Entering Link 1 = C:\G09W\l1.exe PID= 5776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Nov-2011 ****************************************** %mem=250MB %chk=D:\3rdyearlab\react_anti2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.98872 1.02039 -2.31034 C -3.49571 -0.21374 -2.54794 H -3.63755 1.87105 -2.29287 H -1.93961 1.14414 -2.14022 H -4.54482 -0.33749 -2.71806 C -2.56188 -1.43805 -2.57309 H -3.13284 -2.31782 -2.78501 H -1.81852 -1.30413 -3.33097 C -1.87619 -1.5889 -1.20244 H -1.30523 -0.70913 -0.99052 H -2.61955 -1.72282 -0.44456 C -0.94236 -2.81321 -1.2276 C -1.41429 -4.03279 -0.87195 H 0.07907 -2.70095 -1.52587 H -0.76546 -4.88345 -0.88943 H -2.43572 -4.14505 -0.57368 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) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 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(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 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) -179.34 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -59.34 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 60.66 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 0.66 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 120.66 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -119.34 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 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 -2.988722 1.020391 -2.310343 2 6 0 -3.495707 -0.213741 -2.547938 3 1 0 -3.637548 1.871049 -2.292867 4 1 0 -1.939606 1.144143 -2.140223 5 1 0 -4.544823 -0.337494 -2.718056 6 6 0 -2.561882 -1.438053 -2.573089 7 1 0 -3.132841 -2.317822 -2.785015 8 1 0 -1.818523 -1.304131 -3.330969 9 6 0 -1.876186 -1.588903 -1.202445 10 1 0 -1.305227 -0.709133 -0.990519 11 1 0 -2.619545 -1.722824 -0.444565 12 6 0 -0.942361 -2.813214 -1.227596 13 6 0 -1.414287 -4.032793 -0.871953 14 1 0 0.079074 -2.700953 -1.525870 15 1 0 -0.765461 -4.883451 -0.889428 16 1 0 -2.435722 -4.145054 -0.573679 --------------------------------------------------------------------- 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 H 3.374870 2.148263 4.247774 3.718168 2.433080 8 H 2.795433 2.148263 3.803719 2.725176 2.956816 9 C 3.045256 2.514809 4.032702 2.890154 3.314321 10 H 2.750881 2.732978 3.713916 2.271319 3.690187 11 H 3.338061 2.732978 4.167550 3.399570 3.285513 12 C 4.478444 3.875582 5.508281 4.181873 4.618267 13 C 5.484749 4.661157 6.466625 5.355850 5.183009 14 H 4.886222 4.473243 5.941781 4.386030 5.328008 15 H 6.466625 5.657834 7.472737 6.266977 6.188149 16 H 5.477557 4.525095 6.371302 5.538574 4.852234 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.308098 3.091012 3.695370 2.509019 3.327561 14 H 3.109057 3.471114 2.968226 2.272510 2.483995 15 H 4.234691 3.972429 4.458878 3.490808 4.210284 16 H 3.367701 2.952077 4.006797 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432624 2.105120 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 -2.652964 -0.487681 -0.099354 2 6 0 -1.876207 0.622154 -0.060855 3 1 0 -3.646381 -0.432028 -0.492961 4 1 0 -2.272836 -1.419605 0.263853 5 1 0 -2.256334 1.554078 -0.424064 6 6 0 -0.446430 0.542056 0.505643 7 1 0 0.007556 1.510172 0.466299 8 1 0 -0.483357 0.206433 1.520973 9 6 0 0.383096 -0.448360 -0.332548 10 1 0 -0.070890 -1.416476 -0.293204 11 1 0 0.420024 -0.112737 -1.347877 12 6 0 1.812873 -0.528458 0.233950 13 6 0 2.771715 0.312001 -0.225199 14 1 0 2.049235 -1.247696 0.990078 15 1 0 3.765132 0.256348 0.168407 16 1 0 2.535353 1.031239 -0.981327 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9064682 1.5583299 1.4801034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1147137645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.680434756 A.U. after 12 cycles Convg = 0.3444D-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 -- -11.17677 -11.17650 -11.16486 -11.16433 -11.16010 Alpha occ. eigenvalues -- -11.15971 -1.09525 -1.04003 -0.96436 -0.86735 Alpha occ. eigenvalues -- -0.75990 -0.75064 -0.66826 -0.62462 -0.61180 Alpha occ. eigenvalues -- -0.57020 -0.55055 -0.52220 -0.51298 -0.48610 Alpha occ. eigenvalues -- -0.45965 -0.36088 -0.34284 Alpha virt. eigenvalues -- 0.16942 0.18594 0.27169 0.29063 0.31023 Alpha virt. eigenvalues -- 0.31962 0.33928 0.35950 0.37065 0.38166 Alpha virt. eigenvalues -- 0.38744 0.41189 0.45139 0.50098 0.51891 Alpha virt. eigenvalues -- 0.54993 0.57659 0.86136 0.90332 0.93307 Alpha virt. eigenvalues -- 0.95057 0.98137 0.99460 1.01513 1.04585 Alpha virt. eigenvalues -- 1.08393 1.08830 1.09955 1.10426 1.13377 Alpha virt. eigenvalues -- 1.17933 1.20270 1.29326 1.31986 1.33254 Alpha virt. eigenvalues -- 1.34785 1.38287 1.39380 1.39700 1.42244 Alpha virt. eigenvalues -- 1.46468 1.47275 1.62681 1.64897 1.69308 Alpha virt. eigenvalues -- 1.78837 1.82712 2.00340 2.13055 2.25469 Alpha virt. eigenvalues -- 2.51205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234065 0.523289 0.394683 0.400358 -0.039763 -0.091311 2 C 0.523289 5.315367 -0.048865 -0.054840 0.402319 0.264314 3 H 0.394683 -0.048865 0.459850 -0.018901 -0.001402 0.002326 4 H 0.400358 -0.054840 -0.018901 0.464912 0.001934 -0.001635 5 H -0.039763 0.402319 -0.001402 0.001934 0.440692 -0.029943 6 C -0.091311 0.264314 0.002326 -0.001635 -0.029943 5.470207 7 H 0.003168 -0.041129 -0.000045 0.000045 -0.001873 0.386376 8 H -0.001155 -0.043275 -0.000028 0.000597 0.001292 0.389567 9 C -0.004039 -0.084755 0.000065 0.000370 0.001729 0.236333 10 H 0.001703 -0.002268 -0.000010 0.001583 0.000027 -0.045897 11 H 0.001132 -0.000031 -0.000016 0.000042 0.000067 -0.045132 12 C 0.000000 0.005864 0.000001 -0.000022 -0.000035 -0.091352 13 C -0.000002 -0.000059 0.000000 0.000000 0.000000 -0.000028 14 H 0.000003 -0.000045 0.000000 0.000001 0.000000 0.001093 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000049 16 H 0.000000 -0.000009 0.000000 0.000000 0.000000 0.000274 7 8 9 10 11 12 1 C 0.003168 -0.001155 -0.004039 0.001703 0.001132 0.000000 2 C -0.041129 -0.043275 -0.084755 -0.002268 -0.000031 0.005864 3 H -0.000045 -0.000028 0.000065 -0.000010 -0.000016 0.000001 4 H 0.000045 0.000597 0.000370 0.001583 0.000042 -0.000022 5 H -0.001873 0.001292 0.001729 0.000027 0.000067 -0.000035 6 C 0.386376 0.389567 0.236333 -0.045897 -0.045132 -0.091352 7 H 0.488917 -0.021401 -0.042486 0.003047 -0.001117 -0.001525 8 H -0.021401 0.483345 -0.046213 -0.001045 0.002967 0.000693 9 C -0.042486 -0.046213 5.451466 0.387220 0.393430 0.270565 10 H 0.003047 -0.001045 0.387220 0.495080 -0.021151 -0.043312 11 H -0.001117 0.002967 0.393430 -0.021151 0.478313 -0.043599 12 C -0.001525 0.000693 0.270565 -0.043312 -0.043599 5.312781 13 C 0.002468 0.000326 -0.089334 0.002636 -0.000173 0.525808 14 H 0.000089 0.000425 -0.030721 -0.001169 0.001569 0.399438 15 H -0.000017 -0.000002 0.002476 -0.000052 0.000047 -0.050304 16 H 0.000369 0.000008 -0.001899 0.000055 0.001538 -0.054349 13 14 15 16 1 C -0.000002 0.000003 0.000000 0.000000 2 C -0.000059 -0.000045 0.000001 -0.000009 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000001 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000028 0.001093 -0.000049 0.000274 7 H 0.002468 0.000089 -0.000017 0.000369 8 H 0.000326 0.000425 -0.000002 0.000008 9 C -0.089334 -0.030721 0.002476 -0.001899 10 H 0.002636 -0.001169 -0.000052 0.000055 11 H -0.000173 0.001569 0.000047 0.001538 12 C 0.525808 0.399438 -0.050304 -0.054349 13 C 5.223276 -0.039510 0.394209 0.400261 14 H -0.039510 0.445240 -0.001322 0.001984 15 H 0.394209 -0.001322 0.463122 -0.018960 16 H 0.400261 0.001984 -0.018960 0.464148 Mulliken atomic charges: 1 1 C -0.422131 2 C -0.235879 3 H 0.212344 4 H 0.205557 5 H 0.224955 6 C -0.445141 7 H 0.225113 8 H 0.233900 9 C -0.444209 10 H 0.223551 11 H 0.232114 12 C -0.230652 13 C -0.419877 14 H 0.222926 15 H 0.210851 16 H 0.206578 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004230 2 C -0.010924 6 C 0.013872 9 C 0.011456 12 C -0.007726 13 C -0.002447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 838.6180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0245 Y= 0.0591 Z= 0.0829 Tot= 0.1047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2711 YY= -37.5093 ZZ= -40.3808 XY= 0.3463 XZ= 1.5951 YZ= -2.4700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2173 YY= 1.5444 ZZ= -1.3271 XY= 0.3463 XZ= 1.5951 YZ= -2.4700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9863 YYY= 0.4799 ZZZ= 0.7085 XYY= -3.2003 XXY= 1.6772 XXZ= -1.7966 XZZ= 2.3409 YZZ= 0.0949 YYZ= 0.2098 XYZ= -2.2068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -899.8364 YYYY= -128.4603 ZZZZ= -84.0649 XXXY= 9.5575 XXXZ= 33.6968 YYYX= -1.3049 YYYZ= -5.7032 ZZZX= -0.2974 ZZZY= -4.3038 XXYY= -178.3627 XXZZ= -183.3904 YYZZ= -36.6140 XXYZ= -12.8360 YYXZ= 1.8749 ZZXY= -0.2395 N-N= 2.151147137645D+02 E-N=-9.683434323120D+02 KE= 2.311328460911D+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 -0.027734395 -0.045600049 -0.010873977 2 6 0.034286811 0.038869602 0.005850115 3 1 0.003012373 0.004648128 0.001491066 4 1 0.001172223 0.005901446 -0.000117306 5 1 -0.002192221 -0.002673892 -0.000389054 6 6 -0.018473470 0.019586230 0.009209994 7 1 -0.001578655 -0.008684384 -0.002746607 8 1 0.005703721 -0.000922991 -0.008464785 9 6 0.019596855 -0.022850588 -0.011495401 10 1 0.002533481 0.007565884 0.003552274 11 1 -0.005229943 0.000324157 0.006889411 12 6 -0.034353948 -0.035419847 0.022093588 13 6 0.025772675 0.045608134 -0.015738792 14 1 0.001941232 0.003250455 -0.002355278 15 1 -0.003147153 -0.005010289 0.000662728 16 1 -0.001309587 -0.004591994 0.002432022 ------------------------------------------------------------------- Cartesian Forces: Max 0.045608134 RMS 0.017052244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043143636 RMS 0.008887140 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.45845418D-02 EMin= 2.36824124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08121980 RMS(Int)= 0.00224753 Iteration 2 RMS(Cart)= 0.00359852 RMS(Int)= 0.00022242 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00022237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04239 0.00000 -0.07654 -0.07654 2.48442 R2 2.02201 0.00189 0.00000 0.00489 0.00489 2.02690 R3 2.02201 0.00181 0.00000 0.00469 0.00469 2.02669 R4 2.02201 0.00252 0.00000 0.00651 0.00651 2.02852 R5 2.91018 -0.00434 0.00000 -0.01447 -0.01447 2.89571 R6 2.02201 0.00853 0.00000 0.02204 0.02204 2.04405 R7 2.02201 0.00984 0.00000 0.02544 0.02544 2.04745 R8 2.91018 0.00905 0.00000 0.03019 0.03019 2.94037 R9 2.02201 0.00828 0.00000 0.02139 0.02139 2.04340 R10 2.02201 0.00847 0.00000 0.02190 0.02190 2.04391 R11 2.91018 -0.00989 0.00000 -0.03301 -0.03301 2.87717 R12 2.56096 -0.04314 0.00000 -0.07789 -0.07789 2.48306 R13 2.02201 0.00285 0.00000 0.00737 0.00737 2.02938 R14 2.02201 0.00206 0.00000 0.00533 0.00533 2.02734 R15 2.02201 0.00241 0.00000 0.00623 