Entering Link 1 = C:\G09W\l1.exe PID= 2244. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\xt810\Desktop\12345\hex_anti2_opt.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; ------------- hex_anti_2opt ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.233 1.21052 0.00425 C -2.99623 1.76412 -0.01769 H -4.6963 0.89971 -0.90879 H -4.74619 1.08422 0.93462 H -2.48303 1.89042 -0.94805 C -2.32942 2.21146 1.29642 C -0.80029 2.08414 1.16542 H -2.67147 1.59183 2.09889 H -2.58652 3.23036 1.49801 C -0.13349 2.53148 2.47952 H -0.5432 1.06524 0.96383 H -0.45825 2.70378 0.36295 C 1.10328 3.08509 2.45758 H -0.64669 2.40519 3.40989 H 1.56658 3.3959 3.37063 H 1.61648 3.21138 1.52722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.54 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.3552 estimate D2E/DX2 ! ! R13 R(10,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 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(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,10,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,10,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,10,14) 120.0 estimate D2E/DX2 ! ! A22 A(10,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(10,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) -60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 60.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 60.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 180.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 60.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) 180.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,7,10,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,7,10,14) 30.0 estimate D2E/DX2 ! ! D22 D(11,7,10,13) 90.0 estimate D2E/DX2 ! ! D23 D(11,7,10,14) -90.0 estimate D2E/DX2 ! ! D24 D(12,7,10,13) -30.0 estimate D2E/DX2 ! ! D25 D(12,7,10,14) 150.0 estimate D2E/DX2 ! ! D26 D(7,10,13,15) -179.9998 estimate D2E/DX2 ! ! D27 D(7,10,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,10,13,15) 0.0002 estimate D2E/DX2 ! ! D29 D(14,10,13,16) -179.9999 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 -4.232997 1.210515 0.004250 2 6 0 -2.996226 1.764124 -0.017687 3 1 0 -4.696296 0.899705 -0.908795 4 1 0 -4.746192 1.084222 0.934616 5 1 0 -2.483030 1.890416 -0.948053 6 6 0 -2.329422 2.211459 1.296415 7 6 0 -0.800295 2.084145 1.165420 8 1 0 -2.671470 1.591827 2.098886 9 1 0 -2.586522 3.230361 1.498006 10 6 0 -0.133491 2.531480 2.479522 11 1 0 -0.543195 1.065243 0.963829 12 1 0 -0.458247 2.703777 0.362949 13 6 0 1.103280 3.085089 2.457584 14 1 0 -0.646687 2.405188 3.409887 15 1 0 1.566579 3.395897 3.370630 16 1 0 1.616475 3.211382 1.527219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 C 3.727598 2.514809 4.569911 4.077159 2.708485 8 H 2.640315 2.148263 3.691219 2.432624 3.067328 9 H 3.003658 2.148263 3.959267 3.096368 2.790944 10 C 4.967682 3.875582 5.912915 5.075263 4.204707 11 H 3.815302 2.732978 4.558768 4.203142 2.845902 12 H 4.075197 2.732978 4.778395 4.619116 2.545589 13 C 6.165121 4.967682 7.052906 6.367042 5.087949 14 H 5.087949 4.204707 6.108750 4.967681 4.756972 15 H 7.052906 5.912915 7.985490 7.150461 6.108750 16 H 6.367042 5.075263 7.150460 6.734948 4.967681 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 C 2.514809 1.540000 2.732978 2.732978 0.000000 11 H 2.148263 1.070000 2.468846 3.024610 2.148263 12 H 2.148263 1.070000 3.024610 2.468846 2.148263 13 C 3.727598 2.509019 4.075197 3.815302 1.355200 14 H 2.708485 2.272510 2.545589 2.845902 1.070000 15 H 4.569911 3.490808 4.778395 4.558769 2.105120 16 H 4.077159 2.691159 4.619116 4.203141 2.105120 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 3.003658 2.640315 0.000000 14 H 2.790944 3.067328 2.105120 0.000000 15 H 3.959266 3.691219 1.070000 2.425200 0.000000 16 H 3.096368 2.432624 1.070000 3.052261 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 6 0 1.882488 -0.439273 0.135327 3 1 0 3.965228 -0.435667 -0.170791 4 1 0 3.131918 1.219232 -0.210818 5 1 0 1.827576 -1.501943 0.247648 6 6 0 0.604112 0.413094 0.239379 7 6 0 -0.604112 -0.413094 -0.239379 8 1 0 0.705598 1.284487 -0.373218 9 1 0 0.453884 0.707970 1.256915 10 6 0 -1.882488 0.439273 -0.135327 11 1 0 -0.453884 -0.707970 -1.256915 12 1 0 -0.705598 -1.284487 0.373218 13 6 0 -3.077006 -0.156562 0.098496 14 1 0 -1.827576 1.501943 -0.247648 15 1 0 -3.965229 0.435667 0.170789 16 1 0 -3.131918 -1.219232 0.210818 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753048 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 210.9458805590 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) = -231.680294547 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 0.540405 0.393662 0.400332 -0.038773 -0.085311 2 C 0.540405 5.278820 -0.051049 -0.054113 0.398196 0.277539 3 H 0.393662 -0.051049 0.465117 -0.018968 -0.001300 0.002666 4 H 0.400332 -0.054113 -0.018968 0.463262 0.001977 -0.001583 5 H -0.038773 0.398196 -0.001300 0.001977 0.446657 -0.032422 6 C -0.085311 0.277539 0.002666 -0.001583 -0.032422 5.451121 7 C 0.002974 -0.079870 -0.000074 0.000020 -0.002282 0.235494 8 H -0.000133 -0.045351 0.000062 0.001584 0.001724 0.392744 9 H -0.001327 -0.045504 -0.000059 0.000271 0.001060 0.382889 10 C -0.000074 0.004563 0.000000 0.000000 0.000020 -0.079870 11 H 0.000133 0.000297 -0.000003 0.000007 0.000477 -0.046820 12 H 0.000064 -0.001007 0.000001 0.000001 0.001669 -0.044334 13 C 0.000000 -0.000074 0.000000 0.000000 0.000000 0.002974 14 H 0.000000 0.000020 0.000000 0.000000 0.000001 -0.002282 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C 0.002974 -0.000133 -0.001327 -0.000074 0.000133 0.000064 2 C -0.079870 -0.045351 -0.045504 0.004563 0.000297 -0.001007 3 H -0.000074 0.000062 -0.000059 0.000000 -0.000003 0.000001 4 H 0.000020 0.001584 0.000271 0.000000 0.000007 0.000001 5 H -0.002282 0.001724 0.001060 0.000020 0.000477 0.001669 6 C 0.235494 0.392744 0.382889 -0.079870 -0.046820 -0.044334 7 C 5.451121 -0.044334 -0.046820 0.277539 0.382889 0.392744 8 H -0.044334 0.490198 -0.022753 -0.001007 -0.001510 0.003005 9 H -0.046820 -0.022753 0.492632 0.000297 0.003303 -0.001510 10 C 0.277539 -0.001007 0.000297 5.278820 -0.045504 -0.045351 11 H 0.382889 -0.001510 0.003303 -0.045504 0.492632 -0.022753 12 H 0.392744 0.003005 -0.001510 -0.045351 -0.022753 0.490198 13 C -0.085311 0.000064 0.000133 0.540405 -0.001327 -0.000133 14 H -0.032422 0.001669 0.000477 0.398196 0.001060 0.001724 15 H 0.002666 0.000001 -0.000003 -0.051049 -0.000059 0.000062 16 H -0.001583 0.000001 0.000007 -0.054113 0.000271 0.001584 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000074 0.000020 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.002974 -0.002282 -0.000074 0.000020 7 C -0.085311 -0.032422 0.002666 -0.001583 8 H 0.000064 0.001669 0.000001 0.000001 9 H 0.000133 0.000477 -0.000003 0.000007 10 C 0.540405 0.398196 -0.051049 -0.054113 11 H -0.001327 0.001060 -0.000059 0.000271 12 H -0.000133 0.001724 0.000062 0.001584 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.425466 2 C -0.222873 3 H 0.209944 4 H 0.207209 5 H 0.222995 6 C -0.452752 7 C -0.452752 8 H 0.224036 9 H 0.236906 10 C -0.222873 