Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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_anti2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 3.07841 -0.10723 -0.11862 H 3.14694 -1.15756 -0.311 H 3.95845 0.50068 -0.14848 C 1.87702 0.45312 0.16285 H 1.80849 1.50345 0.35523 C 0.61043 -0.4218 0.20582 H 0.72109 -1.24304 -0.4711 H 0.46798 -0.79461 1.19861 C -0.61043 0.4218 -0.20582 H -0.46798 0.79461 -1.19861 H -0.72109 1.24304 0.4711 C -1.87702 -0.45312 -0.16285 H -1.80849 -1.50345 -0.35523 C -3.07841 0.10723 0.11862 H -3.14694 1.15756 0.31101 H -3.95845 -0.50068 0.14848 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) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 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-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.078411 -0.107226 -0.118624 2 1 0 3.146939 -1.157556 -0.311005 3 1 0 3.958445 0.500679 -0.148479 4 6 0 1.877017 0.453125 0.162849 5 1 0 1.808489 1.503455 0.355229 6 6 0 0.610425 -0.421804 0.205821 7 1 0 0.721094 -1.243044 -0.471096 8 1 0 0.467976 -0.794611 1.198606 9 6 0 -0.610425 0.421804 -0.205821 10 1 0 -0.467976 0.794611 -1.198607 11 1 0 -0.721094 1.243044 0.471096 12 6 0 -1.877017 -0.453125 -0.162849 13 1 0 -1.808489 -1.503455 -0.355230 14 6 0 -3.078411 0.107226 0.118624 15 1 0 -3.146938 1.157555 0.311007 16 1 0 -3.958445 -0.500679 0.148478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.003658 3.096368 3.959266 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 3.815302 4.203142 4.558769 2.732978 2.845902 11 H 4.075197 4.619116 4.778395 2.732978 2.545589 12 C 4.967682 5.075263 5.912915 3.875582 4.204707 13 H 5.087949 4.967682 6.108750 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 6.367042 6.734948 7.150461 5.075263 4.967681 16 H 7.052906 7.150461 7.985490 5.912915 6.108750 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 2.790944 14 C 3.727598 4.075197 3.815302 2.509019 3.003658 15 H 4.077158 4.619116 4.203141 2.691159 3.096369 16 H 4.569911 4.778395 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 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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 0.373218 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 -0.373218 12 6 0 -1.882488 0.439273 0.135327 13 1 0 -1.827576 1.501943 0.247648 14 6 0 -3.077006 -0.156562 -0.098496 15 1 0 -3.131918 -1.219232 -0.210819 16 1 0 -3.965229 0.435667 -0.170789 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753055 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458804148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680294548 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 8 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 11 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.000133 -0.001327 0.002974 0.000133 0.000064 -0.000074 2 H 0.001584 0.000271 0.000020 0.000007 0.000001 0.000000 3 H 0.000062 -0.000059 -0.000074 -0.000003 0.000001 0.000000 4 C -0.045351 -0.045504 -0.079870 0.000297 -0.001007 0.004563 5 H 0.001724 0.001060 -0.002282 0.000477 0.001669 0.000020 6 C 0.392744 0.382889 0.235494 -0.046820 -0.044334 -0.079870 7 H 0.490198 -0.022753 -0.044334 -0.001510 0.003005 -0.001007 8 H -0.022753 0.492632 -0.046820 0.003303 -0.001510 0.000297 9 C -0.044334 -0.046820 5.451121 0.382889 0.392744 0.277539 10 H -0.001510 0.003303 0.382889 0.492632 -0.022753 -0.045504 11 H 0.003005 -0.001510 0.392744 -0.022753 0.490198 -0.045351 12 C -0.001007 0.000297 0.277539 -0.045504 -0.045351 5.278820 13 H 0.001669 0.000477 -0.032422 0.001060 0.001724 0.398196 14 C 0.000064 0.000133 -0.085311 -0.001327 -0.000133 0.540405 15 H 0.000001 0.000007 -0.001583 0.000271 0.001584 -0.054113 16 H 0.000001 -0.000003 0.002666 -0.000059 0.000062 -0.051049 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 0.000007 -0.000003 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001060 -0.001327 0.000271 -0.000059 11 H 0.001724 -0.000133 0.001584 0.000062 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.236906 11 H 0.224036 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008190 9 C 0.008191 12 C 0.000122 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3570 YYYY= -104.5912 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= 18.9088 YYYX= 0.5440 YYYZ= 3.7502 ZZZX= -0.2719 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2061 YYZZ= -29.9209 XXYZ= 3.6348 YYXZ= 1.0083 ZZXY= 1.4117 N-N= 2.109458804148D+02 E-N=-9.599511012694D+02 KE= 2.311246842373D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044071199 0.029968984 0.011249776 2 1 0.004774571 -0.001554683 -0.001539944 3 1 0.004795766 -0.003205381 -0.000891712 4 6 0.039694244 -0.044919864 -0.012350540 5 1 -0.003916648 0.002277001 0.002088528 6 6 0.011124114 0.035410414 -0.003543733 7 1 0.002382585 -0.008203740 -0.004101457 8 1 -0.002504300 -0.004582429 0.009700395 9 6 -0.011124107 -0.035410429 0.003543776 10 1 0.002504292 0.004582426 -0.009700392 11 1 -0.002382584 0.008203747 0.004101457 12 6 -0.039694248 0.044919879 0.012350494 13 1 0.003916636 -0.002276989 -0.002088601 14 6 0.044071246 -0.029969029 -0.011249521 15 1 -0.004774594 0.001554708 0.001539789 16 1 -0.004795774 0.003205386 0.000891685 ------------------------------------------------------------------- Cartesian Forces: Max 0.044919879 RMS 0.018709225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840190 RMS 0.009138565 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786199D-02 EMin= 2.36824059D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012001 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D2 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D3 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D4 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D5 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D6 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D7 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D8 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D9 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D10 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D11 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D12 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D19 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D20 