Entering Link 1 = C:\G09W\l1.exe PID= 2756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\hexa_ALF_anti3.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 3.07701 0.15656 0.0985 H 3.13192 1.21923 0.21082 H 3.96523 -0.43567 0.17079 C 1.88249 -0.43927 -0.13533 H 1.82758 -1.50194 -0.24765 C 0.60411 0.41309 -0.23938 H 0.7056 1.28449 0.37322 H 0.45388 0.70797 -1.25691 C -0.60411 -0.41309 0.23938 H -0.45388 -0.70797 1.25691 H -0.7056 -1.28449 -0.37322 C -1.88249 0.43927 0.13533 H -1.82758 1.50194 0.24765 C -3.07701 -0.15656 -0.0985 H -3.13192 -1.21923 -0.21082 H -3.96523 0.43567 -0.17079 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9998 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) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 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) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 3.077006 0.156562 0.098496 2 1 0 3.131918 1.219233 0.210817 3 1 0 3.965229 -0.435667 0.170789 4 6 0 1.882488 -0.439273 -0.135327 5 1 0 1.827576 -1.501943 -0.247647 6 6 0 0.604112 0.413094 -0.239379 7 1 0 0.705598 1.284487 0.373219 8 1 0 0.453884 0.707970 -1.256915 9 6 0 -0.604112 -0.413094 0.239379 10 1 0 -0.453884 -0.707970 1.256915 11 1 0 -0.705598 -1.284487 -0.373219 12 6 0 -1.882488 0.439273 0.135327 13 1 0 -1.827576 1.501943 0.247647 14 6 0 -3.077006 -0.156562 -0.098496 15 1 0 -3.131918 -1.219233 -0.210817 16 1 0 -3.965229 0.435667 -0.170789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853295 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 2.691160 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 2.514810 2.708485 10 H 3.815302 4.203142 4.558769 2.732978 2.845902 11 H 4.075197 4.619117 4.778396 2.732978 2.545590 12 C 4.967682 5.075264 5.912915 3.875582 4.204707 13 H 5.087949 4.967682 6.108750 4.204707 4.756973 14 C 6.165122 6.367043 7.052907 4.967682 5.087949 15 H 6.367043 6.734949 7.150461 5.075264 4.967682 16 H 7.052907 7.150461 7.985491 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 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514810 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545590 2.845902 2.272510 2.790944 14 C 3.727598 4.075197 3.815302 2.509019 3.003658 15 H 4.077159 4.619117 4.203142 2.691160 3.096368 16 H 4.569911 4.778396 4.558769 3.490808 3.959266 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853295 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 3.077006 0.156562 0.098496 2 1 0 3.131918 1.219233 0.210817 3 1 0 3.965229 -0.435667 0.170789 4 6 0 1.882488 -0.439273 -0.135327 5 1 0 1.827576 -1.501943 -0.247647 6 6 0 0.604112 0.413094 -0.239379 7 1 0 0.705598 1.284487 0.373219 8 1 0 0.453884 0.707970 -1.256915 9 6 0 -0.604112 -0.413094 0.239379 10 1 0 -0.453884 -0.707970 1.256915 11 1 0 -0.705598 -1.284487 -0.373219 12 6 0 -1.882488 0.439273 0.135327 13 1 0 -1.827576 1.501943 0.247647 14 6 0 -3.077006 -0.156562 -0.098496 15 1 0 -3.131918 -1.219233 -0.210817 16 1 0 -3.965229 0.435667 -0.170789 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753040 1.3077881 1.2564105 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458655068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (AG) (AU) (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) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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=4914872. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547701466 A.U. after 12 cycles Convg = 0.4282D-08 -V/T = 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18335 -10.18335 -10.17590 -10.17577 -10.16764 Alpha occ. eigenvalues -- -10.16764 -0.81012 -0.76709 -0.71229 -0.62570 Alpha occ. eigenvalues -- -0.56938 -0.55063 -0.47175 -0.46425 -0.44507 Alpha occ. eigenvalues -- -0.41303 -0.39952 -0.37626 -0.35800 -0.34960 Alpha occ. eigenvalues -- -0.32033 -0.25036 -0.24737 Alpha virt. eigenvalues -- 0.01277 0.02468 0.11891 0.11962 0.12548 Alpha virt. eigenvalues -- 0.14381 0.15245 0.16335 0.18393 0.20360 Alpha virt. eigenvalues -- 0.20684 0.21285 0.25724 0.27878 0.31093 Alpha virt. eigenvalues -- 0.35045 0.35208 0.51348 0.54895 0.56336 Alpha virt. eigenvalues -- 0.56459 0.58345 0.60368 0.61910 0.63902 Alpha virt. eigenvalues -- 0.67198 0.68624 0.69573 0.70436 0.71410 Alpha virt. eigenvalues -- 0.76976 0.79502 0.82801 0.87569 0.88456 Alpha virt. eigenvalues -- 0.92842 0.93833 0.96346 0.97033 0.97808 Alpha virt. eigenvalues -- 0.99085 1.00548 1.03418 1.04466 1.15630 Alpha virt. eigenvalues -- 1.17619 1.23989 1.31020 1.32128 1.34336 Alpha virt. eigenvalues -- 1.66857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022700 0.378144 0.366412 0.625725 -0.047573 -0.039615 2 H 0.378144 0.583635 -0.039752 -0.041042 0.005610 -0.012373 3 H 0.366412 -0.039752 0.583942 -0.028214 -0.006856 0.004954 4 C 0.625725 -0.041042 -0.028214 4.896748 0.376092 0.339801 5 H -0.047573 0.005610 -0.006856 0.376092 0.601436 -0.052077 6 C -0.039615 -0.012373 0.004954 0.339801 -0.052077 5.118384 7 H -0.005696 0.004584 0.000153 -0.041638 0.004105 0.383628 8 H -0.003554 0.000689 -0.000198 -0.039607 0.001408 0.376989 9 C 0.002540 0.000303 -0.000181 -0.040136 -0.002965 0.307493 10 H 0.000478 0.000018 -0.000022 0.000206 0.000136 -0.044878 11 H 0.000189 0.000006 0.000009 -0.002218 0.003533 -0.042865 12 C -0.000187 0.000001 0.000002 0.004792 0.000249 -0.040136 13 H -0.000007 0.000000 0.000000 0.000249 0.000010 -0.002965 14 C 0.000003 0.000000 0.000000 -0.000187 -0.000007 0.002540 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000303 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000181 7 8 9 10 11 12 1 C -0.005696 -0.003554 0.002540 0.000478 0.000189 -0.000187 2 H 0.004584 0.000689 0.000303 0.000018 0.000006 0.000001 3 H 0.000153 -0.000198 -0.000181 -0.000022 0.000009 0.000002 4 C -0.041638 -0.039607 -0.040136 0.000206 -0.002218 0.004792 5 H 0.004105 0.001408 -0.002965 0.000136 0.003533 0.000249 6 C 0.383628 0.376989 0.307493 -0.044878 -0.042865 -0.040136 7 H 0.592384 -0.035982 -0.042865 -0.005611 0.005405 -0.002218 8 H -0.035982 0.591452 -0.044878 0.006182 -0.005611 0.000206 9 C -0.042865 -0.044878 5.118384 0.376989 0.383628 0.339801 10 H -0.005611 0.006182 0.376989 0.591452 -0.035982 -0.039607 11 H 0.005405 -0.005611 0.383628 -0.035982 0.592384 -0.041638 12 C -0.002218 0.000206 0.339801 -0.039607 -0.041638 4.896748 13 H 0.003533 0.000136 -0.052077 0.001408 0.004105 0.376092 14 C 0.000189 0.000478 -0.039615 -0.003554 -0.005696 0.625725 15 H 0.000006 0.000018 -0.012373 0.000689 0.004584 -0.041042 16 H 0.000009 -0.000022 0.004954 -0.000198 0.000153 -0.028214 13 14 15 16 1 C -0.000007 0.000003 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 0.000249 -0.000187 0.000001 0.000002 5 H 0.000010 -0.000007 0.000000 0.000000 6 C -0.002965 0.002540 0.000303 -0.000181 7 H 0.003533 0.000189 0.000006 0.000009 8 H 0.000136 0.000478 0.000018 -0.000022 9 C -0.052077 -0.039615 -0.012373 0.004954 10 H 0.001408 -0.003554 0.000689 -0.000198 11 H 0.004105 -0.005696 0.004584 0.000153 12 C 0.376092 0.625725 -0.041042 -0.028214 13 H 0.601436 -0.047573 0.005610 -0.006856 14 C -0.047573 5.022700 0.378144 0.366412 15 H 0.005610 0.378144 0.583635 -0.039752 16 H -0.006856 0.366412 -0.039752 0.583942 Mulliken atomic charges: 1 1 C -0.299559 2 H 0.120179 3 H 0.119751 4 C -0.050575 5 H 0.116897 6 C -0.299002 7 H 0.140014 8 H 0.152295 9 C -0.299002 10 H 0.152295 11 H 0.140014 12 C -0.050575 13 H 0.116897 14 C -0.299559 15 H 0.120179 16 H 0.119751 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059629 4 C 0.066322 6 C -0.006693 9 C -0.006693 12 C 0.066322 14 C -0.059629 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 947.2659 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= -39.2046 YY= -35.6067 ZZ= -40.6271 XY= -0.2770 XZ= 0.5157 YZ= 0.6273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7252 YY= 2.8728 ZZ= -2.1476 XY= -0.2770 XZ= 0.5157 YZ= 0.6273 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= -1092.5956 YYYY= -109.5189 ZZZZ= -62.4673 XXXY= -11.5916 XXXZ= 13.9020 YYYX= 0.1092 YYYZ= 2.6528 ZZZX= -0.7683 ZZZY= -0.7520 XXYY= -193.3894 XXZZ= -222.6676 YYZZ= -30.0333 XXYZ= 2.8192 YYXZ= 0.6177 ZZXY= 1.0225 N-N= 2.109458655068D+02 E-N=-9.648268139850D+02 KE= 2.333336777459D+02 Symmetry AG KE= 1.183007364967D+02 Symmetry AU KE= 1.150329412491D+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 -0.026477932 -0.023054873 -0.005347655 2 1 0.005110086 0.011074776 0.002280158 3 1 0.012546467 -0.001811265 0.001291446 4 6 0.015089451 0.043823399 0.004599734 5 1 -0.004409932 -0.012667374 -0.002853626 6 6 0.013086515 -0.045747163 0.010754355 7 1 0.002968940 0.016117454 0.007451307 8 1 -0.004101223 0.007254604 -0.018075487 9 6 -0.013086515 0.045747163 -0.010754355 10 1 0.004101223 -0.007254604 0.018075487 11 1 -0.002968940 -0.016117454 -0.007451307 12 6 -0.015089451 -0.043823399 -0.004599734 13 1 0.004409932 0.012667374 0.002853626 14 6 0.026477932 0.023054873 0.005347655 15 1 -0.005110086 -0.011074776 -0.002280158 16 1 -0.012546467 0.001811265 -0.001291446 ------------------------------------------------------------------- Cartesian Forces: Max 0.045747163 RMS 0.017120797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019766393 RMS 0.007940580 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=-1.45506096D-02 EMin= 2.36822613D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04919102 RMS(Int)= 0.00115970 Iteration 2 RMS(Cart)= 0.00142628 RMS(Int)= 0.00016105 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016105 ClnCor: largest displacement from symmetrization is 8.62D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 R2 2.02201 0.01150 0.00000 0.02974 0.02974 2.05175 R3 2.56096 -0.01415 0.00000 -0.02554 -0.02554 2.53542 R4 2.02201 0.01311 0.00000 0.03388 0.03388 2.05589 R5 2.91018 -0.00807 0.00000 -0.02692 -0.02692 2.88326 R6 2.02201 0.01767 0.00000 0.04568 0.04568 2.06768 R7 2.02201 0.01977 0.00000 0.05110 0.05110 2.07310 R8 2.91018 0.00812 0.00000 0.02708 0.02708 2.93725 R9 2.02201 0.01977 0.00000 0.05110 0.05110 2.07310 R10 2.02201 0.01767 0.00000 0.04568 0.04568 2.06768 R11 2.91018 -0.00807 0.00000 -0.02692 -0.02692 2.88326 R12 2.02201 0.01311 0.00000 0.03388 0.03388 2.05589 R13 2.56096 -0.01415 0.00000 -0.02554 -0.02554 2.53542 R14 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 R15 2.02201 0.01150 0.00000 0.02974 0.02974 2.05175 A1 2.09440 -0.00681 0.00000 -0.03901 -0.03901 2.05538 A2 2.09440 0.00257 0.00000 0.01471 0.01471 2.10910 A3 2.09440 0.00424 0.00000 0.02430 0.02430 2.11870 A4 2.09440 -0.00396 0.00000 -0.01107 -0.01107 2.08332 A5 2.09440 0.01584 0.00000 0.06755 0.06755 2.16194 A6 2.09440 -0.01188 0.00000 -0.05648 -0.05648 2.03792 A7 1.91063 -0.00446 0.00000 -0.01775 -0.01821 1.89242 