11 H 0.236906 12 H 0.224036 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 C 0.000122 6 C 0.008190 7 C 0.008191 10 C 0.000122 13 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= -18.9090 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6348 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458805590D+02 E-N=-9.599511015330D+02 KE= 2.311246842498D+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 0.049605786 0.020506155 -0.009259184 2 6 -0.052653541 -0.019286507 0.024527501 3 1 -0.005440161 -0.001916263 0.000895372 4 1 -0.004512480 -0.002653783 -0.000424094 5 1 0.004003040 0.002895987 -0.000689740 6 6 0.007832699 -0.008998899 -0.035325193 7 6 -0.007832728 0.008998945 0.035325194 8 1 -0.005059756 -0.003980309 0.006953852 9 1 -0.001999241 0.010324777 0.003281741 10 6 0.052653520 0.019286519 -0.024527515 11 1 0.001999249 -0.010324776 -0.003281733 12 1 0.005059759 0.003980310 -0.006953857 13 6 -0.049605734 -0.020506248 0.009259198 14 1 -0.004003023 -0.002896024 0.000689746 15 1 0.005440125 0.001916342 -0.000895381 16 1 0.004512485 0.002653772 0.000424093 ------------------------------------------------------------------- Cartesian Forces: Max 0.052653541 RMS 0.018709223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840187 RMS 0.009138564 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743119 trying DSYEV. 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=-1.52786191D-02 EMin= 2.36824029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04011999 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151539 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 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 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 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R9 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 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 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A10 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A16 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 D2 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D3 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D4 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D5 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D6 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D7 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D8 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D9 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D10 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D14 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D15 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D20 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D21 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D22 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D23 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D24 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D25 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D26 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D27 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D29 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.098517 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 -4.235989 1.203640 -0.006207 2 6 0 -3.044826 1.758955 0.007862 3 1 0 -4.701288 0.904529 -0.925562 4 1 0 -4.774968 1.032089 0.905463 5 1 0 -2.524098 1.912206 -0.918762 6 6 0 -2.336515 2.217695 1.277461 7 6 0 -0.793202 2.077909 1.184374 8 1 0 -2.700999 1.622722 2.105056 9 1 0 -2.581655 3.257295 1.467720 10 6 0 -0.084891 2.536649 2.453973 11 1 0 -0.548062 1.038309 0.994115 12 1 0 -0.428718 2.672881 0.356779 13 6 0 1.106272 3.091964 2.468041 14 1 0 -0.605619 2.383397 3.380597 15 1 0 1.571571 3.391075 3.387397 16 1 0 1.645250 3.263515 1.556371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 H 1.072933 2.084512 0.000000 4 H 1.072879 2.080243 1.836941 0.000000 5 H 2.065283 1.073907 2.399087 3.028006 0.000000 6 C 2.506813 1.524476 3.488534 2.736803 2.225288 7 C 3.746280 2.560414 4.593668 4.126256 2.728853 8 H 2.643720 2.129553 3.701568 2.467634 3.042790 9 H 3.021056 2.142600 3.969401 3.174632 2.740050 10 C 5.006097 3.917841 5.949470 5.163177 4.208919 11 H 3.824759 2.779542 4.577373 4.227840 2.885743 12 H 4.097040 2.793031 4.798575 4.677942 2.568316 13 C 6.182833 5.006097 7.073130 6.424462 5.103122 14 H 5.103122 4.208919 6.124097 5.033467 4.731498 15 H 7.073130 5.949470 8.008326 7.211336 6.124097 16 H 6.424462 5.163177 7.211336 6.828041 5.033467 6 7 8 9 10 6 C 0.000000 7 C 1.552424 0.000000 8 H 1.082476 2.166689 0.000000 9 H 1.084924 2.160972 1.758484 0.000000 10 C 2.560414 1.524476 2.793031 2.779542 0.000000 11 H 2.160972 1.084924 2.492161 3.046917 2.142600 12 H 2.166689 1.082476 3.053288 2.492161 2.129553 13 C 3.746280 2.506813 4.097040 3.824759 1.314322 14 H 2.728853 2.225288 2.568316 2.885743 1.073907 15 H 4.593668 3.488534 4.798575 4.577373 2.084512 16 H 4.126256 2.736803 4.677941 4.227840 2.080243 11 12 13 14 15 11 H 0.000000 12 H 1.758484 0.000000 13 C 3.021055 2.643720 0.000000 14 H 2.740050 3.042790 2.065283 0.000000 15 H 3.969401 3.701568 1.072933 2.399087 0.000000 16 H 3.174632 2.467634 1.072879 3.028006 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 6 0 1.912591 -0.400635 0.137312 3 1 0 3.974190 -0.460309 -0.165084 4 1 0 3.187526 1.197661 -0.246618 5 1 0 1.838847 -1.463816 0.269545 6 6 0 0.618239 0.396741 0.250762 7 6 0 -0.618239 -0.396741 -0.250762 8 1 0 0.723619 1.302451 -0.332624 9 1 0 0.458293 0.672841 1.287703 10 6 0 -1.912592 0.400635 -0.137312 11 1 0 -0.458293 -0.672841 -1.287703 12 1 0 -0.723619 -1.302451 0.332624 13 6 0 -3.086559 -0.139233 0.103073 14 1 0 -1.838847 1.463816 -0.269545 15 1 0 -3.974190 0.460309 0.165084 16 1 0 -3.187526 -1.197661 0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162855 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 211.2487295102 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 0.001527378 -0.000529758 -0.000546627 2 6 0.004088948 0.001350233 0.004875661 3 1 -0.001865603 -0.000396282 0.001058799 4 1 -0.002856992 -0.001586585 -0.000423682 5 1 0.001724430 0.002204314 -0.000985134 6 6 0.002255907 -0.001887158 -0.006495167 7 6 -0.002255897 0.001887148 0.006495169 8 1 -0.000439208 0.001486839 0.002849781 9 1 0.000146515 0.000772760 0.000876872 10 6 -0.004088955 -0.001350210 -0.004875663 11 1 -0.000146522 -0.000772765 -0.000876881 12 1 0.000439206 -0.001486840 -0.002849777 13 6 -0.001527390 0.000529784 0.000546630 14 1 -0.001724423 -0.002204325 0.000985136 15 1 0.001865606 0.000396275 -0.001058799 16 1 0.002856999 0.001586569 0.000423684 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495169 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843761 RMS 0.001850573 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125015D-03 EMin= 2.34633985D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693789 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 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 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R9 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 