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D21 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D22 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D23 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D24 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D25 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D26 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D27 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D28 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D29 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.097316 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.087399 -0.098933 -0.122625 2 1 0 3.198435 -1.141631 -0.349609 3 1 0 3.968745 0.512724 -0.139640 4 6 0 1.908974 0.408178 0.163026 5 1 0 1.825069 1.456786 0.379031 6 6 0 0.623101 -0.408926 0.216864 7 1 0 0.735402 -1.264619 -0.436536 8 1 0 0.469744 -0.767659 1.229214 9 6 0 -0.623101 0.408926 -0.216864 10 1 0 -0.469744 0.767659 -1.229213 11 1 0 -0.735402 1.264619 0.436536 12 6 0 -1.908974 -0.408179 -0.163025 13 1 0 -1.825069 -1.456786 -0.379031 14 6 0 -3.087399 0.098933 0.122625 15 1 0 -3.198435 1.141630 0.349609 16 1 0 -3.968745 -0.512724 0.139640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736803 3.488534 1.524476 2.225288 7 H 2.643720 2.467634 3.701568 2.129553 3.042790 8 H 3.021056 3.174632 3.969402 2.142600 2.740050 9 C 3.746280 4.126256 4.593668 2.560415 2.728853 10 H 3.824759 4.227840 4.577373 2.779542 2.885743 11 H 4.097040 4.677942 4.798575 2.793031 2.568316 12 C 5.006097 5.163177 5.949470 3.917841 4.208919 13 H 5.103122 5.033467 6.124097 4.208919 4.731498 14 C 6.182833 6.424462 7.073130 5.006097 5.103122 15 H 6.424462 6.828041 7.211336 5.163177 5.033467 16 H 7.073130 7.211336 8.008326 5.949470 6.124097 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166689 2.160972 0.000000 10 H 2.160972 2.492161 3.046917 1.084924 0.000000 11 H 2.166689 3.053288 2.492161 1.082476 1.758484 12 C 2.560415 2.793031 2.779543 1.524476 2.142600 13 H 2.728853 2.568316 2.885743 2.225288 2.740050 14 C 3.746280 4.097040 3.824760 2.506813 3.021055 15 H 4.126256 4.677942 4.227840 2.736803 3.174632 16 H 4.593668 4.798575 4.577374 3.488534 3.969401 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 H 3.042790 1.073907 0.000000 14 C 2.643720 1.314322 2.065283 0.000000 15 H 2.467634 2.080243 3.028006 1.072879 0.000000 16 H 3.701568 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086559 0.139233 0.103073 2 1 0 3.187526 1.197661 0.246618 3 1 0 3.974190 -0.460309 0.165084 4 6 0 1.912592 -0.400635 -0.137312 5 1 0 1.838847 -1.463816 -0.269545 6 6 0 0.618240 0.396741 -0.250762 7 1 0 0.723619 1.302451 0.332624 8 1 0 0.458293 0.672840 -1.287703 9 6 0 -0.618239 -0.396741 0.250762 10 1 0 -0.458293 -0.672840 1.287703 11 1 0 -0.723619 -1.302451 -0.332624 12 6 0 -1.912592 0.400635 0.137312 13 1 0 -1.838847 1.463816 0.269545 14 6 0 -3.086559 -0.139233 -0.103073 15 1 0 -3.187526 -1.197661 -0.246618 16 1 0 -3.974190 0.460309 -0.165083 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162853 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487291215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles Convg = 0.3017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929299 0.001237813 -0.000718832 2 1 0.003065388 -0.000854711 -0.000855573 3 1 0.001246111 -0.001779495 -0.000197980 4 6 -0.006001861 -0.002464114 -0.000469642 5 1 -0.001645304 0.001515918 0.001948887 6 6 0.001408053 0.006911451 -0.001042468 7 1 -0.001268238 -0.002821762 0.000976768 8 1 -0.000717110 -0.000758890 0.000545332 9 6 -0.001408049 -0.006911448 0.001042482 10 1 0.000717115 0.000758893 -0.000545337 11 1 0.001268237 0.002821756 -0.000976768 12 6 0.006001855 0.002464113 0.000469642 13 1 0.001645305 -0.001515919 -0.001948883 14 6 0.000929287 -0.001237802 0.000718763 15 1 -0.003065386 0.000854709 0.000855593 16 1 -0.001246105 0.001779488 0.000198015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006911451 RMS 0.002348740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843758 RMS 0.001850574 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125159D-03 EMin= 2.34634100D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693778 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384255 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R10 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A4 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A13 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A14 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A18 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D2 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D3 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D4 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D5 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D6 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D7 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D8 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D9 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D10 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D11 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D12 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D19 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D20 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D21 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D22 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D23 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D24 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D25 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D26 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D27 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D28 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D29 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.235468 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057140 -0.088954 -0.155139 2 1 0 3.176357 -1.111553 -0.464689 3 1 0 3.944517 0.514616 -0.155467 4 6 0 1.889823 0.396928 0.206028 5 1 0 1.811094 1.429149 0.503635 6 6 0 0.604316 -0.400565 0.266838 7 1 0 0.715128 -1.311902 -0.312743 8 1 0 0.405229 -0.687582 1.296598 9 6 0 -0.604316 0.400564 -0.266838 10 1 0 -0.405229 