 11 1 0 -2.436007 2.164227 0.226674 12 1 0 -1.242906 -1.700926 -2.067370 13 1 0 0.029032 1.977134 -0.344301 14 1 0 -2.827095 3.728308 2.019859 15 1 0 -1.110503 3.542094 2.591964 16 1 0 0.346884 -1.644688 -1.185285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505241 0.000000 3 C 2.540398 1.550357 0.000000 4 C 3.162333 2.540398 1.505241 0.000000 5 C 4.399398 3.584352 2.505533 1.315058 0.000000 6 C 1.315058 2.505533 3.584352 4.399398 5.663616 7 H 3.451749 2.166093 1.085547 2.131297 2.629336 8 H 2.132181 1.087598 2.160451 2.690939 3.467936 9 H 2.131297 1.085547 2.166093 3.451749 4.401648 10 H 1.077251 2.197101 2.870255 2.953502 4.158885 11 H 2.953502 2.870255 2.197101 1.077251 2.066856 12 H 2.093678 3.487101 4.464571 5.089849 6.374612 13 H 2.690939 2.160451 1.087598 2.132181 3.196509 14 H 5.089849 4.464571 3.487101 2.093678 1.073865 15 H 4.976184 3.891912 2.775244 2.096281 1.075171 16 H 2.096281 2.775244 3.891912 4.976184 6.197401 6 7 8 9 10 6 C 0.000000 7 H 4.401648 0.000000 8 H 3.196509 2.566207 0.000000 9 H 2.629336 2.390463 1.747319 0.000000 10 H 2.066856 3.893857 2.537211 3.070322 0.000000 11 H 4.158885 3.070322 3.059467 3.893857 2.410583 12 H 1.073865 5.361804 4.100406 3.700853 2.411391 13 H 3.467936 1.747319 3.044458 2.566207 3.059467 14 H 6.374612 3.700853 4.256162 5.361804 4.650327 15 H 6.197401 2.451413 3.731740 4.506996 4.924018 16 H 1.075171 4.506997 3.517000 2.451413 3.041393 11 12 13 14 15 11 H 0.000000 12 H 4.650327 0.000000 13 H 2.537211 4.256163 0.000000 14 H 2.411391 6.977942 4.100406 0.000000 15 H 3.041393 7.015424 3.517001 1.818974 0.000000 16 H 4.924018 1.818974 3.731740 7.015424 6.579840 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 -1.569185 -0.442935 -0.194278 2 6 0 -0.607608 0.678983 -0.481367 3 6 0 0.607608 0.678983 0.481367 4 6 0 1.569185 -0.442935 0.194278 5 6 0 2.827459 -0.291892 -0.156877 6 6 0 -2.827460 -0.291892 0.156877 7 1 0 1.124298 1.630669 0.405626 8 1 0 -0.243314 0.594565 -1.502658 9 1 0 -1.124298 1.630669 -0.405626 10 1 0 -1.168089 -1.437423 -0.297148 11 1 0 1.168089 -1.437423 0.297149 12 1 0 -3.471811 -1.129970 0.345615 13 1 0 0.243314 0.594565 1.502658 14 1 0 3.471811 -1.129970 -0.345615 15 1 0 3.278664 0.677218 -0.271916 16 1 0 -3.278664 0.677218 0.271916 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742262 1.5611887 1.4744198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549624696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002216 0.000000 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. 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. SCF Done: E(RHF) = -231.690939091 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.004205802 0.000164087 -0.000477418 2 6 0.002344002 -0.002947101 0.003189077 3 6 0.004120455 0.002692975 -0.000345922 4 6 -0.003195531 0.000126873 -0.002777793 5 6 0.000137634 0.001543001 0.002804166 6 6 0.002055346 -0.001629215 -0.001839659 7 1 -0.001195212 -0.000404885 0.000742403 8 1 0.000170560 0.001234327 -0.000777580 9 1 -0.000232053 0.000460991 -0.001370133 10 1 0.000505071 -0.000668794 -0.000122711 11 1 0.000293923 0.000637382 0.000474121 12 1 -0.000582901 0.000923795 0.000299537 13 1 -0.000538690 -0.001219854 0.000615674 14 1 -0.000232970 -0.000891720 -0.000658371 15 1 0.000669202 -0.000538110 -0.000814098 16 1 -0.000113035 0.000516248 0.001058706 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205802 RMS 0.001584536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264487 RMS 0.000815189 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F 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=-1.17880410D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930952 RMS(Int)= 0.00492632 Iteration 2 RMS(Cart)= 0.00967415 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 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 (Linear) (Quad) (Total) R1 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R2 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R3 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R4 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R5 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R6 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R7 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R8 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R9 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R10 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R11 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R12 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R13 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 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 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A2 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A3 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A4 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A5 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A6 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A7 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A8 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A9 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A10 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A11 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A12 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A13 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A14 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A15 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A16 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A17 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A18 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A19 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A20 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A21 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 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 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D2 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D3 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D4 -1.07330 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D5 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D6 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D7 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D8 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D9 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D10 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D11 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D12 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D13 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D14 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D15 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D16 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D17 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D18 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D19 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D20 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D21 