0.00623 2.02824 A1 2.09440 0.00347 0.00000 0.01990 0.01988 2.11427 A2 2.09440 0.00397 0.00000 0.02272 0.02270 2.11709 A3 2.09440 -0.00744 0.00000 -0.04262 -0.04264 2.05175 A4 2.09440 -0.00591 0.00000 -0.02166 -0.02169 2.07271 A5 2.09440 0.01663 0.00000 0.07091 0.07089 2.16528 A6 2.09440 -0.01073 0.00000 -0.04925 -0.04928 2.04512 A7 1.91063 -0.00173 0.00000 0.00037 0.00084 1.91147 A8 1.91063 -0.00388 0.00000 -0.00583 -0.00676 1.90387 A9 1.91063 0.01230 0.00000 0.06160 0.06117 1.97181 A10 1.91063 0.00002 0.00000 -0.02978 -0.03006 1.88058 A11 1.91063 -0.00556 0.00000 -0.03309 -0.03331 1.87732 A12 1.91063 -0.00116 0.00000 0.00672 0.00593 1.91656 A13 1.91063 -0.00197 0.00000 -0.00844 -0.00860 1.90203 A14 1.91063 -0.00055 0.00000 0.00194 0.00183 1.91246 A15 1.91063 0.00579 0.00000 0.03054 0.03040 1.94103 A16 1.91063 -0.00058 0.00000 -0.02165 -0.02170 1.88893 A17 1.91063 -0.00074 0.00000 0.00312 0.00308 1.91371 A18 1.91063 -0.00195 0.00000 -0.00552 -0.00569 1.90494 A19 2.09440 0.01303 0.00000 0.05555 0.05541 2.14980 A20 2.09440 -0.00978 0.00000 -0.04646 -0.04659 2.04781 A21 2.09440 -0.00325 0.00000 -0.00909 -0.00924 2.08516 A22 2.09440 0.00426 0.00000 0.02439 0.02439 2.11879 A23 2.09440 0.00257 0.00000 0.01470 0.01470 2.10909 A24 2.09440 -0.00682 0.00000 -0.03909 -0.03909 2.05531 D1 0.00000 0.00056 0.00000 0.01587 0.01593 0.01593 D2 -3.14159 0.00019 0.00000 0.00216 0.00210 -3.13949 D3 3.14159 0.00110 0.00000 0.02906 0.02912 -3.11248 D4 0.00000 0.00074 0.00000 0.01534 0.01528 0.01528 D5 -3.13007 0.00211 0.00000 0.07236 0.07251 -3.05756 D6 -1.03568 -0.00130 0.00000 0.03255 0.03243 -1.00325 D7 1.05872 0.00244 0.00000 0.07493 0.07478 1.13349 D8 0.01152 0.00174 0.00000 0.05865 0.05888 0.07040 D9 2.10591 -0.00166 0.00000 0.01884 0.01880 2.12471 D10 -2.08288 0.00207 0.00000 0.06122 0.06114 -2.02173 D11 -1.04720 0.00117 0.00000 0.00815 0.00771 -1.03949 D12 1.04720 -0.00108 0.00000 -0.02234 -0.02278 1.02442 D13 3.14159 -0.00026 0.00000 -0.00921 -0.00956 3.13203 D14 3.14159 -0.00085 0.00000 -0.00977 -0.00953 3.13207 D15 -1.04720 -0.00310 0.00000 -0.04026 -0.04002 -1.08722 D16 1.04720 -0.00228 0.00000 -0.02713 -0.02680 1.02039 D17 1.04720 0.00324 0.00000 0.04284 0.04295 1.09015 D18 3.14159 0.00099 0.00000 0.01235 0.01246 -3.12914 D19 -1.04720 0.00181 0.00000 0.02548 0.02567 -1.02152 D20 -1.57080 -0.00054 0.00000 -0.02379 -0.02386 -1.59465 D21 1.57080 -0.00138 0.00000 -0.05522 -0.05502 1.51577 D22 2.61799 -0.00122 0.00000 -0.03407 -0.03426 2.58373 D23 -0.52360 -0.00206 0.00000 -0.06550 -0.06543 -0.58903 D24 0.52360 0.00114 0.00000 -0.00609 -0.00622 0.51738 D25 -2.61799 0.00030 0.00000 -0.03752 -0.03739 -2.65538 D26 -3.14159 -0.00136 0.00000 -0.03834 -0.03853 3.10307 D27 0.00000 -0.00143 0.00000 -0.04022 -0.04040 -0.04040 D28 0.00000 -0.00052 0.00000 -0.00692 -0.00673 -0.00673 D29 3.14159 -0.00059 0.00000 -0.00879 -0.00860 3.13299 Item Value Threshold Converged? Maximum Force 0.043144 0.000450 NO RMS Force 0.008887 0.000300 NO Maximum Displacement 0.275504 0.001800 NO RMS Displacement 0.079240 0.001200 NO Predicted change in Energy=-7.897104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034444 1.072393 -2.378485 2 6 0 -3.459605 -0.161231 -2.539218 3 1 0 -3.716967 1.899766 -2.386511 4 1 0 -1.992571 1.289934 -2.246618 5 1 0 -4.508218 -0.329925 -2.694915 6 6 0 -2.545669 -1.391188 -2.536643 7 1 0 -3.126021 -2.273185 -2.771733 8 1 0 -1.793663 -1.275346 -3.307978 9 6 0 -1.858155 -1.634141 -1.162104 10 1 0 -1.262632 -0.767865 -0.908781 11 1 0 -2.612202 -1.761727 -0.397271 12 6 0 -0.971620 -2.871348 -1.200586 13 6 0 -1.397745 -4.071562 -0.877401 14 1 0 0.039999 -2.742754 -1.537260 15 1 0 -0.757823 -4.929720 -0.948218 16 1 0 -2.402032 -4.224085 -0.530831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314696 0.000000 3 H 1.072589 2.082610 0.000000 4 H 1.072480 2.084150 1.834396 0.000000 5 H 2.058794 1.073448 2.385940 3.025458 0.000000 6 C 2.516575 1.532344 3.496406 2.752897 2.236723 7 H 3.369855 2.150742 4.232155 3.775747 2.385923 8 H 2.813428 2.146534 3.824859 2.783292 2.939130 9 C 3.191954 2.574985 4.176464 3.121610 3.327661 10 H 2.947185 2.802324 3.914550 2.560694 3.730402 11 H 3.483638 2.804927 4.310930 3.621693 3.305163 12 C 4.603889 3.914938 5.630887 4.410532 4.604279 13 C 5.602885 4.722668 6.581259 5.565448 5.194059 14 H 4.971440 4.462668 6.032331 4.571334 5.277139 15 H 6.576780 5.706960 7.580706 6.472599 6.186641 16 H 5.645038 4.653908 6.532546 5.789299 4.927856 6 7 8 9 10 6 C 0.000000 7 H 1.081663 0.000000 8 H 1.083463 1.748834 0.000000 9 C 1.555976 2.146339 2.176619 0.000000 10 H 2.164405 3.034600 2.509120 1.081320 0.000000 11 H 2.172242 2.482674 3.062481 1.081589 1.752354 12 C 2.540384 2.732718 2.768408 1.522533 2.143474 13 C 3.354880 3.132027 3.726027 2.496809 3.306608 14 H 3.084020 3.430467 2.941266 2.229967 2.447861 15 H 4.270913 3.998843 4.471675 3.480994 4.192544 16 H 3.474078 3.058073 4.096061 2.720683 3.658761 11 12 13 14 15 11 H 0.000000 12 C 2.137307 0.000000 13 C 2.653444 1.313981 0.000000 14 H 3.048960 1.073899 2.065976 0.000000 15 H 3.711932 2.084776 1.072823 2.401315 0.000000 16 H 2.474917 2.079554 1.073296 3.028325 1.837268 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 -2.740089 -0.433327 -0.085750 2 6 0 -1.901141 0.578498 -0.057422 3 1 0 -3.732107 -0.320502 -0.477692 4 1 0 -2.462774 -1.397812 0.292507 5 1 0 -2.230538 1.532850 -0.422113 6 6 0 -0.470273 0.492078 0.484083 7 1 0 -0.019819 1.475426 0.473462 8 1 0 -0.500706 0.153815 1.512939 9 6 0 0.440504 -0.450647 -0.354257 10 1 0 0.015346 -1.444871 -0.350814 11 1 0 0.478214 -0.102363 -1.377542 12 6 0 1.853854 -0.496305 0.210068 13 6 0 2.812228 0.311152 -0.185001 14 1 0 2.051539 -1.210352 0.987447 15 1 0 3.789190 0.277368 0.256987 16 1 0 2.641151 1.027745 -0.965508 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7815710 1.4938419 1.4306651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5208096838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687999787 A.U. after 11 cycles Convg = 0.4671D-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 -0.000557955 -0.001060928 -0.001208302 2 6 0.004729358 -0.005502150 0.000645896 3 1 0.001552484 0.001777732 0.000335119 4 1 0.001083908 0.002921758 0.000965124 5 1 -0.001275129 -0.002744910 0.001250117 6 6 -0.005749743 0.004157555 0.001492024 7 1 0.000079963 -0.000444601 -0.001885222 8 1 0.001704096 -0.001187455 0.000204820 9 6 0.005093741 -0.003509975 -0.002293308 10 1 -0.000310559 0.001719908 0.001472900 11 1 -0.002046165 0.001536179 -0.000029572 12 6 -0.004265533 0.005175178 -0.001258738 13 6 0.001399811 -0.000267386 0.000328865 14 1 0.000719469 0.002000862 -0.001787148 15 1 -0.001564626 -0.001530239 0.001107719 16 1 -0.000593119 -0.003041528 0.000659706 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749743 RMS 0.002378094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007002262 RMS 0.001929272 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= -7.57D-03 DEPred=-7.90D-03 R= 9.58D-01 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.6089D-01 Trust test= 9.58D-01 RLast= 2.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.01233 0.01250 Eigenvalues --- 0.02680 0.02681 0.02682 0.02711 0.03951 Eigenvalues --- 0.04124 0.05331 0.05367 0.08967 0.09217 Eigenvalues --- 0.12608 0.12889 0.14507 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20956 0.21976 Eigenvalues --- 0.22000 0.23238 0.27731 0.28519 0.29117 Eigenvalues --- 0.36674 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37350 Eigenvalues --- 0.53917 0.60936 RFO step: Lambda=-2.08050145D-03 EMin= 2.35614178D-03 Quartic linear search produced a step of 0.02932. Iteration 1 RMS(Cart)= 0.07923505 RMS(Int)= 0.00259245 Iteration 2 RMS(Cart)= 0.00340160 RMS(Int)= 0.00006020 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00006008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48442 0.00410 -0.00224 0.00401 0.00176 2.48618 R2 2.02690 0.00038 0.00014 0.00127 0.00141 2.02831 R3 2.02669 0.00176 0.00014 0.00503 0.00516 2.03186 R4 2.02852 0.00150 0.00019 0.00438 0.00457 2.03310 R5 2.89571 -0.00700 -0.00042 -0.02552 -0.02595 2.86976 R6 2.04405 0.00073 0.00065 0.00304 0.00369 2.04773 R7 2.04745 0.00091 0.00075 0.00370 0.00444 2.05189 R8 2.94037 -0.00261 0.00089 -0.00781 -0.00693 2.93344 R9 2.04340 0.00155 0.00063 0.00525 0.00588 2.04928 R10 2.04391 0.00122 0.00064 0.00438 0.00502 2.04893 R11 2.87717 -0.00438 -0.00097 -0.01711 -0.01808 2.85910 R12 2.48306 0.00518 -0.00228 0.00598 0.00370 2.48676 R13 2.02938 0.00148 0.00022 0.00437 0.00459 2.03397 R14 2.02734 0.00022 0.00016 0.00085 0.00100 2.02835 R15 2.02824 0.00120 0.00018 0.00357 0.00375 2.03198 A1 2.11427 0.00137 0.00058 0.00958 0.01011 2.12438 A2 2.11709 0.00204 0.00067 0.01392 0.01454 2.13163 A3 2.05175 -0.00340 -0.00125 -0.02330 -0.02459 2.02716 A4 2.07271 0.00202 -0.00064 0.01251 0.01175 2.08446 A5 2.16528 0.00083 0.00208 0.00722 0.00918 2.17446 A6 2.04512 -0.00285 -0.00144 -0.01940 -0.02095 2.02417 A7 1.91147 0.00081 0.00002 0.00719 0.00724 1.91871 A8 1.90387 0.00231 -0.00020 0.01209 0.01178 1.91566 A9 1.97181 -0.00365 0.00179 -0.01339 -0.01160 1.96020 A10 1.88058 -0.00101 -0.00088 -0.00783 -0.00873 1.87185 A11 1.87732 0.00195 -0.00098 0.01182 0.01087 1.88820 A12 1.91656 -0.00034 0.00017 -0.00981 -0.00963 1.90693 A13 1.90203 0.00036 -0.00025 -0.00321 -0.00347 1.89856 A14 1.91246 -0.00061 0.00005 -0.00781 -0.00776 1.90470 A15 1.94103 -0.00195 0.00089 -0.00585 -0.00494 1.93609 A16 1.88893 -0.00077 -0.00064 -0.00996 -0.01073 1.87821 A17 1.91371 0.00090 0.00009 0.00733 0.00740 1.92111 A18 1.90494 0.00209 -0.00017 0.01927 0.01909 1.92403 A19 2.14980 0.00330 0.00162 0.01779 0.01940 2.16921 A20 2.04781 -0.00375 -0.00137 -0.02286 -0.02424 2.02357 A21 2.08516 0.00045 -0.00027 0.00528 0.00500 2.09016 A22 2.11879 0.00129 0.00072 0.00921 0.00991 2.12869 A23 2.10909 0.00233 0.00043 0.01532 0.01574 2.12483 A24 2.05531 -0.00362 -0.00115 -0.02454 -0.02571 2.02960 D1 0.01593 -0.00019 0.00047 -0.01387 -0.01354 0.00239 D2 -3.13949 0.00021 0.00006 0.01519 0.01540 -3.12409 D3 -3.11248 -0.00071 0.00085 -0.03190 -0.03119 3.13952 D4 0.01528 -0.00032 0.00045 -0.00283 -0.00224 0.01304 D5 -3.05756 0.00029 0.00213 0.09481 0.09701 -2.96054 D6 -1.00325 0.00088 0.00095 0.09653 0.09762 -0.90563 D7 1.13349 -0.00037 0.00219 0.08359 0.08586 1.21935 D8 0.07040 0.00071 0.00173 0.12367 0.12528 0.19569 D9 2.12471 0.00131 0.00055 0.12540 0.12589 2.25060 D10 -2.02173 0.00005 0.00179 0.11246 0.11413 -1.90760 D11 -1.03949 0.00044 0.00023 0.02809 0.02826 -1.01123 D12 1.02442 -0.00064 -0.00067 0.00961 0.00891 1.03333 D13 3.13203 0.00031 -0.00028 0.02478 0.02445 -3.12670 D14 3.13207 0.00036 -0.00028 0.01935 0.01906 -3.13206 D15 -1.08722 -0.00072 -0.00117 0.00087 -0.00028 -1.08750 D16 1.02039 0.00023 -0.00079 0.01604 0.01526 1.03565 D17 1.09015 