0.687581 -1.296598 11 1 0 -0.715128 1.311902 0.312743 12 6 0 -1.889823 -0.396928 -0.206028 13 1 0 -1.811094 -1.429149 -0.503635 14 6 0 -3.057140 0.088953 0.155139 15 1 0 -3.176357 1.111553 0.464689 16 1 0 -3.944517 -0.514616 0.155468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075055 0.000000 3 H 1.073188 1.824860 0.000000 4 C 1.314973 2.092976 2.089569 0.000000 5 H 2.071534 3.042493 2.412941 1.077149 0.000000 6 C 2.508289 2.766953 3.488960 1.514008 2.204595 7 H 2.646783 2.474040 3.713469 2.137552 3.062838 8 H 3.081968 3.310745 4.010029 2.137644 2.661915 9 C 3.695723 4.076657 4.551625 2.538571 2.736022 10 H 3.727457 4.093497 4.500265 2.758555 2.950059 11 H 4.051089 4.649860 4.750493 2.763030 2.536136 12 C 4.956801 5.122867 5.905335 3.884033 4.187477 13 H 5.061351 4.997704 6.084940 4.187476 4.722785 14 C 6.124733 6.378236 7.021458 4.956801 5.061351 15 H 6.378236 6.794330 7.172710 5.122867 4.997704 16 H 7.021458 7.172710 7.961963 5.905335 6.084940 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 1.087391 1.753794 0.000000 9 C 1.545124 2.162310 2.155824 0.000000 10 H 2.155824 2.494214 3.045091 1.087391 0.000000 11 H 2.162310 3.053067 2.494214 1.085693 1.753794 12 C 2.538571 2.763030 2.758555 1.514008 2.137644 13 H 2.736022 2.536136 2.950059 2.204595 2.661915 14 C 3.695723 4.051089 3.727457 2.508289 3.081968 15 H 4.076657 4.649860 4.093497 2.766953 3.310745 16 H 4.551625 4.750493 4.500265 3.488960 4.010029 11 12 13 14 15 11 H 0.000000 12 C 2.137552 0.000000 13 H 3.062838 1.077149 0.000000 14 C 2.646783 1.314973 2.071534 0.000000 15 H 2.474040 2.092976 3.042493 1.075055 0.000000 16 H 3.713469 2.089569 2.412941 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056347 0.145196 0.125498 2 1 0 3.163817 1.200779 0.298532 3 1 0 3.951279 -0.442459 0.199599 4 6 0 1.893882 -0.397624 -0.162899 5 1 0 1.827063 -1.460702 -0.323060 6 6 0 0.598169 0.369612 -0.320051 7 1 0 0.699684 1.349983 0.135250 8 1 0 0.391499 0.517551 -1.377322 9 6 0 -0.598169 -0.369612 0.320051 10 1 0 -0.391499 -0.517551 1.377322 11 1 0 -0.699684 -1.349983 -0.135250 12 6 0 -1.893882 0.397624 0.162899 13 1 0 -1.827063 1.460702 0.323060 14 6 0 -3.056347 -0.145196 -0.125498 15 1 0 -3.163817 -1.200779 -0.298532 16 1 0 -3.951279 0.442459 -0.199600 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869113 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690495143 A.U. after 12 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080462 -0.000296635 -0.001429134 2 1 -0.000015423 0.000252319 0.000215469 3 1 0.000103347 0.000098823 -0.000398244 4 6 -0.002347175 -0.000332578 0.001367095 5 1 0.000284247 -0.000373605 0.000923451 6 6 0.001338451 -0.000334047 -0.000263889 7 1 0.000146453 -0.000206030 0.001133209 8 1 -0.000216612 0.000590776 -0.000340199 9 6 -0.001338459 0.000334054 0.000263865 10 1 0.000216618 -0.000590773 0.000340200 11 1 -0.000146454 0.000206029 -0.001133209 12 6 0.002347179 0.000332571 -0.001367068 13 1 -0.000284249 0.000373608 -0.000923461 14 6 -0.001080453 0.000296621 0.001429182 15 1 0.000015420 -0.000252316 -0.000215486 16 1 -0.000103352 -0.000098816 0.000398218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347179 RMS 0.000816026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459773 RMS 0.000504086 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38466821D-03 EMin= 1.23154968D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845471 RMS(Int)= 0.03608788 Iteration 2 RMS(Cart)= 0.04752588 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110401 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R10 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A13 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A14 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A18 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D2 0.02779 -0.00026 0.01233 -0.02983 -0.01750 0.01029 D3 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D4 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D5 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D6 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D7 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D8 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D9 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D10 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D11 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D12 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.09590 -0.00003 -0.01577 0.00536 -0.01040 -1.10630 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D19 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D20 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D21 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D22 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D23 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D24 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D25 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D26 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D27 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D28 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D29 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.420656 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996086 -0.066861 -0.202465 2 1 0 3.079474 -1.043236 -0.645535 3 1 0 3.893073 0.523211 -0.209057 4 6 0 1.868165 0.382047 0.306650 5 1 0 1.829536 1.374760 0.726237 6 6 0 0.570247 -0.379450 0.357321 7 1 0 0.692642 -1.359849 -0.094817 8 1 0 0.285523 -0.540295 1.394938 9 6 0 -0.570247 0.379450 -0.357321 10 1 0 -0.285523 0.540295 -1.394937 11 1 0 -0.692642 1.359848 0.094817 12 6 0 -1.868165 -0.382047 -0.306650 13 1 0 -1.829536 -1.374761 -0.726237 14 6 0 -2.996086 0.066861 0.202465 15 1 0 -3.079474 1.043235 0.645535 16 1 0 -3.893073 -0.523211 0.209057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075441 0.000000 3 H 1.073691 1.818299 0.000000 4 C 1.316405 2.098894 2.094309 0.000000 5 H 2.074029 3.048083 2.420350 1.078436 0.000000 6 C 2.509137 2.782544 3.489520 1.505669 2.190699 7 H 2.643721 2.469920 3.715067 2.139447 3.073230 8 H 3.181664 3.496089 4.088796 2.130690 2.549230 9 C 3.597486 3.927794 4.468094 2.527196 2.814906 10 H 3.543951 3.793729 4.343647 2.749330 3.109532 11 H 3.966180 4.533408 4.671304 2.749309 