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D22 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D23 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D24 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D25 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 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 0.00260 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 0.352511 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209277 -0.455872 -0.317330 2 6 0 -0.419194 0.177285 0.799419 3 6 0 -0.285516 1.717805 0.633169 4 6 0 -1.598151 2.433622 0.825115 5 6 0 -1.894943 3.199694 1.852006 6 6 0 -0.703723 -1.230151 -1.252405 7 1 0 0.439570 2.089159 1.350349 8 1 0 -0.902669 -0.023777 1.751443 9 1 0 0.572757 -0.261567 0.837414 10 1 0 -2.261087 -0.226262 -0.335043 11 1 0 -2.334866 2.274320 0.056212 12 1 0 -1.308569 -1.641112 -2.038506 13 1 0 0.102797 1.922607 -0.360709 14 1 0 -2.854019 3.672134 1.950274 15 1 0 -1.192930 3.389557 2.643809 16 1 0 0.339555 -1.488623 -1.276606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507398 0.000000 3 C 2.545910 1.555221 0.000000 4 C 3.131386 2.545910 1.507398 0.000000 5 C 4.305731 3.524306 2.504359 1.315088 0.000000 6 C 1.315088 2.504359 3.524306 4.305731 5.538944 7 H 3.460785 2.167086 1.085358 2.132330 2.633419 8 H 2.135541 1.086518 2.159751 2.716723 3.374238 9 H 2.132330 1.085358 2.167086 3.460785 4.370271 10 H 1.076726 2.200551 2.935935 2.976648 4.080983 11 H 2.976648 2.935935 2.200551 1.076726 2.067541 12 H 2.092152 3.485882 4.412121 4.988752 6.238055 13 H 2.716723 2.159751 1.086518 2.135541 3.243149 14 H 4.988751 4.412121 3.485882 2.092152 1.073631 15 H 4.853446 3.784063 2.767820 2.094198 1.075092 16 H 2.094198 2.767820 3.784063 4.853446 6.063127 6 7 8 9 10 6 C 0.000000 7 H 4.370271 0.000000 8 H 3.243149 2.535149 0.000000 9 H 2.633419 2.409721 1.751820 0.000000 10 H 2.067541 3.936403 2.497944 3.067014 0.000000 11 H 4.080983 3.067014 3.194721 3.936403 2.532081 12 H 1.073631 5.334347 4.140561 3.703168 2.410576 13 H 3.374238 1.751820 3.043116 2.535149 3.194721 14 H 6.238054 3.703168 4.184143 5.334347 4.557602 15 H 6.063127 2.455429 3.539974 4.439754 4.805067 16 H 1.075092 4.439755 3.585802 2.455429 3.040301 11 12 13 14 15 11 H 0.000000 12 H 4.557602 0.000000 13 H 2.497944 4.184144 0.000000 14 H 2.410576 6.821244 4.140561 0.000000 15 H 3.040301 6.873506 3.585802 1.822103 0.000000 16 H 4.805067 1.822103 3.539974 6.873506 6.443198 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 -1.540299 -0.439793 -0.280842 2 6 0 -0.591088 0.709502 -0.505266 3 6 0 0.591088 0.709502 0.505266 4 6 0 1.540300 -0.439793 0.280842 5 6 0 2.762957 -0.325689 -0.189844 6 6 0 -2.762957 -0.325689 0.189844 7 1 0 1.129487 1.647993 0.419461 8 1 0 -0.182285 0.657488 -1.510600 9 1 0 -1.129487 1.647993 -0.419462 10 1 0 -1.155672 -1.417358 -0.516993 11 1 0 1.155672 -1.417358 0.516993 12 1 0 -3.392683 -1.180491 0.349351 13 1 0 0.182285 0.657489 1.510600 14 1 0 3.392683 -1.180491 -0.349352 15 1 0 3.191525 0.628245 -0.439167 16 1 0 -3.191525 0.628245 0.439167 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732300 1.6166173 1.5273459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119640097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000637 0.000000 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722779. 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. SCF Done: E(RHF) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.003085187 0.001850360 -0.000162418 2 6 0.001145969 -0.001359905 0.002384088 3 6 0.002616407 0.001212009 -0.000729351 4 6 -0.002319689 -0.001637898 -0.002214711 5 6 0.000143350 0.001076222 0.002249183 6 6 0.001681383 -0.001147970 -0.001446628 7 1 -0.000812999 -0.000502195 0.000452969 8 1 0.000424225 0.000507706 -0.000574681 9 1 -0.000181218 0.000541280 -0.000890239 10 1 0.000322434 -0.000289535 0.000052253 11 1 0.000274727 0.000266062 0.000210384 12 1 -0.000334057 0.000098927 0.000385938 13 1 -0.000170638 -0.000517675 0.000686210 14 1 0.000052542 -0.000087851 -0.000509760 15 1 0.000323347 -0.000174349 -0.000420996 16 1 -0.000080595 0.000164811 0.000527758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085187 RMS 0.001131225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520416 RMS 0.000545387 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6507D+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 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68206629D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098026 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 (Linear) (Quad) (Total) R1 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R2 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R3 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R4 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R5 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R6 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R7 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R8 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R9 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R10 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R11 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R12 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R13 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 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 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A2 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A3 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A4 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A5 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A6 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A7 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A8 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A9 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A10 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A11 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A12 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A13 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A14 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A15 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A16 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A17 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A18 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A19 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A20 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A21 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 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 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D2 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D3 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D4 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D5 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D6 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D7 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D8 