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 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A10 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A13 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A16 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D2 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D3 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D4 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D5 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D6 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D7 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D8 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D9 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D10 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D13 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D14 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D15 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D20 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D21 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D22 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D23 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D24 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D25 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D26 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D27 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.241481 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.198644 1.179864 0.004394 2 6 0 -3.042518 1.806236 0.017952 3 1 0 -4.676351 0.895737 -0.913648 4 1 0 -4.718222 0.925364 0.910491 5 1 0 -2.550709 2.037632 -0.912010 6 6 0 -2.326732 2.270134 1.268819 7 6 0 -0.802985 2.025470 1.193016 8 1 0 -2.731277 1.750509 2.131989 9 1 0 -2.502477 3.333545 1.412657 10 6 0 -0.087199 2.489368 2.443883 11 1 0 -0.627240 0.962059 1.049177 12 1 0 -0.398440 2.545095 0.329845 13 6 0 1.068927 3.115740 2.457440 14 1 0 -0.579008 2.257972 3.373845 15 1 0 1.546634 3.399866 3.375482 16 1 0 1.588505 3.370240 1.551343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 H 1.073188 2.089569 0.000000 4 H 1.075055 2.092976 1.824860 0.000000 5 H 2.071534 1.077149 2.412941 3.042493 0.000000 6 C 2.508289 1.514008 3.488960 2.766953 2.204595 7 C 3.695723 2.538571 4.551625 4.076657 2.736022 8 H 2.646783 2.137552 3.713469 2.474040 3.062838 9 H 3.081968 2.137644 4.010029 3.310745 2.661915 10 C 4.956801 3.884033 5.905335 5.122867 4.187476 11 H 3.727457 2.758555 4.500265 4.093497 2.950059 12 H 4.051089 2.763030 4.750492 4.649859 2.536136 13 C 6.124733 4.956801 7.021458 6.378235 5.061351 14 H 5.061351 4.187477 6.084940 4.997704 4.722785 15 H 7.021458 5.905335 7.961963 7.172710 6.084940 16 H 6.378235 5.122867 7.172710 6.794330 4.997704 6 7 8 9 10 6 C 0.000000 7 C 1.545124 0.000000 8 H 1.085693 2.162310 0.000000 9 H 1.087391 2.155824 1.753794 0.000000 10 C 2.538571 1.514008 2.763030 2.758555 0.000000 11 H 2.155824 1.087391 2.494214 3.045091 2.137644 12 H 2.162310 1.085693 3.053067 2.494214 2.137552 13 C 3.695723 2.508289 4.051089 3.727457 1.314973 14 H 2.736022 2.204595 2.536136 2.950059 1.077149 15 H 4.551625 3.488960 4.750493 4.500265 2.089569 16 H 4.076657 2.766953 4.649860 4.093497 2.092976 11 12 13 14 15 11 H 0.000000 12 H 1.753794 0.000000 13 C 3.081968 2.646783 0.000000 14 H 2.661915 3.062838 2.071534 0.000000 15 H 4.010029 3.713469 1.073188 2.412941 0.000000 16 H 3.310745 2.474040 1.075055 3.042493 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 6 0 1.893882 -0.397624 0.162899 3 1 0 3.951279 -0.442459 -0.199600 4 1 0 3.163817 1.200779 -0.298532 5 1 0 1.827063 -1.460702 0.323060 6 6 0 0.598169 0.369612 0.320051 7 6 0 -0.598169 -0.369612 -0.320051 8 1 0 0.699684 1.349983 -0.135250 9 1 0 0.391499 0.517551 1.377322 10 6 0 -1.893882 0.397624 -0.162899 11 1 0 -0.391499 -0.517551 -1.377322 12 1 0 -0.699684 -1.349983 0.135250 13 6 0 -3.056347 -0.145196 0.125498 14 1 0 -1.827063 1.460702 -0.323060 15 1 0 -3.951279 0.442459 0.199600 16 1 0 -3.163817 -1.200779 0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869099 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 211.9260057995 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) = -231.690495144 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 -0.000773053 -0.001642139 0.000060636 2 6 0.001577137 0.001970609 0.001057353 3 1 0.000039610 -0.000417460 -0.000056420 4 1 0.000087594 0.000192577 -0.000256084 5 1 -0.000609455 0.000837194 0.000029233 6 6 -0.001251608 -0.000590289 -0.000240251 7 6 0.001251606 0.000590294 0.000240250 8 1 -0.000455490 0.001063494 -0.000097829 9 1 0.000533649 -0.000311377 -0.000360460 10 6 -0.001577128 -0.001970627 -0.001057352 11 1 -0.000533648 0.000311379 0.000360463 12 1 0.000455490 -0.001063493 0.000097829 13 6 0.000773063 0.001642119 -0.000060637 14 1 0.000609448 -0.000837183 -0.000029234 15 1 -0.000039614 0.000417466 0.000056420 16 1 -0.000087600 -0.000192564 0.000256084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970627 RMS 0.000816025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459762 RMS 0.000504084 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38466181D-03 EMin= 1.23154901D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845463 RMS(Int)= 0.03608799 Iteration 2 RMS(Cart)= 0.04752602 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110402 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 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 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 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R9 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 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 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A10 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A13 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A16 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D2 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D3 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D4 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D5 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D6 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D7 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D8 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D9 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D10 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D13 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D14 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D15 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.09590 -0.00003 -0.01577 0.00536 -0.01040 -1.10630 D20 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D21 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D22 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D23 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D24 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D25 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D26 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D27 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.413484 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 -4.126127 1.149296 0.020593 2 6 0 -3.051608 1.909777 0.021390 3 1 0 -4.617143 0.857550 -0.888582 4 1 0 -4.565775 0.772898 0.927018 5 1 0 -2.637865 2.250347 -0.914480 6 6 0 -2.306159 2.364656 1.247942 7 6 0 -0.823558 1.930947 1.213893 8 1 0 -2.779314 1.969315 2.142603 9 1 0 -2.350687 3.449496 1.316695 10 6 0 -0.078109 2.385827 2.440444 11 1 0 -0.779030 0.846108 1.145140 12 1 0 -0.350403 2.326289 0.319232 13 6 0 0.996410 3.146308 2.441241 14 1 0 -0.491852 2.045257 3.376315 15 1 0 1.487426 3.438054 3.350417 16 1 0 1.436058 3.522706 1.534817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 H 1.073691 2.094309 0.000000 4 H 1.075440 2.098894 1.818299 0.000000 5 H 2.074029 1.078436 2.420350 3.048083 0.000000 6 C 2.509137 1.505669 3.489520 2.782544 2.190699 7 C 3.597486 2.527196 4.468095 3.927794 2.814906 8 H 2.643721 2.139447 3.715067 2.469919 3.073230 9 H 3.181664 2.130690 4.088796 3.496089 2.549230 10 C 4.875565 3.862660 5.832742 5.003114 4.222111 11 H 3.543951 2.749330 4.343647 3.793729 3.109532 12 H 3.966181 2.749309 4.671304 4.533408 2.600057 13 C 6.007326 4.875565 6.916510 6.234087 5.027083 14 H 5.027083 4.222111 6.051282 4.920853 4.801911 15 H 6.916510 5.832742 7.867266 7.043945 6.051282 16 H 6.234087 5.003114 7.043945 6.629695 4.920853 6 7 8 9 10 6 C 0.000000 7 C 1.545111 0.000000 8 H 1.086549 2.165400 0.000000 9 H 1.087928 2.156080 1.748365 0.000000 10 C 2.527196 1.505669 2.749309 2.749330 0.000000 11 H 2.156080 1.087928 2.501533 3.045845 2.130690 12 H 2.165400 1.086549 3.058059 2.501533 2.139447 13 C 3.597485 2.509137 3.966180 3.543951 1.316405 14 H 2.814906 2.190699 2.600057 3.109532 1.078436 15 H 4.468095 3.489520 4.671304 4.343647 2.094309 16 H 3.927794 2.782544 4.533408 3.793729 2.098894 11 12 13 14 15 11 H 0.000000 12 H 1.748365 0.000000 13 C 3.181664 2.643721 0.000000 14 H 2.549230 3.073230 2.074029 0.000000 15 H 4.088796 3.715067 1.073691 2.420350 0.000000 16 H 3.496089 2.469919 1.075440 3.048083 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 0.182666 -0.151509 2 6 0 1.875335 -0.420370 0.190904 3 1 0 3.903241 -0.360600 -0.328862 4 1 0 3.057960 1.248531 -0.279759 5 1 0 1.856757 -1.493881 0.292164 6 6 0 0.561943 0.265320 0.458986 7 6 0 -0.561943 -0.265320 -0.458986 8 1 0 0.664555 1.338505 0.323579 9 1 0 0.272918 0.100968 1.494862 10 6 0 -1.875335 0.420370 -0.190904 11 1 0 -0.272918 -0.100968 -1.494863 12 1 0 -0.664555 -1.338505 -0.323579 13 6 0 -2.994273 -0.182665 0.151509 14 1 0 -1.856757 1.493881 -0.292164 15 1 0 -3.903240 0.360600 0.328863 16 1 0 -3.057960 -1.248531 0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481185 1.3424844 1.3195705 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 212.7512978128 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) = -231.692174745 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 -0.000248857 -0.001757612 0.000315333 2 6 -0.000333670 -0.000549465 -0.002446508 3 1 0.000842236 0.000533113 -0.000499153 4 1 0.000854650 0.001456672 0.000384467 5 1 -0.001366417 0.000018391 0.000379561 6 6 -0.003126753 0.002251404 0.003821187 7 6 0.003126761 -0.002251418 -0.003821186 8 1 0.000104622 -0.000311932 -0.001160395 9 1 0.001102787 -0.000833003 -0.000457312 10 6 0.000333650 0.000549492 0.002446510 11 1 -0.001102787 0.000833004 0.000457310 12 1 -0.000104621 0.000311931 0.001160394 13 6 0.000248840 0.001757636 -0.000315332 14 1 0.001366427 -0.000018404 -0.000379562 15 1 -0.000842226 -0.000533126 0.000499152 16 1 -0.000854641 -0.001456685 -0.000384468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003821187 RMS 0.001427768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317669 RMS 0.000813549 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=-1.11533224D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29899 -0.29899 Iteration 1 RMS(Cart)= 0.07699533 RMS(Int)= 0.00211499 Iteration 2 RMS(Cart)= 0.00283405 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 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 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R9 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 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 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A10 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A13 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A16 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D2 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D3 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D4 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D5 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D6 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13178 D7 -2.04362 -0.00062 -0.08881 -0.06133 -0.15014 -2.19377 D8 -0.99880 -0.00015 -0.07976 -0.07028 -0.15003 -1.14883 D9 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D10 1.10445 -0.00064 -0.08085 -0.07555 -0.15643 0.94802 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D13 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D14 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D15 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D20 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D21 0.99880 0.00015 0.07976 0.07028 0.15003 1.14883 D22 2.04362 0.00062 0.08881 0.06133 0.15014 2.19377 D23 -1.10445 0.00064 0.08085 0.07555 0.15644 -0.94802 D24 -0.00591 -0.00005 0.09042 0.04729 0.13769 0.13178 D25 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.01000 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.193666 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077884 1.130746 0.027373 2 6 0 -3.051694 1.954087 0.016250 3 1 0 -4.583793 0.841870 -0.874337 4 1 0 -4.469896 0.720289 0.940275 5 1 0 -2.698676 2.352830 -0.920639 6 6 0 -2.293389 2.410144 1.236195 7 6 0 -0.836328 1.885460 1.225640 8 1 0 -2.794395 2.069487 2.136933 9 1 0 -2.266627 3.495939 1.269500 10 6 0 -0.078023 2.341517 2.445585 11 1 0 -0.863090 0.799665 1.192335 12 1 0 -0.335322 2.226117 0.324902 13 6 0 0.948167 3.164858 2.434462 14 1 0 -0.431040 1.942773 3.382474 15 1 0 1.454076 3.453733 3.336171 16 1 0 1.340179 3.575314 1.521559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 H 1.073532 2.092247 0.000000 4 H 1.074960 2.094607 1.822243 0.000000 5 H 2.072301 1.077673 2.416363 3.043914 0.000000 6 C 2.506498 1.507077 3.487087 2.771346 2.195330 7 C 3.537390 2.524912 4.420687 3.826470 2.879807 8 H 2.641747 2.139350 3.711702 2.461632 3.072164 9 H 3.227642 2.136416 4.124242 3.559075 2.508002 10 C 4.828313 3.859338 5.794202 4.917610 4.266077 11 H 3.435354 2.739681 4.256353 3.616475 3.200993 12 H 3.910899 2.747351 4.626425 4.443074 2.674485 13 C 5.932360 4.828313 6.851788 6.128942 5.021510 14 H 5.021510 4.266077 6.047956 4.875567 4.881301 15 H 6.851789 5.794202 7.810638 6.950215 6.047956 16 H 6.128942 4.917610 6.950214 6.499695 4.875567 6 7 8 9 10 6 C 0.000000 7 C 1.548687 0.000000 8 H 1.085533 2.167567 0.000000 9 H 1.086635 2.154372 1.750926 0.000000 10 C 2.524912 1.507077 2.747351 2.739681 0.000000 11 H 2.154372 1.086635 2.496928 3.040684 2.136416 12 H 2.167567 1.085533 3.058599 2.496928 2.139350 13 C 3.537390 2.506498 3.910899 3.435354 1.315706 14 H 