Entering Link 1 = C:\G09W\l1.exe PID= 4064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 03-Nov-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\cope_react_anti 2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- cope_anti2_opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.07858 -0.11482 -0.10638 H -3.14346 -1.15051 -0.36724 H -3.96162 0.48924 -0.0906 C -1.87801 0.43184 0.20402 H -1.81313 1.46753 0.46488 C -0.6071 -0.43756 0.18131 H -0.71834 -1.21291 -0.54764 H -0.45644 -0.87432 1.14642 C 0.6071 0.43756 -0.18131 H 0.71834 1.21291 0.54764 H 0.45644 0.87432 -1.14642 C 1.87801 -0.43184 -0.20402 H 1.81313 -1.46753 -0.46488 C 3.07858 0.11482 0.10638 H 3.14346 1.15051 0.36723 H 3.96162 -0.48924 0.0906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -3.078584 -0.114824 -0.106378 2 1 0 -3.143461 -1.150510 -0.367235 3 1 0 -3.961622 0.489241 -0.090596 4 6 0 -1.878010 0.431840 0.204021 5 1 0 -1.813133 1.467526 0.464877 6 6 0 -0.607096 -0.437563 0.181309 7 1 0 -0.718338 -1.212910 -0.547637 8 1 0 -0.456444 -0.874323 1.146423 9 6 0 0.607096 0.437563 -0.181309 10 1 0 0.718338 1.212910 0.547637 11 1 0 0.456444 0.874323 -1.146422 12 6 0 1.878010 -0.431840 -0.204021 13 1 0 1.813133 -1.467526 -0.464877 14 6 0 3.078584 0.114824 0.106378 15 1 0 3.143461 1.150510 0.367234 16 1 0 3.961622 -0.489241 0.090596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.003658 3.096368 3.959266 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.967682 5.075263 5.912915 3.875582 4.204707 13 H 5.087949 4.967681 6.108750 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 6.367042 6.734948 7.150461 5.075263 4.967682 16 H 7.052906 7.150461 7.985490 5.912915 6.108750 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569911 4.778395 4.558768 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959266 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078584 -0.114824 -0.106378 2 1 0 -3.143461 -1.150510 -0.367235 3 1 0 -3.961622 0.489241 -0.090596 4 6 0 -1.878010 0.431840 0.204021 5 1 0 -1.813133 1.467526 0.464877 6 6 0 -0.607096 -0.437563 0.181309 7 1 0 -0.718338 -1.212910 -0.547637 8 1 0 -0.456444 -0.874323 1.146422 9 6 0 0.607096 0.437563 -0.181309 10 1 0 0.718338 1.212910 0.547637 11 1 0 0.456444 0.874323 -1.146422 12 6 0 1.878010 -0.431840 -0.204021 13 1 0 1.813133 -1.467526 -0.464877 14 6 0 3.078584 0.114824 0.106378 15 1 0 3.143461 1.150510 0.367235 16 1 0 3.961622 -0.489241 0.090596 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753045 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458799538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.680294544 A.U. after 11 cycles Convg = 0.5229D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 8 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.000133 -0.001327 0.002974 0.000064 0.000133 -0.000074 2 H 0.001584 0.000271 0.000020 0.000001 0.000007 0.000000 3 H 0.000062 -0.000059 -0.000074 0.000001 -0.000003 0.000000 4 C -0.045351 -0.045504 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001724 0.001060 -0.002282 0.001669 0.000477 0.000020 6 C 0.392744 0.382889 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.490198 -0.022753 -0.044334 0.003005 -0.001510 -0.001007 8 H -0.022753 0.492632 -0.046820 -0.001510 0.003303 0.000297 9 C -0.044334 -0.046820 5.451121 0.392744 0.382889 0.277539 10 H 0.003005 -0.001510 0.392744 0.490198 -0.022753 -0.045351 11 H -0.001510 0.003303 0.382889 -0.022753 0.492632 -0.045504 12 C -0.001007 0.000297 0.277539 -0.045351 -0.045504 5.278820 13 H 0.001669 0.000477 -0.032422 0.001724 0.001060 0.398196 14 C 0.000064 0.000133 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000001 0.000007 -0.001583 0.001584 0.000271 -0.054113 16 H 0.000001 -0.000003 0.002666 0.000062 -0.000059 -0.051049 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 0.000007 -0.000003 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001724 -0.000133 0.001584 0.000062 11 H 0.001060 -0.001327 0.000271 -0.000059 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008191 9 C 0.008191 12 C 0.000122 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3365 YY= -36.3280 ZZ= -41.9707 XY= -0.2461 XZ= 0.7582 YZ= 1.6111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1248 YY= 2.8838 ZZ= -2.7589 XY= -0.2461 XZ= 0.7582 YZ= 1.6111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.4214 YYYY= -106.1152 ZZZZ= -65.1941 XXXY= -8.8356 XXXZ= 19.1480 YYYX= 4.2872 YYYZ= 1.1888 ZZZX= 3.0231 ZZZY= -4.3588 XXYY= -194.8588 XXZZ= -229.5365 YYZZ= -28.4732 XXYZ= 8.7096 YYXZ= 1.1983 ZZXY= 3.2610 N-N= 2.109458799538D+02 E-N=-9.599511003047D+02 KE= 2.311246842066D+02 Symmetry AG KE= 1.171338531100D+02 Symmetry AU KE= 1.139908310966D+02 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 0.044003231 0.029385398 0.012929936 2 1 -0.004777203 -0.001473993 -0.001609536 3 1 -0.004786472 -0.003163943 -0.001071545 4 6 -0.039563783 -0.044208596 -0.015042315 5 1 0.003919500 0.002154157 0.002209977 6 6 -0.011312101 0.035510016 -0.001129917 7 1 -0.002370941 -0.007927311 -0.004619141 8 1 0.002588804 -0.005199587 0.009361103 9 6 0.011312101 -0.035510016 0.001129917 10 1 0.002370941 0.007927311 0.004619141 11 1 -0.002588804 0.005199587 -0.009361103 12 6 0.039563783 0.044208596 0.015042315 13 1 -0.003919500 -0.002154157 -0.002209977 14 6 -0.044003231 -0.029385398 -0.012929936 15 1 0.004777203 0.001473993 0.001609536 16 1 0.004786472 0.003163943 