A8 1.91063 -0.00239 0.00000 -0.00144 -0.00167 1.90896 A9 1.91063 0.01217 0.00000 0.06025 0.05992 1.97056 A10 1.91063 0.00012 0.00000 -0.02696 -0.02723 1.88341 A11 1.91063 -0.00166 0.00000 0.00001 -0.00012 1.91051 A12 1.91063 -0.00378 0.00000 -0.01412 -0.01451 1.89612 A13 1.91063 -0.00378 0.00000 -0.01412 -0.01451 1.89612 A14 1.91063 -0.00166 0.00000 0.00001 -0.00012 1.91051 A15 1.91063 0.01217 0.00000 0.06025 0.05992 1.97056 A16 1.91063 0.00012 0.00000 -0.02696 -0.02723 1.88341 A17 1.91063 -0.00239 0.00000 -0.00144 -0.00167 1.90896 A18 1.91063 -0.00446 0.00000 -0.01775 -0.01821 1.89242 A19 2.09440 -0.01188 0.00000 -0.05648 -0.05648 2.03792 A20 2.09440 0.01584 0.00000 0.06755 0.06755 2.16194 A21 2.09440 -0.00396 0.00000 -0.01107 -0.01107 2.08332 A22 2.09440 0.00257 0.00000 0.01471 0.01471 2.10910 A23 2.09440 0.00424 0.00000 0.02430 0.02430 2.11870 A24 2.09440 -0.00681 0.00000 -0.03901 -0.03901 2.05538 D1 3.14159 0.00034 0.00000 0.00759 0.00757 -3.13402 D2 0.00000 0.00041 0.00000 0.01055 0.01057 0.01057 D3 0.00000 0.00028 0.00000 0.00624 0.00622 0.00622 D4 -3.14159 0.00036 0.00000 0.00920 0.00922 -3.13236 D5 -0.52360 0.00292 0.00000 0.06432 0.06419 -0.45941 D6 1.57080 -0.00113 0.00000 0.01955 0.01949 1.59029 D7 -2.61799 0.00023 0.00000 0.03828 0.03852 -2.57947 D8 2.61799 0.00300 0.00000 0.06728 0.06712 2.68512 D9 -1.57080 -0.00105 0.00000 0.02251 0.02242 -1.54838 D10 0.52360 0.00031 0.00000 0.04124 0.04145 0.56505 D11 1.04720 -0.00221 0.00000 -0.02649 -0.02631 1.02089 D12 -1.04720 0.00098 0.00000 0.01517 0.01541 -1.03179 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00319 0.00000 -0.04166 -0.04171 -1.08891 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00098 0.00000 -0.01517 -0.01541 1.03179 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00319 0.00000 0.04166 0.04171 1.08891 D19 -1.04720 0.00221 0.00000 0.02649 0.02631 -1.02089 D20 -0.52360 -0.00031 0.00000 -0.04124 -0.04145 -0.56505 D21 2.61799 -0.00023 0.00000 -0.03828 -0.03852 2.57947 D22 1.57080 0.00105 0.00000 -0.02251 -0.02242 1.54838 D23 -1.57080 0.00113 0.00000 -0.01955 -0.01949 -1.59029 D24 -2.61799 -0.00300 0.00000 -0.06728 -0.06712 -2.68512 D25 0.52360 -0.00292 0.00000 -0.06432 -0.06419 0.45941 D26 0.00000 -0.00041 0.00000 -0.01055 -0.01057 -0.01057 D27 3.14159 -0.00036 0.00000 -0.00920 -0.00922 3.13236 D28 -3.14159 -0.00034 0.00000 -0.00759 -0.00757 3.13402 D29 0.00000 -0.00028 0.00000 -0.00624 -0.00622 -0.00622 Item Value Threshold Converged? Maximum Force 0.019766 0.000450 NO RMS Force 0.007941 0.000300 NO Maximum Displacement 0.155931 0.001800 NO RMS Displacement 0.048477 0.001200 NO Predicted change in Energy=-7.861498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.115098 0.153985 0.105426 2 1 0 3.214433 1.225112 0.252511 3 1 0 4.015048 -0.450415 0.165568 4 6 0 1.917401 -0.398399 -0.140559 5 1 0 1.844463 -1.475256 -0.277125 6 6 0 0.620029 0.397290 -0.248413 7 1 0 0.726083 1.313275 0.340598 8 1 0 0.455805 0.685669 -1.294053 9 6 0 -0.620029 -0.397290 0.248413 10 1 0 -0.455805 -0.685669 1.294053 11 1 0 -0.726083 -1.313275 -0.340598 12 6 0 -1.917401 0.398399 0.140559 13 1 0 -1.844463 1.475256 0.277125 14 6 0 -3.115098 -0.153985 -0.105426 15 1 0 -3.214433 -1.225112 -0.252511 16 1 0 -4.015048 0.450415 -0.165568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085731 0.000000 3 H 1.085738 1.859014 0.000000 4 C 1.341684 2.114848 2.120506 0.000000 5 H 2.101258 3.073974 2.440843 1.087930 0.000000 6 C 2.531753 2.768962 3.523654 1.525755 2.237519 7 H 2.665831 2.491470 3.736112 2.140229 3.067289 8 H 3.051732 3.208253 4.011158 2.154533 2.762627 9 C 3.778296 4.163568 4.636121 2.567070 2.740789 10 H 3.856061 4.266912 4.617072 2.787963 2.895390 11 H 4.135996 4.724707 4.845519 2.804464 2.576426 12 C 5.038553 5.199203 5.992917 3.926782 4.223347 13 H 5.135415 5.065137 6.168835 4.223347 4.756142 14 C 6.241367 6.487912 7.141449 5.038553 5.135415 15 H 6.487912 6.898476 7.282881 5.199203 5.065137 16 H 7.141449 7.282881 8.087249 5.992917 6.168835 6 7 8 9 10 6 C 0.000000 7 H 1.094172 0.000000 8 H 1.097039 1.771729 0.000000 9 C 1.554328 2.178657 2.170119 0.000000 10 H 2.170119 2.510321 3.067554 1.097039 0.000000 11 H 2.178657 3.077594 2.510321 1.094172 1.771729 12 C 2.567070 2.804464 2.787963 1.525755 2.154533 13 H 2.740789 2.576426 2.895390 2.237519 2.762627 14 C 3.778296 4.135996 3.856061 2.531753 3.051732 15 H 4.163568 4.724707 4.266912 2.768962 3.208253 16 H 4.636121 4.845519 4.617072 3.523654 4.011158 11 12 13 14 15 11 H 0.000000 12 C 2.140229 0.000000 13 H 3.067289 1.087930 0.000000 14 C 2.665831 1.341684 2.101258 0.000000 15 H 2.491470 2.114848 3.073974 1.085731 0.000000 16 H 3.736112 2.120506 2.440843 1.085738 1.859014 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 3.115098 0.153985 0.105426 2 1 0 3.214433 1.225112 0.252511 3 1 0 4.015048 -0.450415 0.165568 4 6 0 1.917401 -0.398399 -0.140559 5 1 0 1.844463 -1.475256 -0.277125 6 6 0 0.620029 0.397290 -0.248413 7 1 0 0.726083 1.313275 0.340598 8 1 0 0.455805 0.685669 -1.294053 9 6 0 -0.620029 -0.397290 0.248413 10 1 0 -0.455805 -0.685669 1.294053 11 1 0 -0.726083 -1.313275 -0.340598 12 6 0 -1.917401 0.398399 0.140559 13 1 0 -1.844463 1.475256 0.277125 14 6 0 -3.115098 -0.153985 -0.105426 15 1 0 -3.214433 -1.225112 -0.252511 16 1 0 -4.015048 0.450415 -0.165568 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0149549 1.2692268 1.2253700 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4046483027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914886. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556163691 A.U. after 12 cycles Convg = 0.2009D-08 -V/T = 2.0062 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 -0.005884469 -0.004941503 -0.000484827 2 1 0.002442834 0.000862547 0.000730665 3 1 0.000970051 0.001673411 -0.000026132 4 6 -0.001136995 0.008188801 0.001285694 5 1 -0.000959595 -0.001725001 -0.001576500 6 6 0.002921357 -0.011873598 0.003365467 7 1 -0.001031383 0.003674094 -0.001035067 8 1 -0.001035017 0.001578437 -0.001654153 9 6 -0.002921357 0.011873598 -0.003365467 10 1 0.001035017 -0.001578437 0.001654153 11 1 0.001031383 -0.003674094 0.001035067 12 6 0.001136995 -0.008188801 -0.001285694 13 1 0.000959595 0.001725001 0.001576500 14 6 0.005884469 0.004941503 0.000484827 15 1 -0.002442834 -0.000862547 -0.000730665 16 1 -0.000970051 -0.001673411 0.000026132 ------------------------------------------------------------------- Cartesian Forces: Max 0.011873598 RMS 0.003704883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006002396 RMS 0.001857685 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= -8.46D-03 DEPred=-7.86D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4971D-01 Trust test= 1.08D+00 RLast= 2.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03942 Eigenvalues --- 0.03943 0.05187 0.05306 0.09239 0.09278 Eigenvalues --- 0.12785 0.12843 0.14928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.20605 0.21997 Eigenvalues --- 0.22000 0.23099 0.27543 0.28519 0.29232 Eigenvalues --- 0.36776 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38595 Eigenvalues --- 0.53272 0.53930 RFO step: Lambda=-2.66843332D-03 EMin= 2.34242950D-03 Quartic linear search produced a step of 0.22523. Iteration 1 RMS(Cart)= 0.09586659 RMS(Int)= 0.00356321 Iteration 2 RMS(Cart)= 0.00468744 RMS(Int)= 0.00006077 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00006031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006031 ClnCor: largest displacement from symmetrization is 7.23D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 0.00117 0.00670 -0.00047 0.00622 2.05796 R2 2.05175 -0.00013 0.00670 -0.00465 0.00205 2.05379 R3 2.53542 -0.00316 -0.00575 -0.00340 -0.00915 2.52627 R4 2.05589 0.00197 0.00763 0.00150 0.00913 2.06502 R5 2.88326 -0.00600 -0.00606 -0.02127 -0.02733 2.85593 R6 2.06768 0.00242 0.01029 0.00125 0.01154 2.07922 R7 2.07310 0.00215 0.01151 -0.00038 0.01112 2.08423 R8 2.93725 -0.00447 0.00610 -0.02258 -0.01648 2.92077 R9 2.07310 0.00215 0.01151 -0.00038 0.01112 2.08423 R10 2.06768 0.00242 0.01029 0.00125 0.01154 2.07922 R11 2.88326 -0.00600 -0.00606 -0.02127 -0.02733 2.85593 R12 2.05589 0.00197 0.00763 0.00150 0.00913 2.06502 R13 2.53542 -0.00316 -0.00575 -0.00340 -0.00915 2.52627 R14 2.05174 0.00117 0.00670 -0.00047 0.00622 2.05796 R15 2.05175 -0.00013 0.00670 -0.00465 0.00205 2.05379 A1 2.05538 -0.00294 -0.00879 -0.01612 -0.02491 2.03047 A2 2.10910 0.00200 0.00331 0.01268 0.01599 2.12509 A3 2.11870 0.00094 0.00547 0.00345 0.00892 2.12762 A4 2.08332 -0.00060 -0.00249 0.00042 -0.00212 2.08121 A5 2.16194 0.00330 0.01521 0.00814 0.02331 2.18526 A6 2.03792 -0.00271 -0.01272 -0.00859 -0.02135 2.01656 A7 1.89242 0.00160 -0.00410 0.02363 0.01938 1.91180 A8 1.90896 0.00058 -0.00038 0.00513 0.00473 1.91369 A9 1.97056 -0.00117 0.01350 -0.01023 0.00314 1.97370 A10 1.88341 -0.00131 -0.00613 -0.01911 -0.02534 1.85806 A11 1.91051 -0.00010 -0.00003 -0.00015 -0.00035 1.91016 A12 1.89612 0.00037 -0.00327 0.00006 -0.00333 1.89279 A13 1.89612 0.00037 -0.00327 0.00006 -0.00333 1.89279 A14 1.91051 -0.00010 -0.00003 -0.00015 -0.00035 1.91016 A15 1.97056 -0.00117 0.01350 -0.01023 0.00314 1.97370 A16 1.88341 -0.00131 -0.00613 -0.01911 -0.02534 1.85806 A17 1.90896 0.00058 -0.00038 0.00513 0.00473 1.91369 A18 1.89242 0.00160 -0.00410 0.02363 0.01938 1.91180 A19 2.03792 -0.00271 -0.01272 -0.00859 -0.02135 2.01656 A20 2.16194 0.00330 0.01521 0.00814 0.02331 2.18526 A21 2.08332 -0.00060 -0.00249 0.00042 -0.00212 2.08121 A22 2.10910 0.00200 0.00331 0.01268 0.01599 2.12509 A23 2.11870 0.00094 0.00547 0.00345 0.00892 2.12762 A24 2.05538 -0.00294 -0.00879 -0.01612 -0.02491 2.03047 D1 -3.13402 0.00011 0.00170 -0.00066 0.00100 -3.13303 D2 0.01057 0.00033 0.00238 0.01557 0.01800 0.02857 D3 0.00622 0.00022 0.00140 0.00387 0.00522 0.01144 D4 -3.13236 0.00043 0.00208 0.02009 0.02222 -3.11015 D5 -0.45941 0.00083 0.01446 0.16349 0.17800 -0.28140 D6 1.59029 0.00050 0.00439 0.15691 0.16130 1.75159 D7 -2.57947 0.00060 0.00868 0.15379 0.16251 -2.41697 D8 2.68512 0.00104 0.01512 0.17931 0.19442 2.87953 D9 -1.54838 0.00070 0.00505 0.17273 0.17771 -1.37066 D10 0.56505 0.00080 0.00934 0.16961 0.17892 0.74397 D11 1.02089 -0.00023 -0.00592 0.00015 -0.00571 1.01519 D12 -1.03179 0.00119 0.00347 0.02318 0.02668 -1.00511 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.08891 -0.00142 -0.00940 -0.02302 -0.03239 -1.12130 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03179 -0.00119 -0.00347 -0.02318 -0.02668 1.00511 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.08891 0.00142 0.00940 0.02302 0.03239 1.12130 D19 -1.02089 0.00023 0.00592 -0.00015 0.00571 -1.01519 D20 -0.56505 -0.00080 -0.00934 -0.16961 -0.17892 -0.74397 D21 