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D9 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D10 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D11 1.20128 -0.00027 -0.02490 -0.03985 -0.06478 1.13650 D12 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D13 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D14 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D15 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D16 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D17 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D18 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D19 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D20 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D21 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D22 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D23 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D24 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D25 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D26 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D27 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D28 0.00260 -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 0.115303 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218594 -0.443471 -0.303446 2 6 0 -0.392640 0.174720 0.800099 3 6 0 -0.266958 1.718597 0.652330 4 6 0 -1.595023 2.421463 0.808509 5 6 0 -1.915809 3.185874 1.831226 6 6 0 -0.732167 -1.214393 -1.253311 7 1 0 0.424058 2.086089 1.403158 8 1 0 -0.841653 -0.039293 1.764445 9 1 0 0.601381 -0.259013 0.790372 10 1 0 -2.271064 -0.222717 -0.288399 11 1 0 -2.307486 2.270090 0.017222 12 1 0 -1.357012 -1.629484 -2.021086 13 1 0 0.154493 1.933693 -0.324139 14 1 0 -2.874595 3.663219 1.902498 15 1 0 -1.227498 3.375916 2.634485 16 1 0 0.310301 -1.472473 -1.295351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510685 0.000000 3 C 2.548264 1.556016 0.000000 4 C 3.096125 2.548264 1.510685 0.000000 5 C 4.267912 3.528500 2.502280 1.316502 0.000000 6 C 1.316502 2.502280 3.528500 4.267912 5.502520 7 H 3.465469 2.164257 1.084572 2.131378 2.620638 8 H 2.140471 1.085070 2.158066 2.745305 3.399996 9 H 2.131378 1.084572 2.164257 3.465469 4.391681 10 H 1.075478 2.207093 2.944505 2.941416 4.029579 11 H 2.941416 2.944505 2.207093 1.075478 2.069464 12 H 2.091908 3.484860 4.420974 4.947063 6.191949 13 H 2.745305 2.158066 1.085070 2.140471 3.240324 14 H 4.947063 4.420974 3.484860 2.091908 1.073411 15 H 4.818633 3.782805 2.756498 2.092903 1.074761 16 H 2.092903 2.756498 3.782805 4.818633 6.035830 6 7 8 9 10 6 C 0.000000 7 H 4.391681 0.000000 8 H 3.240324 2.499960 0.000000 9 H 2.620638 2.430319 1.754834 0.000000 10 H 2.069464 3.931365 2.508193 3.068551 0.000000 11 H 4.029579 3.068551 3.245721 3.931365 2.511736 12 H 1.073411 5.357531 4.138182 3.690230 2.411782 13 H 3.399996 1.754834 3.040915 2.499960 3.245721 14 H 6.191949 3.690230 4.226170 5.357531 4.501642 15 H 6.035830 2.430526 3.545348 4.467466 4.752098 16 H 1.074761 4.467466 3.569784 2.430526 3.039620 11 12 13 14 15 11 H 0.000000 12 H 4.501642 0.000000 13 H 2.508193 4.226170 0.000000 14 H 2.411782 6.760938 4.138182 0.000000 15 H 3.039620 6.837042 3.569784 1.825179 0.000000 16 H 4.752098 1.825179 3.545348 6.837042 6.427698 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 -1.521495 -0.441941 -0.285570 2 6 0 -0.598757 0.735393 -0.496776 3 6 0 0.598757 0.735393 0.496776 4 6 0 1.521495 -0.441941 0.285570 5 6 0 2.744459 -0.351406 -0.193323 6 6 0 -2.744459 -0.351406 0.193323 7 1 0 1.157373 1.656394 0.370272 8 1 0 -0.202729 0.720328 -1.506881 9 1 0 -1.157373 1.656394 -0.370272 10 1 0 -1.127902 -1.406611 -0.552307 11 1 0 1.127902 -1.406611 0.552307 12 1 0 -3.364273 -1.216981 0.330515 13 1 0 0.202729 0.720328 1.506881 14 1 0 3.364273 -1.216981 -0.330515 15 1 0 3.181215 0.594596 -0.456832 16 1 0 -3.181215 0.594596 0.456832 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579487 1.6388303 1.5389169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394560250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000589 0.000000 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722779. 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. SCF Done: E(RHF) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000135392 -0.000519476 0.000751203 2 6 0.000021887 0.000506105 -0.000677263 3 6 -0.000517093 -0.000486646 0.000459470 4 6 0.000678354 0.000487502 -0.000393317 5 6 0.000313078 0.000347431 -0.000441391 6 6 -0.000136855 -0.000354353 0.000518891 7 1 0.000088145 -0.000037537 -0.000006433 8 1 -0.000159260 -0.000209233 -0.000051643 9 1 0.000057115 0.000031826 0.000070321 10 1 -0.000095160 0.000455746 -0.000033045 11 1 -0.000118418 -0.000447354 -0.000060886 12 1 0.000131120 0.000208764 -0.000223130 13 1 -0.000131539 0.000220666 -0.000076253 14 1 -0.000089653 -0.000210398 0.000241372 15 1 -0.000208545 -0.000212965 0.000214525 16 1 0.000031434 0.000219925 -0.000292420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751203 RMS 0.000324402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567436 RMS 0.000201531 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F 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=-1.07285951D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002888 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 (Linear) (Quad) (Total) R1 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R2 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R3 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R4 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R5 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R6 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R7 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R8 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R9 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R10 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R11 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R12 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R13 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 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 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A2 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A3 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A4 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A5 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A6 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A7 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A8 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A9 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A10 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A11 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A12 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A13 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A14 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A15 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A16 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A17 