0.001071545 ------------------------------------------------------------------- Cartesian Forces: Max 0.044208596 RMS 0.018709226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840190 RMS 0.009138565 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786234D-02 EMin= 2.36823760D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012004 RMS(Int)= 0.00112763 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 2.80D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D2 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D3 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 D4 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D5 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D6 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D9 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D16 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D17 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D23 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D24 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D25 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.097928 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087637 -0.106331 -0.109767 2 1 0 -3.195282 -1.132335 -0.404383 3 1 0 -3.971920 0.500625 -0.080917 4 6 0 -1.909756 0.386819 0.201428 5 1 0 -1.829340 1.419305 0.485648 6 6 0 -0.619760 -0.425506 0.193256 7 1 0 -0.732320 -1.236790 -0.514489 8 1 0 -0.458139 -0.849458 1.178752 9 6 0 0.619760 0.425506 -0.193256 10 1 0 0.732320 1.236790 0.514489 11 1 0 0.458139 0.849458 -1.178752 12 6 0 1.909756 -0.386819 -0.201428 13 1 0 1.829340 -1.419305 -0.485648 14 6 0 3.087637 0.106331 0.109767 15 1 0 3.195282 1.132335 0.404384 16 1 0 3.971920 -0.500625 0.080917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736803 3.488534 1.524476 2.225288 7 H 2.643720 2.467634 3.701568 2.129553 3.042790 8 H 3.021055 3.174632 3.969402 2.142600 2.740050 9 C 3.746280 4.126256 4.593668 2.560414 2.728853 10 H 4.097040 4.677942 4.798575 2.793031 2.568316 11 H 3.824759 4.227840 4.577373 2.779542 2.885743 12 C 5.006097 5.163177 5.949470 3.917841 4.208919 13 H 5.103122 5.033467 6.124097 4.208919 4.731498 14 C 6.182833 6.424462 7.073130 5.006097 5.103122 15 H 6.424462 6.828041 7.211336 5.163177 5.033467 16 H 7.073130 7.211336 8.008326 5.949470 6.124097 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166689 2.160972 0.000000 10 H 2.166689 3.053288 2.492161 1.082476 0.000000 11 H 2.160972 2.492161 3.046917 1.084924 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.129553 13 H 2.728853 2.568316 2.885743 2.225288 3.042790 14 C 3.746280 4.097040 3.824759 2.506813 2.643720 15 H 4.126256 4.677942 4.227840 2.736803 2.467634 16 H 4.593668 4.798575 4.577373 3.488534 3.701568 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021055 1.314322 2.065283 0.000000 15 H 3.174632 2.080243 3.028006 1.072879 0.000000 16 H 3.969402 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087637 -0.106331 -0.109767 2 1 0 -3.195282 -1.132335 -0.404383 3 1 0 -3.971920 0.500625 -0.080917 4 6 0 -1.909756 0.386819 0.201428 5 1 0 -1.829340 1.419305 0.485648 6 6 0 -0.619760 -0.425506 0.193256 7 1 0 -0.732320 -1.236790 -0.514489 8 1 0 -0.458139 -0.849458 1.178752 9 6 0 0.619760 0.425506 -0.193256 10 1 0 0.732320 1.236790 0.514489 11 1 0 0.458139 0.849458 -1.178752 12 6 0 1.909756 -0.386819 -0.201428 13 1 0 1.829340 -1.419305 -0.485648 14 6 0 3.087637 0.106331 0.109767 15 1 0 3.195282 1.132335 0.404383 16 1 0 3.971920 -0.500625 0.080917 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162853 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487297339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles Convg = 0.3106D-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 0.000918800 0.001287237 -0.000641257 2 1 -0.003066872 -0.000811984 -0.000891142 3 1 -0.001239052 -0.001768868 -0.000307299 4 6 0.006010104 -0.002397212 -0.000668392 5 1 0.001650874 0.001392400 0.002034454 6 6 -0.001447057 0.006957924 -0.000575303 7 1 0.001287730 -0.002873564 0.000780526 8 1 0.000724175 -0.000789554 0.000489607 9 6 0.001447057 -0.006957924 0.000575303 10 1 -0.001287730 0.002873564 -0.000780526 11 1 -0.000724175 0.000789554 -0.000489607 12 6 -0.006010104 0.002397212 0.000668392 13 1 -0.001650874 -0.001392400 -0.002034454 14 6 -0.000918800 -0.001287237 0.000641257 15 1 0.003066872 0.000811984 0.000891142 16 1 0.001239052 0.001768868 0.000307299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957924 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843758 RMS 0.001850573 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125046D-03 EMin= 2.34633993D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693786 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 3.16D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A4 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D2 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D3 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D4 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D5 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D6 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D7 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D8 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D9 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D10 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D11 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D12 