2.57947 -0.00060 -0.00868 -0.15379 -0.16251 2.41697 D22 1.54838 -0.00070 -0.00505 -0.17273 -0.17771 1.37066 D23 -1.59029 -0.00050 -0.00439 -0.15691 -0.16130 -1.75159 D24 -2.68512 -0.00104 -0.01512 -0.17931 -0.19442 -2.87953 D25 0.45941 -0.00083 -0.01446 -0.16349 -0.17800 0.28140 D26 -0.01057 -0.00033 -0.00238 -0.01557 -0.01800 -0.02857 D27 3.13236 -0.00043 -0.00208 -0.02009 -0.02222 3.11015 D28 3.13402 -0.00011 -0.00170 0.00066 -0.00100 3.13303 D29 -0.00622 -0.00022 -0.00140 -0.00387 -0.00522 -0.01144 Item Value Threshold Converged? Maximum Force 0.006002 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.271023 0.001800 NO RMS Displacement 0.096067 0.001200 NO Predicted change in Energy=-1.889965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.082714 0.143705 0.141234 2 1 0 3.189303 1.200096 0.383409 3 1 0 3.989934 -0.453546 0.178929 4 6 0 1.900571 -0.387066 -0.187351 5 1 0 1.839214 -1.454092 -0.414996 6 6 0 0.602748 0.379003 -0.300459 7 1 0 0.706851 1.354776 0.197179 8 1 0 0.388313 0.590608 -1.361442 9 6 0 -0.602748 -0.379003 0.300459 10 1 0 -0.388313 -0.590608 1.361442 11 1 0 -0.706851 -1.354776 -0.197179 12 6 0 -1.900571 0.387066 0.187351 13 1 0 -1.839214 1.454092 0.414996 14 6 0 -3.082714 -0.143705 -0.141234 15 1 0 -3.189303 -1.200096 -0.383409 16 1 0 -3.989934 0.453546 -0.178929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089024 0.000000 3 H 1.086820 1.848608 0.000000 4 C 1.336842 2.122659 2.122267 0.000000 5 H 2.099676 3.083003 2.445288 1.092763 0.000000 6 C 2.529958 2.798596 3.520792 1.511291 2.214093 7 H 2.667310 2.494229 3.748198 2.146356 3.089780 8 H 3.117299 3.355820 4.053970 2.149712 2.679865 9 C 3.725749 4.108539 4.594894 2.550417 2.762403 10 H 3.751820 4.118557 4.537198 2.771133 2.977115 11 H 4.089104 4.695154 4.797235 2.781224 2.557295 12 C 4.989437 5.158128 5.950189 3.897225 4.211731 13 H 5.100729 5.035028 6.137897 4.211731 4.762065 14 C 6.178583 6.435779 7.086667 4.989437 5.100729 15 H 6.435779 6.858248 7.239821 5.158128 5.035028 16 H 7.086667 7.239821 8.039226 5.950189 6.137897 6 7 8 9 10 6 C 0.000000 7 H 1.100278 0.000000 8 H 1.102925 1.764856 0.000000 9 C 1.545606 2.175249 2.164316 0.000000 10 H 2.164316 2.517819 3.067982 1.102925 0.000000 11 H 2.175249 3.081516 2.517819 1.100278 1.764856 12 C 2.550417 2.781224 2.771133 1.511291 2.149712 13 H 2.762403 2.557295 2.977115 2.214093 2.679865 14 C 3.725749 4.089104 3.751820 2.529958 3.117299 15 H 4.108539 4.695154 4.118557 2.798596 3.355820 16 H 4.594894 4.797235 4.537198 3.520792 4.053970 11 12 13 14 15 11 H 0.000000 12 C 2.146356 0.000000 13 H 3.089780 1.092763 0.000000 14 C 2.667310 1.336842 2.099676 0.000000 15 H 2.494229 2.122659 3.083003 1.089024 0.000000 16 H 3.748198 2.122267 2.445288 1.086820 1.848608 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 3.082714 0.143705 0.141234 2 1 0 3.189303 1.200096 0.383409 3 1 0 3.989934 -0.453546 0.178929 4 6 0 1.900571 -0.387066 -0.187351 5 1 0 1.839214 -1.454092 -0.414996 6 6 0 0.602748 0.379003 -0.300459 7 1 0 0.706851 1.354776 0.197179 8 1 0 0.388313 0.590608 -1.361442 9 6 0 -0.602748 -0.379003 0.300459 10 1 0 -0.388313 -0.590608 1.361442 11 1 0 -0.706851 -1.354776 -0.197179 12 6 0 -1.900571 0.387066 0.187351 13 1 0 -1.839214 1.454092 0.414996 14 6 0 -3.082714 -0.143705 -0.141234 15 1 0 -3.189303 -1.200096 -0.383409 16 1 0 -3.989934 0.453546 -0.178929 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3584232 1.2885615 1.2517353 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2182804239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (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) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914886. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558349386 A.U. after 12 cycles Convg = 0.5464D-08 -V/T = 2.0061 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 0.001419520 0.000581821 0.001337754 2 1 0.000101079 -0.000817191 -0.000294291 3 1 -0.000479406 0.000411878 0.000351418 4 6 -0.002020327 -0.000494394 -0.001441736 5 1 0.000257523 0.000816022 -0.000703245 6 6 0.001265762 0.000861913 0.000046254 7 1 0.000024675 -0.000266596 -0.001212654 8 1 0.000034690 -0.000581117 0.000765117 9 6 -0.001265762 -0.000861913 -0.000046254 10 1 -0.000034690 0.000581117 -0.000765117 11 1 -0.000024675 0.000266596 0.001212654 12 6 0.002020327 0.000494394 0.001441736 13 1 -0.000257523 -0.000816022 0.000703245 14 6 -0.001419520 -0.000581821 -0.001337754 15 1 -0.000101079 0.000817191 0.000294291 16 1 0.000479406 -0.000411878 -0.000351418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020327 RMS 0.000863036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001332013 RMS 0.000522715 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= -2.19D-03 DEPred=-1.89D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.21D-01 DXNew= 8.4853D-01 1.8615D+00 Trust test= 1.16D+00 RLast= 6.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00237 0.00237 0.01255 0.01289 Eigenvalues --- 0.02681 0.02681 0.02681 0.02747 0.03842 Eigenvalues --- 0.03863 0.05212 0.05290 0.09289 0.09407 Eigenvalues --- 0.12838 0.12896 0.15268 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16049 0.20773 0.21944 Eigenvalues --- 0.22000 0.23058 0.27393 0.28519 0.30874 Eigenvalues --- 0.37135 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37330 0.39072 Eigenvalues --- 0.53930 0.54519 RFO step: Lambda=-1.04899422D-03 EMin= 1.51467786D-03 Quartic linear search produced a step of 0.54971. Iteration 1 RMS(Cart)= 0.10840717 RMS(Int)= 0.01385088 Iteration 2 RMS(Cart)= 0.01847361 RMS(Int)= 0.00013227 Iteration 3 RMS(Cart)= 0.00017359 RMS(Int)= 0.00003722 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003722 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00085 0.00342 -0.00422 -0.00080 2.05716 R2 2.05379 -0.00061 0.00112 -0.00208 -0.00096 2.05283 R3 2.52627 0.00133 -0.00503 0.00549 0.00046 2.52672 R4 2.06502 -0.00066 0.00502 -0.00429 0.00073 2.06575 R5 2.85593 -0.00093 -0.01502 0.00302 -0.01200 2.84392 R6 2.07922 -0.00078 0.00634 -0.00514 0.00121 2.08043 R7 2.08423 -0.00085 0.00611 -0.00512 0.00099 2.08522 R8 2.92077 0.00117 -0.00906 0.01142 0.00236 2.92313 R9 2.08423 -0.00085 0.00611 -0.00512 0.00099 2.08522 R10 2.07922 -0.00078 0.00634 -0.00514 0.00121 2.08043 R11 2.85593 -0.00093 -0.01502 0.00302 -0.01200 2.84392 R12 2.06502 -0.00066 0.00502 -0.00429 0.00073 2.06575 R13 2.52627 0.00133 -0.00503 0.00549 0.00046 2.52672 R14 2.05796 -0.00085 0.00342 -0.00422 -0.00080 2.05716 R15 2.05379 -0.00061 0.00112 -0.00208 -0.00096 2.05283 A1 2.03047 -0.00023 -0.01369 0.00443 -0.00928 2.02120 A2 2.12509 0.00010 0.00879 -0.00355 0.00524 2.13033 A3 2.12762 0.00013 0.00490 -0.00086 0.00403 2.13165 A4 2.08121 -0.00017 -0.00116 -0.00067 -0.00192 2.07929 A5 2.18526 0.00025 0.01282 -0.00344 0.00929 2.19454 A6 2.01656 -0.00007 -0.01174 0.00461 -0.00722 2.00935 A7 1.91180 0.00022 0.01066 -0.00290 0.00771 1.91952 A8 1.91369 -0.00009 0.00260 -0.00433 -0.00171 1.91197 A9 1.97370 -0.00029 0.00173 -0.00044 0.00124 1.97493 A10 1.85806 -0.00020 -0.01393 0.00354 -0.01040 1.84766 A11 1.91016 0.00016 -0.00019 0.00314 0.00283 1.91299 A12 1.89279 0.00021 -0.00183 0.00130 -0.00055 1.89224 A13 1.89279 0.00021 -0.00183 0.00130 -0.00055 1.89224 A14 1.91016 0.00016 -0.00019 0.00314 0.00283 1.91299 A15 1.97370 -0.00029 0.00173 -0.00044 0.00124 1.97493 A16 1.85806 -0.00020 -0.01393 0.00354 -0.01040 1.84766 A17 1.91369 -0.00009 0.00260 -0.00433 -0.00171 1.91197 A18 1.91180 0.00022 0.01066 -0.00290 0.00771 1.91952 A19 2.01656 -0.00007 -0.01174 0.00461 -0.00722 2.00935 A20 2.18526 0.00025 0.01282 -0.00344 0.00929 2.19454 A21 2.08121 -0.00017 -0.00116 -0.00067 -0.00192 2.07929 A22 2.12509 0.00010 0.00879 -0.00355 0.00524 2.13033 A23 2.12762 0.00013 0.00490 -0.00086 0.00403 2.13165 A24 2.03047 -0.00023 -0.01369 0.00443 -0.00928 2.02120 D1 -3.13303 0.00000 0.00055 0.00699 0.00752 -3.12550 D2 0.02857 -0.00024 0.00989 -0.02452 -0.01462 0.01395 D3 0.01144 -0.00017 0.00287 -0.00321 -0.00035 0.01109 D4 -3.11015 -0.00042 0.01221 -0.03471 -0.02249 -3.13264 D5 -0.28140 0.00083 0.09785 0.14926 0.24716 -0.03424 D6 1.75159 0.00067 0.08867 0.14937 0.23803 1.98962 D7 -2.41697 0.00067 0.08933 0.14764 0.23694 -2.18002 D8 2.87953 0.00060 0.10687 0.11884 0.22575 3.10529 D9 -1.37066 0.00043 0.09769 0.11895 0.21663 -1.15403 D10 0.74397 0.00044 0.09836 0.11722 0.21554 0.95951 D11 1.01519 0.00016 -0.00314 0.00487 0.00175 1.01694 D12 -1.00511 0.00020 0.01467 -0.00175 0.01291 -0.99220 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12130 -0.00004 -0.01780 0.00662 -0.01116 -1.13245 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00511 -0.00020 -0.01467 0.00175 -0.01291 0.99220 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12130 0.00004 0.01780 -0.00662 0.01116 1.13245 D19 -1.01519 -0.00016 0.00314 -0.00487 -0.00175 -1.01694 D20 -0.74397 -0.00044 -0.09836 -0.11722 -0.21554 -0.95951 D21 2.41697 -0.00067 -0.08933 -0.14764 -0.23694 2.18002 D22 1.37066 -0.00043 -0.09769 -0.11895 -0.21663 1.15403 D23 -1.75159 -0.00067 -0.08867 -0.14937 -0.23803 -1.98962 D24 -2.87953 -0.00060 -0.10687 -0.11884 -0.22575 -3.10529 D25 0.28140 -0.00083 -0.09785 -0.14926 -0.24716 0.03424 D26 -0.02857 0.00024 -0.00989 0.02452 0.01462 -0.01395 D27 3.11015 0.00042 -0.01221 0.03471 0.02249 3.13264 D28 3.13303 0.00000 -0.00055 -0.00699 -0.00752 3.12550 D29 -0.01144 0.00017 -0.00287 0.00321 0.00035 -0.01109 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.348640 0.001800 NO RMS Displacement 0.125475 0.001200 NO Predicted change in Energy=-1.256555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.037424 0.128225 0.181023 2 1 0 3.114942 1.154806 0.534826 3 1 0 3.952185 -0.456282 0.221535 4 6 0 1.886705 -0.382121 -0.269741 5 1 0 1.859538 -1.423996 -0.599488 6 6 0 0.578384 0.354638 -0.371342 7 1 0 0.692529 1.379060 0.015371 8 1 0 0.296894 0.462564 -1.432810 9 6 0 -0.578384 -0.354638 0.371342 10 1 0 -0.296894 -0.462564 1.432810 11 1 0 -0.692529 -1.379060 -0.015371 12 6 0 -1.886705 0.382121 0.269741 13 1 0 -1.859538 1.423996 0.599488 14 6 0 -3.037424 -0.128225 -0.181023 15 1 0 -3.114942 -1.154806 -0.534826 16 1 0 -3.952185 0.456282 -0.221535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088602 0.000000 3 H 1.086313 1.842480 0.000000 4 C 1.337085 2.125568 2.124397 0.000000 5 H 2.099048 3.084303 2.447391 1.093149 0.000000 6 C 2.530465 2.809900 3.520175 1.504939 2.203848 7 H 2.662812 2.487611 3.746511 2.146882 3.097917 8 H 3.197929 3.506021 4.116102 2.143297 2.587545 9 C 3.652868 3.993219 4.534184 2.547234 2.833637 10 H 3.610219 3.881093 4.418359 2.770064 3.115250 11 H 4.027782 4.606520 4.741414 2.776876 2.618445 12 C 4.931469 5.067917 5.898973 3.887638 4.248759 13 H 5.082753 4.982177 