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A18 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A19 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A20 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A21 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 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 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D2 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D3 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D4 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20689 D5 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D6 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D7 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D8 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D9 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D10 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D11 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D12 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D13 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D14 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D15 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D16 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D17 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D18 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D19 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D20 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D21 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D22 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D23 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D24 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D25 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 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 0.051003 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221901 -0.441142 -0.288506 2 6 0 -0.381469 0.174413 0.804441 3 6 0 -0.256216 1.718042 0.657625 4 6 0 -1.586407 2.418926 0.795904 5 6 0 -1.924004 3.178190 1.816850 6 6 0 -0.747764 -1.205773 -1.249400 7 1 0 0.425314 2.086888 1.416505 8 1 0 -0.819843 -0.041330 1.773346 9 1 0 0.612000 -0.260279 0.782248 10 1 0 -2.272939 -0.214604 -0.261410 11 1 0 -2.289416 2.261341 -0.002645 12 1 0 -1.380990 -1.611287 -2.015473 13 1 0 0.175872 1.934032 -0.314044 14 1 0 -2.887814 3.646484 1.880526 15 1 0 -1.249684 3.363702 2.632906 16 1 0 0.294997 -1.458786 -1.310262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509890 0.000000 3 C 2.547506 1.555646 0.000000 4 C 3.080390 2.547506 1.509890 0.000000 5 C 4.245590 3.525203 2.501470 1.316352 0.000000 6 C 1.316352 2.501470 3.525203 4.245590 5.477642 7 H 3.465735 2.164044 1.084634 2.131295 2.621166 8 H 2.138395 1.085123 2.158217 2.756062 3.403876 9 H 2.131295 1.084634 2.164044 3.465735 4.395996 10 H 1.075516 2.205682 2.940564 2.919712 3.993991 11 H 2.919712 2.940564 2.205682 1.075516 2.069952 12 H 2.092120 3.484205 4.415315 4.918197 6.157975 13 H 2.756062 2.158217 1.085123 2.138395 3.240080 14 H 4.918197 4.415315 3.484205 2.092120 1.073445 15 H 4.797110 3.777386 2.756250 2.092979 1.074742 16 H 2.092979 2.756250 3.777386 4.797110 6.017004 6 7 8 9 10 6 C 0.000000 7 H 4.395996 0.000000 8 H 3.240080 2.491398 0.000000 9 H 2.621166 2.438509 1.755103 0.000000 10 H 2.069952 3.923371 2.506341 3.068254 0.000000 11 H 3.993991 3.068254 3.258233 3.923371 2.489484 12 H 1.073445 5.358891 4.139421 3.691135 2.413097 13 H 3.403876 1.755103 3.041496 2.491398 3.258233 14 H 6.157975 3.691135 4.229417 5.358891 4.458022 15 H 6.017004 2.432181 3.538058 4.474823 4.714699 16 H 1.074742 4.474824 3.572210 2.432181 3.040128 11 12 13 14 15 11 H 0.000000 12 H 4.458022 0.000000 13 H 2.506341 4.229417 0.000000 14 H 2.413097 6.715169 4.139421 0.000000 15 H 3.040128 6.809934 3.572210 1.824695 0.000000 16 H 4.714699 1.824695 3.538058 6.809934 6.418022 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 -1.511839 -0.439448 -0.294183 2 6 0 -0.599815 0.746963 -0.495208 3 6 0 0.599815 0.746963 0.495208 4 6 0 1.511839 -0.439447 0.294184 5 6 0 2.731920 -0.364818 -0.194300 6 6 0 -2.731920 -0.364818 0.194299 7 1 0 1.165227 1.662477 0.358926 8 1 0 -0.206741 0.743527 -1.506630 9 1 0 -1.165227 1.662477 -0.358926 10 1 0 -1.108018 -1.398167 -0.567167 11 1 0 1.108018 -1.398167 0.567167 12 1 0 -3.340983 -1.237719 0.333478 13 1 0 0.206741 0.743527 1.506630 14 1 0 3.340983 -1.237719 -0.333478 15 1 0 3.173546 0.573697 -0.475771 16 1 0 -3.173546 0.573697 0.475771 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875996 1.6529634 1.5487099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291517061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000176484 0.000163197 -0.000078928 2 6 -0.000015173 0.000176131 -0.000120543 3 6 -0.000110540 -0.000171187 0.000065252 4 6 0.000050053 -0.000172108 0.000178566 5 6 -0.000184615 -0.000161161 0.000166540 6 6 0.000008824 0.000168070 -0.000243853 7 1 0.000110702 -0.000058736 -0.000101481 8 1 -0.000062921 -0.000036897 0.000063304 9 1 0.000003741 0.000054238 0.000151814 10 1 -0.000113619 -0.000124940 0.000162808 11 1 0.000051523 0.000127383 -0.000190121 12 1 0.000005553 -0.000088221 0.000054929 13 1 0.000006638 0.000039109 -0.000088058 14 1 0.000049979 0.000086039 -0.000030506 15 1 0.000035683 0.000125934 -0.000038128 16 1 -0.000012313 -0.000126851 0.000048405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243853 RMS 0.000114993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178961 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 Swapping 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 TightC=F 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=-1.58663194D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19208 0.02238 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535254 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 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 (Linear) (Quad) (Total) R1 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R2 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R3 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R4 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R5 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R6 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R7 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R8 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R9 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R10 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R11 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R12 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R13 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 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 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A2 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A3 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A4 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A5 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A6 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A7 