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D16 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D17 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D23 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D24 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D25 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.231340 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057638 -0.094075 -0.141739 2 1 0 -3.174094 -1.094619 -0.517362 3 1 0 -3.947805 0.503680 -0.096735 4 6 0 -1.890272 0.372853 0.243475 5 1 0 -1.814425 1.383580 0.608068 6 6 0 -0.600689 -0.420364 0.243555 7 1 0 -0.711020 -1.292033 -0.394214 8 1 0 -0.393561 -0.773673 1.250874 9 6 0 0.600689 0.420364 -0.243555 10 1 0 0.711020 1.292033 0.394214 11 1 0 0.393561 0.773673 -1.250874 12 6 0 1.890272 -0.372853 -0.243475 13 1 0 1.814425 -1.383580 -0.608067 14 6 0 3.057638 0.094075 0.141739 15 1 0 3.174094 1.094619 0.517362 16 1 0 3.947805 -0.503680 0.096735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075055 0.000000 3 H 1.073188 1.824860 0.000000 4 C 1.314973 2.092976 2.089569 0.000000 5 H 2.071534 3.042493 2.412941 1.077149 0.000000 6 C 2.508289 2.766953 3.488960 1.514008 2.204595 7 H 2.646783 2.474040 3.713469 2.137552 3.062838 8 H 3.081968 3.310745 4.010029 2.137644 2.661915 9 C 3.695723 4.076657 4.551625 2.538571 2.736022 10 H 4.051089 4.649860 4.750493 2.763030 2.536136 11 H 3.727457 4.093497 4.500265 2.758555 2.950059 12 C 4.956801 5.122867 5.905335 3.884033 4.187476 13 H 5.061351 4.997704 6.084940 4.187476 4.722785 14 C 6.124733 6.378236 7.021458 4.956801 5.061351 15 H 6.378236 6.794330 7.172710 5.122867 4.997704 16 H 7.021458 7.172710 7.961963 5.905335 6.084940 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 1.087391 1.753794 0.000000 9 C 1.545124 2.162310 2.155824 0.000000 10 H 2.162310 3.053067 2.494214 1.085693 0.000000 11 H 2.155824 2.494214 3.045091 1.087391 1.753794 12 C 2.538571 2.763030 2.758555 1.514008 2.137552 13 H 2.736022 2.536136 2.950059 2.204595 3.062838 14 C 3.695723 4.051089 3.727457 2.508289 2.646783 15 H 4.076657 4.649860 4.093497 2.766953 2.474040 16 H 4.551625 4.750493 4.500265 3.488960 3.713469 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 H 2.661915 1.077149 0.000000 14 C 3.081968 1.314973 2.071534 0.000000 15 H 3.310745 2.092976 3.042493 1.075055 0.000000 16 H 4.010029 2.089569 2.412941 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057638 -0.094075 -0.141739 2 1 0 -3.174094 -1.094619 -0.517362 3 1 0 -3.947805 0.503680 -0.096735 4 6 0 -1.890272 0.372853 0.243475 5 1 0 -1.814425 1.383580 0.608067 6 6 0 -0.600689 -0.420364 0.243555 7 1 0 -0.711020 -1.292033 -0.394214 8 1 0 -0.393561 -0.773673 1.250874 9 6 0 0.600689 0.420364 -0.243555 10 1 0 0.711020 1.292033 0.394214 11 1 0 0.393561 0.773673 -1.250874 12 6 0 1.890272 -0.372853 -0.243475 13 1 0 1.814425 -1.383580 -0.608067 14 6 0 3.057638 0.094075 0.141739 15 1 0 3.174094 1.094619 0.517362 16 1 0 3.947805 -0.503680 0.096735 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869101 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260057846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690495144 A.U. after 11 cycles Convg = 0.3797D-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 -0.001088336 -0.000207182 -0.001438911 2 1 0.000015646 0.000237625 0.000231570 3 1 -0.000106402 0.000124348 -0.000390189 4 6 0.002357552 -0.000410095 0.001327573 5 1 -0.000276482 -0.000435157 0.000898533 6 6 -0.001338573 -0.000322716 -0.000277053 7 1 -0.000138106 -0.000281082 0.001118025 8 1 0.000211637 0.000613023 -0.000301799 9 6 0.001338573 0.000322716 0.000277053 10 1 0.000138106 0.000281082 -0.001118025 11 1 -0.000211637 -0.000613023 0.000301799 12 6 -0.002357552 0.000410095 -0.001327573 13 1 0.000276482 0.000435157 -0.000898533 14 6 0.001088336 0.000207182 0.001438911 15 1 -0.000015646 -0.000237625 -0.000231570 16 1 0.000106402 -0.000124348 0.000390189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357552 RMS 0.000816024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459761 RMS 0.000504084 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465620D-03 EMin= 1.23155054D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845465 RMS(Int)= 0.03608763 Iteration 2 RMS(Cart)= 0.04752556 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D2 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D3 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D4 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D5 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D6 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D7 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D8 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D9 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D10 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D11 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D12 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D16 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D17 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D23 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D24 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D25 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.413162 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996997 -0.068598 -0.187881 2 1 0 -3.078712 -1.014028 -0.693901 3 1 0 -3.896751 0.516052 -0.149958 