6.120001 4.248759 4.835300 14 C 6.091029 6.325363 7.008874 4.931469 5.082753 15 H 6.325363 6.729778 7.141729 5.067917 4.982177 16 H 7.008874 7.141729 7.969200 5.898973 6.120001 6 7 8 9 10 6 C 0.000000 7 H 1.100917 0.000000 8 H 1.103449 1.758898 0.000000 9 C 1.546855 2.178909 2.165385 0.000000 10 H 2.165385 2.525801 3.069239 1.103449 0.000000 11 H 2.178909 3.086512 2.525801 1.100917 1.758898 12 C 2.547234 2.776876 2.770064 1.504939 2.143297 13 H 2.833637 2.618445 3.115250 2.203848 2.587545 14 C 3.652868 4.027782 3.610219 2.530465 3.197929 15 H 3.993219 4.606520 3.881093 2.809900 3.506021 16 H 4.534184 4.741414 4.418359 3.520175 4.116102 11 12 13 14 15 11 H 0.000000 12 C 2.146882 0.000000 13 H 3.097917 1.093149 0.000000 14 C 2.662812 1.337085 2.099048 0.000000 15 H 2.487611 2.125568 3.084303 1.088602 0.000000 16 H 3.746511 2.124397 2.447391 1.086313 1.842480 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 3.037424 0.128225 0.181023 2 1 0 3.114942 1.154806 0.534826 3 1 0 3.952185 -0.456282 0.221535 4 6 0 1.886705 -0.382121 -0.269741 5 1 0 1.859538 -1.423996 -0.599488 6 6 0 0.578384 0.354638 -0.371342 7 1 0 0.692529 1.379060 0.015371 8 1 0 0.296894 0.462564 -1.432810 9 6 0 -0.578384 -0.354638 0.371342 10 1 0 -0.296894 -0.462564 1.432810 11 1 0 -0.692529 -1.379060 -0.015371 12 6 0 -1.886705 0.382121 0.269741 13 1 0 -1.859538 1.423996 0.599488 14 6 0 -3.037424 -0.128225 -0.181023 15 1 0 -3.114942 -1.154806 -0.534826 16 1 0 -3.952185 0.456282 -0.221535 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0009034 1.3120062 1.2870299 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7817908240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (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) (AU) (AG) (AU) (AG) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559480591 A.U. after 12 cycles Convg = 0.1386D-08 -V/T = 2.0060 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 0.001385003 0.001120345 0.001628571 2 1 -0.000639115 -0.000169483 -0.000764405 3 1 -0.000460901 -0.000419859 -0.000121415 4 6 -0.000141484 -0.002702032 -0.000531904 5 1 0.000505876 0.000831064 -0.000268659 6 6 0.000309995 0.004958283 -0.002541051 7 1 0.000225280 -0.001258582 0.000205426 8 1 -0.000124087 -0.001063692 0.001246625 9 6 -0.000309995 -0.004958283 0.002541051 10 1 0.000124087 0.001063692 -0.001246625 11 1 -0.000225280 0.001258582 -0.000205426 12 6 0.000141484 0.002702032 0.000531904 13 1 -0.000505876 -0.000831064 0.000268659 14 6 -0.001385003 -0.001120345 -0.001628571 15 1 0.000639115 0.000169483 0.000764405 16 1 0.000460901 0.000419859 0.000121415 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958283 RMS 0.001463284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001940332 RMS 0.000628856 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= -1.13D-03 DEPred=-1.26D-03 R= 9.00D-01 SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.3997D+00 Trust test= 9.00D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00185 0.00237 0.00237 0.01257 0.01298 Eigenvalues --- 0.02681 0.02681 0.02708 0.02723 0.03827 Eigenvalues --- 0.03828 0.05277 0.05397 0.09319 0.09486 Eigenvalues --- 0.12861 0.12972 0.15717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16061 0.21220 0.21922 Eigenvalues --- 0.22000 0.23109 0.27485 0.28519 0.30953 Eigenvalues --- 0.37165 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37284 0.38590 Eigenvalues --- 0.53930 0.54209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.97223585D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27298 -0.27298 Iteration 1 RMS(Cart)= 0.05464582 RMS(Int)= 0.00106111 Iteration 2 RMS(Cart)= 0.00144913 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001447 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05716 -0.00045 -0.00022 -0.00100 -0.00122 2.05594 R2 2.05283 -0.00017 -0.00026 -0.00026 -0.00052 2.05232 R3 2.52672 0.00070 0.00013 0.00100 0.00113 2.52785 R4 2.06575 -0.00072 0.00020 -0.00208 -0.00188 2.06387 R5 2.84392 0.00122 -0.00328 0.00634 0.00306 2.84698 R6 2.08043 -0.00108 0.00033 -0.00325 -0.00292 2.07751 R7 2.08522 -0.00127 0.00027 -0.00390 -0.00363 2.08159 R8 2.92313 0.00194 0.00064 0.00706 0.00770 2.93084 R9 2.08522 -0.00127 0.00027 -0.00390 -0.00363 2.08159 R10 2.08043 -0.00108 0.00033 -0.00325 -0.00292 2.07751 R11 2.84392 0.00122 -0.00328 0.00634 0.00306 2.84698 R12 2.06575 -0.00072 0.00020 -0.00208 -0.00188 2.06387 R13 2.52672 0.00070 0.00013 0.00100 0.00113 2.52785 R14 2.05716 -0.00045 -0.00022 -0.00100 -0.00122 2.05594 R15 2.05283 -0.00017 -0.00026 -0.00026 -0.00052 2.05232 A1 2.02120 0.00092 -0.00253 0.00771 0.00515 2.02634 A2 2.13033 -0.00061 0.00143 -0.00493 -0.00354 2.12679 A3 2.13165 -0.00031 0.00110 -0.00271 -0.00164 2.13001 A4 2.07929 0.00024 -0.00052 0.00097 0.00042 2.07972 A5 2.19454 -0.00122 0.00254 -0.00754 -0.00502 2.18952 A6 2.00935 0.00098 -0.00197 0.00659 0.00460 2.01395 A7 1.91952 -0.00004 0.00211 -0.00306 -0.00098 1.91854 A8 1.91197 0.00037 -0.00047 0.00341 0.00293 1.91490 A9 1.97493 -0.00056 0.00034 -0.00584 -0.00552 1.96941 A10 1.84766 0.00045 -0.00284 0.01209 0.00925 1.85691 A11 1.91299 0.00012 0.00077 -0.00155 -0.00079 1.91220 A12 1.89224 -0.00027 -0.00015 -0.00382 -0.00397 1.88827 A13 1.89224 -0.00027 -0.00015 -0.00382 -0.00397 1.88827 A14 1.91299 0.00012 0.00077 -0.00155 -0.00079 1.91220 A15 1.97493 -0.00056 0.00034 -0.00584 -0.00552 1.96941 A16 1.84766 0.00045 -0.00284 0.01209 0.00925 1.85691 A17 1.91197 0.00037 -0.00047 0.00341 0.00293 1.91490 A18 1.91952 -0.00004 0.00211 -0.00306 -0.00098 1.91854 A19 2.00935 0.00098 -0.00197 0.00659 0.00460 2.01395 A20 2.19454 -0.00122 0.00254 -0.00754 -0.00502 2.18952 A21 2.07929 0.00024 -0.00052 0.00097 0.00042 2.07972 A22 2.13033 -0.00061 0.00143 -0.00493 -0.00354 2.12679 A23 2.13165 -0.00031 0.00110 -0.00271 -0.00164 2.13001 A24 2.02120 0.00092 -0.00253 0.00771 0.00515 2.02634 D1 -3.12550 -0.00045 0.00205 -0.02311 -0.02105 3.13664 D2 0.01395 -0.00044 -0.00399 -0.01558 -0.01957 -0.00562 D3 0.01109 -0.00011 -0.00010 -0.00482 -0.00491 0.00618 D4 -3.13264 -0.00010 -0.00614 0.00270 -0.00344 -3.13608 D5 -0.03424 -0.00015 0.06747 0.02946 0.09693 0.06268 D6 1.98962 0.00058 0.06498 0.04428 0.10926 2.09888 D7 -2.18002 0.00012 0.06468 0.03790 0.10257 -2.07745 D8 3.10529 -0.00015 0.06163 0.03671 0.09835 -3.07955 D9 -1.15403 0.00058 0.05914 0.05154 0.11068 -1.04335 D10 0.95951 0.00012 0.05884 0.04516 0.10399 1.06350 D11 1.01694 0.00009 0.00048 0.00221 0.00267 1.01961 D12 -0.99220 -0.00035 0.00352 -0.00924 -0.00571 -0.99791 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.13245 0.00045 -0.00305 0.01144 0.00838 -1.12407 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.99220 0.00035 -0.00352 0.00924 0.00571 0.99791 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.13245 -0.00045 0.00305 -0.01144 -0.00838 1.12407 D19 -1.01694 -0.00009 -0.00048 -0.00221 -0.00267 -1.01961 D20 -0.95951 -0.00012 -0.05884 -0.04516 -0.10399 -1.06350 D21 2.18002 -0.00012 -0.06468 -0.03790 -0.10257 2.07745 D22 1.15403 -0.00058 -0.05914 -0.05154 -0.11068 1.04335 D23 -1.98962 -0.00058 -0.06498 -0.04428 -0.10926 -2.09888 D24 -3.10529 0.00015 -0.06163 -0.03671 -0.09835 3.07955 D25 0.03424 0.00015 -0.06747 -0.02946 -0.09693 -0.06268 D26 -0.01395 0.00044 0.00399 0.01558 0.01957 0.00562 D27 3.13264 0.00010 0.00614 -0.00270 0.00344 3.13608 D28 3.12550 0.00045 -0.00205 0.02311 0.02105 -3.13664 D29 -0.01109 0.00011 0.00010 0.00482 0.00491 -0.00618 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.157649 0.001800 NO RMS Displacement 0.054772 0.001200 NO Predicted change in Energy=-1.972691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012152 0.118045 0.202428 2 1 0 3.066166 1.133738 0.588567 3 1 0 3.932087 -0.457815 0.242242 4 6 0 1.880769 -0.385897 -0.302949 5 1 0 1.877407 -1.409820 -0.682912 6 6 0 0.566704 0.344253 -0.402100 7 1 0 0.686849 1.380579 -0.055382 8 1 0 0.253156 0.403542 -1.456396 9 6 0 -0.566704 -0.344253 0.402100 10 1 0 -0.253156 -0.403542 1.456396 11 1 0 -0.686849 -1.380579 0.055382 12 6 0 -1.880769 0.385897 0.302949 13 1 0 -1.877407 1.409820 0.682912 14 6 0 -3.012152 -0.118045 -0.202428 15 1 0 -3.066166 -1.133738 -0.588567 16 1 0 -3.932087 0.457815 -0.242242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087958 0.000000 3 H 1.086040 1.844668 0.000000 4 C 1.337681 2.123501 2.123749 0.000000 5 H 2.099011 3.082125 2.446209 1.092155 0.000000 6 C 2.529197 2.802146 3.519133 1.506558 2.207617 7 H 2.658475 2.477247 3.741637 2.146432 3.097991 8 H 3.231913 3.553601 4.142685 2.145408 2.554359 9 C 3.614110 3.926445 4.503062 2.547342 2.878604 10 H 3.536485 3.759556 4.358140 2.765727 3.182536 11 H 3.993758 4.548758 4.713914 2.776771 2.668584 12 C 4.901278 5.011289 5.874082 3.887409 4.280235 13 H 5.080091 4.952175 6.118208 4.280235 4.890243 14 C 6.042506 6.256084 6.966752 4.901278 5.080091 15 H 6.256084 6.643237 7.079737 5.011289 4.952175 16 H 6.966752 7.079737 7.932109 5.874082 6.118208 6 7 8 9 10 6 C 0.000000 7 H 1.099372 0.000000 8 H 1.101530 1.762251 0.000000 9 C 1.550932 2.180764 2.164573 0.000000 10 H 2.164573 2.520352 3.064652 1.101530 0.000000 11 H 2.180764 3.085986 2.520352 1.099372 1.762251 12 C 2.547342 2.776771 2.765727 1.506558 2.145408 13 H 2.878604 2.668584 3.182536 2.207617 2.554359 14 C 3.614110 3.993758 3.536485 2.529197 3.231913 15 H 3.926445 4.548758 3.759556 2.802146 3.553601 16 H 4.503062 4.713914 4.358140 3.519133 4.142685 11 12 13 14 15 11 H 0.000000 12 C 2.146432 0.000000 13 H 3.097991 1.092155 0.000000 14 C 2.658475 1.337681 2.099011 0.000000 15 H 2.477247 2.123501 3.082125 1.087958 0.000000 16 H 3.741637 2.123749 2.446209 1.086040 1.844668 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 3.012152 0.118045 0.202428 2 1 0 3.066166 1.133738 0.588567 3 1 0 3.932087 -0.457815 0.242242 4 6 0 1.880769 -0.385897 -0.302949 5 1 0 1.877407 -1.409820 -0.682912 6 6 0 0.566704 0.344253 -0.402100 7 1 0 0.686849 1.380579 -0.055382 8 1 0 0.253156 0.403542 -1.456396 9 6 0 -0.566704 -0.344253 0.402100 10 1 0 -0.253156 -0.403542 1.456396 11 1 0 -0.686849 -1.380579 0.055382 12 6 0 -1.880769 0.385897 0.302949 13 1 0 -1.877407 1.409820 0.682912 14 6 0 -3.012152 -0.118045 -0.202428 15 1 0 -3.066166 -1.133738 -0.588567 16 1 0 -3.932087 0.457815 -0.242242 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3106884 1.3256368 1.3052657 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0010703151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559684134 A.U. after 11 cycles Convg = 0.9887D-08 -V/T = 2.0060 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 0.000686630 0.000625324 0.000122843 2 1 -0.000302790 -0.000033014 -0.000010848 3 1 -0.000177230 -0.000256610 0.000174661 4 6 0.000025437 -0.000864249 -0.000837301 5 1 0.000010619 0.000115965 0.000346926 6 6 0.000609186 0.002009179 -0.001500229 7 1 0.000043534 -0.000522736 0.000284823 8 1 0.000046616 -0.000301991 0.000606924 9 6 -0.000609186 -0.002009179 0.001500229 10 1 -0.000046616 0.000301991 -0.000606924 11 1 -0.000043534 0.000522736 -0.000284823 12 6 -0.000025437 0.000864249 0.000837301 13 1 -0.000010619 -0.000115965 -0.000346926 14 6 -0.000686630 -0.000625324 -0.000122843 15 1 0.000302790 0.000033014 0.000010848 16 1 0.000177230 0.000256610 -0.000174661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009179 RMS 0.000650557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001456114 RMS 0.000308967 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= -2.04D-04 DEPred=-1.97D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 3.63D-01 DXNew= 2.4000D+00 1.0888D+00 Trust test= 1.03D+00 RLast= 3.