2.600056 12 C 4.875565 5.003114 5.832742 3.862660 4.222111 13 H 5.027083 4.920853 6.051282 4.222111 4.801911 14 C 6.007327 6.234087 6.916510 4.875565 5.027083 15 H 6.234087 6.629696 7.043945 5.003114 4.920853 16 H 6.916510 7.043945 7.867266 5.832742 6.051282 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 1.087928 1.748365 0.000000 9 C 1.545111 2.165400 2.156080 0.000000 10 H 2.156080 2.501533 3.045845 1.087928 0.000000 11 H 2.165400 3.058059 2.501533 1.086549 1.748365 12 C 2.527196 2.749309 2.749330 1.505669 2.130690 13 H 2.814906 2.600056 3.109532 2.190699 2.549230 14 C 3.597486 3.966181 3.543951 2.509137 3.181664 15 H 3.927794 4.533408 3.793729 2.782544 3.496089 16 H 4.468095 4.671304 4.343647 3.489520 4.088796 11 12 13 14 15 11 H 0.000000 12 C 2.139447 0.000000 13 H 3.073230 1.078436 0.000000 14 C 2.643721 1.316405 2.074029 0.000000 15 H 2.469920 2.098894 3.048083 1.075441 0.000000 16 H 3.715067 2.094309 2.420350 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994273 0.182665 0.151509 2 1 0 3.057960 1.248530 0.279759 3 1 0 3.903240 -0.360600 0.328863 4 6 0 1.875335 -0.420370 -0.190904 5 1 0 1.856757 -1.493881 -0.292164 6 6 0 0.561943 0.265320 -0.458986 7 1 0 0.664555 1.338505 -0.323578 8 1 0 0.272919 0.100969 -1.494862 9 6 0 -0.561943 -0.265320 0.458985 10 1 0 -0.272918 -0.100969 1.494862 11 1 0 -0.664555 -1.338505 0.323578 12 6 0 -1.875335 0.420370 0.190904 13 1 0 -1.856757 1.493881 0.292164 14 6 0 -2.994273 -0.182665 -0.151509 15 1 0 -3.057961 -1.248530 -0.279759 16 1 0 -3.903241 0.360600 -0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481198 1.3424844 1.3195704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512979545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692174743 A.U. after 12 cycles Convg = 0.5181D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550539 -0.000265623 -0.001696192 2 1 -0.001294644 -0.000042909 0.001149898 3 1 -0.000648966 0.000796016 0.000433506 4 6 0.001502467 0.002035017 0.000005400 5 1 0.001002149 -0.000977745 0.000226472 6 6 0.000408007 -0.004995932 0.002078802 7 1 0.000500866 0.001092599 -0.000100701 8 1 -0.000521980 0.000981782 -0.000939580 9 6 -0.000407994 0.004995923 -0.002078769 10 1 0.000521964 -0.000981790 0.000939581 11 1 -0.000500865 -0.001092595 0.000100702 12 6 -0.001502475 -0.002034998 -0.000005460 13 1 -0.001002141 0.000977735 -0.000226446 14 6 -0.000550553 0.000265650 0.001696138 15 1 0.001294652 0.000042897 -0.001149871 16 1 0.000648975 -0.000796028 -0.000433479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995932 RMS 0.001427773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317684 RMS 0.000813553 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11534455D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29899 -0.29899 Iteration 1 RMS(Cart)= 0.07699585 RMS(Int)= 0.00211502 Iteration 2 RMS(Cart)= 0.00283409 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R10 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A13 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A14 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A18 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D2 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D3 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D4 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D5 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13178 D6 2.04362 0.00062 0.08881 0.06134 0.15014 2.19377 D7 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D8 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D9 -1.10445 0.00064 0.08085 0.07555 0.15644 -0.94801 D10 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D11 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D12 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D19 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D20 -0.99880 -0.00015 -0.07976 -0.07028 -0.15003 -1.14883 D21 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D22 1.10445 -0.00064 -0.08085 -0.07555 -0.15644 0.94802 D23 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D24 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.01000 D25 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D26 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D27 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D28 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D29 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.211762 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956731 -0.048779 -0.231477 2 1 0 3.005604 -1.005955 -0.718266 3 1 0 3.862466 0.527512 -0.233668 4 6 0 1.858517 0.383284 0.350184 5 1 0 1.856743 1.344076 0.838296 6 6 0 0.552131 -0.366444 0.400597 7 1 0 0.681010 -1.369288 0.005531 8 1 0 0.221434 -0.462658 1.431207 9 6 0 -0.552131 0.366444 -0.400597 10 1 0 -0.221434 0.462658 -1.431208 11 1 0 -0.681010 1.369288 -0.005531 12 6 0 -1.858517 -0.383284 -0.350184 13 1 0 -1.856743 -1.344076 -0.838296 14 6 0 -2.956731 0.048778 0.231477 15 1 0 -3.005604 1.005955 0.718266 16 1 0 -3.862466 -0.527513 0.233669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074960 0.000000 3 H 1.073532 1.822243 0.000000 4 C 1.315706 2.094607 2.092247 0.000000 5 H 2.072301 3.043914 2.416362 1.077673 0.000000 6 C 2.506498 2.771346 3.487087 1.507077 2.195330 7 H 2.641747 2.461632 3.711702 2.139350 3.072164 8 H 3.227642 3.559075 4.124242 2.136416 2.508001 9 C 3.537390 3.826470 4.420687 2.524912 2.879808 10 H 3.435353 3.616474 4.256354 2.739681 3.200994 11 H 3.910899 4.443073 4.626426 2.747351 2.674486 12 C 4.828313 4.917610 5.794202 3.859338 4.266078 13 H 5.021510 4.875567 6.047956 4.266077 4.881301 14 C 5.932359 6.128941 6.851788 4.828313 5.021510 15 H 6.128941 6.499695 6.950214 4.917609 4.875568 16 H 6.851788 6.950214 7.810638 5.794202 6.047956 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.086635 1.750926 0.000000 9 C 1.548687 2.167567 2.154372 0.000000 10 H 2.154372 2.496928 3.040684 1.086635 0.000000 11 H 2.167567 3.058599 2.496928 1.085533 1.750926 12 C 2.524912 2.747351 2.739681 1.507077 2.136416 13 H 2.879807 2.674485 3.200994 2.195330 2.508001 14 C 3.537389 3.910899 3.435353 2.506498 3.227642 15 H 3.826470 4.443073 3.616474 2.771346 3.559075 16 H 4.420687 4.626425 4.256353 3.487087 4.124242 11 12 13 14 15 11 H 