4 6 0 -1.867891 0.351477 0.342759 5 1 0 -1.831162 1.314532 0.826703 6 6 0 -0.566130 -0.405092 0.335021 7 1 0 -0.686891 -1.354137 -0.180072 8 1 0 -0.273906 -0.632588 1.357977 9 6 0 0.566130 0.405092 -0.335021 10 1 0 0.686891 1.354137 0.180072 11 1 0 0.273906 0.632588 -1.357977 12 6 0 1.867891 -0.351477 -0.342759 13 1 0 1.831162 -1.314532 -0.826703 14 6 0 2.996997 0.068598 0.187881 15 1 0 3.078712 1.014028 0.693901 16 1 0 3.896751 -0.516052 0.149958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075440 0.000000 3 H 1.073691 1.818299 0.000000 4 C 1.316405 2.098894 2.094309 0.000000 5 H 2.074029 3.048083 2.420350 1.078436 0.000000 6 C 2.509137 2.782544 3.489520 1.505669 2.190699 7 H 2.643721 2.469919 3.715067 2.139447 3.073230 8 H 3.181664 3.496089 4.088796 2.130690 2.549230 9 C 3.597486 3.927794 4.468095 2.527196 2.814906 10 H 3.966181 4.533409 4.671304 2.749309 2.600056 11 H 3.543951 3.793730 4.343647 2.749331 3.109531 12 C 4.875565 5.003114 5.832742 3.862660 4.222111 13 H 5.027083 4.920854 6.051282 4.222111 4.801911 14 C 6.007327 6.234088 6.916510 4.875565 5.027083 15 H 6.234088 6.629696 7.043945 5.003114 4.920854 16 H 6.916510 7.043945 7.867266 5.832742 6.051282 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 1.087928 1.748365 0.000000 9 C 1.545111 2.165400 2.156080 0.000000 10 H 2.165400 3.058059 2.501533 1.086549 0.000000 11 H 2.156080 2.501533 3.045845 1.087928 1.748365 12 C 2.527196 2.749309 2.749331 1.505669 2.139447 13 H 2.814906 2.600056 3.109531 2.190699 3.073230 14 C 3.597486 3.966181 3.543951 2.509137 2.643721 15 H 3.927794 4.533409 3.793730 2.782544 2.469919 16 H 4.468095 4.671304 4.343647 3.489520 3.715067 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 2.549230 1.078436 0.000000 14 C 3.181664 1.316405 2.074029 0.000000 15 H 3.496089 2.098894 3.048083 1.075440 0.000000 16 H 4.088796 2.094309 2.420350 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996997 -0.068598 -0.187881 2 1 0 -3.078712 -1.014028 -0.693901 3 1 0 -3.896751 0.516052 -0.149958 4 6 0 -1.867891 0.351477 0.342759 5 1 0 -1.831162 1.314532 0.826703 6 6 0 -0.566130 -0.405092 0.335021 7 1 0 -0.686891 -1.354137 -0.180072 8 1 0 -0.273906 -0.632588 1.357977 9 6 0 0.566130 0.405092 -0.335021 10 1 0 0.686891 1.354137 0.180072 11 1 0 0.273906 0.632588 -1.357977 12 6 0 1.867891 -0.351477 -0.342759 13 1 0 1.831162 -1.314532 -0.826703 14 6 0 2.996997 0.068598 0.187881 15 1 0 3.078712 1.014028 0.693901 16 1 0 3.896751 -0.516052 0.149958 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481232 1.3424843 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512954697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692174743 A.U. after 12 cycles Convg = 0.4318D-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 -0.000560350 -0.000155968 -0.001706543 2 1 0.001302291 -0.000112078 0.001136491 3 1 0.000648057 0.000768978 0.000481050 4 6 -0.001511863 0.002022543 0.000149042 5 1 -0.000996066 -0.000995627 0.000167636 6 6 -0.000371129 -0.005124174 0.001746989 7 1 -0.000506599 0.001094292 -0.000025264 8 1 0.000511254 0.001044272 -0.000875942 9 6 0.000371129 0.005124174 -0.001746989 10 1 0.000506599 -0.001094292 0.000025264 11 1 -0.000511254 -0.001044272 0.000875942 12 6 0.001511863 -0.002022543 -0.000149042 13 1 0.000996066 0.000995627 -0.000167636 14 6 0.000560350 0.000155968 0.001706543 15 1 -0.001302291 0.000112078 -0.001136491 16 1 -0.000648057 -0.000768978 -0.000481050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124174 RMS 0.001427766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317665 RMS 0.000813547 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533301D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699660 RMS(Int)= 0.00211506 Iteration 2 RMS(Cart)= 0.00283415 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 ClnCor: largest displacement from symmetrization is 5.39D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D2 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D3 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D4 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D5 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D6 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D7 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D8 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.00999 D9 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D10 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D11 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D12 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D16 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D17 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D20 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D23 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D24 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D25 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.207789 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957917 -0.048441 -0.215879 2 1 0 -3.005491 -0.971655 -0.764470 3 1 0 -3.866326 0.522124 -0.174421 4 6 0 -1.857965 0.349888 0.386219 5 1 0 -1.857496 1.276383 0.936660 6 6 0 -0.547793 -0.394877 0.378949 7 1 0 -0.674562 -1.370117 -0.080638 8 1 0 -0.209943 -0.557187 1.398895 9 6 0 0.547793 0.394877 -0.378949 10 1 0 0.674562 1.370117 0.080638 11 1 0 0.209943 0.557187 -1.398895 12 6 0 1.857965 -0.349888 -0.386219 13 1 0 1.857496 -1.276383 -0.936660 