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01255 0.01361 Eigenvalues --- 0.02641 0.02681 0.02682 0.02906 0.03853 Eigenvalues --- 0.03882 0.05057 0.05303 0.09243 0.09333 Eigenvalues --- 0.12814 0.12868 0.14941 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16045 0.20389 0.21936 Eigenvalues --- 0.22000 0.22799 0.27545 0.28519 0.29697 Eigenvalues --- 0.36795 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37303 0.38431 Eigenvalues --- 0.53930 0.54040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.78998885D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11077 -0.18842 0.07765 Iteration 1 RMS(Cart)= 0.00635394 RMS(Int)= 0.00004297 Iteration 2 RMS(Cart)= 0.00006059 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 ClnCor: largest displacement from symmetrization is 3.28D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05594 -0.00005 -0.00007 -0.00023 -0.00030 2.05564 R2 2.05232 -0.00001 0.00002 -0.00020 -0.00018 2.05213 R3 2.52785 0.00041 0.00009 0.00085 0.00094 2.52879 R4 2.06387 -0.00023 -0.00026 -0.00071 -0.00098 2.06290 R5 2.84698 0.00040 0.00127 0.00101 0.00229 2.84927 R6 2.07751 -0.00040 -0.00042 -0.00122 -0.00164 2.07587 R7 2.08159 -0.00061 -0.00048 -0.00189 -0.00237 2.07922 R8 2.93084 0.00146 0.00067 0.00502 0.00569 2.93653 R9 2.08159 -0.00061 -0.00048 -0.00189 -0.00237 2.07922 R10 2.07751 -0.00040 -0.00042 -0.00122 -0.00164 2.07587 R11 2.84698 0.00040 0.00127 0.00101 0.00229 2.84927 R12 2.06387 -0.00023 -0.00026 -0.00071 -0.00098 2.06290 R13 2.52785 0.00041 0.00009 0.00085 0.00094 2.52879 R14 2.05594 -0.00005 -0.00007 -0.00023 -0.00030 2.05564 R15 2.05232 -0.00001 0.00002 -0.00020 -0.00018 2.05213 A1 2.02634 0.00034 0.00129 0.00195 0.00322 2.02956 A2 2.12679 -0.00025 -0.00080 -0.00138 -0.00220 2.12459 A3 2.13001 -0.00008 -0.00050 -0.00045 -0.00097 2.12903 A4 2.07972 0.00021 0.00020 0.00091 0.00106 2.08078 A5 2.18952 -0.00059 -0.00128 -0.00276 -0.00408 2.18544 A6 2.01395 0.00038 0.00107 0.00184 0.00287 2.01681 A7 1.91854 -0.00001 -0.00071 -0.00057 -0.00129 1.91725 A8 1.91490 0.00015 0.00046 0.00146 0.00192 1.91682 A9 1.96941 -0.00020 -0.00071 -0.00213 -0.00284 1.96657 A10 1.85691 0.00020 0.00183 0.00365 0.00548 1.86239 A11 1.91220 -0.00003 -0.00031 -0.00135 -0.00167 1.91053 A12 1.88827 -0.00009 -0.00040 -0.00071 -0.00110 1.88717 A13 1.88827 -0.00009 -0.00040 -0.00071 -0.00110 1.88717 A14 1.91220 -0.00003 -0.00031 -0.00135 -0.00167 1.91053 A15 1.96941 -0.00020 -0.00071 -0.00213 -0.00284 1.96657 A16 1.85691 0.00020 0.00183 0.00365 0.00548 1.86239 A17 1.91490 0.00015 0.00046 0.00146 0.00192 1.91682 A18 1.91854 -0.00001 -0.00071 -0.00057 -0.00129 1.91725 A19 2.01395 0.00038 0.00107 0.00184 0.00287 2.01681 A20 2.18952 -0.00059 -0.00128 -0.00276 -0.00408 2.18544 A21 2.07972 0.00021 0.00020 0.00091 0.00106 2.08078 A22 2.12679 -0.00025 -0.00080 -0.00138 -0.00220 2.12459 A23 2.13001 -0.00008 -0.00050 -0.00045 -0.00097 2.12903 A24 2.02634 0.00034 0.00129 0.00195 0.00322 2.02956 D1 3.13664 0.00019 -0.00292 0.01388 0.01096 -3.13559 D2 -0.00562 -0.00005 -0.00103 -0.00679 -0.00782 -0.01344 D3 0.00618 -0.00013 -0.00052 0.00033 -0.00019 0.00599 D4 -3.13608 -0.00037 0.00137 -0.02033 -0.01896 3.12815 D5 0.06268 -0.00009 -0.00846 0.01014 0.00169 0.06438 D6 2.09888 0.00024 -0.00638 0.01509 0.00872 2.10760 D7 -2.07745 0.00009 -0.00704 0.01380 0.00676 -2.07069 D8 -3.07955 -0.00032 -0.00664 -0.00983 -0.01647 -3.09602 D9 -1.04335 0.00001 -0.00456 -0.00489 -0.00945 -1.05280 D10 1.06350 -0.00014 -0.00522 -0.00618 -0.01140 1.05210 D11 1.01961 0.00000 0.00016 0.00002 0.00018 1.01979 D12 -0.99791 -0.00017 -0.00163 -0.00320 -0.00483 -1.00275 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12407 0.00017 0.00180 0.00322 0.00501 -1.11906 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.99791 0.00017 0.00163 0.00320 0.00483 1.00275 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12407 -0.00017 -0.00180 -0.00322 -0.00501 1.11906 D19 -1.01961 0.00000 -0.00016 -0.00002 -0.00018 -1.01979 D20 -1.06350 0.00014 0.00522 0.00618 0.01140 -1.05210 D21 2.07745 -0.00009 0.00704 -0.01380 -0.00676 2.07069 D22 1.04335 -0.00001 0.00456 0.00489 0.00945 1.05280 D23 -2.09888 -0.00024 0.00638 -0.01509 -0.00872 -2.10760 D24 3.07955 0.00032 0.00664 0.00983 0.01647 3.09602 D25 -0.06268 0.00009 0.00846 -0.01014 -0.00169 -0.06438 D26 0.00562 0.00005 0.00103 0.00679 0.00782 0.01344 D27 3.13608 0.00037 -0.00137 0.02033 0.01896 -3.12815 D28 -3.13664 -0.00019 0.00292 -0.01388 -0.01096 3.13559 D29 -0.00618 0.00013 0.00052 -0.00033 0.00019 -0.00599 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.018655 0.001800 NO RMS Displacement 0.006383 0.001200 NO Predicted change in Energy=-3.312216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009618 0.119265 0.199348 2 1 0 3.059314 1.135222 0.584919 3 1 0 3.926325 -0.460507 0.252114 4 6 0 1.880186 -0.385328 -0.311032 5 1 0 1.874953 -1.412188 -0.681445 6 6 0 0.565359 0.346653 -0.404828 7 1 0 0.687590 1.379763 -0.052039 8 1 0 0.246055 0.407067 -1.456020 9 6 0 -0.565359 -0.346653 0.404828 10 1 0 -0.246055 -0.407067 1.456020 11 1 0 -0.687590 -1.379763 0.052039 12 6 0 -1.880186 0.385328 0.311032 13 1 0 -1.874953 1.412188 0.681445 14 6 0 -3.009618 -0.119265 -0.199348 15 1 0 -3.059314 -1.135222 -0.584919 16 1 0 -3.926325 0.460507 -0.252114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087797 0.000000 3 H 1.085943 1.846298 0.000000 4 C 1.338177 2.122532 2.123551 0.000000 5 H 2.099669 3.081507 2.446499 1.091639 0.000000 6 C 2.528069 2.796650 3.518405 1.507768 2.210221 7 H 2.654028 2.467912 3.737447 2.145905 3.098543 8 H 3.234247 3.551065 4.149071 2.146922 2.561828 9 C 3.611062 3.920031 4.495722 2.548459 2.875844 10 H 3.529258 3.750059 4.342926 2.764751 3.174540 11 H 3.992259 4.544051 4.708851 2.777444 2.665648 12 C 4.898311 5.003600 5.868090 3.888608 4.279853 13 H 5.075737 4.942977 6.111149 4.279853 4.888391 14 C 6.037140 6.246659 6.958993 4.898311 5.075737 15 H 6.246659 6.630313 7.067887 5.003600 4.942977 16 H 6.958993 7.067887 7.922540 5.868090 6.111149 6 7 8 9 10 6 C 0.000000 7 H 1.098506 0.000000 8 H 1.100278 1.764158 0.000000 9 C 1.553943 2.181541 2.165466 0.000000 10 H 2.165466 2.517677 3.063490 1.100278 0.000000 11 H 2.181541 3.084952 2.517677 1.098506 1.764158 12 C 2.548459 2.777444 2.764751 1.507768 2.146922 13 H 2.875844 2.665648 3.174540 2.210221 2.561828 14 C 3.611062 3.992259 3.529258 2.528069 3.234247 15 H 3.920031 4.544051 3.750059 2.796650 3.551065 16 H 4.495722 4.708851 4.342926 3.518405 4.149071 11 12 13 14 15 11 H 0.000000 12 C 2.145905 0.000000 13 H 3.098543 1.091639 0.000000 14 C 2.654028 1.338177 2.099669 0.000000 15 H 2.467912 2.122532 3.081507 1.087797 0.000000 16 H 3.737447 2.123551 2.446499 1.085943 1.846298 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 3.009618 0.119265 0.199348 2 1 0 3.059314 1.135222 0.584919 3 1 0 3.926325 -0.460507 0.252114 4 6 0 1.880186 -0.385328 -0.311032 5 1 0 1.874953 -1.412188 -0.681445 6 6 0 0.565359 0.346653 -0.404828 7 1 0 0.687590 1.379763 -0.052039 8 1 0 0.246055 0.407067 -1.456020 9 6 0 -0.565359 -0.346653 0.404828 10 1 0 -0.246055 -0.407067 1.456020 11 1 0 -0.687590 -1.379763 0.052039 12 6 0 -1.880186 0.385328 0.311032 13 1 0 -1.874953 1.412188 0.681445 14 6 0 -3.009618 -0.119265 -0.199348 15 1 0 -3.059314 -1.135222 -0.584919 16 1 0 -3.926325 0.460507 -0.252114 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2095234 1.3274665 1.3072212 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0005921373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (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=4914858. SCF Done: E(RB3LYP) = -234.559710151 A.U. after 9 cycles Convg = 0.1218D-08 -V/T = 2.0060 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 -0.000038685 -0.000082190 0.000159850 2 1 0.000024840 0.000048251 -0.000093831 3 1 0.000087808 0.000060580 -0.000146537 4 6 -0.000315167 -0.000071266 0.000638663 5 1 0.000008305 0.000050126 -0.000202394 6 6 0.000500546 0.000227710 -0.000582484 7 1 0.000025578 0.000001684 0.000022052 8 1 -0.000135989 0.000041309 0.000008432 9 6 -0.000500546 -0.000227710 0.000582484 10 1 0.000135989 -0.000041309 -0.000008432 11 1 -0.000025578 -0.000001684 -0.000022052 12 6 0.000315167 0.000071266 -0.000638663 13 1 -0.000008305 -0.000050126 0.000202394 14 6 0.000038685 0.000082190 -0.000159850 15 1 -0.000024840 -0.000048251 0.000093831 16 1 -0.000087808 -0.000060580 0.000146537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638663 RMS 0.000232500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000343230 RMS 0.000102205 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= -2.60D-05 DEPred=-3.31D-05 R= 7.85D-01 SS= 1.41D+00 RLast= 5.15D-02 DXNew= 2.4000D+00 1.5448D-01 Trust test= 7.85D-01 RLast= 5.15D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.00237 0.01254 0.01621 Eigenvalues --- 0.02634 0.02681 0.02681 0.03340 0.03712 Eigenvalues --- 0.03913 0.04782 0.05317 0.09056 0.09203 Eigenvalues --- 0.12582 0.12788 0.14746 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.16050 0.19871 0.21945 Eigenvalues --- 0.22000 0.22579 0.27586 0.28519 0.28926 Eigenvalues --- 0.36718 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37300 0.38475 Eigenvalues --- 0.53888 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.63564741D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72825 0.37886 -0.17972 0.07262 Iteration 1 RMS(Cart)= 0.00369507 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05564 0.00001 0.00001 0.00001 0.00002 2.05566 R2 2.05213 0.00003 0.00006 0.00002 0.00008 2.05221 R3 2.52879 0.00004 -0.00017 0.00033 0.00016 2.52895 R4 2.06290 0.00002 0.00001 -0.00001 0.00000 2.06290 R5 2.84927 -0.00019 0.00058 -0.00088 -0.00030 2.84897 R6 2.07587 0.00001 0.00004 -0.00008 -0.00003 2.07584 R7 2.07922 0.00003 0.00018 -0.00020 -0.00002 2.07920 R8 2.93653 0.00034 -0.00089 