0.00064 0.00126 0.02729 0.02857 1.11871 D18 -3.12914 -0.00044 0.00037 0.00880 0.00923 -3.11991 D19 -1.02152 0.00051 0.00075 0.02398 0.02476 -0.99676 D20 -1.59465 -0.00061 -0.00070 -0.15645 -0.15713 -1.75179 D21 1.51577 -0.00046 -0.00161 -0.14831 -0.14995 1.36583 D22 2.58373 -0.00040 -0.00100 -0.15352 -0.15448 2.42925 D23 -0.58903 -0.00025 -0.00192 -0.14538 -0.14729 -0.73632 D24 0.51738 -0.00123 -0.00018 -0.15718 -0.15738 0.36000 D25 -2.65538 -0.00109 -0.00110 -0.14904 -0.15019 -2.80557 D26 3.10307 0.00034 -0.00113 0.01372 0.01262 3.11568 D27 -0.04040 0.00005 -0.00118 0.00332 0.00217 -0.03824 D28 -0.00673 0.00026 -0.00020 0.00588 0.00565 -0.00107 D29 3.13299 -0.00004 -0.00025 -0.00451 -0.00480 3.12819 Item Value Threshold Converged? Maximum Force 0.007002 0.000450 NO RMS Force 0.001929 0.000300 NO Maximum Displacement 0.269327 0.001800 NO RMS Displacement 0.079462 0.001200 NO Predicted change in Energy=-1.282590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007687 1.090598 -2.397568 2 6 0 -3.437830 -0.145141 -2.534708 3 1 0 -3.683741 1.923880 -2.372114 4 1 0 -1.962825 1.325011 -2.300641 5 1 0 -4.493685 -0.330280 -2.626285 6 6 0 -2.543016 -1.371922 -2.557141 7 1 0 -3.114729 -2.240700 -2.861425 8 1 0 -1.751308 -1.235489 -3.287603 9 6 0 -1.913756 -1.667825 -1.169286 10 1 0 -1.346755 -0.800007 -0.850869 11 1 0 -2.706134 -1.825412 -0.446171 12 6 0 -1.013273 -2.882024 -1.231932 13 6 0 -1.362304 -4.085348 -0.829587 14 1 0 -0.037730 -2.723261 -1.658068 15 1 0 -0.700758 -4.926488 -0.912846 16 1 0 -2.323838 -4.277577 -0.388310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315630 0.000000 3 H 1.073338 2.089918 0.000000 4 H 1.075213 2.095656 1.823542 0.000000 5 H 2.068670 1.075868 2.408703 3.041593 0.000000 6 C 2.511053 1.518614 3.492534 2.770534 2.212444 7 H 3.365140 2.145345 4.231657 3.788886 2.367808 8 H 2.789505 2.144777 3.814975 2.752271 2.962664 9 C 3.211582 2.550636 4.180907 3.199912 3.250831 10 H 2.953873 2.763469 3.898108 2.645200 3.643613 11 H 3.521647 2.778610 4.326911 3.730514 3.191184 12 C 4.595446 3.881524 5.614991 4.443302 4.535293 13 C 5.652988 4.768698 6.624144 5.638849 5.209051 14 H 4.890095 4.356132 5.949721 4.528510 5.149693 15 H 6.612991 5.743107 7.612831 6.526870 6.200588 16 H 5.772527 4.788009 6.651532 5.930964 5.029704 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.085813 1.746709 0.000000 9 C 1.552310 2.152639 2.168080 0.000000 10 H 2.160900 3.040340 2.508183 1.084430 0.000000 11 H 2.165284 2.484526 3.055068 1.084247 1.750185 12 C 2.525212 2.735445 2.735243 1.512968 2.142712 13 C 3.426545 3.256085 3.783499 2.502782 3.285447 14 H 2.985114 3.338991 2.793779 2.207335 2.462524 15 H 4.328113 4.103374 4.512937 3.486547 4.177200 16 H 3.632451 3.300102 4.241225 2.754795 3.641723 11 12 13 14 15 11 H 0.000000 12 C 2.144674 0.000000 13 C 2.657104 1.315938 0.000000 14 H 3.065160 1.076328 2.072718 0.000000 15 H 3.722364 2.092681 1.073355 2.418506 0.000000 16 H 2.482461 2.092092 1.075279 3.042117 1.824997 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 -2.752198 -0.437610 -0.093010 2 6 0 -1.899656 0.563717 -0.055631 3 1 0 -3.732270 -0.328768 -0.516880 4 1 0 -2.508649 -1.410818 0.293814 5 1 0 -2.188430 1.519161 -0.457164 6 6 0 -0.492052 0.476896 0.507664 7 1 0 -0.064573 1.469347 0.588429 8 1 0 -0.522458 0.056997 1.508539 9 6 0 0.446046 -0.383876 -0.380429 10 1 0 0.021925 -1.377371 -0.475703 11 1 0 0.492152 0.049751 -1.373119 12 6 0 1.832517 -0.466528 0.219521 13 6 0 2.857449 0.255605 -0.180143 14 1 0 1.950793 -1.154448 1.038826 15 1 0 3.820521 0.183423 0.288230 16 1 0 2.778342 0.943509 -1.002796 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2118247 1.4729039 1.4242740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5121447710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689486726 A.U. after 11 cycles Convg = 0.3713D-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 0.000275884 0.000961249 -0.000023003 2 6 -0.000933689 -0.002195970 0.000645218 3 1 0.000090805 0.000111001 0.000014104 4 1 0.000065459 -0.000091225 -0.000651375 5 1 -0.000017738 0.000531510 0.000607108 6 6 0.000690764 0.001181663 -0.002039517 7 1 0.000454830 0.000477381 -0.000252710 8 1 0.000289532 -0.000165788 0.000718811 9 6 0.000208562 -0.001332609 0.000784996 10 1 -0.000229109 -0.000173148 0.000103533 11 1 0.000006245 -0.000183648 -0.000323382 12 6 -0.000986200 0.001401756 0.000839871 13 6 0.000274794 -0.000317650 0.001178259 14 1 -0.000318733 -0.000106344 -0.001095026 15 1 -0.000034816 -0.000061642 -0.000161793 16 1 0.000163408 -0.000036535 -0.000345096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195970 RMS 0.000717995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001259704 RMS 0.000447084 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= -1.49D-03 DEPred=-1.28D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 4.71D-01 DXNew= 8.4853D-01 1.4142D+00 Trust test= 1.16D+00 RLast= 4.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00237 0.00253 0.01254 0.01299 Eigenvalues --- 0.02681 0.02682 0.02692 0.02801 0.04045 Eigenvalues --- 0.04114 0.05368 0.05418 0.08965 0.09083 Eigenvalues --- 0.12604 0.12914 0.15486 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16773 0.20910 0.21969 Eigenvalues --- 0.22282 0.23047 0.27427 0.28524 0.30351 Eigenvalues --- 0.37035 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.37387 Eigenvalues --- 0.53947 0.61113 RFO step: Lambda=-1.39521946D-03 EMin= 1.31573733D-03 Quartic linear search produced a step of 0.65261. Iteration 1 RMS(Cart)= 0.11229685 RMS(Int)= 0.02164412 Iteration 2 RMS(Cart)= 0.03051286 RMS(Int)= 0.00041861 Iteration 3 RMS(Cart)= 0.00058822 RMS(Int)= 0.00004844 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48618 0.00099 0.00115 0.00392 0.00507 2.49125 R2 2.02831 0.00003 0.00092 -0.00019 0.00074 2.02905 R3 2.03186 -0.00001 0.00337 -0.00085 0.00251 2.03437 R4 2.03310 -0.00013 0.00298 -0.00122 0.00176 2.03486 R5 2.86976 -0.00024 -0.01693 0.00270 -0.01424 2.85553 R6 2.04773 -0.00055 0.00241 -0.00301 -0.00060 2.04713 R7 2.05189 -0.00029 0.00290 -0.00223 0.00067 2.05256 R8 2.93344 0.00066 -0.00452 0.00350 -0.00102 2.93242 R9 2.04928 -0.00023 0.00384 -0.00209 0.00174 2.05102 R10 2.04893 -0.00019 0.00328 -0.00186 0.00142 2.05035 R11 2.85910 -0.00126 -0.01180 -0.00293 -0.01473 2.84437 R12 2.48676 0.00048 0.00241 0.00236 0.00478 2.49154 R13 2.03397 0.00013 0.00300 -0.00030 0.00270 2.03666 R14 2.02835 0.00004 0.00066 -0.00010 0.00055 2.02890 R15 2.03198 -0.00028 0.00245 -0.00168 0.00076 2.03275 A1 2.12438 0.00029 0.00660 0.00070 0.00723 2.13162 A2 2.13163 -0.00029 0.00949 -0.00499 0.00443 2.13606 A3 2.02716 0.00000 -0.01605 0.00439 -0.01173 2.01543 A4 2.08446 -0.00015 0.00767 -0.00330 0.00430 2.08876 A5 2.17446 -0.00084 0.00599 -0.00796 -0.00203 2.17243 A6 2.02417 0.00098 -0.01367 0.01146 -0.00228 2.02189 A7 1.91871 0.00029 0.00472 -0.00128 0.00343 1.92214 A8 1.91566 0.00062 0.00769 0.00679 0.01440 1.93005 A9 1.96020 -0.00096 -0.00757 -0.00611 -0.01366 1.94654 A10 1.87185 -0.00013 -0.00570 0.00252 -0.00322 1.86863 A11 1.88820 0.00006 0.00710 -0.00458 0.00255 1.89074 A12 1.90693 0.00015 -0.00628 0.00291 -0.00330 1.90363 A13 1.89856 -0.00044 -0.00227 -0.00563 -0.00791 1.89065 A14 1.90470 0.00020 -0.00507 0.00563 0.00054 1.90523 A15 1.93609 0.00035 -0.00322 0.00233 -0.00088 1.93521 A16 1.87821 0.00008 -0.00700 0.00235 -0.00476 1.87345 A17 1.92111 0.00000 0.00483 -0.00275 0.00205 1.92316 A18 1.92403 -0.00020 0.01246 -0.00192 0.01052 1.93455 A19 2.16921 0.00069 0.01266 0.00039 0.01302 2.18223 A20 2.02357 -0.00047 -0.01582 0.00095 -0.01490 2.00867 A21 2.09016 -0.00022 0.00326 -0.00176 0.00147 2.09163 A22 2.12869 -0.00003 0.00647 -0.00212 0.00432 2.13301 A23 2.12483 0.00006 0.01027 -0.00195 0.00828 2.13311 A24 2.02960 -0.00002 -0.01678 0.00427 -0.01254 2.01706 D1 0.00239 0.00006 -0.00884 0.00834 -0.00060 0.00179 D2 -3.12409 -0.00007 0.01005 -0.00921 0.00094 -3.12315 D3 3.13952 0.00062 -0.02035 0.03823 0.01778 -3.12588 D4 0.01304 0.00049 -0.00146 0.02069 0.01932 0.03236 D5 -2.96054 0.00045 0.06331 0.19717 0.26051 -2.70004 D6 -0.90563 0.00083 0.06371 0.20354 0.26739 -0.63823 D7 1.21935 0.00081 0.05603 0.20791 0.26396 1.48332 D8 0.19569 0.00033 0.08176 0.18028 0.26194 0.45763 D9 2.25060 0.00072 0.08216 0.18665 0.26882 2.51943 D10 -1.90760 0.00069 0.07448 0.19102 0.26539 -1.64221 D11 -1.01123 -0.00016 0.01844 -0.01335 0.00505 -1.00618 D12 1.03333 -0.00020 0.00582 -0.01057 -0.00476 1.02857 D13 -3.12670 -0.00009 0.01596 -0.00773 0.00819 -3.11851 D14 -3.13206 0.00005 0.01244 -0.00473 0.00769 -3.12436 D15 -1.08750 0.00001 -0.00018 -0.00195 -0.00212 -1.08961 D16 1.03565 0.00012 0.00996 0.00089 0.01084 1.04650 D17 1.11871 0.00009 0.01864 -0.00677 0.01190 1.13062 D18 -3.11991 0.00005 0.00602 -0.00398 0.00209 -3.11782 D19 -0.99676 0.00016 0.01616 -0.00114 0.01505 -0.98171 D20 -1.75179 -0.00062 -0.10255 -0.12144 -0.22401 -1.97579 D21 1.36583 -0.00082 -0.09786 -0.14138 -0.23924 1.12659 D22 2.42925 -0.00030 -0.10081 -0.11409 -0.21488 2.21437 D23 -0.73632 -0.00049 -0.09612 -0.13404 -0.23012 -0.96644 D24 0.36000 -0.00028 -0.10271 -0.11410 -0.21683 0.14317 D25 -2.80557 -0.00047 -0.09802 -0.13404 -0.23206 -3.03764 D26 3.11568 -0.00025 0.00823 -0.01857 -0.01034 3.10534 D27 -0.03824 0.00012 0.00141 0.00142 0.00282 -0.03542 D28 -0.00107 -0.00005 0.00369 0.00206 0.00576 0.00469 D29 3.12819 0.00032 -0.00313 0.02204 0.01893 -3.13607 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.471577 0.001800 NO RMS Displacement 0.137463 0.001200 NO Predicted change in Energy=-1.279697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994758 1.135746 -2.473689 2 6 0 -3.414218 -0.114019 -2.483036 3 1 0 -3.672783 1.965193 -2.401647 4 1 0 -1.952658 1.394824 -2.550189 5 1 0 -4.468572 -0.323003 -2.418531 6 6 0 -2.507055 -1.320085 -2.559335 7 1 0 -3.039394 -2.160478 -2.988153 8 1 0 -1.657034 -1.118347 -3.204728 9 6 0 -1.990916 -1.734118 -1.155708 10 1 0 -1.472747 -0.886361 -0.718904 11 1 0 -2.838418 -1.959330 -0.516771 12 6 0 -1.063945 -2.916055 -1.252150 13 6 0 -1.318808 -4.118664 -0.775567 14 1 0 -0.147165 -2.735186 -1.789137 15 1 0 -0.637415 -4.939224 -0.898459 16 1 0 -2.223482 -4.342875 -0.238549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318312 0.000000 3 H 1.073728 2.096808 0.000000 4 H 1.076543 2.101731 1.818300 0.000000 5 H 2.074396 1.076800 2.422686 3.049276 0.000000 6 C 2.505253 1.511080 3.489533 2.770952 2.204891 7 H 3.336428 2.140941 4.215013 3.743391 2.396525 8 H 2.721187 2.148769 3.770465 2.613780 3.025792 9 C 3.313742 2.532254 4.250405 3.425831 3.118453 10 H 3.079725 2.734591 3.975317 2.964410 3.490140 11 H 3.665169 2.757339 4.432923 4.021158 2.991933 12 C 4.651589 3.858791 5.652784 4.588943 4.435747 13 C 5.770723 4.831498 6.722994 5.826628 5.198787 14 H 4.854020 4.245662 5.907514 4.571213 