14 6 0 2.957917 0.048441 0.215879 15 1 0 3.005491 0.971655 0.764470 16 1 0 3.866326 -0.522124 0.174422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074960 0.000000 3 H 1.073532 1.822243 0.000000 4 C 1.315706 2.094607 2.092247 0.000000 5 H 2.072301 3.043914 2.416363 1.077673 0.000000 6 C 2.506498 2.771346 3.487087 1.507077 2.195330 7 H 2.641747 2.461632 3.711702 2.139350 3.072164 8 H 3.227642 3.559075 4.124242 2.136416 2.508001 9 C 3.537389 3.826469 4.420687 2.524912 2.879808 10 H 3.910899 4.443073 4.626425 2.747351 2.674486 11 H 3.435353 3.616473 4.256353 2.739681 3.200994 12 C 4.828313 4.917609 5.794202 3.859337 4.266078 13 H 5.021510 4.875567 6.047956 4.266078 4.881302 14 C 5.932359 6.128941 6.851788 4.828313 5.021510 15 H 6.128941 6.499694 6.950214 4.917609 4.875567 16 H 6.851788 6.950214 7.810637 5.794202 6.047956 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.086635 1.750926 0.000000 9 C 1.548687 2.167567 2.154372 0.000000 10 H 2.167567 3.058599 2.496928 1.085533 0.000000 11 H 2.154372 2.496928 3.040684 1.086635 1.750926 12 C 2.524912 2.747351 2.739681 1.507077 2.139350 13 H 2.879808 2.674486 3.200994 2.195330 3.072164 14 C 3.537389 3.910899 3.435353 2.506498 2.641747 15 H 3.826469 4.443073 3.616473 2.771346 2.461632 16 H 4.420687 4.626425 4.256353 3.487087 3.711702 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 H 2.508001 1.077673 0.000000 14 C 3.227642 1.315706 2.072301 0.000000 15 H 3.559075 2.094607 3.043914 1.074960 0.000000 16 H 4.124242 2.092247 2.416363 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957917 -0.048441 -0.215879 2 1 0 -3.005491 -0.971655 -0.764470 3 1 0 -3.866326 0.522124 -0.174422 4 6 0 -1.857965 0.349888 0.386219 5 1 0 -1.857496 1.276383 0.936660 6 6 0 -0.547793 -0.394877 0.378949 7 1 0 -0.674562 -1.370117 -0.080638 8 1 0 -0.209943 -0.557187 1.398895 9 6 0 0.547793 0.394877 -0.378949 10 1 0 0.674562 1.370117 0.080638 11 1 0 0.209943 0.557187 -1.398895 12 6 0 1.857965 -0.349888 -0.386219 13 1 0 1.857496 -1.276383 -0.936660 14 6 0 2.957917 0.048441 0.215879 15 1 0 3.005491 0.971655 0.764470 16 1 0 3.866326 -0.522124 0.174422 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220166 1.3653891 1.3484933 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938104932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692458174 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0017 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 -0.001120058 -0.000971273 0.000118335 2 1 0.000657975 0.000212439 -0.000080363 3 1 0.000403948 0.000558245 -0.000341197 4 6 -0.000761725 0.000575761 0.001961582 5 1 -0.000066197 -0.000012759 -0.000852148 6 6 -0.000321375 -0.002202272 0.000899039 7 1 -0.000184442 0.000591058 -0.000225262 8 1 -0.000198636 0.000345941 -0.000566326 9 6 0.000321375 0.002202272 -0.000899039 10 1 0.000184442 -0.000591058 0.000225262 11 1 0.000198636 -0.000345941 0.000566326 12 6 0.000761725 -0.000575761 -0.001961582 13 1 0.000066197 0.000012759 0.000852148 14 6 0.001120058 0.000971273 -0.000118335 15 1 -0.000657975 -0.000212439 0.000080363 16 1 -0.000403948 -0.000558245 0.000341197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202272 RMS 0.000802429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032716 RMS 0.000475290 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48885709D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86285 0.14356 -0.00641 Iteration 1 RMS(Cart)= 0.00877879 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 2.71D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D2 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D3 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D4 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D5 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D6 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D7 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D8 3.00999 0.00039 0.01798 0.00427 0.02226 3.03225 D9 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D10 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D11 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D12 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D16 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D17 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D20 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D22 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D23 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D24 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D25 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024574 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955461 -0.051475 -0.210597 2 1 0 -2.995980 -0.973548 -0.761314 3 1 0 -3.858365 0.528457 -0.187425 4 6 0 -1.858478 0.346402 0.398234 5 1 0 -1.855558 1.280229 0.934931 6 6 0 -0.545749 -0.397953 0.381787 7 1 0 -0.675180 -1.369514 -0.083273 8 1 0 -0.200467 -0.562237 1.397814 9 6 0 0.545749 0.397953 -0.381787 10 1 0 0.675180 1.369514 0.083273 11 1 0 0.200467 0.562237 -1.397814 12 6 0 1.858478 -0.346402 -0.398234 13 1 0 1.855558 -1.280229 -0.934931 14 6 0 2.955461 0.051475 0.210597 15 1 0 2.995980 0.973548 0.761314 16 1 0 3.858365 -0.528457 0.187425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073356 1.824576 0.000000 4 C 1.316189 2.093020 2.091815 0.000000 5 H 2.072548 3.042585 2.415798 1.077072 0.000000 6 C 2.505530 2.764349 3.486497 1.509170 2.199514 7 H 2.636877 