0.00216 0.00127 2.93780 R9 2.07922 0.00003 0.00018 -0.00020 -0.00002 2.07920 R10 2.07587 0.00001 0.00004 -0.00008 -0.00003 2.07584 R11 2.84927 -0.00019 0.00058 -0.00088 -0.00030 2.84897 R12 2.06290 0.00002 0.00001 -0.00001 0.00000 2.06290 R13 2.52879 0.00004 -0.00017 0.00033 0.00016 2.52895 R14 2.05564 0.00001 0.00001 0.00001 0.00002 2.05566 R15 2.05213 0.00003 0.00006 0.00002 0.00008 2.05221 A1 2.02956 -0.00002 0.00035 -0.00028 0.00007 2.02963 A2 2.12459 -0.00002 -0.00016 -0.00007 -0.00023 2.12436 A3 2.12903 0.00004 -0.00021 0.00035 0.00015 2.12918 A4 2.08078 0.00003 -0.00010 0.00034 0.00025 2.08103 A5 2.18544 0.00004 -0.00010 0.00006 -0.00002 2.18542 A6 2.01681 -0.00006 0.00024 -0.00039 -0.00013 2.01668 A7 1.91725 0.00002 -0.00031 -0.00011 -0.00043 1.91682 A8 1.91682 0.00018 -0.00008 0.00122 0.00113 1.91795 A9 1.96657 -0.00021 0.00009 -0.00077 -0.00068 1.96589 A10 1.86239 -0.00003 0.00026 0.00000 0.00026 1.86265 A11 1.91053 0.00008 0.00016 -0.00026 -0.00010 1.91043 A12 1.88717 -0.00004 -0.00009 -0.00005 -0.00013 1.88704 A13 1.88717 -0.00004 -0.00009 -0.00005 -0.00013 1.88704 A14 1.91053 0.00008 0.00016 -0.00026 -0.00010 1.91043 A15 1.96657 -0.00021 0.00009 -0.00077 -0.00068 1.96589 A16 1.86239 -0.00003 0.00026 0.00000 0.00026 1.86265 A17 1.91682 0.00018 -0.00008 0.00122 0.00113 1.91795 A18 1.91725 0.00002 -0.00031 -0.00011 -0.00043 1.91682 A19 2.01681 -0.00006 0.00024 -0.00039 -0.00013 2.01668 A20 2.18544 0.00004 -0.00010 0.00006 -0.00002 2.18542 A21 2.08078 0.00003 -0.00010 0.00034 0.00025 2.08103 A22 2.12459 -0.00002 -0.00016 -0.00007 -0.00023 2.12436 A23 2.12903 0.00004 -0.00021 0.00035 0.00015 2.12918 A24 2.02956 -0.00002 0.00035 -0.00028 0.00007 2.02963 D1 -3.13559 -0.00018 -0.00578 0.00042 -0.00536 -3.14095 D2 -0.01344 0.00000 0.00109 0.00148 0.00257 -0.01087 D3 0.00599 0.00006 -0.00045 -0.00040 -0.00085 0.00514 D4 3.12815 0.00025 0.00642 0.00065 0.00707 3.13522 D5 0.06438 -0.00013 -0.00803 -0.00105 -0.00907 0.05530 D6 2.10760 -0.00004 -0.00795 -0.00039 -0.00834 2.09926 D7 -2.07069 -0.00010 -0.00806 -0.00011 -0.00817 -2.07886 D8 -3.09602 0.00005 -0.00138 -0.00002 -0.00140 -3.09742 D9 -1.05280 0.00014 -0.00131 0.00064 -0.00067 -1.05347 D10 1.05210 0.00008 -0.00142 0.00092 -0.00050 1.05160 D11 1.01979 -0.00007 0.00011 -0.00101 -0.00090 1.01889 D12 -1.00275 -0.00006 -0.00024 -0.00085 -0.00108 -1.00383 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11906 -0.00001 0.00035 -0.00016 0.00018 -1.11887 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00275 0.00006 0.00024 0.00085 0.00108 1.00383 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11906 0.00001 -0.00035 0.00016 -0.00018 1.11887 D19 -1.01979 0.00007 -0.00011 0.00101 0.00090 -1.01889 D20 -1.05210 -0.00008 0.00142 -0.00092 0.00050 -1.05160 D21 2.07069 0.00010 0.00806 0.00011 0.00817 2.07886 D22 1.05280 -0.00014 0.00131 -0.00064 0.00067 1.05347 D23 -2.10760 0.00004 0.00795 0.00039 0.00834 -2.09926 D24 3.09602 -0.00005 0.00138 0.00002 0.00140 3.09742 D25 -0.06438 0.00013 0.00803 0.00105 0.00907 -0.05530 D26 0.01344 0.00000 -0.00109 -0.00148 -0.00257 0.01087 D27 -3.12815 -0.00025 -0.00642 -0.00065 -0.00707 -3.13522 D28 3.13559 0.00018 0.00578 -0.00042 0.00536 3.14095 D29 -0.00599 -0.00006 0.00045 0.00040 0.00085 -0.00514 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.008502 0.001800 NO RMS Displacement 0.003692 0.001200 NO Predicted change in Energy=-6.041147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011290 0.119371 0.199651 2 1 0 3.062191 1.136750 0.581324 3 1 0 3.928931 -0.459309 0.248929 4 6 0 1.880401 -0.386415 -0.306533 5 1 0 1.874819 -1.412941 -0.677862 6 6 0 0.566796 0.347070 -0.403104 7 1 0 0.689406 1.379217 -0.047698 8 1 0 0.249604 0.409956 -1.454781 9 6 0 -0.566796 -0.347070 0.403104 10 1 0 -0.249604 -0.409956 1.454781 11 1 0 -0.689406 -1.379217 0.047698 12 6 0 -1.880401 0.386415 0.306533 13 1 0 -1.874819 1.412941 0.677862 14 6 0 -3.011290 -0.119371 -0.199651 15 1 0 -3.062191 -1.136750 -0.581324 16 1 0 -3.928931 0.459309 -0.248929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087808 0.000000 3 H 1.085985 1.846382 0.000000 4 C 1.338264 2.122486 2.123752 0.000000 5 H 2.099898 3.081611 2.446984 1.091637 0.000000 6 C 2.527986 2.796371 3.518429 1.507609 2.209989 7 H 2.653213 2.466691 3.736667 2.145442 3.098137 8 H 3.232413 3.547478 4.146769 2.147599 2.562787 9 C 3.614092 3.924669 4.499769 2.548314 2.875074 10 H 3.533974 3.758087 4.349330 2.764002 3.172904 11 H 3.995498 4.548552 4.713360 2.777597 2.665113 12 C 4.900141 5.006769 5.870852 3.888027 4.278831 13 H 5.077014 4.945672 6.113331 4.278831 4.887062 14 C 6.040522 6.250995 6.963005 4.900141 5.077014 15 H 6.250995 6.635406 7.072767 5.006769 4.945672 16 H 6.963005 7.072767 7.927023 5.870852 6.113331 6 7 8 9 10 6 C 0.000000 7 H 1.098487 0.000000 8 H 1.100268 1.764306 0.000000 9 C 1.554616 2.182048 2.165949 0.000000 10 H 2.165949 2.518000 3.063824 1.100268 0.000000 11 H 2.182048 3.085317 2.518000 1.098487 1.764306 12 C 2.548314 2.777597 2.764002 1.507609 2.147599 13 H 2.875074 2.665113 3.172904 2.209989 2.562787 14 C 3.614092 3.995498 3.533974 2.527986 3.232413 15 H 3.924669 4.548552 3.758087 2.796371 3.547478 16 H 4.499769 4.713360 4.349330 3.518429 4.146769 11 12 13 14 15 11 H 0.000000 12 C 2.145442 0.000000 13 H 3.098137 1.091637 0.000000 14 C 2.653213 1.338264 2.099898 0.000000 15 H 2.466691 2.122486 3.081611 1.087808 0.000000 16 H 3.736667 2.123752 2.446984 1.085985 1.846382 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 3.011290 0.119371 0.199651 2 1 0 3.062191 1.136750 0.581324 3 1 0 3.928931 -0.459309 0.248929 4 6 0 1.880401 -0.386415 -0.306533 5 1 0 1.874819 -1.412941 -0.677862 6 6 0 0.566796 0.347070 -0.403104 7 1 0 0.689406 1.379217 -0.047698 8 1 0 0.249604 0.409956 -1.454781 9 6 0 -0.566796 -0.347070 0.403104 10 1 0 -0.249604 -0.409956 1.454781 11 1 0 -0.689406 -1.379217 0.047698 12 6 0 -1.880401 0.386415 0.306533 13 1 0 -1.874819 1.412941 0.677862 14 6 0 -3.011290 -0.119371 -0.199651 15 1 0 -3.062191 -1.136750 -0.581324 16 1 0 -3.928931 0.459309 -0.248929 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2537323 1.3264621 1.3059091 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9752716628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (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=4914858. SCF Done: E(RB3LYP) = -234.559715746 A.U. after 8 cycles Convg = 0.3764D-08 -V/T = 2.0061 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 -0.000069619 -0.000074314 -0.000029579 2 1 0.000009865 0.000004499 0.000005720 3 1 0.000010820 0.000016387 0.000001200 4 6 -0.000031781 0.000120366 0.000048272 5 1 -0.000007856 -0.000021304 -0.000013263 6 6 0.000258701 -0.000020272 -0.000032421 7 1 -0.000028581 0.000029319 0.000001389 8 1 -0.000043215 -0.000018033 0.000000549 9 6 -0.000258701 0.000020272 0.000032421 10 1 0.000043215 0.000018033 -0.000000549 11 1 0.000028581 -0.000029319 -0.000001389 12 6 0.000031781 -0.000120366 -0.000048272 13 1 0.000007856 0.000021304 0.000013263 14 6 0.000069619 0.000074314 0.000029579 15 1 -0.000009865 -0.000004499 -0.000005720 16 1 -0.000010820 -0.000016387 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258701 RMS 0.000065371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100777 RMS 0.000029600 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= -5.60D-06 DEPred=-6.04D-06 R= 9.26D-01 SS= 1.41D+00 RLast= 2.50D-02 DXNew= 2.4000D+00 7.5012D-02 Trust test= 9.26D-01 RLast= 2.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00237 0.00237 0.01254 0.01687 Eigenvalues --- 0.02664 0.02681 0.02681 0.03494 0.03918 Eigenvalues --- 0.04064 0.04860 0.05319 0.08721 0.09195 Eigenvalues --- 0.12783 0.12811 0.15029 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.20336 0.21944 Eigenvalues --- 0.22000 0.22209 0.26546 0.28519 0.29037 Eigenvalues --- 0.36796 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37304 0.38456 Eigenvalues --- 0.53930 0.54263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.37199924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11045 -0.09158 -0.02404 0.02404 -0.01886 Iteration 1 RMS(Cart)= 0.00175161 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05566 0.00001 -0.00001 0.00003 0.00002 2.05568 R2 2.05221 0.00000 -0.00001 0.00002 0.00001 2.05222 R3 2.52895 -0.00007 0.00004 -0.00018 -0.00014 2.52881 R4 2.06290 0.00002 0.00000 0.00007 0.00007 2.06297 R5 2.84897 -0.00010 -0.00023 -0.00023 -0.00047 2.84850 R6 2.07584 0.00003 0.00000 0.00007 0.00007 2.07591 R7 2.07920 0.00001 -0.00001 0.00002 0.00001 2.07922 R8 2.93780 0.00010 0.00025 0.00033 0.00058 2.93838 R9 2.07920 0.00001 -0.00001 0.00002 0.00001 2.07922 R10 2.07584 0.00003 0.00000 0.00007 0.00007 2.07591 R11 2.84897 -0.00010 -0.00023 -0.00023 -0.00047 2.84850 R12 2.06290 0.00002 0.00000 0.00007 0.00007 2.06297 R13 2.52895 -0.00007 0.00004 -0.00018 -0.00014 2.52881 R14 2.05566 0.00001 -0.00001 0.00003 0.00002 2.05568 R15 2.05221 0.00000 -0.00001 0.00002 0.00001 2.05222 A1 2.02963 -0.00002 -0.00013 -0.00002 -0.00015 2.02948 A2 2.12436 0.00000 0.00005 -0.00005 0.00000 2.12437 A3 2.12918 0.00002 0.00008 0.00006 0.00015 2.12933 A4 2.08103 -0.00001 0.00001 -0.00004 -0.00004 2.08099 A5 2.18542 0.00004 0.00012 0.00011 0.00022 2.18564 A6 2.01668 -0.00003 -0.00012 -0.00007 -0.00019 2.01649 A7 1.91682 0.00003 0.00008 0.00038 0.00046 1.91728 A8 1.91795 0.00002 0.00011 0.00010 0.00021 1.91816 A9 1.96589 0.00000 -0.00008 -0.00002 -0.00009 1.96579 A10 1.86265 0.00000 -0.00011 0.00021 0.00010 1.86275 A11 1.91043 -0.00001 0.00002 -0.00012 -0.00010 1.91033 A12 1.88704 -0.00003 -0.00003 -0.00055 -0.00058 1.88646 A13 1.88704 -0.00003 -0.00003 -0.00055 -0.00058 1.88646 A14 1.91043 -0.00001 0.00002 -0.00012 -0.00010 1.91033 A15 1.96589 0.00000 -0.00008 -0.00002 -0.00009 1.96579 A16 1.86265 0.00000 -0.00011 0.00021 0.00010 1.86275 A17 1.91795 0.00002 0.00011 0.00010 0.00021 1.91816 A18 1.91682 0.00003 0.00008 0.00038 0.00046 1.91728 A19 2.01668 -0.00003 -0.00012 -0.00007 -0.00019 2.01649 A20 2.18542 0.00004 0.00012 0.00011 0.00022 2.18564 A21 2.08103 -0.00001 0.00001 -0.00004 -0.00004 2.08099 A22 2.12436 0.00000 0.00005 -0.00005 0.00000 2.12437 A23 2.12918 0.00002 0.00008 0.00006 0.00015 2.12933 A24 2.02963 -0.00002 -0.00013 -0.00002 -0.00015 2.02948 D1 -3.14095 0.00000 -0.00013 0.00001 -0.00013 -3.14108 D2 -0.01087 0.00000 -0.00004 -0.00019 -0.00023 -0.01110 D3 0.00514 0.00001 -0.00008 0.00026 0.00018 0.00531 D4 3.13522 0.00001 0.00002 0.00006 0.00008 3.13530 D5 0.05530 -0.00001 0.00319 -0.00003 0.00316 0.05846 D6 2.09926 0.00003 0.00317 0.00050 0.00367 2.10292 D7 -2.07886 -0.00001 0.00316 -0.00015 0.00302 -2.07584 D8 -3.09742 -0.00001 0.00328 -0.00022 0.00306 -3.09436 D9 -1.05347 0.00003 