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A8 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A9 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A10 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A11 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A12 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A13 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A14 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A15 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A16 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A17 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A18 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A19 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A20 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A21 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 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 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D2 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D3 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D4 -1.20689 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D5 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D6 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D7 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D8 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D9 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D10 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D11 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D12 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D13 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D14 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D15 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D16 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D17 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D18 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D19 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D20 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D21 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D22 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D23 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D24 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D25 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 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 0.048130 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.104004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224748 -0.444605 -0.278075 2 6 0 -0.381101 0.174904 0.809876 3 6 0 -0.252000 1.717370 0.654207 4 6 0 -1.580419 2.422265 0.786854 5 6 0 -1.927357 3.168894 1.814120 6 6 0 -0.751421 -1.196203 -1.249753 7 1 0 0.430491 2.088150 1.411262 8 1 0 -0.819011 -0.034135 1.780526 9 1 0 0.611545 -0.261726 0.789568 10 1 0 -2.278743 -0.234038 -0.235941 11 1 0 -2.273299 2.280370 -0.023578 12 1 0 -1.388017 -1.606182 -2.010626 13 1 0 0.181244 1.926593 -0.318496 14 1 0 -2.889316 3.641715 1.871928 15 1 0 -1.261687 3.341865 2.640008 16 1 0 0.293575 -1.436421 -1.323268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509692 0.000000 3 C 2.547455 1.555668 0.000000 4 C 3.078883 2.547455 1.509692 0.000000 5 C 4.234184 3.516162 2.501828 1.316471 0.000000 6 C 1.316471 2.501828 3.516162 4.234184 5.461155 7 H 3.465332 2.163528 1.084621 2.131966 2.624833 8 H 2.137977 1.085184 2.158209 2.756996 3.389537 9 H 2.131966 1.084621 2.163528 3.465332 4.389178 10 H 1.075647 2.204997 2.950940 2.930821 3.988254 11 H 2.930821 2.950940 2.204997 1.075647 2.070335 12 H 2.092284 3.484448 4.408840 4.908289 6.141736 13 H 2.756996 2.158209 1.085184 2.137977 3.246160 14 H 4.908289 4.408840 3.484448 2.092284 1.073437 15 H 4.780578 3.762241 2.757147 2.093188 1.074768 16 H 2.093188 2.757147 3.762241 4.780578 5.998722 6 7 8 9 10 6 C 0.000000 7 H 4.389178 0.000000 8 H 3.246160 2.490322 0.000000 9 H 2.624833 2.437458 1.755074 0.000000 10 H 2.070335 3.930112 2.497381 3.066952 0.000000 11 H 3.988254 3.066952 3.275161 3.930112 2.523366 12 H 1.073437 5.353913 4.143420 3.694170 2.413645 13 H 3.389537 1.755074 3.041522 2.490322 3.275161 14 H 6.141736 3.694170 4.219762 5.353913 4.453916 15 H 5.998722 2.438255 3.511702 4.463071 4.700273 16 H 1.074768 4.463071 3.582986 2.438255 3.040530 11 12 13 14 15 11 H 0.000000 12 H 4.453916 0.000000 13 H 2.497381 4.219762 0.000000 14 H 2.413645 6.698399 4.143420 0.000000 15 H 3.040530 6.791725 3.582986 1.824564 0.000000 16 H 4.700273 1.824564 3.511702 6.791725 6.399876 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 -1.509003 -0.437816 -0.304615 2 6 0 -0.596851 0.749384 -0.498793 3 6 0 0.596851 0.749384 0.498793 4 6 0 1.509003 -0.437816 0.304615 5 6 0 2.723304 -0.368734 -0.199167 6 6 0 -2.723304 -0.368734 0.199167 7 1 0 1.162745 1.664973 0.365137 8 1 0 -0.197616 0.746833 -1.507867 9 1 0 -1.162745 1.664973 -0.365137 10 1 0 -1.110505 -1.392615 -0.598851 11 1 0 1.110505 -1.392615 0.598851 12 1 0 -3.332810 -1.242466 0.330932 13 1 0 0.197616 0.746833 1.507867 14 1 0 3.332810 -1.242466 -0.330932 15 1 0 3.160932 0.566274 -0.498110 16 1 0 -3.160932 0.566274 0.498110 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830077 1.6599392 1.5562115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022278251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000057173 -0.000072878 -0.000095372 2 6 0.000107218 0.000171125 -0.000006526 3 6 0.000056166 -0.000177548 0.000078384 4 6 -0.000103924 0.000079212 0.000024519 5 6 0.000011006 -0.000025553 -0.000059661 6 6 -0.000034821 0.000026490 0.000049187 7 1 0.000044023 -0.000009453 -0.000029849 8 1 0.000007506 -0.000012930 -0.000008457 9 1 0.000008306 0.000007396 0.000052864 10 1 -0.000023955 0.000073737 -0.000031057 11 1 -0.000043850 -0.000071072 0.000001235 12 1 -0.000003081 0.000000187 0.000009847 13 1 -0.000000318 0.000012647 0.000011618 14 1 0.000005160 -0.000000269 -0.000008932 15 1 0.000009963 -0.000007340 0.000014371 16 1 0.000017774 0.000006249 -0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177548 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202662 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 Swapping 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 TightC=F 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=-4.49505551D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771713 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 (Linear) (Quad) (Total) R1 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R2 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R3 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R4 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R5 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R6 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R7 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R8 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R9 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R10 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R11 