2.879807 2.195330 2.674485 3.200993 1.077673 15 H 4.420687 3.487087 4.626426 4.256353 2.092247 16 H 3.826470 2.771346 4.443074 3.616475 2.094607 11 12 13 14 15 11 H 0.000000 12 H 1.750926 0.000000 13 C 3.227642 2.641747 0.000000 14 H 2.508001 3.072164 2.072301 0.000000 15 H 4.124242 3.711702 1.073532 2.416363 0.000000 16 H 3.559075 2.461632 1.074960 3.043914 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 0.222504 -0.144155 2 6 0 1.868336 -0.456010 0.158111 3 1 0 3.875692 -0.265335 -0.400153 4 1 0 2.976737 1.297179 -0.133699 5 1 0 1.893087 -1.533348 0.147776 6 6 0 0.541624 0.153557 0.531669 7 6 0 -0.541624 -0.153557 -0.531669 8 1 0 0.642733 1.228348 0.645609 9 1 0 0.208072 -0.244941 1.485985 10 6 0 -1.868335 0.456010 -0.158111 11 1 0 -0.208072 0.244941 -1.485985 12 1 0 -0.642733 -1.228348 -0.645609 13 6 0 -2.954308 -0.222504 0.144155 14 1 0 -1.893087 1.533348 -0.147777 15 1 0 -3.875692 0.265335 0.400152 16 1 0 -2.976737 -1.297179 0.133698 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220248 1.3653889 1.3484930 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 213.1938057218 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) = -231.692458177 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 -0.001451658 -0.000066122 0.000316408 2 6 -0.000722347 0.001577831 -0.001322080 3 1 0.000678379 -0.000288249 -0.000218863 4 1 0.000680265 0.000076878 0.000125841 5 1 0.000090020 -0.000827332 0.000195107 6 6 -0.001508780 0.001063882 0.001534079 7 6 0.001508753 -0.001063852 -0.001534085 8 1 0.000170684 -0.000345148 -0.000534651 9 1 0.000100327 -0.000640478 -0.000244064 10 6 0.000722394 -0.001577898 0.001322074 11 1 -0.000100320 0.000640481 0.000244075 12 1 -0.000170684 0.000345150 0.000534649 13 6 0.001451694 0.000066073 -0.000316415 14 1 -0.000090044 0.000827363 -0.000195103 15 1 -0.000678399 0.000288273 0.000218866 16 1 -0.000680286 -0.000076851 -0.000125838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577898 RMS 0.000802423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032718 RMS 0.000475286 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48876834D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14354 -0.00641 Iteration 1 RMS(Cart)= 0.00877890 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 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 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 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R9 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A10 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A13 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A16 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D2 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D3 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D4 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D5 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D6 -0.13178 -0.00012 0.01695 -0.02347 -0.00654 -0.13832 D7 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D8 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D9 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D10 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D13 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D14 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D15 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D20 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D21 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D22 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D23 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D24 0.13178 0.00012 -0.01695 0.02347 0.00654 0.13832 D25 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D26 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.023097 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078211 1.136860 0.029747 2 6 0 -3.055985 1.965847 0.016027 3 1 0 -4.571571 0.830845 -0.873050 4 1 0 -4.463254 0.726178 0.945297 5 1 0 -2.694837 2.351203 -0.922673 6 6 0 -2.293649 2.413825 1.239037 7 6 0 -0.836068 1.881779 1.222798 8 1 0 -2.794157 2.066728 2.136800 9 1 0 -2.260793 3.498213 1.278289 10 6 0 -0.073731 2.329756 2.445808 11 1 0 -0.868924 0.797390 1.183545 12 1 0 -0.335560 2.228875 0.325035 13 6 0 0.948494 3.158744 2.432087 14 1 0 -0.434880 1.944401 3.384508 15 1 0 1.441854 3.464759 3.334885 16 1 0 1.333537 3.569426 1.516537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 H 1.073356 2.091815 0.000000 4 H 1.074779 2.093020 1.824576 0.000000 5 H 2.072548 1.077072 2.415798 3.042585 0.000000 6 C 2.505530 1.509170 3.486497 2.764349 2.199514 7 C 3.534086 2.528122 4.410332 3.816923 2.877226 8 H 2.636877 2.139255 3.707534 2.450029 3.074275 9 H 3.230767 2.138641 4.133136 3.556108 2.519576 10 C 4.826614 3.863950 5.787237 4.908249 4.268176 11 H 3.427245 2.740735 4.235599 3.602922 3.191308 12 H 3.909875 2.750524 4.618840 4.436292 2.671690 13 C 5.926805 4.826614 6.842088 6.116775 5.018008 14 H 5.018008 4.268175 6.039787 4.864321 4.881056 15 H 6.842088 5.787237 7.797788 6.933993 6.039787 16 H 6.116775 4.908249 6.933993 6.481757 4.864321 6 7 8 9 10 6 C 0.000000 7 C 1.551734 0.000000 8 H 1.084879 2.168805 0.000000 9 H 1.085596 2.155407 1.752332 0.000000 10 C 2.528122 1.509170 2.750524 2.740735 0.000000 11 H 2.155407 1.085596 2.495282 3.039855 2.138641 12 H 2.168805 1.084879 3.058346 2.495282 2.139255 13 C 3.534086 2.505530 3.909875 3.427245 1.316189 14 H 2.877226 2.199514 2.671690 3.191308 1.077072 15 H 4.410332 3.486497 4.618840 4.235599 2.091815 16 H 3.816923 2.764348 4.436292 3.602922 2.093020 11 12 13 14 15 11 H 0.000000 12 H 1.752332 0.000000 13 C 3.230767 2.636877 0.000000 14 H 2.519576 3.074275 2.072548 0.000000 15 H 4.133136 3.707534 1.073356 2.415798 0.000000 16 H 3.556108 2.450029 1.074779 3.042585 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 6 0 1.869413 -0.458581 0.165906 3 1 0 3.867097 -0.261665 -0.422459 4 1 0 2.966315 1.298592 -0.133900 5 1 0 1.892253 -1.535059 0.138383 6 6 0 0.540491 0.154144 0.534863 7 6 0 -0.540491 -0.154144 -0.534863 8 1 0 0.643983 1.228587 0.643607 9 1 0 0.201469 -0.242372 1.486891 10 6 0 -1.869413 0.458581 -0.165907 11 1 0 -0.201469 0.242372 -1.486891 12 1 0 -0.643983 -1.228587 -0.643607 13 6 0 -2.951443 -0.223958 0.143457 14 1 0 -1.892253 1.535059 -0.138383 15 1 0 -3.867096 0.261665 0.422459 16 1 0 -2.966315 -1.298592 0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947172 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 213.1578629300 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) = -231.692520657 A.U. after 9 cycles Convg = 0.8056D-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 0.000198145 -0.000287977 0.000027164 2 6 0.000590101 -0.000761892 0.000009212 3 1 -0.000206034 0.000235198 0.000000536 4 1 -0.000045055 0.000225540 -0.000026130 5 1 -0.000190865 0.000210634 0.000139778 6 6 -0.000774061 0.000778630 0.000154506 7 6 0.000774077 -0.000778648 -0.000154502 8 1 -0.000048276 -0.000071997 -0.000152680 9 1 0.000004376 -0.000015422 0.000081286 10 6 -0.000590128 0.000761931 -0.000009211 11 1 -0.000004380 0.000015420 -0.000081291 12 1 0.000048276 0.000071996 0.000152680 13 6 -0.000198159 0.000287997 -0.000027160 14 1 0.000190875 -0.000210650 -0.000139780 15 1 0.000206045 -0.000235211 -0.000000537 16 1 0.000045062 -0.000225550 0.000026129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778648 RMS 0.000327267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552715 RMS 0.000150746 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 2.3426D-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=-5.94944238D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28974 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253617 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 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 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 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R9 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A10 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A13 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A16 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A19 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D2 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D3 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D4 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D5 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D6 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D7 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D8 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D9 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D10 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D13 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D14 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D15 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D20 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D21 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D22 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D23 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D24 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D25 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.032470 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.084853 1.137087 0.028045 2 6 0 -3.054026 1.955464 0.014606 3 1 0 -4.580879 0.835672 -0.874871 4 1 0 -4.477860 0.735863 0.944253 5 1 0 -2.688481 2.337181 -0.923663 6 6 0 -2.296747 2.406614 1.239650 7 6 0 -0.832970 1.888990 1.222185 8 1 0 -2.794884 2.049546 2.134653 9 1 0 -2.275880 3.491051 1.283959 10 6 0 -0.075691 2.340139 2.447229 11 1 0 -0.853837 0.804553 1.177875 12 1 0 -0.334833 2.246058 0.327181 13 6 0 0.955136 3.158517 2.433790 14 1 0 -0.441236 1.958422 3.385498 15 1 0 1.451162 3.459932 3.336705 16 1 0 1.348143 3.559741 1.517582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.073382 2.091981 0.000000 4 H 1.074650 2.092600 1.824770 0.000000 5 H 2.072638 1.076884 2.416213 3.042237 0.000000 6 C 2.505396 1.509219 3.486591 2.763317 2.199590 7 C 3.544865 2.528983 4.421984 3.833037 2.872013 8 H 2.633325 2.137898 3.704120 2.444427 3.073655 9 H 3.223484 2.138877 4.126089 3.543328 2.524926 10 C 4.834580 3.864727 5.796248 4.920542 4.264926 11 H 3.445599 2.742011 4.255065 3.632195 3.182975 12 H 3.921983 2.752483 4.632821 4.452655 2.666941 13 C 5.939299 4.834580 6.854948 6.132325 5.022253 14 H 5.022253 4.264926 6.045490 4.873259 4.874672 15 H 6.854948 5.796248 7.810867 6.949654 6.045490 16 H 6.132325 4.920542 6.949654 6.499638 4.873259 6 7 8 9 10 6 C 0.000000 7 C 1.552702 0.000000 8 H 1.084744 2.169674 0.000000 9 H 1.085543 2.156944 1.752422 0.000000 10 C 2.528983 1.509219 2.752483 2.742011 0.000000 11 H 2.156944 1.085543 2.496617 3.041502 2.138877 12 H 2.169674 1.084744 3.058991 2.496617 2.137898 13 C 3.544865 2.505396 3.921983 3.445599 1.316254 14 H 2.872013 2.199590 2.666941 3.182975 1.076884 15 H 4.421984 3.486591 4.632821 4.255065 2.091981 16 H 3.833037 2.763317 4.452655 3.632195 2.092600 11 12 13 14 15 11 H 0.000000 12 H 1.752422 0.000000 13 C 3.223484 2.633325 0.000000 14 H 2.524926 3.073655 2.072638 0.000000 15 H 4.126089 3.704120 1.073382 2.416213 0.000000 16 H 3.543329 2.444427 1.074650 3.042237 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 6 0 1.870761 -0.452826 0.170966 3 1 0 3.874369 -0.278775 -0.404924 4 1 0 2.977737 1.291692 -0.161054 5 1 0 1.889698 -1.529540 0.173656 6 6 0 0.544782 0.175225 0.524623 7 6 0 -0.544782 -0.175225 -0.524623 8 1 0 0.651189 1.252883 0.587873 9 1 0 0.212950 -0.181114 1.494835 10 6 0 -1.870761 0.452826 -0.170966 11 1 0 -0.212950 0.181114 -1.494835 12 1 0 -0.651189 -1.252883 -0.587873 13 6 0 -2.958021 -0.217310 0.147325 14 1 0 -1.889698 1.529540 -0.173656 15 1 0 -3.874369 0.278775 0.404924 16 1 0 -2.977737 -1.291692 0.161054 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364477 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 213.0628357274 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 = 0.7711D-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 0.000149833 0.000047912 -0.000031332 2 6 -0.000072423 -0.000076307 0.000173991 3 1 -0.000016352 0.000013596 0.000009931 4 1 -0.000010538 0.000000295 -0.000009659 5 1 0.000024474 0.000036497 -0.000010247 6 6 -0.000176070 -0.000087717 -0.000152301 7 6 0.000176069 0.000087718 0.000152300 8 1 0.000024072 -0.000008572 0.000033779 9 1 0.000085019 0.000021152 -0.000025084 10 6 0.000072425 0.000076306 -0.000173991 11 1 -0.000085019 -0.000021152 0.000025084 12 1 -0.000024072 0.000008572 -0.000033779 13 6 -0.000149837 -0.000047908 0.000031332 14 1 -0.000024474 -0.000036498 0.000010247 15 1 0.000016352 -0.000013597 -0.000009931 16 1 0.000010540 -0.000000297 0.000009659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176070 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151905 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=-3.18215261D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06681 -0.02054 0.00124 Iteration 1 RMS(Cart)= 0.00325360 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 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 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 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R9 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 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 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A10 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A13 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A16 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D2 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D3 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D4 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D5 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D6 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D7 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D8 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D9 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D10 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D13 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D14 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D15 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D20 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D21 