0.00326 0.00031 0.00357 -1.04990 D10 1.05160 0.00000 0.00326 -0.00034 0.00292 1.05452 D11 1.01889 0.00000 -0.00008 0.00027 0.00020 1.01908 D12 -1.00383 0.00002 0.00006 0.00039 0.00045 -1.00338 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11887 -0.00002 -0.00014 -0.00012 -0.00025 -1.11913 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00383 -0.00002 -0.00006 -0.00039 -0.00045 1.00338 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11887 0.00002 0.00014 0.00012 0.00025 1.11913 D19 -1.01889 0.00000 0.00008 -0.00027 -0.00020 -1.01908 D20 -1.05160 0.00000 -0.00326 0.00034 -0.00292 -1.05452 D21 2.07886 0.00001 -0.00316 0.00015 -0.00302 2.07584 D22 1.05347 -0.00003 -0.00326 -0.00031 -0.00357 1.04990 D23 -2.09926 -0.00003 -0.00317 -0.00050 -0.00367 -2.10292 D24 3.09742 0.00001 -0.00328 0.00022 -0.00306 3.09436 D25 -0.05530 0.00001 -0.00319 0.00003 -0.00316 -0.05846 D26 0.01087 0.00000 0.00004 0.00019 0.00023 0.01110 D27 -3.13522 -0.00001 -0.00002 -0.00006 -0.00008 -3.13530 D28 3.14095 0.00000 0.00013 -0.00001 0.00013 3.14108 D29 -0.00514 -0.00001 0.00008 -0.00026 -0.00018 -0.00531 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004583 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-2.350739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010489 0.119003 0.200284 2 1 0 3.060995 1.135901 0.583322 3 1 0 3.928290 -0.459445 0.249369 4 6 0 1.880118 -0.386196 -0.307443 5 1 0 1.874997 -1.412241 -0.680223 6 6 0 0.566528 0.346812 -0.404000 7 1 0 0.688738 1.379572 -0.050123 8 1 0 0.248103 0.407914 -1.455415 9 6 0 -0.566528 -0.346812 0.404000 10 1 0 -0.248103 -0.407914 1.455415 11 1 0 -0.688738 -1.379572 0.050123 12 6 0 -1.880118 0.386196 0.307443 13 1 0 -1.874997 1.412241 0.680223 14 6 0 -3.010489 -0.119003 -0.200284 15 1 0 -3.060995 -1.135901 -0.583322 16 1 0 -3.928290 0.459445 -0.249369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087820 0.000000 3 H 1.085988 1.846309 0.000000 4 C 1.338189 2.122431 2.123773 0.000000 5 H 2.099843 3.081585 2.447033 1.091677 0.000000 6 C 2.527845 2.796396 3.518293 1.507363 2.209673 7 H 2.653727 2.467434 3.737161 2.145585 3.098137 8 H 3.233510 3.549475 4.147575 2.147539 2.561380 9 C 3.612967 3.922947 4.498887 2.548290 2.876060 10 H 3.531489 3.754202 4.347351 2.763596 3.174456 11 H 3.994065 4.546691 4.712036 2.777350 2.665935 12 C 4.899073 5.005274 5.869931 3.887680 4.279106 13 H 5.076493 4.944671 6.112854 4.279106 4.887838 14 C 6.038980 6.249139 6.961663 4.899073 5.076493 15 H 6.249139 6.633318 7.071144 5.005274 4.944671 16 H 6.961663 7.071144 7.925841 5.869931 6.112854 6 7 8 9 10 6 C 0.000000 7 H 1.098525 0.000000 8 H 1.100273 1.764404 0.000000 9 C 1.554925 2.182274 2.165792 0.000000 10 H 2.165792 2.517820 3.063449 1.100273 0.000000 11 H 2.182274 3.085508 2.517820 1.098525 1.764404 12 C 2.548290 2.777350 2.763596 1.507363 2.147539 13 H 2.876060 2.665935 3.174456 2.209673 2.561380 14 C 3.612967 3.994065 3.531489 2.527845 3.233510 15 H 3.922947 4.546691 3.754202 2.796396 3.549475 16 H 4.498887 4.712036 4.347351 3.518293 4.147575 11 12 13 14 15 11 H 0.000000 12 C 2.145585 0.000000 13 H 3.098137 1.091677 0.000000 14 C 2.653727 1.338189 2.099843 0.000000 15 H 2.467434 2.122431 3.081585 1.087820 0.000000 16 H 3.737161 2.123773 2.447033 1.085988 1.846309 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 3.010489 0.119003 0.200284 2 1 0 3.060995 1.135901 0.583322 3 1 0 3.928290 -0.459445 0.249369 4 6 0 1.880118 -0.386196 -0.307443 5 1 0 1.874997 -1.412241 -0.680223 6 6 0 0.566528 0.346812 -0.404000 7 1 0 0.688738 1.379572 -0.050123 8 1 0 0.248103 0.407914 -1.455415 9 6 0 -0.566528 -0.346812 0.404000 10 1 0 -0.248103 -0.407914 1.455415 11 1 0 -0.688738 -1.379572 0.050123 12 6 0 -1.880118 0.386196 0.307443 13 1 0 -1.874997 1.412241 0.680223 14 6 0 -3.010489 -0.119003 -0.200284 15 1 0 -3.060995 -1.135901 -0.583322 16 1 0 -3.928290 0.459445 -0.249369 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2368292 1.3269294 1.3065265 Standard basis: 6-31G (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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9884008734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (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=4914858. SCF Done: E(RB3LYP) = -234.559716004 A.U. after 7 cycles Convg = 0.9257D-08 -V/T = 2.0061 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 0.000016814 -0.000002687 -0.000004789 2 1 0.000003768 0.000002800 0.000002948 3 1 -0.000002297 0.000002082 0.000006840 4 6 -0.000015493 -0.000000559 -0.000005918 5 1 0.000001004 -0.000005196 0.000005862 6 6 0.000043360 0.000001290 -0.000036583 7 1 -0.000016169 -0.000006506 0.000003700 8 1 0.000001118 0.000006860 -0.000002054 9 6 -0.000043360 -0.000001290 0.000036583 10 1 -0.000001118 -0.000006860 0.000002054 11 1 0.000016169 0.000006506 -0.000003700 12 6 0.000015493 0.000000559 0.000005918 13 1 -0.000001004 0.000005196 -0.000005862 14 6 -0.000016814 0.000002687 0.000004789 15 1 -0.000003768 -0.000002800 -0.000002948 16 1 0.000002297 -0.000002082 -0.000006840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043360 RMS 0.000013428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041460 RMS 0.000007770 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= -2.58D-07 DEPred=-2.35D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.14D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.00237 0.01254 0.01688 Eigenvalues --- 0.02676 0.02681 0.02681 0.03546 0.03919 Eigenvalues --- 0.04077 0.04920 0.05320 0.07679 0.09193 Eigenvalues --- 0.12782 0.13064 0.14949 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16059 0.20251 0.21523 Eigenvalues --- 0.21945 0.22000 0.25344 0.28519 0.29498 Eigenvalues --- 0.36757 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37286 0.37301 0.38434 Eigenvalues --- 0.53930 0.54811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.02067065D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04512 -0.01615 -0.01640 -0.01987 0.00731 Iteration 1 RMS(Cart)= 0.00041360 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05568 0.00000 0.00001 0.00000 0.00001 2.05569 R2 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R3 2.52881 0.00002 0.00000 0.00003 0.00003 2.52884 R4 2.06297 0.00000 0.00000 0.00001 0.00001 2.06298 R5 2.84850 0.00000 -0.00002 0.00002 -0.00001 2.84850 R6 2.07591 -0.00001 0.00000 -0.00002 -0.00001 2.07590 R7 2.07922 0.00000 0.00000 0.00001 0.00001 2.07922 R8 2.93838 0.00004 0.00008 0.00009 0.00017 2.93856 R9 2.07922 0.00000 0.00000 0.00001 0.00001 2.07922 R10 2.07591 -0.00001 0.00000 -0.00002 -0.00001 2.07590 R11 2.84850 0.00000 -0.00002 0.00002 -0.00001 2.84850 R12 2.06297 0.00000 0.00000 0.00001 0.00001 2.06298 R13 2.52881 0.00002 0.00000 0.00003 0.00003 2.52884 R14 2.05568 0.00000 0.00001 0.00000 0.00001 2.05569 R15 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 A1 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 A2 2.12437 0.00000 -0.00001 0.00003 0.00002 2.12438 A3 2.12933 0.00000 0.00001 0.00001 0.00002 2.12935 A4 2.08099 -0.00001 0.00002 -0.00005 -0.00003 2.08096 A5 2.18564 0.00001 -0.00001 0.00005 0.00005 2.18569 A6 2.01649 0.00000 -0.00001 0.00000 -0.00001 2.01648 A7 1.91728 0.00001 0.00000 0.00010 0.00010 1.91737 A8 1.91816 0.00000 0.00004 0.00003 0.00007 1.91823 A9 1.96579 0.00000 -0.00002 0.00002 0.00000 1.96580 A10 1.86275 0.00000 0.00001 -0.00004 -0.00003 1.86272 A11 1.91033 -0.00002 -0.00002 -0.00015 -0.00017 1.91016 A12 1.88646 0.00000 -0.00001 0.00004 0.00003 1.88649 A13 1.88646 0.00000 -0.00001 0.00004 0.00003 1.88649 A14 1.91033 -0.00002 -0.00002 -0.00015 -0.00017 1.91016 A15 1.96579 0.00000 -0.00002 0.00002 0.00000 1.96580 A16 1.86275 0.00000 0.00001 -0.00004 -0.00003 1.86272 A17 1.91816 0.00000 0.00004 0.00003 0.00007 1.91823 A18 1.91728 0.00001 0.00000 0.00010 0.00010 1.91737 A19 2.01649 0.00000 -0.00001 0.00000 -0.00001 2.01648 A20 2.18564 0.00001 -0.00001 0.00005 0.00005 2.18569 A21 2.08099 -0.00001 0.00002 -0.00005 -0.00003 2.08096 A22 2.12437 0.00000 -0.00001 0.00003 0.00002 2.12438 A23 2.12933 0.00000 0.00001 0.00001 0.00002 2.12935 A24 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 D1 -3.14108 0.00000 0.00013 -0.00010 0.00003 -3.14105 D2 -0.01110 0.00000 0.00011 -0.00009 0.00002 -0.01107 D3 0.00531 0.00000 0.00002 -0.00008 -0.00006 0.00525 D4 3.13530 0.00000 0.00000 -0.00007 -0.00007 3.13522 D5 0.05846 -0.00001 -0.00081 -0.00002 -0.00083 0.05763 D6 2.10292 0.00000 -0.00077 0.00000 -0.00076 2.10216 D7 -2.07584 0.00000 -0.00077 0.00009 -0.00068 -2.07652 D8 -3.09436 -0.00001 -0.00083 -0.00001 -0.00084 -3.09520 D9 -1.04990 0.00000 -0.00079 0.00001 -0.00077 -1.05067 D10 1.05452 0.00000 -0.00079 0.00010 -0.00069 1.05383 D11 1.01908 0.00000 -0.00003 -0.00008 -0.00011 1.01897 D12 -1.00338 0.00000 -0.00003 0.00003 0.00000 -1.00338 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11913 -0.00001 0.00000 -0.00011 -0.00011 -1.11924 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00338 0.00000 0.00003 -0.00003 0.00000 1.00338 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11913 0.00001 0.00000 0.00011 0.00011 1.11924 D19 -1.01908 0.00000 0.00003 0.00008 0.00011 -1.01897 D20 -1.05452 0.00000 0.00079 -0.00010 0.00069 -1.05383 D21 2.07584 0.00000 0.00077 -0.00009 0.00068 2.07652 D22 1.04990 0.00000 0.00079 -0.00001 0.00077 1.05067 D23 -2.10292 0.00000 0.00077 0.00000 0.00076 -2.10216 D24 3.09436 0.00001 0.00083 0.00001 0.00084 3.09520 D25 -0.05846 0.00001 0.00081 0.00002 0.00083 -0.05763 D26 0.01110 0.00000 -0.00011 0.00009 -0.00002 0.01107 D27 -3.13530 0.00000 0.00000 0.00007 0.00007 -3.13522 D28 3.14108 0.00000 -0.00013 0.00010 -0.00003 3.14105 D29 -0.00531 0.00000 -0.00002 0.00008 0.00006 -0.00525 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.993639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5074 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0985 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5549 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0985 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5074 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2806 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7172 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.0017 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.2322 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2282 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5366 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8519 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9024 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6317 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7275 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4538 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.0863 