0.000000 12 C 2.139350 0.000000 13 H 3.072164 1.077673 0.000000 14 C 2.641747 1.315706 2.072301 0.000000 15 H 2.461632 2.094607 3.043914 1.074960 0.000000 16 H 3.711702 2.092247 2.416362 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954308 0.222505 0.144155 2 1 0 2.976736 1.297180 0.133697 3 1 0 3.875693 -0.265334 0.400152 4 6 0 1.868335 -0.456010 -0.158111 5 1 0 1.893088 -1.533349 -0.147776 6 6 0 0.541624 0.153556 -0.531669 7 1 0 0.642733 1.228347 -0.645611 8 1 0 0.208072 -0.244943 -1.485984 9 6 0 -0.541624 -0.153556 0.531669 10 1 0 -0.208072 0.244943 1.485984 11 1 0 -0.642733 -1.228347 0.645611 12 6 0 -1.868336 0.456010 0.158111 13 1 0 -1.893087 1.533349 0.147775 14 6 0 -2.954308 -0.222505 -0.144155 15 1 0 -2.976736 -1.297180 -0.133697 16 1 0 -3.875692 0.265334 -0.400153 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220218 1.3653890 1.3484931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938070993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692458174 A.U. after 12 cycles Convg = 0.5553D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125726 -0.000956151 0.000174928 2 1 -0.000659545 0.000203616 -0.000089956 3 1 -0.000408901 0.000532635 -0.000374678 4 6 0.000770923 0.000707493 0.001914393 5 1 0.000060970 -0.000068645 -0.000849894 6 6 0.000338124 -0.002136600 0.001040216 7 1 0.000180033 0.000575755 -0.000264963 8 1 0.000193372 0.000308742 -0.000589194 9 6 -0.000338153 0.002136616 -0.001040282 10 1 -0.000193352 -0.000308731 0.000589195 11 1 -0.000180034 -0.000575756 0.000264960 12 6 -0.000770893 -0.000707543 -0.001914275 13 1 -0.000060985 0.000068671 0.000849843 14 6 -0.001125695 0.000956095 -0.000174819 15 1 0.000659530 -0.000203593 0.000089907 16 1 0.000408882 -0.000532604 0.000374620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136616 RMS 0.000802432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032709 RMS 0.000475290 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03234 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48889242D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86285 0.14356 -0.00641 Iteration 1 RMS(Cart)= 0.00877891 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R10 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A13 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A14 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A18 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D2 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D3 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D4 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D5 0.13178 0.00012 -0.01695 0.02347 0.00654 0.13832 D6 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D7 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D8 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D9 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D10 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D11 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D12 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D19 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D20 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D21 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D22 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D23 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D24 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D25 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D26 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D27 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D28 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D29 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.025213 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954324 -0.051468 -0.225991 2 1 0 2.996122 -1.007680 -0.714931 3 1 0 3.854392 0.532936 -0.247010 4 6 0 1.859123 0.380600 0.362399 5 1 0 1.854775 1.347790 0.836330 6 6 0 0.550120 -0.369336 0.403645 7 1 0 0.681609 -1.368858 0.002859 8 1 0 0.211976 -0.467812 1.430524 9 6 0 -0.550120 0.369336 -0.403645 10 1 0 -0.211976 0.467811 -1.430524 11 1 0 -0.681609 1.368857 -0.002859 12 6 0 -1.859122 -0.380601 -0.362399 13 1 0 -1.854775 -1.347790 -0.836330 14 6 0 -2.954324 0.051468 0.225991 15 1 0 -2.996122 1.007680 0.714931 16 1 0 -3.854392 -0.532936 0.247010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073356 1.824576 0.000000 4 C 1.316189 2.093020 2.091815 0.000000 5 H 2.072548 3.042585 2.415798 1.077072 0.000000 6 C 2.505530 2.764349 3.486497 1.509170 2.199514 7 H 2.636877 2.450029 3.707534 2.139255 3.074275 8 H 3.230767 3.556108 4.133136 2.138641 2.519576 9 C 3.534086 3.816923 4.410332 2.528122 2.877226 10 H 3.427245 3.602921 4.235599 2.740735 3.191308 11 H 3.909875 4.436292 4.618840 2.750524 2.671690 12 C 4.826614 4.908249 5.787237 3.863950 4.268175 13 H 5.018008 4.864321 6.039787 4.268176 4.881056 14 C 5.926804 6.116775 6.842088 4.826614 5.018008 15 H 6.116775 6.481757 6.933993 4.908249 4.864321 16 H 6.842088 6.933993 7.797788 5.787238 6.039787 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 H 1.085596 1.752332 0.000000 9 C 1.551734 2.168805 2.155407 0.000000 10 H 2.155407 2.495282 3.039855 1.085596 0.000000 11 H 2.168805 3.058346 2.495282 1.084879 1.752332 12 C 2.528122 2.750524 2.740735 1.509170 2.138641 13 H 2.877226 2.671690 3.191309 2.199514 2.519576 14 C 3.534086 3.909875 3.427245 2.505530 3.230767 15 H 3.816923 4.436292 3.602921 2.764349 3.556108 16 H 4.410332 4.618840 4.235599 3.486497 4.133136 11 12 13 14 15 11 H 0.000000 12 C 2.139255 0.000000 13 H 3.074275 1.077072 0.000000 14 C 2.636877 1.316189 2.072548 0.000000 15 H 2.450029 2.093020 3.042585 1.074779 0.000000 16 H 3.707534 2.091815 2.415798 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951443 0.223958 0.143457 2 1 0 2.966315 1.298592 0.133899 3 1 0 3.867096 -0.261665 0.422459 4 6 0 1.869413 -0.458581 -0.165906 5 1 0 1.892253 -1.535059 -0.138383 6 6 0 0.540491 0.154144 -0.534863 7 1 0 0.643983 1.228586 -0.643608 8 1 0 0.201469 -0.242372 -1.486891 9 6 0 -0.540491 -0.154144 0.534863 10 1 0 -0.201469 0.242372 1.486891 11 1 0 -0.643983 -1.228586 0.643608 12 6 0 -1.869413 0.458581 0.165906 13 1 0 -1.892253 1.535059 0.138383 14 6 0 -2.951443 -0.223958 -0.143457 15 1 0 -2.966315 -1.298592 -0.133899 16 1 