4.988920 15 H 6.704004 5.788275 7.690515 6.676694 6.188528 16 H 5.967076 4.933437 6.824309 6.191786 5.094323 6 7 8 9 10 6 C 0.000000 7 H 1.083295 0.000000 8 H 1.086170 1.744665 0.000000 9 C 1.551771 2.153821 2.165441 0.000000 10 H 2.155249 3.037639 2.503418 1.085352 0.000000 11 H 2.165757 2.487686 3.054183 1.084998 1.748479 12 C 2.517622 2.736239 2.719572 1.505175 2.138020 13 C 3.525025 3.419129 3.875192 2.506451 3.236462 14 H 2.857411 3.183224 2.626361 2.191527 2.514105 15 H 4.399117 4.225844 4.577947 3.488674 4.141946 16 H 3.821482 3.604011 4.417766 2.775046 3.569570 11 12 13 14 15 11 H 0.000000 12 C 2.145894 0.000000 13 C 2.653095 1.318466 0.000000 14 H 3.076315 1.077755 2.077037 0.000000 15 H 3.724227 2.097675 1.073647 2.427228 0.000000 16 H 2.477265 2.099459 1.075683 3.049604 1.818440 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 -2.813956 -0.388942 -0.158922 2 6 0 -1.895579 0.539772 0.020020 3 1 0 -3.770098 -0.169966 -0.595651 4 1 0 -2.662215 -1.413862 0.133412 5 1 0 -2.099253 1.554942 -0.275691 6 6 0 -0.526472 0.286785 0.607306 7 1 0 -0.139978 1.193749 1.056268 8 1 0 -0.580460 -0.460287 1.393903 9 6 0 0.478561 -0.188559 -0.475260 10 1 0 0.082790 -1.087447 -0.937163 11 1 0 0.551792 0.567683 -1.249828 12 6 0 1.827952 -0.466870 0.130742 13 6 0 2.923839 0.224858 -0.111946 14 1 0 1.852301 -1.279364 0.838427 15 1 0 3.857349 0.006333 0.371298 16 1 0 2.941698 1.045962 -0.806614 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1868859 1.4213523 1.3983632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9689853793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690939058 A.U. after 13 cycles Convg = 0.3312D-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 -0.000147417 -0.000446946 -0.001424935 2 6 -0.000313542 0.003106495 -0.001111642 3 1 -0.000755817 -0.000847248 0.000544509 4 1 -0.000521480 -0.001788216 0.000012280 5 1 0.000593943 0.000828305 0.001465515 6 6 0.002123408 -0.000567412 -0.001845335 7 1 -0.000345380 -0.000216349 -0.000255633 8 1 -0.000439653 0.001396753 0.001049135 9 6 -0.001993384 0.001325893 0.001920257 10 1 0.000274740 -0.000026595 -0.000390848 11 1 0.000761307 -0.001047902 0.000009851 12 6 -0.000345088 -0.004462808 0.000414753 13 6 0.000073031 0.001145354 -0.000318363 14 1 -0.000034689 -0.000819647 0.000710999 15 1 0.000953362 0.000916981 -0.000229981 16 1 0.000116659 0.001503340 -0.000550561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462808 RMS 0.001222196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003870522 RMS 0.000981175 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= -1.45D-03 DEPred=-1.28D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 8.55D-01 DXNew= 1.4270D+00 2.5661D+00 Trust test= 1.13D+00 RLast= 8.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00050 0.00237 0.00345 0.01263 0.01463 Eigenvalues --- 0.02677 0.02682 0.02699 0.03002 0.04111 Eigenvalues --- 0.04221 0.05387 0.05529 0.08970 0.09040 Eigenvalues --- 0.12568 0.12896 0.15925 0.15995 0.16000 Eigenvalues --- 0.16005 0.16219 0.17109 0.20953 0.22008 Eigenvalues --- 0.22114 0.23223 0.27720 0.28861 0.30504 Eigenvalues --- 0.37011 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37343 0.37527 Eigenvalues --- 0.53960 0.67341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.14993206D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.14423 -1.14423 Iteration 1 RMS(Cart)= 0.11697041 RMS(Int)= 0.30117214 Iteration 2 RMS(Cart)= 0.10981973 RMS(Int)= 0.22918455 Iteration 3 RMS(Cart)= 0.09285827 RMS(Int)= 0.16713095 Iteration 4 RMS(Cart)= 0.09836669 RMS(Int)= 0.10787937 Iteration 5 RMS(Cart)= 0.09863666 RMS(Int)= 0.04859025 Iteration 6 RMS(Cart)= 0.07978774 RMS(Int)= 0.00310931 Iteration 7 RMS(Cart)= 0.00440513 RMS(Int)= 0.00034979 Iteration 8 RMS(Cart)= 0.00000848 RMS(Int)= 0.00034969 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034969 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49125 -0.00338 0.00580 0.00164 0.00744 2.49869 R2 2.02905 -0.00014 0.00084 0.00067 0.00152 2.03057 R3 2.03437 -0.00094 0.00288 0.00142 0.00430 2.03867 R4 2.03486 -0.00065 0.00201 0.00159 0.00360 2.03846 R5 2.85553 0.00134 -0.01629 -0.02664 -0.04293 2.81259 R6 2.04713 0.00044 -0.00069 0.00316 0.00247 2.04960 R7 2.05256 -0.00071 0.00077 -0.00202 -0.00125 2.05132 R8 2.93242 0.00174 -0.00116 0.00167 0.00051 2.93293 R9 2.05102 -0.00005 0.00199 0.00465 0.00664 2.05766 R10 2.05035 -0.00037 0.00162 0.00157 0.00320 2.05355 R11 2.84437 0.00182 -0.01685 -0.01328 -0.03013 2.81423 R12 2.49154 -0.00387 0.00547 0.00156 0.00702 2.49856 R13 2.03666 -0.00052 0.00309 0.00307 0.00616 2.04282 R14 2.02890 -0.00007 0.00063 0.00046 0.00109 2.02999 R15 2.03275 -0.00069 0.00087 -0.00025 0.00062 2.03337 A1 2.13162 -0.00045 0.00828 0.00815 0.01631 2.14793 A2 2.13606 -0.00141 0.00507 -0.00301 0.00195 2.13801 A3 2.01543 0.00186 -0.01343 -0.00467 -0.01821 1.99722 A4 2.08876 -0.00044 0.00492 0.01059 0.01418 2.10293 A5 2.17243 -0.00062 -0.00233 -0.00718 -0.01079 2.16164 A6 2.02189 0.00106 -0.00261 -0.00468 -0.00854 2.01335 A7 1.92214 0.00005 0.00392 0.00791 0.01169 1.93383 A8 1.93005 -0.00084 0.01647 0.00795 0.02390 1.95395 A9 1.94654 0.00024 -0.01563 -0.03209 -0.04772 1.89882 A10 1.86863 0.00048 -0.00369 0.00964 0.00566 1.87429 A11 1.89074 -0.00048 0.00291 0.01046 0.01347 1.90421 A12 1.90363 0.00057 -0.00378 -0.00216 -0.00573 1.89790 A13 1.89065 -0.00070 -0.00905 -0.01273 -0.02180 1.86885 A14 1.90523 0.00034 0.00062 0.00113 0.00161 1.90684 A15 1.93521 0.00154 -0.00101 0.00445 0.00340 1.93861 A16 1.87345 0.00048 -0.00545 -0.00359 -0.00921 1.86424 A17 1.92316 -0.00022 0.00234 0.00859 0.01091 1.93407 A18 1.93455 -0.00146 0.01204 0.00152 0.01348 1.94804 A19 2.18223 -0.00044 0.01490 0.02046 0.03478 2.21700 A20 2.00867 0.00113 -0.01705 -0.01662 -0.03424 1.97443 A21 2.09163 -0.00067 0.00168 -0.00118 -0.00009 2.09154 A22 2.13301 -0.00072 0.00494 0.00111 0.00600 2.13901 A23 2.13311 -0.00111 0.00948 0.00634 0.01577 2.14888 A24 2.01706 0.00184 -0.01435 -0.00743 -0.02182 1.99524 D1 0.00179 0.00026 -0.00068 -0.01343 -0.01445 -0.01265 D2 -3.12315 0.00061 0.00107 0.08278 0.08418 -3.03897 D3 -3.12588 -0.00019 0.02035 -0.05547 -0.03546 3.12185 D4 0.03236 0.00016 0.02210 0.04074 0.06317 0.09553 D5 -2.70004 0.00041 0.29808 0.80340 1.10160 -1.59844 D6 -0.63823 0.00052 0.30596 0.82510 1.13166 0.49342 D7 1.48332 0.00082 0.30204 0.80595 1.10809 2.59141 D8 0.45763 0.00076 0.29972 0.89615 1.19543 1.65306 D9 2.51943 0.00086 0.30759 0.91785 1.22549 -2.53826 D10 -1.64221 0.00117 0.30367 0.89869 1.20193 -0.44028 D11 -1.00618 0.00001 0.00578 -0.03362 -0.02804 -1.03422 D12 1.02857 0.00038 -0.00545 -0.04433 -0.04991 0.97866 D13 -3.11851 -0.00022 0.00938 -0.03877 -0.02956 3.13512 D14 -3.12436 0.00012 0.00880 -0.03025 -0.02148 3.13734 D15 -1.08961 0.00049 -0.00242 -0.04096 -0.04335 -1.13296 D16 1.04650 -0.00011 0.01241 -0.03539 -0.02300 1.02350 D17 1.13062 -0.00050 0.01362 -0.04627 -0.03251 1.09811 D18 -3.11782 -0.00013 0.00239 -0.05698 -0.05438 3.11099 D19 -0.98171 -0.00073 0.01722 -0.05142 -0.03403 -1.01574 D20 -1.97579 -0.00041 -0.25631 -0.30076 -0.55694 -2.53274 D21 1.12659 0.00004 -0.27375 -0.22151 -0.49548 0.63111 D22 2.21437 -0.00038 -0.24588 -0.29333 -0.53899 1.67538 D23 -0.96644 0.00006 -0.26331 -0.21407 -0.47752 -1.44396 D24 0.14317 0.00008 -0.24810 -0.29528 -0.54319 -0.40002 D25 -3.03764 0.00052 -0.26554 -0.21603 -0.48173 2.76382 D26 3.10534 0.00064 -0.01184 0.08351 0.07192 -3.10592 D27 -0.03542 0.00030 0.00323 0.05543 0.05891 0.02349 D28 0.00469 0.00014 0.00659 0.00105 0.00739 0.01208 D29 -3.13607 -0.00021 0.02166 -0.02703 -0.00562 3.14150 Item Value Threshold Converged? Maximum Force 0.003871 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 1.988459 0.001800 NO RMS Displacement 0.503069 0.001200 NO Predicted change in Energy=-2.591346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144282 1.194356 -2.835628 2 6 0 -3.231928 0.021884 -2.230677 3 1 0 -3.786802 2.023609 -2.602983 4 1 0 -2.413194 1.397737 -3.602436 5 1 0 -3.963872 -0.140461 -1.455106 6 6 0 -2.274160 -1.096562 -2.447414 7 1 0 -2.617819 -1.749318 -3.242502 8 1 0 -1.287931 -0.738195 -2.725365 9 6 0 -2.155510 -1.914874 -1.133978 10 1 0 -1.805414 -1.231453 -0.361969 11 1 0 -3.143303 -2.251720 -0.831167 12 6 0 -1.212925 -3.056197 -1.297434 13 6 0 -1.306321 -4.251900 -0.740891 14 1 0 -0.370098 -2.823115 -1.932972 15 1 0 -0.564537 -5.015620 -0.883896 16 1 0 -2.121272 -4.540153 -0.100134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322248 0.000000 3 H 1.074530 2.110308 0.000000 4 H 1.078818 2.108321 1.810365 0.000000 5 H 2.087895 1.078707 2.456049 3.062953 0.000000 6 C 2.481156 1.488361 3.470988 2.752260 2.180352 7 H 3.017935 2.130277 4.001311 3.174174 2.755915 8 H 2.681968 2.145125 3.726512 2.568594 3.021838 9 C 3.679755 2.472338 4.508962 4.139212 2.553789 10 H 3.714311 2.664182 4.420800 4.216950 2.654082 11 H 3.986641 2.671284 4.672458 4.640208 2.349478 12 C 4.915627 3.797618 5.842408 5.156667 4.011744 13 C 6.117821 4.918603 7.000157 6.428998 4.947385 14 H 4.964974 4.046322 5.967706 4.977645 4.510011 15 H 7.002010 5.857068 7.930258 7.206882 5.970673 16 H 6.435377 5.156059 7.219502 6.899991 4.958670 6 7 8 9 10 6 C 0.000000 7 H 1.084600 0.000000 8 H 1.085509 1.748829 0.000000 9 C 1.552039 2.164951 2.160967 0.000000 10 H 2.141728 3.037377 2.469157 1.088867 0.000000 11 H 2.168422 2.518547 3.053056 1.086690 1.746722 12 C 2.507756 2.732206 2.723554 1.489229 2.134439 13 C 3.715520 3.773725 4.035418 2.517406 3.084766 14 H 2.621276 2.814278 2.411887 2.156615 2.657362 15 H 4.552627 4.521915 4.712820 3.494046 4.016479 16 H 4.170301 4.231996 4.694803 2.821718 3.334039 11 12 13 14 15 11 H 0.000000 12 C 2.142650 0.000000 13 C 2.717237 1.322183 0.000000 14 H 3.038278 1.081015 2.083026 0.000000 15 H 3.780470 2.104937 1.074225 2.438328 0.000000 16 H 2.610724 2.112047 1.076013 3.061719 1.806591 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 3.048429 -0.114742 0.089307 2 6 0 1.849479 0.384747 -0.158415 3 1 0 3.918680 0.497144 0.240552 4 1 0 3.230629 -1.175548 0.162400 5 1 0 1.700491 1.452025 -0.206677 6 6 0 0.611160 -0.436292 -0.246035 7 1 0 0.429021 -0.750729 -1.267951 8 1 0 0.674692 -1.332746 0.362787 9 6 0 -0.589547 0.415845 0.244872 10 1 0 -0.375042 0.709156 1.271316 11 1 0 -0.642123 1.330820 -0.339037 12 6 0 -1.860584 -0.356580 0.169863 13 6 0 -3.061477 0.112910 -0.122719 14 1 0 -1.735733 -1.403702 0.407647 15 1 0 -3.939331 -0.506223 -0.125394 16 1 0 -3.246039 1.144475 -0.366881 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2465292 1.3266625 1.2807241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9134257853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685811821 A.U. after 13 cycles Convg = 0.3648D-08 -V/T = 2.0016 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 -0.002623674 -0.000847924 0.000864799 2 6 0.001907821 0.025766150 -0.001717801 3 1 -0.003150742 -0.003194132 0.000161338 4 1 0.000446606 -0.002798338 0.003504851 5 1 -0.001966661 0.001836482 -0.004541820 6 6 0.000745879 -0.015622861 0.003794907 7 1 -0.000942343 -0.002138589 -0.000287271 8 1 -0.002377501 0.002503667 -0.000807642 9 6 -0.006569111 0.006395381 -0.001217835 10 1 0.002007938 -0.002298910 0.000150748 11 1 0.001753365 -0.001726060 -0.000429263 12 6 0.011293807 -0.013006100 0.002633286 13 6 -0.000848755 0.003763750 -0.001382942 14 1 0.000512519 -0.004465791 0.002981618 15 1 0.001035605 0.002182184 -0.002696938 16 1 -0.001224752 0.003651091 -0.001010031 ------------------------------------------------------------------- Cartesian Forces: Max 0.025766150 RMS 0.005597495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018816645 RMS 0.004628011 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 5.13D-03 DEPred=-2.59D-03 R=-1.98D+00 Trust test=-1.98D+00 RLast= 3.12D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00240 0.00342 0.01321 0.01573 Eigenvalues --- 0.02682 0.02687 0.02827 0.03008 0.04113 Eigenvalues --- 0.04474 0.05416 0.05634 0.08575 0.09000 Eigenvalues --- 0.12471 0.12837 0.15965 0.16000 0.16003 Eigenvalues --- 0.16032 0.16157 0.16961 0.21170 0.21984 Eigenvalues --- 0.22202 0.24010 0.28550 0.28831 0.32120 Eigenvalues --- 0.37005 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37343 0.37591 Eigenvalues --- 0.53963 0.67838 RFO step: Lambda=-6.18975503D-04 EMin= 1.42797353D-03 Quartic linear search produced a step of -0.76319. Iteration 1 RMS(Cart)= 0.11230977 RMS(Int)= 0.18740794 Iteration 2 RMS(Cart)= 0.10689195 RMS(Int)= 0.11830293 Iteration 3 RMS(Cart)= 0.09488907 RMS(Int)= 0.05905233 Iteration 4 RMS(Cart)= 0.09370501 RMS(Int)= 0.00460651 Iteration 5 RMS(Cart)= 0.00615651 RMS(Int)= 0.00014458 Iteration 6 RMS(Cart)= 0.00002322 RMS(Int)= 0.00014296 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49869 -0.00849 -0.00568 -0.00181 -0.00748 2.49120 R2 2.03057 -0.00055 -0.00116 -0.00048 -0.00164 2.02893 R3 2.03867 -0.00272 -0.00328 -0.00205 -0.00533 2.03334 R4 2.03846 -0.00221 -0.00275 -0.00161 -0.00436 2.03410 R5 2.81259 0.01882 0.03277 0.01184 0.04461 2.85720 R6 2.04960 0.00180 -0.00188 0.00111 -0.00078 2.04882 R7 2.05132 -0.00113 0.00095 -0.00223 -0.00127 2.05004 R8 2.93293 0.00269 -0.00039 0.00217 0.00178 2.93471 R9 2.05766 -0.00069 -0.00507 -0.00045 -0.00552 2.05214 R10 2.05355 -0.00118 -0.00244 -0.00142 -0.00386 2.04969 R11 2.81423 0.01279 0.02300 0.01072 0.03372 2.84795 R12 2.49856 -0.01075 -0.00536 -0.00277 -0.00813 2.49044 R13 2.04282 -0.00232 -0.00470 -0.00148 -0.00618 2.03664 R14 2.02999 -0.00048 -0.00083 -0.00046 -0.00129 2.02870 R15 2.03337 -0.00065 -0.00048 -0.00095 -0.00142 2.03195 A1 2.14793 -0.00246 -0.01245 -0.00362 -0.01604 2.13189 A2 2.13801 -0.00191 -0.00149 -0.00552 -0.00698 2.13103 A3 1.99722 0.00437 0.01389 0.00911 0.02303 2.02026 A4 2.10293 -0.00606 -0.01082 -0.00402 -0.01538 2.08756 A5 2.16164 0.00576 0.00823 0.00235 0.01005 2.17170 A6 2.01335 0.00064 0.00652 0.00457 0.01056 2.02390 A7 1.93383 -0.00317 -0.00892 0.00037 -0.00866 1.92517 A8 1.95395 -0.00701 -0.01824 -0.01101 -0.02918 1.92477 A9 1.89882 0.01494 0.03642 0.00908 0.04554 1.94435 A10 1.87429 0.00240 -0.00432 0.00276 -0.00162 1.87267 A11 1.90421 -0.00491 -0.01028 -0.00028 -0.01063 1.89359 A12 1.89790 -0.00256 0.00437 -0.00092 0.00363 1.90153 A13 1.86885 0.00070 0.01664 0.00337 0.02002 1.88887 A14 1.90684 -0.00197 -0.00123 -0.00102 -0.00221 1.90464 A15 1.93861 0.00662 -0.00260 0.00724 0.00465 1.94327 A16 1.86424 0.00146 0.00703 0.00255 0.00952 1.87376 A17 1.93407 -0.00392 -0.00833 -0.00407 -0.01250 1.92157 A18 1.94804 -0.00296 -0.01029 -0.00782 -0.01811 1.92993 A19 2.21700 -0.00584 -0.02654 -0.00564 -0.03192 2.18509 A20 1.97443 0.00774 0.02613 0.00995 0.03635 2.01077 A21 2.09154 -0.00189 0.00007 -0.00459 -0.00426 2.08729 A22 2.13901 -0.00204 -0.00458 -0.00441 -0.00898 2.13003 A23 2.14888 -0.00296 -0.01203 -0.00503 -0.01706 2.13182 A24 1.99524 0.00501 0.01666 0.00943 0.02609 2.02133 D1 -0.01265 -0.00066 0.01103 0.00428 0.01514 0.00249 D2 -3.03897 -0.00429 -0.06425 -0.02768 -0.09177 -3.13073 D3 3.12185 0.00021 0.02706 -0.00153 0.02536 -3.13598 D4 0.09553 -0.00343 -0.04821 -0.03350 -0.08154 0.01399 D5 -1.59844 0.00228 -0.84072 0.10612 -0.73449 -2.33293 D6 0.49342 -0.00153 -0.86367 0.10251 -0.76095 -0.26753 D7 2.59141 0.00079 -0.84568 0.10048 -0.74516 1.84624 D8 1.65306 -0.00076 -0.91234 0.07616 -0.83630 0.81676 D9 -2.53826 -0.00457 -0.93528 0.07255 -0.86276 2.88216 D10 -0.44028 -0.00224 -0.91730 0.07052 -0.84697 -1.28725 D11 -1.03422 0.00068 0.02140 0.00827 0.02971 -1.00451 D12 0.97866 0.00177 0.03809 0.01254 0.05065 1.02931 D13 3.13512 0.00112 0.02256 0.00682 0.02936 -3.11870 D14 3.13734 -0.00157 0.01639 0.00246 0.01887 -3.12697 D15 -1.13296 -0.00048 0.03308 0.00674 0.03981 -1.09316 D16 1.02350 -0.00113 0.01755 0.00102 0.01852 1.04202 D17 1.09811 -0.00028 0.02481 -0.00017 0.02467 1.12278 D18 3.11099 0.00082 0.04150 0.00411 0.04561 -3.12659 D19 -1.01574 0.00016 0.02597 -0.00161 0.02433 -0.99141 D20 -2.53274 0.00192 0.42505 -0.00212 0.42289 -2.10985 D21 0.63111 0.00157 0.37815 0.01313 0.39129 1.02240 D22 1.67538 -0.00069 0.41135 -0.00839 0.40299 2.07837 D23 -1.44396 -0.00104 0.36444 0.00687 0.37139 -1.07257 D24 -0.40002 0.00201 0.41456 -0.00380 0.41069 0.01067 D25 2.76382 0.00166 0.36765 0.01146 0.37909 -3.14028 D26 -3.10592 -0.00100 -0.05489 0.01303 -0.04190 3.13536 D27 0.02349 -0.00007 -0.04496 0.01210 -0.03289 -0.00940 D28 0.01208 -0.00052 -0.00564 -0.00299 -0.00859 0.00349 D29 3.14150 0.00040 0.00429 -0.00391 0.00042 -3.14127 Item Value Threshold Converged? Maximum Force 0.018817 0.000450 NO RMS Force 0.004628 0.000300 NO Maximum Displacement 1.267504 0.001800 NO RMS Displacement 0.350220 0.001200 NO Predicted change in Energy=-5.673513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019862 1.186190 -2.616181 2 6 0 -3.378191 -0.061555 -2.386796 3 1 0 -3.702892 2.006786 -2.502864 4 1 0 -2.024640 1.446470 -2.931702 5 1 0 -4.386423 -0.277025 -2.077487 6 6 0 -2.456801 -1.253255 -2.516922 7 1 0 -2.947109 -2.049806 -3.065167 8 1 0 -1.565593 -0.980660 -3.072178 9 6 0 -2.036538 -1.799324 -1.125182 10 1 0 -1.559467 -0.994167 -0.574363 11 1 0 -2.924826 -2.087038 -0.573249 12 6 0 -1.092999 -2.967142 -1.256320 13 6 0 -1.311479 -4.177179 -0.782092 14 1 0 -0.181233 -2.762561 -1.793312 15 1 0 -0.604815 -4.975169 -0.909880 16 1 0 -2.206500 -4.426549 -0.240857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318288 0.000000 3 H 1.073661 2.096887 0.000000 4 H 1.075995 2.098371 1.820545 0.000000 5 H 2.073325 1.076397 2.421560 3.046003 0.000000 6 C 2.505550 1.511966 3.490101 2.765379 2.206710 7 H 3.267805 2.144566 4.164532 3.618385 2.487949 8 H 2.649163 2.144764 3.717122 2.474151 3.072717 9 C 3.478979 2.532103 4.377352 3.714678 2.957403 10 H 3.325015 2.731746 4.161622 3.424929 3.281060 11 H 3.859614 2.756279 4.592188 4.342616 2.770404 12 C 4.776210 3.865555 5.753726 4.811947 4.331014 13 C 5.920150 4.876960 6.849914 6.062578 5.132692 14 H 4.932297 4.227079 5.970947 4.733923 4.893083 15 H 6.834197 5.832367 7.802780 6.880488 6.142997 16 H 6.148703 5.003108 6.981666 6.462668 5.034264 6 7 8 9 10 6 C 0.000000 7 H 1.084190 0.000000 8 H 1.084835 1.746914 0.000000 9 C 1.552982 2.157642 2.163976 0.000000 10 H 2.155428 3.040399 2.497859 1.085945 0.000000 11 H 2.166127 2.492295 3.052250 1.084649 1.748878 12 C 2.527148 2.747936 2.732543 1.507071 2.138992 13 C 3.587580 3.523270 3.940406 2.509505 3.199408 14 H 2.824858 3.126612 2.593670 2.194626 2.551976 15 H 4.457026 4.323118 4.642707 3.490298 4.107592 16 H 3.913172 3.764855 4.505695 2.777270 3.508721 11 12 13 14 15 11 H 0.000000 12 C 2.144005 0.000000 13 C 2.648621 1.317883 0.000000 14 H 3.077692 1.077744 2.073925 0.000000 15 H 3.719822 2.095356 1.073542 2.419816 0.000000 16 H 2.469775 2.097836 1.075259 3.046420 1.820431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917841 0.245224 -0.229953 2 6 0 1.890294 -0.462493 0.195681 3 1 0 3.848749 -0.210579 -0.509957 4 1 0 2.877532 1.317010 -0.316071 5 1 0 1.976445 -1.532776 0.271211 6 6 0 0.553400 0.123387 0.590018 7 1 0 0.219230 -0.300974 1.530080 8 1 0 0.639965 1.195309 0.732693 9 6 0 -0.528212 -0.156055 -0.488769 10 1 0 -0.182476 0.257571 -1.431455 11 1 0 -0.627946 -1.227761 -0.622801 12 6 0 -1.852200 0.455778 -0.109327 13 6 0 -2.978019 -0.209881 0.052675 14 1 0 -1.838375 1.522820 0.041544 15 1 0 -3.893328 0.277961 0.329645 16 1 0 -3.038416 -1.274339 -0.086841 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6344312 1.3660711 1.3516309 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0339875005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692211658 A.U. after 12 cycles Convg = 0.9963D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179125 -0.001056053 0.000163071 2 6 0.001790372 0.001885749 -0.002722085 3 1 -0.000508622 -0.000667723 0.000581039 4 1 -0.000626110 -0.001213321 -0.000027531 5 1 0.000296557 -0.000343590 0.000872969 6 6 0.000963846 0.000697726 0.000523867 7 1 -0.000988051 -0.000214233 -0.000116479 8 1 -0.000262744 0.001384721 0.000078348 9 6 -0.002316625 0.001190603 0.000226967 10 1 0.000636069 -0.000163815 -0.000532188 11 1 0.000526613 -0.001128622 0.000555119 12 6 0.000409778 -0.002756818 0.001164283 13 6 -0.000418816 0.001081350 -0.000450356 14 1 -0.000171059 -0.000279463 0.000499823 15 1 0.000475087 0.000559438 -0.000438509 16 1 0.000014580 0.001024051 -0.000378337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756818 RMS 0.000982130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003164362 RMS 0.000769702 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 Update second derivatives using D2CorX and points 4 6 DE= -1.27D-03 DEPred=-5.67D-04 R= 2.24D+00 SS= 1.41D+00 RLast= 9.38D-01 DXNew= 1.2000D+00 2.8140D+00 Trust test= 2.24D+00 RLast= 9.38D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00239 0.00353 0.01328 0.01506 Eigenvalues --- 0.02682 0.02685 0.02802 0.03017 0.04089 Eigenvalues --- 0.04271 0.05387 0.05499 0.08998 0.09108 Eigenvalues --- 0.12676 0.12867 0.15951 0.16000 0.16001 Eigenvalues --- 0.16036 0.16075 0.16798 0.21177 0.21928 Eigenvalues --- 0.22260 0.24162 0.28544 0.28732 0.32901 Eigenvalues --- 0.37011 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37302 0.37350 0.37534 Eigenvalues --- 0.53983 0.65470 RFO step: Lambda=-3.92143594D-04 EMin= 1.16836013D-03 Quartic linear search produced a step of 0.26825. Iteration 1 RMS(Cart)= 0.08414898 RMS(Int)= 0.00347830 Iteration 2 RMS(Cart)= 0.00457014 RMS(Int)= 0.00003367 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00003223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49120 -0.00316 -0.00001 -0.00306 -0.00308 2.48813 R2 2.02893 -0.00013 -0.00003 -0.00027 -0.00031 2.02862 R3 2.03334 -0.00086 -0.00028 -0.00177 -0.00204 2.03129 R4 2.03410 0.00004 -0.00020 0.00085 0.00064 2.03474 R5 2.85720 -0.00189 0.00045 -0.01036 -0.00991 2.84729 R6 2.04882 0.00066 0.00045 0.00155 0.00200 2.05082 R7 2.05004 0.00009 -0.00068 0.00055 -0.00013 2.04991 R8 2.93471 0.00052 0.00061 -0.00066 -0.00005 2.93466 R9 2.05214 -0.00011 0.00030 -0.00035 -0.00005 2.05209 R10 2.04969 0.00015 -0.00018 0.00066 0.00049 2.05018 R11 2.84795 0.00045 0.00096 -0.00093 0.00003 2.84798 R12 2.49044 -0.00291 -0.00030 -0.00228 -0.00258 2.48786 R13 2.03664 -0.00045 -0.00001 -0.00077 -0.00078 2.03586 R14 2.02870 -0.00005 -0.00005 -0.00014 -0.00020 2.02850 R15 2.03195 -0.00044 -0.00022 -0.00075 -0.00097 2.03098 A1 2.13189 -0.00060 0.00007 -0.00312 -0.00305 2.12884 A2 2.13103 -0.00072 -0.00135 -0.00221 -0.00356 2.12747 A3 2.02026 0.00133 0.00130 0.00531 0.00660 2.02685 A4 2.08756 0.00022 -0.00032 0.00368 0.00324 2.09080 A5 2.17170 0.00045 -0.00020 0.00281 0.00249 2.17419 A6 2.02390 -0.00068 0.00054 -0.00670 -0.00627 2.01763 A7 1.92517 -0.00029 0.00081 -0.00758 -0.00678 1.91839 A8 1.92477 -0.00077 -0.00142 -0.00398 -0.00538 1.91939 A9 1.94435 -0.00004 -0.00059 -0.00365 -0.00425 1.94010 A10 1.87267 0.00042 0.00108 0.00710 0.00815 1.88082 A11 1.89359 -0.00018 0.00076 -0.00057 0.00015 1.89374 A12 1.90153 0.00091 -0.00056 0.00931 0.00873 1.91025 A13 1.88887 -0.00027 -0.00048 0.00072 0.00025 1.88912 A14 1.90464 0.00066 -0.00016 0.00644 0.00629 1.91092 A15 1.94327 0.00074 0.00216 0.00087 0.00304 1.94631 A16 1.87376 0.00037 0.00008 0.00441 0.00445 1.87821 A17 1.92157 -0.00027 -0.00043 -0.00395 -0.00438 1.91719 A18 1.92993 -0.00122 -0.00124 -0.00811 -0.00936 1.92057 A19 2.18509 -0.00086 0.00077 -0.00348 -0.00277 2.18232 A20 2.01077 0.00072 0.00056 0.00160 0.00211 2.01288 A21 2.08729 0.00014 -0.00116 0.00173 0.00051 2.08780 A22 2.13003 -0.00048 -0.00080 -0.00207 -0.00289 2.12714 A23 2.13182 -0.00077 -0.00035 -0.00259 -0.00295 2.12887 A24 2.02133 0.00125 0.00114 0.00469 0.00583 2.02715 D1 0.00249 0.00005 0.00019 -0.01132 -0.01118 -0.00869 D2 -3.13073 0.00055 -0.00203 0.02018 0.01819 -3.11255 D3 -3.13598 0.00003 -0.00271 -0.00382 -0.00657 3.14064 D4 0.01399 0.00052 -0.00493 0.02768 0.02279 0.03678 D5 -2.33293 -0.00002 0.09848 0.04423 0.14275 -2.19018 D6 -0.26753 -0.00016 0.09944 0.04583 0.14530 -0.12223 D7 1.84624 0.00044 0.09736 0.05246 0.14984 1.99608 D8 0.81676 0.00046 0.09634 0.07465 0.17097 0.98773 D9 2.88216 0.00032 0.09730 0.07624 0.17351 3.05568 D10 -1.28725 0.00091 0.09522 0.08288 0.17806 -1.10919 D11 -1.00451 -0.00036 0.00045 -0.02967 -0.02922 -1.03373 D12 1.02931 0.00029 0.00020 -0.02054 -0.02034 1.00897 D13 -3.11870 -0.00031 -0.00005 -0.02579 -0.02584 3.13865 D14 -3.12697 0.00015 -0.00070 -0.01752 -0.01822 3.13799 D15 -1.09316 0.00080 -0.00095 -0.00840 -0.00934 -1.10250 D16 1.04202 0.00020 -0.00120 -0.01365 -0.01484 1.02718 D17 1.12278 -0.00074 -0.00210 -0.03073 -0.03286 1.08993 D18 -3.12659 -0.00009 -0.00235 -0.02161 -0.02398 3.13262 D19 -0.99141 -0.00069 -0.00260 -0.02686 -0.02947 -1.02089 D20 -2.10985 0.00007 -0.03596 0.06736 0.03140 -2.07845 D21 1.02240 0.00002 -0.02795 0.04748 0.01954 1.04193 D22 2.07837 0.00011 -0.03648 0.06850 0.03202 2.11039 D23 -1.07257 0.00006 -0.02847 0.04862 0.02016 -1.05241 D24 0.01067 0.00058 -0.03554 0.07055 0.03499 0.04565 D25 -3.14028 0.00052 -0.02753 0.05067 0.02312 -3.11715 D26 3.13536 -0.00004 0.00805 -0.01635 -0.00830 3.12705 D27 -0.00940 0.00002 0.00698 -0.00601 0.00096 -0.00844 D28 0.00349 0.00001 -0.00032 0.00434 0.00402 0.00751 D29 -3.14127 0.00007 -0.00140 0.01468 0.01329 -3.12798 Item Value Threshold Converged? Maximum Force 0.003164 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.362346 0.001800 NO RMS Displacement 0.084234 0.001200 NO Predicted change in Energy=-3.369375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058978 1.183397 -2.685000 2 6 0 -3.352795 -0.055488 -2.349698 3 1 0 -3.752477 1.990428 -2.543018 4 1 0 -2.112761 1.443925 -3.123447 5 1 0 -4.310891 -0.278351 -1.911806 6 6 0 -2.412995 -1.224862 -2.489522 7 1 0 -2.885075 -2.011217 -3.069652 8 1 0 -1.515705 -0.918160 -3.016328 9 6 0 -2.025562 -1.801837 -1.100756 10 1 0 -1.550472 -1.012830 -0.525447 11 1 0 -2.923229 -2.100408 -0.569651 12 6 0 -1.088538 -2.974956 -1.231472 13 6 0 -1.343985 -4.196664 -0.812666 14 1 0 -0.155114 -2.766264 -1.727267 15 1 0 -0.643159 -4.999078 -0.943979 16 1 0 -2.267632 -4.449619 -0.324845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316659 0.000000 3 H 1.073498 2.093536 0.000000 4 H 1.074913 2.093946 1.823248 0.000000 5 H 2.074083 1.076738 2.420250 3.044024 0.000000 6 C 2.501043 1.506722 3.483556 2.759424 2.198102 7 H 3.222384 2.135877 4.128304 3.540814 2.525151 8 H 2.628310 2.136235 3.699602 2.438728 3.072848 9 C 3.534034 2.524111 4.409493 3.825422 2.863834 10 H 3.429676 2.737291 4.235443 3.619588 3.175117 11 H 3.908517 2.744957 4.617008 4.443087 2.654596 12 C 4.825689 3.860127 5.785478 4.914784 4.256535 13 C 5.949109 4.852538 6.861127 6.143856 5.036251 14 H 4.994948 4.238029 6.019351 4.848442 4.847087 15 H 6.862240 5.810099 7.815240 6.958598 6.055924 16 H 6.158524 4.958426 6.971316 6.526102 4.908444 6 7 8 9 10 6 C 0.000000 7 H 1.085249 0.000000 8 H 1.084767 1.752938 0.000000 9 C 1.552957 2.158508 2.170313 0.000000 10 H 2.155573 3.041533 2.492922 1.085920 0.000000 11 H 2.170904 2.501883 3.060239 1.084907 1.751925 12 C 2.529764 2.745040 2.756554 1.507086 2.135836 13 C 3.575785 3.499304 3.954012 2.506540 3.203425 14 H 2.838130 3.134451 2.632181 2.195725 2.542818 15 H 4.445867 4.297905 4.659384 3.486828 4.109569 16 H 3.886645 3.723037 4.503407 2.769726 3.516543 11 12 13 14 15 11 H 0.000000 12 C 2.137506 0.000000 13 C 2.635784 1.316520 0.000000 14 H 3.073418 1.077332 2.072668 0.000000 15 H 3.706903 2.092387 1.073438 2.416026 0.000000 16 H 2.451230 2.094485 1.074746 3.043551 1.823224 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 -2.953915 -0.203723 -0.182292 2 6 0 -1.873080 0.443475 0.200492 3 1 0 -3.865098 0.307435 -0.428992 4 1 0 -2.976725 -1.275648 -0.259068 5 1 0 -1.887622 1.518197 0.264733 6 6 0 -0.555163 -0.210425 0.525637 7 1 0 -0.232660 0.082060 1.519723 8 1 0 -0.664983 -1.289589 0.517492 9 6 0 0.542777 0.205299 -0.490915 10 1 0 0.217495 -0.092527 -1.483243 11 1 0 0.646777 1.285209 -0.489864 12 6 0 1.865910 -0.441277 -0.170652 13 6 0 2.973108 0.207895 0.122458 14 1 0 1.864849 -1.518606 -0.172348 15 1 0 3.886438 -0.305578 0.355784 16 1 0 3.013713 1.281583 0.147420 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0952010 1.3603650 1.3420436 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0787596213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692463278 A.U. after 12 cycles Convg = 0.4475D-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 -0.000737806 0.000013402 -0.000509979 2 6 0.000920845 0.002224986 0.001040626 3 1 -0.000238199 -0.000251640 -0.000076336 4 1 0.000046089 -0.000294529 0.000401368 5 1 -0.000241805 0.000015793 -0.000376437 6 6 -0.000244484 -0.001129617 -0.000165918 7 1 0.000137327 -0.000530409 -0.000038043 8 1 0.000010190 -0.000115627 0.000053231 9 6 -0.000336623 0.000667787 0.000290598 10 1 -0.000005932 0.000089798 -0.000129424 11 1 0.000074752 -0.000043718 -0.000075651 12 6 0.000418285 -0.001246219 -0.000812219 13 6 -0.000353031 -0.000001366 -0.000710352 14 1 0.000223556 -0.000051216 0.000759828 15 1 0.000196791 0.000190842 0.000037772 16 1 0.000130045 0.000461733 0.000310936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224986 RMS 0.000552940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001526552 RMS 0.000359329 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 6 7 DE= -2.52D-04 DEPred=-3.37D-04 R= 7.47D-01 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.0182D+00 1.2246D+00 Trust test= 7.47D-01 RLast= 4.08D-01 DXMaxT set to 1.22D+00 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00178 0.00243 0.00295 0.01414 0.01610 Eigenvalues --- 0.02684 0.02708 0.02863 0.03064 0.04065 Eigenvalues --- 0.04355 0.05351 0.05477 0.09009 0.09201 Eigenvalues --- 0.12674 0.12723 0.15372 0.15990 0.16000 Eigenvalues --- 0.16006 0.16038 0.16765 0.21184 0.21781 Eigenvalues --- 0.22404 0.24017 0.28588 0.28916 0.33854 Eigenvalues --- 0.37010 0.37165 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37255 0.37348 0.37521 Eigenvalues --- 0.53953 0.62591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.24915770D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88276 0.11724 Iteration 1 RMS(Cart)= 0.02235227 RMS(Int)= 0.00025568 Iteration 2 RMS(Cart)= 0.00033921 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48813 -0.00066 0.00036 -0.00085 -0.00049 2.48764 R2 2.02862 -0.00005 0.00004 -0.00016 -0.00013 2.02849 R3 2.03129 -0.00019 0.00024 -0.00071 -0.00047 2.03082 R4 2.03474 0.00006 -0.00008 0.00049 0.00041 2.03515 R5 2.84729 0.00153 0.00116 0.00054 0.00170 2.84899 R6 2.05082 0.00034 -0.00023 0.00083 0.00060 2.05142 R7 2.04991 -0.00005 0.00002 0.00001 0.00003 2.04994 R8 2.93466 -0.00023 0.00001 -0.00138 -0.00138 2.93329 R9 2.05209 -0.00001 0.00001 -0.00026 -0.00026 2.05184 R10 2.05018 -0.00009 -0.00006 -0.00009 -0.00014 2.05003 R11 2.84798 0.00092 0.00000 0.00143 0.00143 2.84941 R12 2.48786 -0.00071 0.00030 -0.00062 -0.00032 2.48754 R13 2.03586 -0.00017 0.00009 -0.00046 -0.00037 2.03549 R14 2.02850 -0.00002 0.00002 -0.00007 -0.00005 2.02845 R15 2.03098 -0.00008 0.00011 -0.00035 -0.00024 2.03073 A1 2.12884 -0.00018 0.00036 -0.00147 -0.00111 2.12773 A2 2.12747 -0.00023 0.00042 -0.00145 -0.00103 2.12644 A3 2.02685 0.00041 -0.00077 0.00293 0.00215 2.02901 A4 2.09080 -0.00058 -0.00038 -0.00038 -0.00082 2.08998 A5 2.17419 0.00095 -0.00029 0.00357 0.00322 2.17741 A6 2.01763 -0.00035 0.00074 -0.00261 -0.00193 2.01570 A7 1.91839 0.00020 0.00079 0.00103 0.00183 1.92022 A8 1.91939 -0.00011 0.00063 0.00036 0.00099 1.92038 A9 1.94010 0.00042 0.00050 -0.00103 -0.00053 1.93957 A10 1.88082 0.00004 -0.00096 0.00098 0.00003 1.88085 A11 1.89374 -0.00037 -0.00002 -0.00193 -0.00194 1.89180 A12 1.91025 -0.00019 -0.00102 0.00062 -0.00040 1.90985 A13 1.88912 0.00006 -0.00003 0.00075 0.00072 1.88984 A14 1.91092 -0.00011 -0.00074 0.00006 -0.00068 1.91024 A15 1.94631 -0.00008 -0.00036 -0.00146 -0.00182 1.94449 A16 1.87821 0.00004 -0.00052 0.00188 0.00136 1.87957 A17 1.91719 0.00010 0.00051 0.00114 0.00166 1.91885 A18 1.92057 -0.00001 0.00110 -0.00220 -0.00110 1.91946 A19 2.18232 -0.00049 0.00032 -0.00252 -0.00221 2.18010 A20 2.01288 0.00045 -0.00025 0.00165 0.00139 2.01427 A21 2.08780 0.00005 -0.00006 0.00106 0.00098 2.08878 A22 2.12714 -0.00006 0.00034 -0.00054 -0.00023 2.12692 A23 2.12887 -0.00034 0.00035 -0.00205 -0.00173 2.12714 A24 2.02715 0.00040 -0.00068 0.00266 0.00195 2.02910 D1 -0.00869 0.00006 0.00131 0.00681 0.00813 -0.00057 D2 -3.11255 -0.00041 -0.00213 -0.01243 -0.01457 -3.12712 D3 3.14064 -0.00005 0.00077 0.00567 0.00645 -3.13610 D4 0.03678 -0.00053 -0.00267 -0.01357 -0.01625 0.02053 D5 -2.19018 0.00013 -0.01674 0.02360 0.00686 -2.18332 D6 -0.12223 0.00023 -0.01703 0.02565 0.00861 -0.11362 D7 1.99608 0.00019 -0.01757 0.02600 0.00842 2.00451 D8 0.98773 -0.00032 -0.02004 0.00505 -0.01499 0.97273 D9 3.05568 -0.00022 -0.02034 0.00710 -0.01324 3.04244 D10 -1.10919 -0.00026 -0.02088 0.00744 -0.01343 -1.12262 D11 -1.03373 0.00012 0.00343 -0.00389 -0.00046 -1.03419 D12 1.00897 0.00014 0.00238 -0.00118 0.00120 1.01017 D13 3.13865 0.00001 0.00303 -0.00489 -0.00186 3.13678 D14 3.13799 -0.00014 0.00214 -0.00327 -0.00113 3.13686 D15 -1.10250 -0.00012 0.00109 -0.00056 0.00053 -1.10197 D16 1.02718 -0.00025 0.00174 -0.00427 -0.00253 1.02465 D17 1.08993 0.00013 0.00385 -0.00369 0.00016 1.09009 D18 3.13262 0.00015 0.00281 -0.00099 0.00182 3.13444 D19 -1.02089 0.00002 0.00346 -0.00470 -0.00124 -1.02213 D20 -2.07845 0.00013 -0.00368 0.04645 0.04277 -2.03568 D21 1.04193 0.00038 -0.00229 0.05726 0.05497 1.09690 D22 2.11039 0.00005 -0.00375 0.04570 0.04194 2.15233 D23 -1.05241 0.00029 -0.00236 0.05650 0.05414 -0.99827 D24 0.04565 -0.00006 -0.00410 0.04403 0.03993 0.08559 D25 -3.11715 0.00019 -0.00271 0.05484 0.05213 -3.06502 D26 3.12705 0.00026 0.00097 0.00824 0.00921 3.13627 D27 -0.00844 -0.00024 -0.00011 -0.00536 -0.00547 -0.01391 D28 0.00751 0.00000 -0.00047 -0.00300 -0.00347 0.00404 D29 -3.12798 -0.00050 -0.00156 -0.01660 -0.01816 3.13705 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.085894 0.001800 NO RMS Displacement 0.022358 0.001200 NO Predicted change in Energy=-5.555249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065202 1.180208 -2.693547 2 6 0 -3.350205 -0.055396 -2.340037 3 1 0 -3.764249 1.983927 -2.560802 4 1 0 -2.121062 1.439649 -3.136483 5 1 0 -4.309073 -0.278627 -1.903486 6 6 0 -2.412490 -1.227534 -2.480425 7 1 0 -2.889810 -2.019257 -3.049452 8 1 0 -1.519191 -0.926482 -3.017209 9 6 0 -2.013763 -1.794585 -1.091583 10 1 0 -1.532276 -1.002712 -0.525865 11 1 0 -2.907363 -2.089070 -0.551569 12 6 0 -1.080953 -2.971743 -1.224805 13 6 0 -1.356191 -4.198838 -0.835881 14 1 0 -0.130273 -2.758433 -1.684068 15 1 0 -0.655752 -5.002845 -0.959041 16 1 0 -2.291515 -4.450246 -0.370298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316401 0.000000 3 H 1.073431 2.092608 0.000000 4 H 1.074664 2.092911 1.824201 0.000000 5 H 2.073550 1.076957 2.418274 3.043049 0.000000 6 C 2.503731 1.507622 3.485282 2.762102 2.197797 7 H 3.223973 2.138220 4.126609 3.544373 2.521376 8 H 2.633068 2.137748 3.703927 2.444392 3.073034 9 C 3.538531 2.523785 4.415875 3.827975 2.868059 10 H 3.437127 2.737424 4.247668 3.623137 3.183197 11 H 3.911669 2.744186 4.621750 4.444312 2.658980 12 C 4.830439 3.859835 5.791687 4.919017 4.258432 13 C 5.941866 4.838046 6.855705 6.137617 5.022684 14 H 5.014553 4.254958 6.038578 4.867920 4.864150 15 H 6.858870 5.800387 7.813026 6.956589 6.046237 16 H 6.139877 4.931066 6.954556 6.509355 4.880945 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084782 1.753224 0.000000 9 C 1.552228 2.156661 2.169386 0.000000 10 H 2.155372 3.040518 2.492544 1.085784 0.000000 11 H 2.169707 2.498920 3.059087 1.084831 1.752626 12 C 2.528209 2.740170 2.754607 1.507841 2.137590 13 C 3.556536 3.464457 3.936124 2.505638 3.215950 14 H 2.861181 3.166338 2.657518 2.197175 2.527766 15 H 4.433252 4.273480 4.647399 3.486359 4.117888 16 H 3.853978 3.666815 4.474320 2.765852 3.533572 11 12 13 14 15 11 H 0.000000 12 C 2.137319 0.000000 13 C 2.634026 1.316351 0.000000 14 H 3.072919 1.077134 2.072936 0.000000 15 H 3.704845 2.092081 1.073411 2.416439 0.000000 16 H 2.446892 2.093230 1.074618 3.042892 1.824200 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 -2.956187 -0.210000 -0.161293 2 6 0 -1.869383 0.449661 0.180199 3 1 0 -3.870400 0.293644 -0.411913 4 1 0 -2.979106 -1.283743 -0.199412 5 1 0 -1.885507 1.526023 0.212177 6 6 0 -0.548876 -0.190047 0.526550 7 1 0 -0.219230 0.144443 1.505274 8 1 0 -0.657226 -1.268735 0.564592 9 6 0 0.542954 0.182844 -0.511849 10 1 0 0.213636 -0.156769 -1.489162 11 1 0 0.646521 1.261840 -0.555430 12 6 0 1.868361 -0.448407 -0.167753 13 6 0 2.962843 0.216354 0.137175 14 1 0 1.882743 -1.525428 -0.173695 15 1 0 3.880932 -0.284276 0.379441 16 1 0 2.989358 1.290569 0.149956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0118693 1.3627121 1.3449010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1173745196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692520445 A.U. after 10 cycles Convg = 0.6709D-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 -0.000303813 -0.000111628 -0.000000997 2 6 -0.000311394 0.000866432 -0.000867631 3 1 -0.000035468 -0.000082724 0.000070885 4 1 0.000084157 -0.000062599 0.000161769 5 1 0.000088143 0.000172726 0.000170467 6 6 0.000004465 -0.000342571 0.000301957 7 1 -0.000008322 0.000008904 -0.000029926 8 1 -0.000050044 -0.000029091 -0.000008511 9 6 -0.000100654 -0.000056917 0.000026207 10 1 0.000009104 -0.000094843 -0.000015865 11 1 0.000009071 0.000033388 -0.000044163 12 6 0.000690275 -0.000415857 0.000547653 13 6 0.000182058 0.000209946 0.000122840 14 1 -0.000083987 -0.000189431 -0.000056071 15 1 -0.000070526 0.000001227 -0.000263740 16 1 -0.000103063 0.000093037 -0.000114873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867631 RMS 0.000260467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000862340 RMS 0.000222665 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 6 7 8 DE= -5.72D-05 DEPred=-5.56D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.0596D+00 3.7647D-01 Trust test= 1.03D+00 RLast= 1.25D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00183 0.00198 0.00251 0.01501 0.01846 Eigenvalues --- 0.02638 0.02821 0.02925 0.03439 0.04077 Eigenvalues --- 0.04369 0.05359 0.05523 0.09022 0.09212 Eigenvalues --- 0.12658 0.12896 0.15068 0.15993 0.16002 Eigenvalues --- 0.16006 0.16044 0.16761 0.21093 0.21777 Eigenvalues --- 0.22057 0.24159 0.28384 0.29065 0.33393 Eigenvalues --- 0.36988 0.37202 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37246 0.37251 0.37343 0.37429 Eigenvalues --- 0.53938 0.60208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.77205021D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05104 -0.02238 -0.02866 Iteration 1 RMS(Cart)= 0.01904957 RMS(Int)= 0.00017073 Iteration 2 RMS(Cart)= 0.00027956 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48764 -0.00036 -0.00011 -0.00034 -0.00046 2.48718 R2 2.02849 -0.00003 -0.00002 -0.00014 -0.00015 2.02834 R3 2.03082 -0.00001 -0.00008 -0.00011 -0.00020 2.03062 R4 2.03515 -0.00005 0.00004 0.00007 0.00011 2.03527 R5 2.84899 0.00086 -0.00020 0.00286 0.00266 2.85165 R6 2.05142 0.00001 0.00009 0.00008 0.00017 2.05159 R7 2.04994 -0.00005 0.00000 -0.00014 -0.00015 2.04980 R8 2.93329 0.00047 -0.00007 0.00090 0.00083 2.93411 R9 2.05184 -0.00007 -0.00001 -0.00039 -0.00040 2.05143 R10 2.05003 -0.00004 0.00001 -0.00020 -0.00019 2.04984 R11 2.84941 0.00059 0.00007 0.00228 0.00235 2.85176 R12 2.48754 -0.00036 -0.00009 -0.00019 -0.00028 2.48726 R13 2.03549 -0.00009 -0.00004 -0.00034 -0.00039 2.03510 R14 2.02845 -0.00002 -0.00001 -0.00008 -0.00008 2.02837 R15 2.03073 0.00002 -0.00004 -0.00002 -0.00006 2.03068 A1 2.12773 -0.00008 -0.00014 -0.00085 -0.00100 2.12672 A2 2.12644 -0.00006 -0.00015 -0.00056 -0.00072 2.12571 A3 2.02901 0.00013 0.00030 0.00145 0.00174 2.03075 A4 2.08998 -0.00028 0.00005 -0.00131 -0.00127 2.08871 A5 2.17741 0.00030 0.00024 0.00185 0.00207 2.17948 A6 2.01570 -0.00002 -0.00028 -0.00061 -0.00090 2.01480 A7 1.92022 -0.00025 -0.00010 -0.00033 -0.00043 1.91979 A8 1.92038 -0.00027 -0.00010 -0.00038 -0.00048 1.91989 A9 1.93957 0.00084 -0.00015 0.00314 0.00299 1.94256 A10 1.88085 0.00009 0.00023 -0.00081 -0.00057 1.88028 A11 1.89180 -0.00020 -0.00009 -0.00078 -0.00088 1.89092 A12 1.90985 -0.00023 0.00023 -0.00097 -0.00075 1.90911 A13 1.88984 0.00005 0.00004 0.00101 0.00106 1.89090 A14 1.91024 -0.00016 0.00015 -0.00133 -0.00119 1.90905 A15 1.94449 0.00021 -0.00001 -0.00019 -0.00020 1.94429 A16 1.87957 0.00003 0.00020 0.00044 0.00064 1.88022 A17 1.91885 -0.00013 -0.00004 0.00018 0.00014 1.91899 A18 1.91946 -0.00001 -0.00032 -0.00008 -0.00040 1.91906 A19 2.18010 -0.00020 -0.00019 -0.00181 -0.00202 2.17808 A20 2.01427 0.00025 0.00013 0.00165 0.00176 2.01603 A21 2.08878 -0.00006 0.00006 0.00007 0.00011 2.08889 A22 2.12692 0.00000 -0.00009 -0.00001 -0.00012 2.12680 A23 2.12714 -0.00013 -0.00017 -0.00124 -0.00142 2.12572 A24 2.02910 0.00013 0.00027 0.00131 0.00157 2.03067 D1 -0.00057 -0.00003 0.00009 -0.00223 -0.00214 -0.00270 D2 -3.12712 0.00009 -0.00022 0.00466 0.00444 -3.12269 D3 -3.13610 -0.00021 0.00014 -0.01013 -0.00999 3.13709 D4 0.02053 -0.00008 -0.00018 -0.00324 -0.00342 0.01711 D5 -2.18332 0.00004 0.00444 -0.00996 -0.00552 -2.18884 D6 -0.11362 -0.00016 0.00460 -0.01138 -0.00678 -0.12040 D7 2.00451 -0.00008 0.00472 -0.01079 -0.00606 1.99844 D8 0.97273 0.00016 0.00413 -0.00333 0.00081 0.97354 D9 3.04244 -0.00004 0.00430 -0.00475 -0.00045 3.04199 D10 -1.12262 0.00004 0.00442 -0.00415 0.00027 -1.12236 D11 -1.03419 0.00003 -0.00086 0.00600 0.00513 -1.02905 D12 1.01017 0.00001 -0.00052 0.00636 0.00584 1.01601 D13 3.13678 0.00003 -0.00084 0.00523 0.00439 3.14118 D14 3.13686 -0.00005 -0.00058 0.00497 0.00439 3.14125 D15 -1.10197 -0.00007 -0.00024 0.00533 0.00509 -1.09687 D16 1.02465 -0.00005 -0.00055 0.00420 0.00364 1.02829 D17 1.09009 0.00008 -0.00093 0.00692 0.00598 1.09607 D18 3.13444 0.00006 -0.00059 0.00728 0.00669 3.14113 D19 -1.02213 0.00008 -0.00091 0.00615 0.00524 -1.01688 D20 -2.03568 0.00021 0.00308 0.03998 0.04306 -1.99262 D21 1.09690 0.00001 0.00337 0.02798 0.03134 1.12825 D22 2.15233 0.00010 0.00306 0.03872 0.04178 2.19411 D23 -0.99827 -0.00010 0.00334 0.02672 0.03006 -0.96821 D24 0.08559 0.00015 0.00304 0.03811 0.04115 0.12674 D25 -3.06502 -0.00005 0.00332 0.02611 0.02943 -3.03559 D26 3.13627 -0.00033 0.00023 -0.01379 -0.01355 3.12271 D27 -0.01391 0.00001 -0.00025 -0.00603 -0.00628 -0.02019 D28 0.00404 -0.00013 -0.00006 -0.00132 -0.00139 0.00266 D29 3.13705 0.00021 -0.00055 0.00644 0.00589 -3.14025 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.079270 0.001800 NO RMS Displacement 0.019095 0.001200 NO Predicted change in Energy=-1.839905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067241 1.175924 -2.702982 2 6 0 -3.351845 -0.056891 -2.340428 3 1 0 -3.765156 1.980627 -2.570886 4 1 0 -2.122354 1.431912 -3.146082 5 1 0 -4.308228 -0.274512 -1.895524 6 6 0 -2.415744 -1.233071 -2.472674 7 1 0 -2.897652 -2.030208 -3.030328 8 1 0 -1.525666 -0.939311 -3.018613 9 6 0 -2.007187 -1.787989 -1.081302 10 1 0 -1.525001 -0.990997 -0.523836 11 1 0 -2.897350 -2.081308 -0.535214 12 6 0 -1.071404 -2.964781 -1.210965 13 6 0 -1.360784 -4.197601 -0.852077 