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R12 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R13 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 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 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A2 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A3 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A4 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A5 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A6 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A7 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A8 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A9 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A10 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A11 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A12 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A13 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A14 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A15 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A16 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A17 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A18 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A19 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A20 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A21 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 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 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D2 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D3 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D4 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D5 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D6 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D7 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D8 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D9 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D10 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D11 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D12 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D13 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D14 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D15 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D16 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D17 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D18 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D19 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D20 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D21 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D22 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D23 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D24 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D25 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 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 0.024739 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223014 -0.443079 -0.283745 2 6 0 -0.382129 0.174914 0.807439 3 6 0 -0.254486 1.717499 0.655097 4 6 0 -1.583525 2.420794 0.791921 5 6 0 -1.925382 3.173095 1.816674 6 6 0 -0.748486 -1.200596 -1.250148 7 1 0 0.429550 2.087509 1.411127 8 1 0 -0.822244 -0.036500 1.776603 9 1 0 0.610854 -0.261021 0.788984 10 1 0 -2.275910 -0.225595 -0.249032 11 1 0 -2.281583 2.272141 -0.012885 12 1 0 -1.383079 -1.609273 -2.013384 13 1 0 0.176334 1.929278 -0.318154 14 1 0 -2.887816 3.644552 1.877517 15 1 0 -1.254806 3.352488 2.637218 16 1 0 0.295458 -1.447388 -1.316623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509864 0.000000 3 C 2.547070 1.555335 0.000000 4 C 3.080389 2.547070 1.509864 0.000000 5 C 4.240495 3.519839 2.501981 1.316412 0.000000 6 C 1.316412 2.501981 3.519839 4.240495 5.469885 7 H 3.465175 2.163627 1.084617 2.132361 2.624627 8 H 2.137980 1.085207 2.157923 2.754530 3.394114 9 H 2.132361 1.084617 2.163627 3.465175 4.391103 10 H 1.075684 2.205209 2.946051 2.926834 3.992631 11 H 2.926834 2.946051 2.205209 1.075684 2.070237 12 H 2.092194 3.484576 4.411567 4.914402 6.150973 13 H 2.754530 2.157923 1.085207 2.137980 3.243729 14 H 4.914402 4.411567 3.484576 2.092194 1.073431 15 H 4.789506 3.769168 2.757287 2.093139 1.074777 16 H 2.093139 2.757287 3.769168 4.789506 6.008206 6 7 8 9 10 6 C 0.000000 7 H 4.391103 0.000000 8 H 3.243729 2.492383 0.000000 9 H 2.624627 2.436294 1.754870 0.000000 10 H 2.070237 3.927607 2.500420 3.067921 0.000000 11 H 3.992631 3.067921 3.265235 3.927607 2.508881 12 H 1.073431 5.355287 4.141515 3.694160 2.413431 13 H 3.394114 1.754870 3.041290 2.492383 3.265235 14 H 6.150973 3.694160 4.222193 5.355287 4.458103 15 H 6.008206 2.437319 3.523209 4.467002 4.709116 16 H 1.074777 4.467002 3.578814 2.437319 3.040471 11 12 13 14 15 11 H 0.000000 12 H 4.458103 0.000000 13 H 2.500420 4.222193 0.000000 14 H 2.413431 6.708652 4.141515 0.000000 15 H 3.040471 6.801736 3.578814 1.824601 0.000000 16 H 4.709116 1.824601 3.523209 6.801736 6.408977 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 0.262877 -1.517595 0.438568 2 6 0 0.482956 -0.609525 -0.747460 3 6 0 -0.482956 0.609525 -0.747460 4 6 0 -0.262877 1.517595 0.438568 5 6 0 0.262877 2.722280 0.366054 6 6 0 -0.262877 -2.722280 0.366054 7 1 0 -0.336848 1.170648 -1.664078 8 1 0 1.502106 -0.236724 -0.742379 9 1 0 0.336848 -1.170648 -1.664078 10 1 0 0.556758 -1.124118 1.395598 11 1 0 -0.556758 1.124118 1.395598 12 1 0 -0.412311 -3.328889 1.238950 13 1 0 -1.502106 0.236724 -0.742379 14 1 0 0.412311 3.328889 1.238950 15 1 0 0.562883 3.154665 -0.571062 16 1 0 -0.562883 -3.154665 -0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403579 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644067414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.506000 0.506000 0.493927 -0.493927 Ang= 119.20 deg. Initial guess 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000019078 0.000032122 -0.000035933 2 6 -0.000031739 0.000031301 0.000031299 3 6 -0.000000402 -0.000030037 -0.000045435 4 6 -0.000015711 -0.000032254 0.000037413 5 6 0.000016868 0.000032299 -0.000011870 6 6 0.000000501 -0.000032982 0.000019509 7 1 -0.000012538 0.000006068 0.000004347 8 1 0.000001453 -0.000014328 0.000012650 9 1 -0.000005646 -0.000005353 -0.000012344 10 1 0.000003111 -0.000003973 0.000020793 11 1 0.000017663 0.000003156 -0.000011656 12 1 0.000001303 0.000003620 -0.000003782 13 1 0.000011234 0.000013829 -0.000007070 14 1 -0.000002144 -0.000003587 0.000003412 15 1 -0.000005484 -0.000008998 0.000007546 16 1 0.000002452 0.000009117 -0.000008880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045435 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017611 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 Swapping 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 TightC=F 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 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 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86427187D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041328 