2.450029 3.707534 2.139255 3.074275 8 H 3.230767 3.556108 4.133136 2.138641 2.519576 9 C 3.534086 3.816923 4.410332 2.528122 2.877226 10 H 3.909875 4.436292 4.618840 2.750524 2.671690 11 H 3.427246 3.602922 4.235599 2.740735 3.191308 12 C 4.826614 4.908249 5.787238 3.863950 4.268175 13 H 5.018008 4.864321 6.039787 4.268175 4.881056 14 C 5.926805 6.116776 6.842088 4.826614 5.018008 15 H 6.116776 6.481757 6.933993 4.908249 4.864321 16 H 6.842088 6.933993 7.797789 5.787238 6.039787 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 H 1.085596 1.752331 0.000000 9 C 1.551734 2.168805 2.155407 0.000000 10 H 2.168805 3.058346 2.495282 1.084879 0.000000 11 H 2.155407 2.495282 3.039855 1.085596 1.752331 12 C 2.528122 2.750524 2.740735 1.509170 2.139255 13 H 2.877226 2.671690 3.191308 2.199514 3.074275 14 C 3.534086 3.909875 3.427246 2.505530 2.636877 15 H 3.816923 4.436292 3.602922 2.764349 2.450029 16 H 4.410332 4.618840 4.235599 3.486497 3.707534 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 H 2.519576 1.077072 0.000000 14 C 3.230767 1.316189 2.072548 0.000000 15 H 3.556108 2.093020 3.042585 1.074779 0.000000 16 H 4.133136 2.091815 2.415798 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955461 -0.051475 -0.210597 2 1 0 -2.995980 -0.973548 -0.761314 3 1 0 -3.858365 0.528457 -0.187425 4 6 0 -1.858478 0.346402 0.398234 5 1 0 -1.855558 1.280229 0.934931 6 6 0 -0.545749 -0.397953 0.381787 7 1 0 -0.675180 -1.369514 -0.083273 8 1 0 -0.200467 -0.562237 1.397814 9 6 0 0.545749 0.397953 -0.381787 10 1 0 0.675180 1.369514 0.083273 11 1 0 0.200467 0.562237 -1.397814 12 6 0 1.858478 -0.346402 -0.398234 13 1 0 1.855558 -1.280229 -0.934931 14 6 0 2.955461 0.051475 0.210597 15 1 0 2.995980 0.973548 0.761314 16 1 0 3.858365 -0.528457 0.187425 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503301 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578627447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.6841D-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 0.000101623 0.000111971 -0.000316338 2 1 0.000012408 -0.000029854 0.000229206 3 1 -0.000110804 -0.000132586 0.000260600 4 6 0.000297662 0.000382398 -0.000833041 5 1 -0.000043472 -0.000242031 0.000199678 6 6 -0.000378349 -0.000615548 0.000841029 7 1 -0.000128252 0.000117946 -0.000021651 8 1 0.000035181 -0.000065920 -0.000035798 9 6 0.000378349 0.000615548 -0.000841029 10 1 0.000128252 -0.000117946 0.000021651 11 1 -0.000035181 0.000065920 0.000035798 12 6 -0.000297662 -0.000382398 0.000833041 13 1 0.000043472 0.000242031 -0.000199678 14 6 -0.000101623 -0.000111971 0.000316338 15 1 -0.000012408 0.000029854 -0.000229206 16 1 0.000110804 0.000132586 -0.000260600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841029 RMS 0.000327267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552736 RMS 0.000150745 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94927076D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.28973 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253536 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 2.29D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D2 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D3 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D4 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D5 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D6 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D7 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D8 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D9 0.96521 -0.00012 0.01548 -0.00034 0.01515 0.98036 D10 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D11 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D12 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D16 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D17 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D20 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D23 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D24 -0.96521 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D25 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.029630 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.467932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961823 -0.053272 -0.208764 2 1 0 -3.006243 -0.981069 -0.749219 3 1 0 -3.865785 0.524842 -0.180708 4 6 0 -1.860300 0.349984 0.388360 5 1 0 -1.854438 1.286072 0.920699 6 6 0 -0.550122 -0.399018 0.375329 7 1 0 -0.681497 -1.365696 -0.098953 8 1 0 -0.212852 -0.573511 1.392287 9 6 0 0.550122 0.399018 -0.375329 10 1 0 0.681497 1.365696 0.098953 11 1 0 0.212852 0.573511 -1.392287 12 6 0 1.860300 -0.349984 -0.388360 13 1 0 1.854438 -1.286072 -0.920699 14 6 0 2.961823 0.053272 0.208764 15 1 0 3.006243 0.981069 0.749219 16 1 0 3.865785 -0.524842 0.180708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073382 1.824770 0.000000 4 C 1.316254 2.092600 2.091981 0.000000 5 H 2.072638 3.042237 2.416213 1.076884 0.000000 6 C 2.505396 2.763317 3.486591 1.509219 2.199590 7 H 2.633325 2.444427 3.704120 2.137898 3.073655 8 H 3.223485 3.543329 4.126089 2.138877 2.524925 9 C 3.544865 3.833036 4.421984 2.528983 2.872013 10 H 3.921982 4.452654 4.632820 2.752483 2.666942 11 H 3.445598 3.632193 4.255064 2.742011 3.182976 12 C 4.834580 4.920541 5.796248 3.864727 4.264926 13 H 5.022253 4.873259 6.045490 4.264926 4.874673 14 C 5.939298 6.132324 6.854947 4.834580 5.022253 15 H 6.132324 6.499637 