0 -3.867097 0.261665 -0.422458 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947170 1.3670197 1.3503301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578645072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692520658 A.U. after 9 cycles Convg = 0.8054D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104145 0.000090376 -0.000322374 2 1 -0.000010831 -0.000014724 0.000230763 3 1 0.000113091 -0.000114584 0.000268057 4 6 -0.000304762 0.000325200 -0.000854519 5 1 0.000045936 -0.000228120 0.000214927 6 6 0.000386687 -0.000556920 0.000877329 7 1 0.000127512 0.000116855 -0.000030217 8 1 -0.000035066 -0.000068305 -0.000031139 9 6 -0.000386670 0.000556910 -0.000877294 10 1 0.000035057 0.000068301 0.000031139 11 1 -0.000127511 -0.000116855 0.000030219 12 6 0.000304738 -0.000325169 0.000854442 13 1 -0.000045926 0.000228105 -0.000214893 14 6 0.000104137 -0.000090357 0.000322336 15 1 0.000010837 0.000014713 -0.000230741 16 1 -0.000113082 0.000114573 -0.000268034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877329 RMS 0.000327261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552744 RMS 0.000150743 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94914858D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.28972 -0.14794 0.10025 Iteration 1 RMS(Cart)= 0.01253620 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R10 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A13 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A14 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A18 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D2 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D3 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D4 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D5 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D6 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D7 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D8 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D9 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D10 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D11 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D12 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D19 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D20 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D21 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D22 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D23 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D24 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D25 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D26 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D27 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D28 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 D29 -0.00342 -0.00013 0.00005 0.00059 0.00064 -0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030121 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.960707 -0.053111 -0.224084 2 1 0 3.006498 -1.014339 -0.702432 3 1 0 3.861873 0.529806 -0.240118 4 6 0 1.860865 0.383532 0.352298 5 1 0 1.853538 1.352676 0.821750 6 6 0 0.554458 -0.370804 0.397242 7 1 0 0.687810 -1.366054 -0.013080 8 1 0 0.224384 -0.479369 1.425672 9 6 0 -0.554458 0.370804 -0.397242 10 1 0 -0.224384 0.479368 -1.425672 11 1 0 -0.687810 1.366054 0.013080 12 6 0 -1.860865 -0.383532 -0.352298 13 1 0 -1.853538 -1.352676 -0.821750 14 6 0 -2.960707 0.053111 0.224084 15 1 0 -3.006498 1.014338 0.702432 16 1 0 -3.861872 -0.529807 0.240117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073382 1.824770 0.000000 4 C 1.316254 2.092600 2.091981 0.000000 5 H 2.072638 3.042237 2.416213 1.076884 0.000000 6 C 2.505396 2.763317 3.486591 1.509219 2.199590 7 H 2.633325 2.444427 3.704120 2.137898 3.073655 8 H 3.223484 3.543329 4.126089 2.138877 2.524926 9 C 3.544865 3.833037 4.421984 2.528983 2.872013 10 H 3.445599 3.632195 4.255065 2.742011 3.182975 11 H 3.921983 4.452655 4.632821 2.752483 2.666941 12 C 4.834580 4.920542 5.796248 3.864727 4.264926 13 H 5.022253 4.873259 6.045490 4.264926 4.874672 14 C 5.939299 6.132325 6.854948 4.834580 5.022253 15 H 6.132325 6.499638 6.949654 4.920542 4.873259 16 H 6.854948 6.949654 7.810867 5.796248 6.045490 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085543 1.752422 0.000000 9 C 1.552702 2.169674 2.156944 0.000000 10 H 2.156944 2.496617 3.041502 1.085543 0.000000 11 H 2.169674 3.058991 2.496617 1.084744 1.752422 12 C 2.528983 2.752483 2.742011 1.509219 2.138877 13 H 2.872013 2.666941 3.182975 2.199590 2.524926 14 C 3.544865 3.921983 3.445599 2.505396 3.223484 15 H 3.833037 4.452655 3.632195 2.763317 3.543329 16 H 4.421984 4.632821 4.255065 3.486591 4.126089 11 12 13 14 15 11 H 0.000000 12 C 2.137898 0.000000 13 H 3.073655 1.076884 0.000000 14 C 2.633325 1.316254 2.072638 0.000000 15 H 2.444427 2.092600 3.042237 1.074650 0.000000 16 H 3.704120 2.091981 2.416213 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958021 0.217310 0.147325 2 1 0 2.977737 1.291692 0.161054 3 1 0 3.874369 -0.278775 0.404924 4 6 0 1.870761 -0.452826 -0.170966 5 1 0 1.889698 -1.529540 -0.173656 6 6 0 0.544782 0.175225 -0.524623 7 1 0 0.651189 1.252883 -0.587873 8 1 0 0.212950 -0.181115 -1.494835 9 6 0 -0.544782 -0.175225 0.524623 10 1 0 -0.212950 0.181115 1.494835 11 1 0 -0.651189 -1.252883 0.587873 12 6 0 -1.870761 0.452826 0.170966 13 1 0 -1.889698 1.529540 0.173656 14 6 0 -2.958021 -0.217310 -0.147325 15 1 0 -2.977737 -1.291692 -0.161054 16 1 0 -3.874369 0.278775 -0.404924 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364471 1.3627372 1.3452941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628364422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534466 A.U. after 10 cycles Convg = 0.7710D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127864 0.000094514 0.000021136 2 1 0.000013182 0.000003515 0.000004288 3 1 0.000006030 -0.000017421 0.000014533 4 6 0.000006835 -0.000181494 -0.000091395 5 1 -0.000026388 0.000017849 0.000031953 6 6 0.000241268 0.000057571 -0.000019116 7 1 -0.000033089 -0.000017761 -0.000019590 8 1 -0.000067734 0.000060492 0.000007594 9 6 -0.000241267 -0.000057571 0.000019117 10 1 0.000067733 -0.000060493 -0.000007594 11 1 0.000033088 0.000017761 0.000019590 12 6 -0.000006830 0.000181491 0.000091401 13 1 0.000026388 -0.000017848 -0.000031955 14 6 0.000127859 -0.000094507 -0.000021151 15 1 -0.000013181 -0.000003517 -0.000004284 16 1 -0.000006028 0.000017419 -0.000014528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241268 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151902 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18208931D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02054 0.00124 Iteration 1 RMS(Cart)= 0.00325350 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R10 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A13 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A14 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A18 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D2 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D3 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D4 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D5 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D6 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D7 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D8 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D9 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D10 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D11 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D12 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D19 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D20 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D21 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D22 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D23 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D24 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D25 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D26 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D27 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D28 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D29 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007997 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958940 -0.052387 -0.225193 2 1 0 3.003846 -1.012480 -0.705889 3 1 0 3.860357 0.530148 -0.240904 4 6 0 1.860239 0.383020 0.354011 5 1 0 1.853839 1.351052 0.825855 6 6 0 0.553621 -0.370340 0.398888 7 1 0 0.686462 -1.366748 -0.008848 8 1 0 0.221489 -0.475721 1.427004 9 6 0 -0.553621 0.370339 -0.398888 10 1 0 -0.221489 0.475721 -1.427004 11 1 0 -0.686462 1.366748 0.008848 12 6 0 -1.860239 -0.383020 -0.354011 13 1 0 -1.853839 -1.351052 -0.825855 14 6 0 -2.958940 0.052386 0.225193 15 1 0 -3.003846 1.012480 0.705889 16 1 0 -3.860357 -0.530149 0.240904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.440694 3.624574 4.251030 2.741204 3.185681 11 H 3.918887 4.448589 4.629885 2.751825 2.668497 12 C 4.832225 4.917251 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876105 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.128269 6.495071 6.945959 4.917251 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.156500 2.496043 3.040860 1.085559 0.000000 11 H 2.169656 3.058959 2.496043 1.084769 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138749 13 H 2.873614 2.668497 3.185681 2.199104 2.522508 14 C 3.542168 3.918887 3.440694 2.505221 3.225307 15 H 3.829101 4.448589 3.624574 2.763418 3.546667 16 H 4.419694 4.629885 4.251030 3.486361 4.127353 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072580 0.000000 15 H 2.445740 2.092521 3.042209 1.074646 0.000000 16 H 3.704818 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218950 0.146530 2 1 0 2.974881 1.293409 0.153823 3 1 0 3.872959 -0.274552 0.407748 4 6 0 1.870200 -0.454176 -0.169086 5 1 0 1.890260 -1.530907 -0.165355 6 6 0 0.543872 0.169748 -0.527397 7 1 0 0.649510 1.246741 -0.602560 8 1 0 0.210047 -0.197588 -1.492832 9 6 0 -0.543872 -0.169748 0.527397 10 1 0 -0.210047 0.197588 1.492832 11 1 0 -0.649510 -1.246741 0.602560 12 6 0 -1.870200 0.454176 0.169086 13 1 0 -1.890260 1.530907 0.165355 14 6 0 -2.956243 -0.218950 -0.146530 15 1 0 -2.974881 -1.293409 -0.153823 16 1 0 -3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053269 1.3639169 1.3466843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977088629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.6060D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026779 0.000001649 0.000002664 2 1 0.000002920 -0.000005569 -0.000001817 3 1 -0.000003402 0.000000372 -0.000006758 4 6 -0.000027598 -0.000000971 -0.000002968 5 1 0.000002557 0.000004400 0.000008945 6 6 0.000067580 -0.000016120 0.000040553 7 1 -0.000019355 0.000004256 -0.000001590 8 1 -0.000002574 -0.000002458 -0.000001180 9 6 -0.000067580 0.000016119 -0.000040553 10 1 0.000002575 0.000002458 0.000001180 11 1 0.000019356 -0.000004256 0.000001590 12 6 0.000027596 0.000000973 0.000002965 13 1 -0.000002557 -0.000004400 -0.000008945 14 6 -0.000026776 -0.000001653 -0.000002657 15 1 -0.000002921 0.000005570 0.000001815 16 1 0.000003402 -0.000000370 0.000006755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067580 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059789 RMS 0.000010276 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08705 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52237367D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00089 0.00207 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017115 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A13 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A14 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A18 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D2 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D3 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D4 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D5 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D6 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D7 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D8 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D9 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D10 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D11 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D12 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D19 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D20 