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D22 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D23 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D24 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D25 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D26 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D27 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008462 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.082768 1.136447 0.028389 2 6 0 -3.054082 1.957316 0.015004 3 1 0 -4.579256 0.835300 -0.874360 4 1 0 -4.473999 0.733124 0.944431 5 1 0 -2.690347 2.341160 -0.923146 6 6 0 -2.296148 2.408386 1.239294 7 6 0 -0.833569 1.887218 1.222540 8 1 0 -2.794923 2.054024 2.135049 9 1 0 -2.271954 3.492844 1.281762 10 6 0 -0.075635 2.338288 2.446831 11 1 0 -0.857763 0.802760 1.180073 12 1 0 -0.334794 2.241580 0.326786 13 6 0 0.953051 3.159157 2.433446 14 1 0 -0.439370 1.954443 3.384980 15 1 0 1.449539 3.460303 3.336195 16 1 0 1.344282 3.562479 1.517403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072580 1.076924 2.416189 3.042209 0.000000 6 C 2.505221 1.508912 3.486361 2.763418 2.199104 7 C 3.542168 2.528584 4.419694 3.829101 2.873614 8 H 2.634105 2.138014 3.704818 2.445740 3.073424 9 H 3.225307 2.138749 4.127353 3.546667 2.522508 10 C 4.832225 3.863944 5.794125 4.917251 4.265380 11 H 3.440694 2.741204 4.251030 3.624574 3.185681 12 H 3.918887 2.751825 4.629885 4.448589 2.668497 13 C 5.935919 4.832225 6.851884 6.128269 5.020973 14 H 5.020973 4.265380 6.044263 4.870948 4.876105 15 H 6.851884 5.794125 7.808059 6.945959 6.044263 16 H 6.128269 4.917251 6.945959 6.495071 4.870948 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084769 2.169656 0.000000 9 H 1.085559 2.156500 1.752655 0.000000 10 C 2.528584 1.508912 2.751825 2.741204 0.000000 11 H 2.156500 1.085559 2.496043 3.040860 2.138749 12 H 2.169656 1.084769 3.058959 2.496043 2.138014 13 C 3.542168 2.505221 3.918887 3.440694 1.316131 14 H 2.873614 2.199104 2.668497 3.185681 1.076924 15 H 4.419694 3.486361 4.629885 4.251030 2.091899 16 H 3.829101 2.763418 4.448589 3.624574 2.092521 11 12 13 14 15 11 H 0.000000 12 H 1.752655 0.000000 13 C 3.225307 2.634105 0.000000 14 H 2.522508 3.073424 2.072580 0.000000 15 H 4.127353 3.704818 1.073380 2.416189 0.000000 16 H 3.546667 2.445740 1.074646 3.042209 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 6 0 1.870200 -0.454176 0.169086 3 1 0 3.872959 -0.274551 -0.407748 4 1 0 2.974881 1.293409 -0.153823 5 1 0 1.890260 -1.530907 0.165355 6 6 0 0.543872 0.169748 0.527397 7 6 0 -0.543872 -0.169748 -0.527397 8 1 0 0.649510 1.246741 0.602561 9 1 0 0.210047 -0.197588 1.492832 10 6 0 -1.870200 0.454176 -0.169086 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 -0.649510 -1.246741 -0.602561 13 6 0 -2.956243 -0.218950 0.146530 14 1 0 -1.890260 1.530907 -0.165355 15 1 0 -3.872959 0.274551 0.407748 16 1 0 -2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053267 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 213.0977091103 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 -0.000022751 -0.000004801 -0.000013643 2 6 0.000023837 0.000004678 0.000013461 3 1 0.000004482 -0.000005595 0.000002441 4 1 -0.000004754 -0.000002123 0.000003969 5 1 -0.000001964 0.000007575 -0.000006683 6 6 -0.000073916 0.000021865 -0.000023015 7 6 0.000073916 -0.000021865 0.000023015 8 1 0.000018941 0.000003389 0.000005006 9 1 0.000001296 -0.000000258 0.000003509 10 6 -0.000023837 -0.000004677 -0.000013462 11 1 -0.000001296 0.000000258 -0.000003510 12 1 -0.000018941 -0.000003388 -0.000005006 13 6 0.000022753 0.000004799 0.000013643 14 1 0.000001963 -0.000007575 0.000006683 15 1 -0.000004483 0.000005595 -0.000002441 16 1 0.000004753 0.000002124 -0.000003969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073916 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059790 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=-1.52239483D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00089 0.00207 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017113 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 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 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 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 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 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A10 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A13 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A16 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D2 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D3 -3.14141 0.00000 0.00003 0.00013 0.00016 -3.14126 D4 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D5 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D6 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D7 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D8 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D9 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D10 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D13 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D14 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D15 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D20 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D21 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D22 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D23 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D24 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D25 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D26 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D27 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5528 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5089 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0848 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.3488 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.9726 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.4122 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.715 -DE/DX = 0.0 ! ! A13 A(6,7,10) 111.3488 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,7,12) 109.4122 -DE/DX = 0.0 ! ! A16 A(10,7,11) 109.9726 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,7,12) 107.715 -DE/DX = 0.0 ! ! A19 A(7,10,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(7,10,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(10,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(10,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.1899 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1081 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9897 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0921 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 114.6688 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.7722 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -125.2258 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -64.2899 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.2691 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 55.8156 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) 