6.949653 4.920541 4.873259 16 H 6.854947 6.949653 7.810866 5.796248 6.045490 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085543 1.752422 0.000000 9 C 1.552702 2.169674 2.156944 0.000000 10 H 2.169674 3.058991 2.496617 1.084744 0.000000 11 H 2.156944 2.496617 3.041502 1.085543 1.752422 12 C 2.528983 2.752483 2.742011 1.509219 2.137898 13 H 2.872013 2.666942 3.182976 2.199590 3.073655 14 C 3.544865 3.921982 3.445598 2.505396 2.633325 15 H 3.833036 4.452654 3.632193 2.763317 2.444427 16 H 4.421984 4.632820 4.255064 3.486591 3.704120 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 H 2.524925 1.076884 0.000000 14 C 3.223485 1.316254 2.072638 0.000000 15 H 3.543329 2.092600 3.042237 1.074650 0.000000 16 H 4.126089 2.091981 2.416213 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961823 -0.053272 -0.208764 2 1 0 -3.006243 -0.981069 -0.749219 3 1 0 -3.865785 0.524842 -0.180708 4 6 0 -1.860300 0.349984 0.388360 5 1 0 -1.854438 1.286072 0.920699 6 6 0 -0.550122 -0.399018 0.375329 7 1 0 -0.681497 -1.365696 -0.098953 8 1 0 -0.212852 -0.573511 1.392287 9 6 0 0.550122 0.399018 -0.375329 10 1 0 0.681497 1.365696 0.098953 11 1 0 0.212852 0.573511 -1.392287 12 6 0 1.860300 -0.349984 -0.388360 13 1 0 1.854438 -1.286072 -0.920699 14 6 0 2.961823 0.053272 0.208764 15 1 0 3.006243 0.981069 0.749219 16 1 0 3.865785 -0.524842 0.180708 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364387 1.3627374 1.3452944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628407783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-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 0.000127558 0.000093556 0.000026548 2 1 -0.000013173 0.000003158 0.000004595 3 1 -0.000005850 -0.000018368 0.000013380 4 6 -0.000006590 -0.000175092 -0.000103141 5 1 0.000026513 0.000015837 0.000032892 6 6 -0.000241655 0.000057473 -0.000013768 7 1 0.000033043 -0.000016263 -0.000020926 8 1 0.000067502 0.000060199 0.000011148 9 6 0.000241655 -0.000057473 0.000013768 10 1 -0.000033043 0.000016263 0.000020926 11 1 -0.000067502 -0.000060199 -0.000011148 12 6 0.000006590 0.000175092 0.000103141 13 1 -0.000026513 -0.000015837 -0.000032892 14 6 -0.000127558 -0.000093556 -0.000026548 15 1 0.000013173 -0.000003158 -0.000004595 16 1 0.000005850 0.000018368 -0.000013380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241655 RMS 0.000076878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151894 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2683D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18187503D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325265 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D2 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D3 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D4 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D5 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D6 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D7 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D8 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D9 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D10 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D11 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D12 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D16 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D17 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D22 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D23 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D24 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D25 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007875 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864276 0.525242 -0.181480 4 6 0 -1.859660 0.349363 0.390031 5 1 0 -1.854705 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094786 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859660 -0.349363 -0.390031 13 1 0 1.854705 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864276 -0.525242 0.181480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624574 4.251030 2.741204 3.185681 12 C 4.832225 4.917251 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876104 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.128269 6.495071 6.945959 4.917251 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 3.829101 4.448589 3.624574 2.763418 2.445740 16 H 4.419694 4.629885 4.251030 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864276 0.525242 -0.181480 4 6 0 -1.859660 0.349363 0.390031 5 1 0 -1.854705 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094785 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859660 -0.349363 -0.390031 13 1 0 1.854705 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864276 -0.525242 0.181480 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053276 1.3639169 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977082210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-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 -0.000026770 0.000001333 0.000002939 2 1 -0.000002903 -0.000005446 -0.000002171 3 1 0.000003350 0.000000823 -0.000006722 4 6 0.000027587 -0.000000637 -0.000003211 5 1 -0.000002518 0.000003785 0.000009239 6 6 -0.000067241 -0.000019093 0.000039795 7 1 0.000019325 0.000004451 -0.000001422 8 1 0.000002573 -0.000002354 -0.000001349 9 6 0.000067241 0.000019093 -0.000039795 10 1 -0.000019325 -0.000004451 0.000001422 11 1 -0.000002573 0.000002354 0.000001349 12 6 -0.000027587 0.000000637 0.000003211 13 1 0.000002518 -0.000003785 -0.000009239 14 6 0.000026770 -0.000001333 -0.000002939 15 1 0.000002903 0.000005446 0.000002171 16 1 -0.000003350 -0.000000823 0.000006722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067241 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059778 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52198798D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99733 0.00084 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017125 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D2 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D3 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D4 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D5 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D6 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D7 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D8 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D9 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D10 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D11 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D16 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D17 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D23 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D24 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D25 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036664D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9612 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2258 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2691 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2258 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864276 0.525242 -0.181480 4 6 0 -1.859660 0.349363 0.390031 5 1 0 -1.854705 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094786 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859660 -0.349363 -0.390031 13 1 0 1.854705 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864276 -0.525242 0.181480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624574 4.251030 2.741204 3.185681 12 C 4.832225 4.917251 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876104 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.128269 6.495071 6.945959 4.917251 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 3.829101 4.448589 3.624574 2.763418 2.445740 16 H 4.419694 4.629885 4.251030 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864276 0.525242 -0.181480 4 6 0 -1.859660 0.349363 0.390031 5 1 0 -1.854705 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094785 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859660 -0.349363 -0.390031 13 1 0 1.854705 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864276 -0.525242 0.181480 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053276 1.3639169 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469531 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268853 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049643 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082180 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049643 -0.045509 -0.082180 -0.000107 0.000959 0.004460 5 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391661 0.382656 0.234554 -0.043498 -0.049134 -0.082180 7 H 0.499274 -0.022574 -0.043498 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500985 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043498 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049643 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049643 -0.045509 5.268853 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 15 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9063 YY= -37.8395 ZZ= -40.4410 XY= -0.7333 XZ= 1.4724 YZ= 2.6470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1560 YY= 1.2228 ZZ= -1.3787 XY= -0.7333 XZ= 1.4724 YZ= 2.6470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3864 YYYY= -96.7298 ZZZZ= -91.1597 XXXY= -11.4055 XXXZ= 33.8092 YYYX= 10.7054 YYYZ= 1.4620 ZZZX= 6.2749 ZZZY= -3.3529 XXYY= -189.8073 XXZZ= -210.7020 YYZZ= -30.4167 XXYZ= 13.9485 YYXZ= 1.7223 ZZXY= 4.0345 N-N= 2.130977082210D+02 E-N=-9.643706283078D+02 KE= 2.312831655091D+02 Symmetry AG KE= 1.171603307341D+02 Symmetry AU KE= 1.141228347750D+02 1|1|UNPC-CHWS-123|FOpt|RHF|3-21G|C6H10|YY2809|03-Nov-2011|0||# opt hf/ 3-21g geom=connectivity||cope_anti2_opt||0,1|C,-2.9600677108,-0.052467 3645,-0.2098326748|H,-3.0036229748,-0.978973538,-0.752560285|H,-3.8642 762277,0.5252424397,-0.1814802034|C,-1.8596604363,0.3493634268,0.39003 13573|H,-1.8547054334,1.2841795104,0.9246888021|C,-0.5492762636,-0.398 6589173,0.3769957581|H,-0.6801185577,-1.366660719,-0.0947854332|H,-0.2 099659324,-0.5699451268,1.3938379111|C,0.5492762545,0.398658899,-0.376 9956903|H,0.6801185485,1.3666607007,0.0947855011|H,0.2099659233,0.5699 451086,-1.3938378433|C,1.8596604271,-0.349363445,-0.3900312895|H,1.854 7054242,-1.2841795287,-0.9246887343|C,2.9600677016,0.0524673463,0.2098 327426|H,3.0036229656,0.9789735197,0.7525603529|H,3.8642762186,-0.5252 424579,0.1814802712||Version=IA32W-G09RevB.01|State=1-AG|HF=-231.69253 53|RMSD=3.298e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.115952 7,0.909102,-1.0250547,-0.5451701,1.0946878,1.9679629|PG=CI [X(C6H10)]| |@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 13:20:29 2011.