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D21 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D22 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D23 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D24 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D25 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D26 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D27 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D28 -3.14141 0.00000 0.00003 0.00013 0.00016 -3.14126 D29 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037298D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9612 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3445 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4122 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9612 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2258 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2691 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9374 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2398 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8228 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.8156 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2258 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2691 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7722 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958940 -0.052387 -0.225193 2 1 0 3.003846 -1.012480 -0.705889 3 1 0 3.860357 0.530148 -0.240904 4 6 0 1.860239 0.383020 0.354011 5 1 0 1.853839 1.351052 0.825855 6 6 0 0.553621 -0.370340 0.398888 7 1 0 0.686462 -1.366748 -0.008848 8 1 0 0.221489 -0.475721 1.427004 9 6 0 -0.553621 0.370339 -0.398888 10 1 0 -0.221489 0.475721 -1.427004 11 1 0 -0.686462 1.366748 0.008848 12 6 0 -1.860239 -0.383020 -0.354011 13 1 0 -1.853839 -1.351052 -0.825855 14 6 0 -2.958940 0.052386 0.225193 15 1 0 -3.003846 1.012480 0.705889 16 1 0 -3.860357 -0.530149 0.240904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.440694 3.624574 4.251030 2.741204 3.185681 11 H 3.918887 4.448589 4.629885 2.751825 2.668497 12 C 4.832225 4.917251 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876105 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.128269 6.495071 6.945959 4.917251 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.156500 2.496043 3.040860 1.085559 0.000000 11 H 2.169656 3.058959 2.496043 1.084769 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138749 13 H 2.873614 2.668497 3.185681 2.199104 2.522508 14 C 3.542168 3.918887 3.440694 2.505221 3.225307 15 H 3.829101 4.448589 3.624574 2.763418 3.546667 16 H 4.419694 4.629885 4.251030 3.486361 4.127353 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072580 0.000000 15 H 2.445740 2.092521 3.042209 1.074646 0.000000 16 H 3.704818 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218950 0.146530 2 1 0 2.974881 1.293409 0.153823 3 1 0 3.872959 -0.274552 0.407748 4 6 0 1.870200 -0.454176 -0.169086 5 1 0 1.890260 -1.530907 -0.165355 6 6 0 0.543872 0.169748 -0.527397 7 1 0 0.649510 1.246741 -0.602560 8 1 0 0.210047 -0.197588 -1.492832 9 6 0 -0.543872 -0.169748 0.527397 10 1 0 -0.210047 0.197588 1.492832 11 1 0 -0.649510 -1.246741 0.602560 12 6 0 -1.870200 0.454176 0.169086 13 1 0 -1.890260 1.530907 0.165355 14 6 0 -2.956243 -0.218950 -0.146530 15 1 0 -2.974881 -1.293409 -0.153823 16 1 0 -3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053269 1.3639169 1.3466843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469531 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268853 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049643 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082180 -0.000137 0.234554 10 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 11 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000918 0.000182 -0.000055 2 H 0.002263 0.000058 0.000056 0.000062 0.000003 -0.000001 3 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 4 C -0.049643 -0.045509 -0.082180 0.000959 -0.000107 0.004460 5 H 0.002211 -0.000553 -0.000137 0.000209 0.001403 -0.000032 6 C 0.391661 0.382656 0.234554 -0.049134 -0.043498 -0.082180 7 H 0.499274 -0.022574 -0.043498 -0.001045 0.002813 -0.000107 8 H -0.022574 0.500985 -0.049134 0.003368 -0.001045 0.000959 9 C -0.043498 -0.049134 5.462989 0.382656 0.391661 0.273842 10 H -0.001045 0.003368 0.382656 0.500985 -0.022574 -0.045509 11 H 0.002813 -0.001045 0.391661 -0.022574 0.499274 -0.049643 12 C -0.000107 0.000959 0.273842 -0.045509 -0.049643 5.268853 13 H 0.001403 0.000209 -0.040147 -0.000553 0.002211 0.398238 14 C 0.000182 0.000918 -0.080102 0.000950 0.001785 0.544571 15 H 0.000003 0.000062 -0.001951 0.000058 0.002263 -0.054808 16 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H -0.000553 0.000950 0.000058 -0.000059 11 H 0.002211 0.001785 0.002263 0.000055 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.228721 11 H 0.215216 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= 36.2173 YYYX= 1.7141 YYYZ= 0.1251 ZZZX= 1.0228 ZZZY= 1.3288 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= 0.6187 ZZXY= 0.2038 N-N= 2.130977088629D+02 E-N=-9.643706299674D+02 KE= 2.312831656843D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|ALF10|05-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,2.9589402305,-0.052 3867375,-0.2251927255|H,3.0038463185,-1.0124799337,-0.7058885842|H,3.8 603566455,0.5301483391,-0.2409044244|C,1.8602387372,0.3830195347,0.354 0114011|H,1.8538394166,1.3510519563,0.8258551592|C,0.5536209525,-0.370 3396394,0.398887976|H,0.6864617217,-1.3667477547,-0.0088483122|H,0.221 4892454,-0.4757210365,1.4270035967|C,-0.5536208862,0.3703393918,-0.398 887988|H,-0.2214891837,0.4757207841,-1.4270036107|H,-0.6864616563,1.36 67475076,0.0088482987|C,-1.8602386692,-0.3830197845,-0.3540114098|H,-1 .8538393536,-1.3510521969,-0.8258551867|C,-2.958940161,0.0523864859,0. 2251927217|H,-3.0038462333,1.0124796606,0.7058886245|H,-3.8603565647,- 0.5301486071,0.2409044535||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6925353|RMSD=6.060e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.0 967033,1.1642682,-1.2609715,0.4786713,-1.1457218,1.8150726|PG=C01 [X(C 6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:21:56 2013.