180.0 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 58.2398 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -58.2398 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 62.8228 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) 180.0 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 58.9374 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) 180.0 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -62.8228 -DE/DX = 0.0 ! ! D20 D(6,7,10,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(6,7,10,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(11,7,10,13) 125.2258 -DE/DX = 0.0 ! ! D23 D(11,7,10,14) -55.8156 -DE/DX = 0.0 ! ! D24 D(12,7,10,13) 6.7722 -DE/DX = 0.0 ! ! D25 D(12,7,10,14) -174.2691 -DE/DX = 0.0 ! ! D26 D(7,10,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(7,10,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.082768 1.136447 0.028389 2 6 0 -3.054082 1.957316 0.015004 3 1 0 -4.579256 0.835300 -0.874360 4 1 0 -4.473999 0.733124 0.944431 5 1 0 -2.690347 2.341160 -0.923146 6 6 0 -2.296148 2.408386 1.239294 7 6 0 -0.833569 1.887218 1.222540 8 1 0 -2.794923 2.054024 2.135049 9 1 0 -2.271954 3.492844 1.281762 10 6 0 -0.075635 2.338288 2.446831 11 1 0 -0.857763 0.802760 1.180073 12 1 0 -0.334794 2.241580 0.326786 13 6 0 0.953051 3.159157 2.433446 14 1 0 -0.439370 1.954443 3.384980 15 1 0 1.449539 3.460303 3.336195 16 1 0 1.344282 3.562479 1.517403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072580 1.076924 2.416189 3.042209 0.000000 6 C 2.505221 1.508912 3.486361 2.763418 2.199104 7 C 3.542168 2.528584 4.419694 3.829101 2.873614 8 H 2.634105 2.138014 3.704818 2.445740 3.073424 9 H 3.225307 2.138749 4.127353 3.546667 2.522508 10 C 4.832225 3.863944 5.794125 4.917251 4.265380 11 H 3.440694 2.741204 4.251030 3.624574 3.185681 12 H 3.918887 2.751825 4.629885 4.448589 2.668497 13 C 5.935919 4.832225 6.851884 6.128269 5.020973 14 H 5.020973 4.265380 6.044263 4.870948 4.876105 15 H 6.851884 5.794125 7.808059 6.945959 6.044263 16 H 6.128269 4.917251 6.945959 6.495071 4.870948 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084769 2.169656 0.000000 9 H 1.085559 2.156500 1.752655 0.000000 10 C 2.528584 1.508912 2.751825 2.741204 0.000000 11 H 2.156500 1.085559 2.496043 3.040860 2.138749 12 H 2.169656 1.084769 3.058959 2.496043 2.138014 13 C 3.542168 2.505221 3.918887 3.440694 1.316131 14 H 2.873614 2.199104 2.668497 3.185681 1.076924 15 H 4.419694 3.486361 4.629885 4.251030 2.091899 16 H 3.829101 2.763418 4.448589 3.624574 2.092521 11 12 13 14 15 11 H 0.000000 12 H 1.752655 0.000000 13 C 3.225307 2.634105 0.000000 14 H 2.522508 3.073424 2.072580 0.000000 15 H 4.127353 3.704818 1.073380 2.416189 0.000000 16 H 3.546667 2.445740 1.074646 3.042209 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 6 0 1.870200 -0.454176 0.169086 3 1 0 3.872959 -0.274551 -0.407748 4 1 0 2.974881 1.293409 -0.153823 5 1 0 1.890260 -1.530907 0.165355 6 6 0 0.543872 0.169748 0.527397 7 6 0 -0.543872 -0.169748 -0.527397 8 1 0 0.649510 1.246741 0.602561 9 1 0 0.210047 -0.197588 1.492832 10 6 0 -1.870200 0.454176 -0.169086 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 -0.649510 -1.246741 -0.602561 13 6 0 -2.956243 -0.218950 0.146530 14 1 0 -1.890260 1.530907 -0.165355 15 1 0 -3.872959 0.274551 0.407748 16 1 0 -2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053267 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 0.544571 0.396010 0.399805 -0.040980 -0.080102 2 C 0.544571 5.268853 -0.051141 -0.054808 0.398238 0.273842 3 H 0.396010 -0.051141 0.466151 -0.021668 -0.002115 0.002628 4 H 0.399805 -0.054808 -0.021668 0.469531 0.002310 -0.001951 5 H -0.040980 0.398238 -0.002115 0.002310 0.459301 -0.040147 6 C -0.080102 0.273842 0.002628 -0.001951 -0.040147 5.462989 7 C 0.000763 -0.082180 -0.000070 0.000056 -0.000137 0.234554 8 H 0.001785 -0.049643 0.000055 0.002263 0.002211 0.391661 9 H 0.000950 -0.045509 -0.000059 0.000058 -0.000553 0.382656 10 C -0.000055 0.004460 0.000001 -0.000001 -0.000032 -0.082180 11 H 0.000918 0.000959 -0.000010 0.000062 0.000209 -0.049134 12 H 0.000182 -0.000107 0.000000 0.000003 0.001403 -0.043498 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000763 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000137 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000763 0.001785 0.000950 -0.000055 0.000918 0.000182 2 C -0.082180 -0.049643 -0.045509 0.004460 0.000959 -0.000107 3 H -0.000070 0.000055 -0.000059 0.000001 -0.000010 0.000000 4 H 0.000056 0.002263 0.000058 -0.000001 0.000062 0.000003 5 H -0.000137 0.002211 -0.000553 -0.000032 0.000209 0.001403 6 C 0.234554 0.391661 0.382656 -0.082180 -0.049134 -0.043498 7 C 5.462989 -0.043498 -0.049134 0.273842 0.382656 0.391661 8 H -0.043498 0.499274 -0.022574 -0.000107 -0.001045 0.002813 9 H -0.049134 -0.022574 0.500985 0.000959 0.003368 -0.001045 10 C 0.273842 -0.000107 0.000959 5.268853 -0.045509 -0.049643 11 H 0.382656 -0.001045 0.003368 -0.045509 0.500985 -0.022574 12 H 0.391661 0.002813 -0.001045 -0.049643 -0.022574 0.499274 13 C -0.080102 0.000182 0.000918 0.544571 0.000950 0.001785 14 H -0.040147 0.001403 0.000209 0.398238 -0.000553 0.002211 15 H 0.002628 0.000000 -0.000010 -0.051141 -0.000059 0.000055 16 H -0.001951 0.000003 0.000062 -0.054808 0.000058 0.002263 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 C -0.080102 -0.040147 0.002628 -0.001951 8 H 0.000182 0.001403 0.000000 0.000003 9 H 0.000918 0.000209 -0.000010 0.000062 10 C 0.544571 0.398238 -0.051141 -0.054808 11 H 0.000950 -0.000553 -0.000059 0.000058 12 H 0.001785 0.002211 0.000055 0.002263 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.419405 2 C -0.207448 3 H 0.210218 4 H 0.204339 5 H 0.220290 6 C -0.451931 7 C -0.451931 8 H 0.215216 9 H 0.228721 10 C -0.207448 11 H 0.228721 12 H 0.215216 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 2 C 0.012842 6 C -0.007994 7 C -0.007994 10 C 0.012842 13 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= 2.130977091103D+02 E-N=-9.643706304773D+02 KE= 2.312831656981D+02 1|1|UNPC-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|XT810|22-Oct-2012|0||# opt hf /3-21g geom=connectivity||hex_anti_2opt||0,1|C,-4.0827682282,1.1364467 602,0.0283889694|C,-3.0540818144,1.9573158836,0.0150040418|H,-4.579255 6807,0.835300394,-0.8743604985|H,-4.4739991978,0.7331244066,0.94443122 71|H,-2.6903470828,2.3411604385,-0.9231455494|C,-2.2961483726,2.408385 9636,1.2392943111|C,-0.8335686224,1.8872178674,1.2225403598|H,-2.79492 31861,2.0540240539,2.1350487445|H,-2.2719535172,3.4928441422,1.2817620 35|C,-0.075635184,2.3382879364,2.4468306349|H,-0.8577634783,0.80275968 91,1.1800726318|H,-0.3347938076,2.2415797794,0.326785928|C,0.953051235 9,3.1591570519,2.4334457156|H,-0.4393699241,1.9544433819,3.384980223|H ,1.449538693,3.4603034025,3.3361951861|H,1.3442822273,3.5624793888,1.5 174034598||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353|RMSD=6.0 60e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=-0.8660139,-0.79120 57,1.6572196,1.9276882,-0.3547783,-0.6408767|PG=C01 [X(C6H10)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 16:28:38 2012.