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.0863 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4538 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6317 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7275 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9024 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8519 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5366 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2282 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2322 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7172 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.0017 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2806 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9706 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.6358 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3044 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.6392 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.3493 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.4887 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.9371 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -177.294 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.1547 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.4195 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.3892 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4895 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.1213 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4895 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.1213 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.3892 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.4195 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.9371 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.1547 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.4887 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 177.294 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.3493 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6358 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.6392 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9706 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010489 0.119003 0.200284 2 1 0 3.060995 1.135901 0.583322 3 1 0 3.928290 -0.459445 0.249369 4 6 0 1.880118 -0.386196 -0.307443 5 1 0 1.874997 -1.412241 -0.680223 6 6 0 0.566528 0.346812 -0.404000 7 1 0 0.688738 1.379572 -0.050123 8 1 0 0.248103 0.407914 -1.455415 9 6 0 -0.566528 -0.346812 0.404000 10 1 0 -0.248103 -0.407914 1.455415 11 1 0 -0.688738 -1.379572 0.050123 12 6 0 -1.880118 0.386196 0.307443 13 1 0 -1.874997 1.412241 0.680223 14 6 0 -3.010489 -0.119003 -0.200284 15 1 0 -3.060995 -1.135901 -0.583322 16 1 0 -3.928290 0.459445 -0.249369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087820 0.000000 3 H 1.085988 1.846309 0.000000 4 C 1.338189 2.122431 2.123773 0.000000 5 H 2.099843 3.081585 2.447033 1.091677 0.000000 6 C 2.527845 2.796396 3.518293 1.507363 2.209673 7 H 2.653727 2.467434 3.737161 2.145585 3.098137 8 H 3.233510 3.549475 4.147575 2.147539 2.561380 9 C 3.612967 3.922947 4.498887 2.548290 2.876060 10 H 3.531489 3.754202 4.347351 2.763596 3.174456 11 H 3.994065 4.546691 4.712036 2.777350 2.665935 12 C 4.899073 5.005274 5.869931 3.887680 4.279106 13 H 5.076493 4.944671 6.112854 4.279106 4.887838 14 C 6.038980 6.249139 6.961663 4.899073 5.076493 15 H 6.249139 6.633318 7.071144 5.005274 4.944671 16 H 6.961663 7.071144 7.925841 5.869931 6.112854 6 7 8 9 10 6 C 0.000000 7 H 1.098525 0.000000 8 H 1.100273 1.764404 0.000000 9 C 1.554925 2.182274 2.165792 0.000000 10 H 2.165792 2.517820 3.063449 1.100273 0.000000 11 H 2.182274 3.085508 2.517820 1.098525 1.764404 12 C 2.548290 2.777350 2.763596 1.507363 2.147539 13 H 2.876060 2.665935 3.174456 2.209673 2.561380 14 C 3.612967 3.994065 3.531489 2.527845 3.233510 15 H 3.922947 4.546691 3.754202 2.796396 3.549475 16 H 4.498887 4.712036 4.347351 3.518293 4.147575 11 12 13 14 15 11 H 0.000000 12 C 2.145585 0.000000 13 H 3.098137 1.091677 0.000000 14 C 2.653727 1.338189 2.099843 0.000000 15 H 2.467434 2.122431 3.081585 1.087820 0.000000 16 H 3.737161 2.123773 2.447033 1.085988 1.846309 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 3.010489 0.119003 0.200284 2 1 0 3.060995 1.135901 0.583322 3 1 0 3.928290 -0.459445 0.249369 4 6 0 1.880118 -0.386196 -0.307443 5 1 0 1.874997 -1.412241 -0.680223 6 6 0 0.566528 0.346812 -0.404000 7 1 0 0.688738 1.379572 -0.050123 8 1 0 0.248103 0.407914 -1.455415 9 6 0 -0.566528 -0.346812 0.404000 10 1 0 -0.248103 -0.407914 1.455415 11 1 0 -0.688738 -1.379572 0.050123 12 6 0 -1.880118 0.386196 0.307443 13 1 0 -1.874997 1.412241 0.680223 14 6 0 -3.010489 -0.119003 -0.200284 15 1 0 -3.060995 -1.135901 -0.583322 16 1 0 -3.928290 0.459445 -0.249369 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2368292 1.3269294 1.3065265 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18546 -10.18544 -10.18323 -10.18312 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77187 -0.71273 -0.63347 Alpha occ. eigenvalues -- -0.55832 -0.54955 -0.47718 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40371 -0.40283 -0.38154 -0.35136 -0.33868 Alpha occ. eigenvalues -- -0.32995 -0.26065 -0.24747 Alpha virt. eigenvalues -- 0.01861 0.02595 0.10949 0.11307 0.12771 Alpha virt. eigenvalues -- 0.14646 0.15075 0.15751 0.18699 0.18721 Alpha virt. eigenvalues -- 0.19156 0.20515 0.24128 0.29705 0.31281 Alpha virt. eigenvalues -- 0.37519 0.37799 0.51111 0.53621 0.54644 Alpha virt. eigenvalues -- 0.55113 0.56887 0.59169 0.62522 0.62978 Alpha virt. eigenvalues -- 0.66091 0.67264 0.70886 0.71121 0.71908 Alpha virt. eigenvalues -- 0.76229 0.79247 0.81440 0.85468 0.87027 Alpha virt. eigenvalues -- 0.90296 0.90679 0.94148 0.95226 0.96381 Alpha virt. eigenvalues -- 0.96968 0.99076 1.00348 1.03547 1.14082 Alpha virt. eigenvalues -- 1.22036 1.23439 1.36509 1.37151 1.41491 Alpha virt. eigenvalues -- 1.61978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999716 0.374861 0.365956 0.648083 -0.045457 -0.038226 2 H 0.374861 0.585068 -0.041591 -0.040162 0.005557 -0.011371 3 H 0.365956 -0.041591 0.581283 -0.026316 -0.007379 0.004762 4 C 0.648083 -0.040162 -0.026316 4.860282 0.370671 0.346878 5 H -0.045457 0.005557 -0.007379 0.370671 0.609047 -0.053895 6 C -0.038226 -0.011371 0.004762 0.346878 -0.053895 5.139125 7 H -0.005167 0.006143 0.000114 -0.044647 0.005021 0.374514 8 H 0.000837 0.000182 -0.000208 -0.036574 -0.002128 0.366656 9 C -0.001137 0.000189 -0.000107 -0.043386 -0.002150 0.303309 10 H 0.001670 0.000070 -0.000053 0.000635 -0.000237 -0.046750 11 H 0.000087 0.000015 0.000008 -0.001586 0.003900 -0.041868 12 C -0.000073 -0.000004 0.000002 0.004854 0.000061 -0.043386 13 H 0.000001 -0.000001 0.000000 0.000061 0.000004 -0.002150 14 C 0.000000 0.000000 0.000000 -0.000073 0.000001 -0.001137 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 7 8 9 10 11 12 1 C -0.005167 0.000837 -0.001137 0.001670 0.000087 -0.000073 2 H 0.006143 0.000182 0.000189 0.000070 0.000015 -0.000004 3 H 0.000114 -0.000208 -0.000107 -0.000053 0.000008 0.000002 4 C -0.044647 -0.036574 -0.043386 0.000635 -0.001586 0.004854 5 H 0.005021 -0.002128 -0.002150 -0.000237 0.003900 0.000061 6 C 0.374514 0.366656 0.303309 -0.046750 -0.041868 -0.043386 7 H 0.608803 -0.036540 -0.041868 -0.004788 0.005275 -0.001586 8 H -0.036540 0.606881 -0.046750 0.006205 -0.004788 0.000635 9 C -0.041868 -0.046750 5.139125 0.366656 0.374514 0.346878 10 H -0.004788 0.006205 0.366656 0.606881 -0.036540 -0.036574 11 H 0.005275 -0.004788 0.374514 -0.036540 0.608803 -0.044647 12 C -0.001586 0.000635 0.346878 -0.036574 -0.044647 4.860282 13 H 0.003900 -0.000237 -0.053895 -0.002128 0.005021 0.370671 14 C 0.000087 0.001670 -0.038226 0.000837 -0.005167 0.648083 15 H 0.000015 0.000070 -0.011371 0.000182 0.006143 -0.040162 16 H 0.000008 -0.000053 0.004762 -0.000208 0.000114 -0.026316 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000061 -0.000073 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002150 -0.001137 0.000189 -0.000107 7 H 0.003900 0.000087 0.000015 0.000008 8 H -0.000237 0.001670 0.000070 -0.000053 9 C -0.053895 -0.038226 -0.011371 0.004762 10 H -0.002128 0.000837 0.000182 -0.000208 11 H 0.005021 -0.005167 0.006143 0.000114 12 C 0.370671 0.648083 -0.040162 -0.026316 13 H 0.609047 -0.045457 0.005557 -0.007379 14 C -0.045457 4.999716 0.374861 0.365956 15 H 0.005557 0.374861 0.585068 -0.041591 16 H -0.007379 0.365956 -0.041591 0.581283 Mulliken atomic charges: 1 1 C -0.301151 2 H 0.121042 3 H 0.123529 4 C -0.038718 5 H 0.116984 6 C -0.296541 7 H 0.130715 8 H 0.144141 9 C -0.296541 10 H 0.144141 11 H 0.130715 12 C -0.038718 13 H 0.116984 14 C -0.301151 15 H 0.121042 16 H 0.123529 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056581 4 C 0.078266 6 C -0.021685 9 C -0.021685 12 C 0.078266 14 C -0.056581 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.4192 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= -38.5832 YY= -36.6558 ZZ= -40.0985 XY= -0.4936 XZ= 1.0432 YZ= 1.6931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1374 YY= 1.7901 ZZ= -1.6526 XY= -0.4936 XZ= 1.0432 YZ= 1.6931 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= -1049.2256 YYYY= -102.0565 ZZZZ= -86.0059 XXXY= -10.9275 XXXZ= 25.0410 YYYX= 5.1569 YYYZ= 0.2637 ZZZX= 0.6199 ZZZY= -3.5498 XXYY= -191.3794 XXZZ= -215.3325 YYZZ= -32.1403 XXYZ= 8.5185 YYXZ= 0.6987 ZZXY= 2.1489 N-N= 2.109884008734D+02 E-N=-9.647162529689D+02 KE= 2.331488581301D+02 Symmetry AG KE= 1.181514441289D+02 Symmetry AU KE= 1.149974140012D+02 1|1|UNPC-CHWS-275|FOpt|RB3LYP|6-31G|C6H10|ALF10|05-Mar-2013|0||# opt b 3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,3.0104890635, 0.1190025249,0.2002839754|H,3.0609948497,1.1359013951,0.583322054|H,3. 9282902656,-0.4594451437,0.2493685036|C,1.8801182704,-0.3861960288,-0. 3074431523|H,1.8749969132,-1.4122407079,-0.680222649|C,0.5665279667,0. 3468117796,-0.4039996477|H,0.6887380912,1.379571538,-0.0501231127|H,0. 2481026085,0.4079135798,-1.4554145775|C,-0.5665279667,-0.3468117796,0. 4039996477|H,-0.2481026085,-0.4079135798,1.4554145775|H,-0.6887380912, -1.379571538,0.0501231127|C,-1.8801182704,0.3861960288,0.3074431523|H, -1.8749969132,1.4122407079,0.680222649|C,-3.0104890635,-0.1190025249,- 0.2002839754|H,-3.0609948497,-1.1359013951,-0.583322054|H,-3.928290265 6,0.4594451437,-0.2493685036||Version=EM64W-G09RevC.01|State=1-AG|HF=- 234.559716|RMSD=9.257e-009|RMSF=1.343e-005|Dipole=0.,0.,0.|Quadrupole= -0.1021709,1.3308693,-1.2286984,-0.3669468,0.7755917,1.2587955|PG=CI [ X(C6H10)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:25:37 2013.