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.46D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R2 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R3 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R4 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R5 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R6 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R7 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R8 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R9 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R10 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R11 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R12 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R13 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 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 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A2 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A3 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A4 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A5 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A6 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A7 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A8 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A9 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A10 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A11 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A12 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A13 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A14 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A15 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A16 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A17 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A18 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A19 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A20 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A21 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 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 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D2 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D3 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D4 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D5 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D6 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D7 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D8 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D9 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D10 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D11 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D12 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D13 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D14 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D15 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D16 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D17 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D18 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D19 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D20 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D21 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D22 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D23 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D24 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D25 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 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 0.001353 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0757 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5553 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0846 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5099 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0846 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0852 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3164 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0757 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0748 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.4248 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.0435 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.5293 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.3874 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.8658 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.4551 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.2989 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.7737 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.9502 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3874 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.7737 -DE/DX = 0.0 ! ! A12 A(2,3,13) 108.2989 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.4551 -DE/DX = 0.0 ! ! A14 A(4,3,13) 109.8658 -DE/DX = 0.0 ! ! A15 A(7,3,13) 107.9502 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.4248 -DE/DX = 0.0 ! ! A17 A(3,4,11) 116.0435 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.5293 -DE/DX = 0.0 ! ! A19 A(4,5,14) 121.8674 -DE/DX = 0.0 ! ! A20 A(4,5,15) 121.8481 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.2841 -DE/DX = 0.0 ! ! A22 A(1,6,12) 121.8674 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.8481 -DE/DX = 0.0 ! ! A24 A(12,6,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 109.4464 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -129.8974 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -11.5273 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -69.9908 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 50.6654 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 169.0355 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) -179.2055 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 1.036 -DE/DX = 0.0 ! ! D9 D(10,1,6,12) 0.2134 -DE/DX = 0.0 ! ! D10 D(10,1,6,16) -179.5451 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 63.6743 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -174.9616 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -57.8803 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -57.8803 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 63.4838 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -179.4349 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -174.9616 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -53.5975 -DE/DX = 0.0 ! ! D19 D(9,2,3,13) 63.4838 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 109.4464 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -69.9908 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -11.5273 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 169.0355 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) -129.8974 -DE/DX = 0.0 ! ! D25 D(13,3,4,11) 50.6654 -DE/DX = 0.0 ! ! D26 D(3,4,5,14) -179.2055 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) 1.036 -DE/DX = 0.0 ! ! D28 D(11,4,5,14) 0.2134 -DE/DX = 0.0 ! ! D29 D(11,4,5,15) -179.5451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223014 -0.443079 -0.283745 2 6 0 -0.382129 0.174914 0.807439 3 6 0 -0.254486 1.717499 0.655097 4 6 0 -1.583525 2.420794 0.791921 5 6 0 -1.925382 3.173095 1.816674 6 6 0 -0.748486 -1.200596 -1.250148 7 1 0 0.429550 2.087509 1.411127 8 1 0 -0.822244 -0.036500 1.776603 9 1 0 0.610854 -0.261021 0.788984 10 1 0 -2.275910 -0.225595 -0.249032 11 1 0 -2.281583 2.272141 -0.012885 12 1 0 -1.383079 -1.609273 -2.013384 13 1 0 0.176334 1.929278 -0.318154 14 1 0 -2.887816 3.644552 1.877517 15 1 0 -1.254806 3.352488 2.637218 16 1 0 0.295458 -1.447388 -1.316623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509864 0.000000 3 C 2.547070 1.555335 0.000000 4 C 3.080389 2.547070 1.509864 0.000000 5 C 4.240495 3.519839 2.501981 1.316412 0.000000 6 C 1.316412 2.501981 3.519839 4.240495 5.469885 7 H 3.465175 2.163627 1.084617 2.132361 2.624627 8 H 2.137980 1.085207 2.157923 2.754530 3.394114 9 H 2.132361 1.084617 2.163627 3.465175 4.391103 10 H 1.075684 2.205209 2.946051 2.926834 3.992631 11 H 2.926834 2.946051 2.205209 1.075684 2.070237 12 H 2.092194 3.484576 4.411567 4.914402 6.150973 13 H 2.754530 2.157923 1.085207 2.137980 3.243729 14 H 4.914402 4.411567 3.484576 2.092194 1.073431 15 H 4.789506 3.769168 2.757287 2.093139 1.074777 16 H 2.093139 2.757287 3.769168 4.789506 6.008206 6 7 8 9 10 6 C 0.000000 7 H 4.391103 0.000000 8 H 3.243729 2.492383 0.000000 9 H 2.624627 2.436294 1.754870 0.000000 10 H 2.070237 3.927607 2.500420 3.067921 0.000000 11 H 3.992631 3.067921 3.265235 3.927607 2.508881 12 H 1.073431 5.355287 4.141515 3.694160 2.413431 13 H 3.394114 1.754870 3.041290 2.492383 3.265235 14 H 6.150973 3.694160 4.222193 5.355287 4.458103 15 H 6.008206 2.437319 3.523209 4.467002 4.709116 16 H 1.074777 4.467002 3.578814 2.437319 3.040471 11 12 13 14 15 11 H 0.000000 12 H 4.458103 0.000000 13 H 2.500420 4.222193 0.000000 14 H 2.413431 6.708652 4.141515 0.000000 15 H 3.040471 6.801736 3.578814 1.824601 0.000000 16 H 4.709116 1.824601 3.523209 6.801736 6.408977 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 -1.412979 0.438568 2 6 0 0.612935 -0.478621 -0.747460 3 6 0 -0.612935 0.478621 -0.747460 4 6 0 -0.612935 1.412979 0.438568 5 6 0 -0.385724 2.707606 0.366054 6 6 0 0.385724 -2.707606 0.366054 7 1 0 -0.603104 1.058370 -1.664078 8 1 0 1.515602 0.123742 -0.742379 9 1 0 0.603104 -1.058370 -1.664078 10 1 0 0.805868 -0.961352 1.395598 11 1 0 -0.805868 0.961352 1.395598 12 1 0 0.383374 -3.332346 1.238950 13 1 0 -1.515602 -0.123742 -0.742379 14 1 0 -0.383374 3.332346 1.238950 15 1 0 -0.196002 3.198489 -0.571062 16 1 0 0.196002 -3.198489 -0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403579 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 5.292893 0.269589 -0.089710 0.000248 0.000114 0.541304 2 C 0.269589 5.452898 0.249710 -0.089710 0.000612 -0.081029 3 C -0.089710 0.249710 5.452898 0.269589 -0.081029 0.000612 4 C 0.000248 -0.089710 0.269589 5.292893 0.541304 0.000114 5 C 0.000114 0.000612 -0.081029 0.541304 5.196566 0.000000 6 C 0.541304 -0.081029 0.000612 0.000114 0.000000 5.196566 7 H 0.003775 -0.039380 0.391622 -0.050720 0.001131 -0.000035 8 H -0.046037 0.382209 -0.048045 -0.000136 0.001360 0.001476 9 H -0.050720 0.391622 -0.039380 0.003775 -0.000035 0.001131 10 H 0.398319 -0.038307 -0.000602 0.001725 0.000110 -0.041790 11 H 0.001725 -0.000602 -0.038307 0.398319 -0.041790 0.000110 12 H -0.051311 0.002588 -0.000067 0.000002 0.000000 0.396487 13 H -0.000136 -0.048045 0.382209 -0.046037 0.001476 0.001360 14 H 0.000002 -0.000067 0.002588 -0.051311 0.396487 0.000000 15 H 0.000000 0.000052 -0.001877 -0.054866 0.399740 0.000000 16 H -0.054866 -0.001877 0.000052 0.000000 0.000000 0.399740 7 8 9 10 11 12 1 C 0.003775 -0.046037 -0.050720 0.398319 0.001725 -0.051311 2 C -0.039380 0.382209 0.391622 -0.038307 -0.000602 0.002588 3 C 0.391622 -0.048045 -0.039380 -0.000602 -0.038307 -0.000067 4 C -0.050720 -0.000136 0.003775 0.001725 0.398319 0.000002 5 C 0.001131 0.001360 -0.000035 0.000110 -0.041790 0.000000 6 C -0.000035 0.001476 0.001131 -0.041790 0.000110 0.396487 7 H 0.496368 -0.000589 -0.002240 -0.000032 0.002158 0.000001 8 H -0.000589 0.503058 -0.022052 -0.000701 0.000242 -0.000060 9 H -0.002240 -0.022052 0.496368 0.002158 -0.000032 0.000060 10 H -0.000032 -0.000701 0.002158 0.454064 0.000279 -0.001997 11 H 0.002158 0.000242 -0.000032 0.000279 0.454064 -0.000002 12 H 0.000001 -0.000060 0.000060 -0.001997 -0.000002 0.466163 13 H -0.022052 0.003404 -0.000589 0.000242 -0.000701 -0.000012 14 H 0.000060 -0.000012 0.000001 -0.000002 -0.001997 0.000000 15 H 0.002309 0.000085 -0.000002 0.000000 0.002280 0.000000 16 H -0.000002 0.000056 0.002309 0.002280 0.000000 -0.021691 13 14 15 16 1 C -0.000136 0.000002 0.000000 -0.054866 2 C -0.048045 -0.000067 0.000052 -0.001877 3 C 0.382209 0.002588 -0.001877 0.000052 4 C -0.046037 -0.051311 -0.054866 0.000000 5 C 0.001476 0.396487 0.399740 0.000000 6 C 0.001360 0.000000 0.000000 0.399740 7 H -0.022052 0.000060 0.002309 -0.000002 8 H 0.003404 -0.000012 0.000085 0.000056 9 H -0.000589 0.000001 -0.000002 0.002309 10 H 0.000242 -0.000002 0.000000 0.002280 11 H -0.000701 -0.001997 0.002280 0.000000 12 H -0.000012 0.000000 0.000000 -0.021691 13 H 0.503058 -0.000060 0.000056 0.000085 14 H -0.000060 0.466163 -0.021691 0.000000 15 H 0.000056 -0.021691 0.469885 0.000000 16 H 0.000085 0.000000 0.000000 0.469885 Mulliken charges: 1 1 C -0.215188 2 C -0.450262 3 C -0.450262 4 C -0.215188 5 C -0.416044 6 C -0.416044 7 H 0.217626 8 H 0.225743 9 H 0.217626 10 H 0.224255 11 H 0.224255 12 H 0.209840 13 H 0.225743 14 H 0.209840 15 H 0.204029 16 H 0.204029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009067 2 C -0.006892 3 C -0.006892 4 C 0.009067 5 C -0.002175 6 C -0.002175 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= -960.4069 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= 2.164644067414D+02 E-N=-9.711157292886D+02 KE= 2.312814771685D+02 Symmetry A KE= 1.167039137676D+02 Symmetry B KE= 1.145775634009D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.2230137402,-0.4430793483,-0.2837451974|C,-0.3 821286326,0.1749143032,0.8074394431|C,-0.2544864385,1.717498642,0.6550 9745|C,-1.583524883,2.4207936717,0.7919212471|C,-1.9253816954,3.173094 5258,1.8166741278|C,-0.7484863286,-1.2005955866,-1.2501478082|H,0.4295 49593,2.0875093566,1.4111273702|H,-0.8222440805,-0.0364995785,1.776602 7903|H,0.6108537493,-0.2610213063,0.7889842203|H,-2.2759102245,-0.2255 954656,-0.2490318553|H,-2.2815828236,2.2721411659,-0.0128848201|H,-1.3 83078834,-1.6092726939,-2.0133836283|H,0.1763337136,1.929277929,-0.318 1540902|H,-2.8878158946,3.644551992,1.8775166534|H,-1.2548064679,3.352 4877508,2.6372180216|H,0.2954580575,-1.4473879077,-1.3166234847||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD=6.993e-009|RMSF=1.8 66e-005|Dipole=0.0460958,-0.0018121,0.0202735|Quadrupole=-18.7262296,1 27.6568064,-108.9305768,13.8958379,47.8982457,-20.3451529|PG=C02 [X(C6 H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 02:22:11 2016.