14 1 0 -0.112115 -2.748353 -1.649941 15 1 0 -0.663916 -5.003673 -0.981453 16 1 0 -2.307724 -4.451752 -0.412246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316160 0.000000 3 H 1.073351 2.091749 0.000000 4 H 1.074559 2.092190 1.825031 0.000000 5 H 2.072631 1.077018 2.415924 3.042009 0.000000 6 C 2.506142 1.509031 3.486892 2.764361 2.198507 7 H 3.227258 2.139213 4.129219 3.549755 2.521899 8 H 2.636341 2.138581 3.706995 2.448465 3.073425 9 C 3.540952 2.527885 4.417214 3.826792 2.871996 10 H 3.438420 2.740424 4.247265 3.619875 3.184530 11 H 3.916330 2.750205 4.625620 4.445218 2.665621 12 C 4.832692 3.864185 5.793336 4.917325 4.264176 13 C 5.934021 4.829595 6.848781 6.126488 5.016656 14 H 5.024104 4.268090 6.046165 4.873820 4.877250 15 H 6.850332 5.791582 7.805410 6.944740 6.039992 16 H 6.123322 4.911505 6.939692 6.490433 4.863277 6 7 8 9 10 6 C 0.000000 7 H 1.085652 0.000000 8 H 1.084705 1.752866 0.000000 9 C 1.552665 2.156456 2.169169 0.000000 10 H 2.156384 3.040828 2.495313 1.085572 0.000000 11 H 2.169147 2.495637 3.058258 1.084729 1.752783 12 C 2.529423 2.742023 2.752540 1.509086 2.138625 13 C 3.539451 3.435744 3.916314 2.505316 3.227540 14 H 2.877443 3.190677 2.672831 2.199307 2.520448 15 H 4.417022 4.246052 4.627275 3.486398 4.129461 16 H 3.823210 3.614726 4.443198 2.762895 3.549920 11 12 13 14 15 11 H 0.000000 12 C 2.138046 0.000000 13 C 2.634413 1.316201 0.000000 14 H 3.073288 1.076930 2.072699 0.000000 15 H 3.705074 2.091842 1.073366 2.416160 0.000000 16 H 2.445768 2.092252 1.074588 3.042064 1.825025 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 -2.956018 0.219434 0.144143 2 6 0 -1.869466 -0.455088 -0.166825 3 1 0 -3.871343 -0.273138 0.411791 4 1 0 -2.974465 1.293834 0.145434 5 1 0 -1.888089 -1.531856 -0.153028 6 6 0 -0.542815 0.165687 -0.529881 7 1 0 -0.207273 -0.211154 -1.491153 8 1 0 -0.647762 1.241917 -0.615314 9 6 0 0.542930 -0.163677 0.530046 10 1 0 0.207556 0.213455 1.491172 11 1 0 0.647510 -1.239944 0.615774 12 6 0 1.870836 0.455626 0.168835 13 6 0 2.954441 -0.221630 -0.146613 14 1 0 1.893495 1.532284 0.160398 15 1 0 3.871456 0.268599 -0.412836 16 1 0 2.969470 -1.296106 -0.150471 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8738481 1.3645490 1.3475378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1058378359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692532786 A.U. after 12 cycles Convg = 0.6736D-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 0.000189293 -0.000142614 0.000368543 2 6 -0.000110555 -0.000128552 0.000174095 3 1 -0.000013307 0.000012213 -0.000132274 4 1 -0.000039156 0.000058736 -0.000225614 5 1 -0.000038112 0.000038604 -0.000150943 6 6 0.000073072 0.000048051 -0.000132201 7 1 0.000030696 0.000090967 0.000016656 8 1 -0.000011487 0.000039358 -0.000087155 9 6 0.000122768 -0.000090369 0.000314358 10 1 -0.000075688 0.000008214 0.000011581 11 1 -0.000008234 0.000006460 0.000049055 12 6 -0.000150382 0.000004239 -0.000278054 13 6 0.000015036 0.000141117 -0.000155313 14 1 0.000016547 0.000002916 0.000042041 15 1 0.000000601 -0.000014623 0.000113892 16 1 -0.000001091 -0.000074718 0.000071332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368543 RMS 0.000120330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262870 RMS 0.000080768 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.23D-05 DEPred=-1.84D-05 R= 6.71D-01 SS= 1.41D+00 RLast= 9.41D-02 DXNew= 2.0596D+00 2.8227D-01 Trust test= 6.71D-01 RLast= 9.41D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00174 0.00203 0.00251 0.01505 0.01873 Eigenvalues --- 0.02696 0.02819 0.03177 0.03703 0.04059 Eigenvalues --- 0.04359 0.05350 0.05500 0.09040 0.09225 Eigenvalues --- 0.12664 0.12884 0.15241 0.16000 0.16002 Eigenvalues --- 0.16016 0.16047 0.16733 0.20867 0.21863 Eigenvalues --- 0.22513 0.24272 0.28475 0.29262 0.33255 Eigenvalues --- 0.37007 0.37205 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37244 0.37262 0.37375 0.37474 Eigenvalues --- 0.53923 0.59234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.33374320D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75483 0.27141 -0.02874 0.00250 Iteration 1 RMS(Cart)= 0.00285443 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48718 -0.00004 0.00011 -0.00016 -0.00005 2.48713 R2 2.02834 0.00000 0.00003 -0.00002 0.00001 2.02835 R3 2.03062 0.00007 0.00004 0.00015 0.00019 2.03081 R4 2.03527 -0.00004 -0.00002 -0.00007 -0.00009 2.03518 R5 2.85165 -0.00012 -0.00058 0.00028 -0.00031 2.85135 R6 2.05159 -0.00009 -0.00003 -0.00015 -0.00018 2.05140 R7 2.04980 0.00005 0.00004 0.00005 0.00009 2.04988 R8 2.93411 0.00014 -0.00024 0.00072 0.00048 2.93459 R9 2.05143 -0.00002 0.00009 -0.00010 -0.00001 2.05142 R10 2.04984 0.00003 0.00004 0.00003 0.00008 2.04992 R11 2.85176 -0.00010 -0.00054 0.00030 -0.00024 2.85152 R12 2.48726 -0.00004 0.00007 -0.00012 -0.00005 2.48721 R13 2.03510 0.00000 0.00009 -0.00007 0.00002 2.03512 R14 2.02837 0.00000 0.00002 -0.00002 0.00000 2.02837 R15 2.03068 0.00005 0.00001 0.00012 0.00013 2.03081 A1 2.12672 0.00001 0.00022 -0.00009 0.00012 2.12685 A2 2.12571 0.00008 0.00016 0.00029 0.00044 2.12615 A3 2.03075 -0.00009 -0.00039 -0.00019 -0.00058 2.03017 A4 2.08871 0.00005 0.00028 -0.00012 0.00016 2.08888 A5 2.17948 -0.00023 -0.00043 -0.00042 -0.00085 2.17863 A6 2.01480 0.00018 0.00019 0.00054 0.00073 2.01553 A7 1.91979 -0.00004 0.00017 -0.00057 -0.00040 1.91939 A8 1.91989 -0.00007 0.00016 -0.00063 -0.00047 1.91943 A9 1.94256 0.00007 -0.00074 0.00124 0.00050 1.94307 A10 1.88028 -0.00001 0.00012 -0.00044 -0.00032 1.87995 A11 1.89092 0.00000 0.00016 0.00008 0.00025 1.89117 A12 1.90911 0.00005 0.00015 0.00028 0.00043 1.90954 A13 1.89090 0.00004 -0.00024 0.00026 0.00002 1.89092 A14 1.90905 0.00011 0.00026 0.00007 0.00032 1.90938 A15 1.94429 -0.00026 -0.00001 -0.00074 -0.00075 1.94354 A16 1.88022 -0.00006 -0.00013 -0.00020 -0.00033 1.87989 A17 1.91899 0.00012 0.00002 0.00041 0.00043 1.91942 A18 1.91906 0.00006 0.00009 0.00021 0.00031 1.91936 A19 2.17808 0.00001 0.00044 -0.00027 0.00018 2.17826 A20 2.01603 0.00000 -0.00040 0.00036 -0.00003 2.01600 A21 2.08889 -0.00001 0.00000 -0.00010 -0.00010 2.08879 A22 2.12680 0.00002 0.00003 0.00011 0.00014 2.12693 A23 2.12572 0.00007 0.00031 0.00010 0.00041 2.12613 A24 2.03067 -0.00009 -0.00035 -0.00021 -0.00055 2.03012 D1 -0.00270 -0.00007 0.00076 -0.00218 -0.00141 -0.00412 D2 -3.12269 -0.00015 -0.00152 -0.00231 -0.00382 -3.12651 D3 3.13709 0.00022 0.00264 0.00317 0.00581 -3.14029 D4 0.01711 0.00014 0.00036 0.00304 0.00340 0.02051 D5 -2.18884 0.00007 0.00118 0.00103 0.00221 -2.18663 D6 -0.12040 -0.00001 0.00153 -0.00024 0.00128 -0.11912 D7 1.99844 0.00006 0.00133 0.00051 0.00184 2.00029 D8 0.97354 0.00000 -0.00102 0.00092 -0.00010 0.97344 D9 3.04199 -0.00008 -0.00067 -0.00036 -0.00103 3.04095 D10 -1.12236 -0.00002 -0.00086 0.00039 -0.00047 -1.12283 D11 -1.02905 0.00000 -0.00120 0.00193 0.00073 -1.02832 D12 1.01601 0.00001 -0.00135 0.00188 0.00053 1.01654 D13 3.14118 -0.00001 -0.00106 0.00171 0.00064 -3.14136 D14 3.14125 0.00001 -0.00106 0.00181 0.00075 -3.14119 D15 -1.09687 0.00002 -0.00121 0.00177 0.00055 -1.09632 D16 1.02829 0.00000 -0.00092 0.00159 0.00067 1.02896 D17 1.09607 0.00000 -0.00138 0.00214 0.00076 1.09683 D18 3.14113 0.00000 -0.00153 0.00209 0.00056 -3.14149 D19 -1.01688 -0.00001 -0.00124 0.00192 0.00068 -1.01621 D20 -1.99262 -0.00006 -0.00951 0.00296 -0.00655 -1.99917 D21 1.12825 0.00000 -0.00629 0.00258 -0.00371 1.12454 D22 2.19411 -0.00002 -0.00922 0.00284 -0.00638 2.18773 D23 -0.96821 0.00004 -0.00600 0.00246 -0.00354 -0.97175 D24 0.12674 -0.00006 -0.00913 0.00270 -0.00643 0.12030 D25 -3.03559 0.00001 -0.00591 0.00232 -0.00359 -3.03917 D26 3.12271 0.00012 0.00359 -0.00009 0.00349 3.12621 D27 -0.02019 -0.00001 0.00139 -0.00028 0.00111 -0.01908 D28 0.00266 0.00005 0.00024 0.00030 0.00054 0.00319 D29 -3.14025 -0.00008 -0.00195 0.00011 -0.00185 3.14109 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.008745 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-2.617590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065829 1.176811 -2.701938 2 6 0 -3.351647 -0.055666 -2.339291 3 1 0 -3.764134 1.981698 -2.573020 4 1 0 -2.121959 1.431727 -3.148055 5 1 0 -4.308969 -0.272847 -1.896311 6 6 0 -2.415972 -1.231915 -2.472083 7 1 0 -2.897738 -2.027615 -3.031718 8 1 0 -1.525541 -0.937416 -3.017141 9 6 0 -2.008744 -1.789577 -1.081136 10 1 0 -1.527379 -0.993588 -0.521542 11 1 0 -2.899281 -2.084130 -0.536245 12 6 0 -1.072732 -2.965756 -1.213218 13 6 0 -1.359331 -4.198293 -0.851244 14 1 0 -0.114558 -2.748689 -1.654335 15 1 0 -0.661208 -5.003430 -0.979657 16 1 0 -2.304347 -4.453298 -0.407618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316132 0.000000 3 H 1.073356 2.091800 0.000000 4 H 1.074660 2.092503 1.824794 0.000000 5 H 2.072665 1.076970 2.416145 3.042277 0.000000 6 C 2.505415 1.508868 3.486408 2.763760 2.198809 7 H 3.225733 2.138708 4.127425 3.547170 2.521891 8 H 2.634728 2.138136 3.705370 2.446567 3.073334 9 C 3.541735 2.528397 4.419234 3.829070 2.873328 10 H 3.439707 2.740778 4.250172 3.624121 3.185388 11 H 3.918124 2.751413 4.628972 4.448262 2.667910 12 C 4.832141 3.863951 5.793964 4.917554 4.265162 13 C 5.935398 4.831663 6.851269 6.128138 5.020125 14 H 5.021655 4.266179 6.044828 4.872036 4.876620 15 H 6.851557 5.793741 7.807623 6.946006 6.043577 16 H 6.127143 4.916032 6.944719 6.494366 4.869382 6 7 8 9 10 6 C 0.000000 7 H 1.085554 0.000000 8 H 1.084751 1.752618 0.000000 9 C 1.552918 2.156790 2.169742 0.000000 10 H 2.156619 3.041065 2.496232 1.085567 0.000000 11 H 2.169638 2.496114 3.058915 1.084769 1.752601 12 C 2.528882 2.741842 2.751971 1.508960 2.138824 13 C 3.541611 3.439914 3.918170 2.505294 3.226000 14 H 2.875034 3.187981 2.669986 2.199180 2.521837 15 H 4.419373 4.250706 4.629350 3.486402 4.127826 16 H 3.827765 3.622424 4.447199 2.763407 3.547711 11 12 13 14 15 11 H 0.000000 12 C 2.138186 0.000000 13 C 2.634456 1.316173 0.000000 14 H 3.073507 1.076940 2.072623 0.000000 15 H 3.705118 2.091893 1.073365 2.416169 0.000000 16 H 2.446110 2.092522 1.074656 3.042231 1.824769 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 2.956045 0.219237 -0.146354 2 6 0 1.870037 -0.454372 0.168358 3 1 0 3.872681 -0.273984 -0.408276 4 1 0 2.975080 1.293721 -0.150428 5 1 0 1.889849 -1.531143 0.162411 6 6 0 0.543687 0.168499 0.528230 7 1 0 0.209740 -0.201550 1.492580 8 1 0 0.649012 1.245293 0.606378 9 6 0 -0.543666 -0.168330 -0.528068 10 1 0 -0.209306 0.201446 -1.492394 11 1 0 -0.648944 -1.245161 -0.606020 12 6 0 -1.870310 0.454561 -0.168927 13 6 0 -2.955863 -0.219474 0.146607 14 1 0 -1.891140 1.531291 -0.164762 15 1 0 -3.872814 0.273324 0.408262 16 1 0 -2.973744 -1.293962 0.153172 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8958886 1.3640559 1.3468942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0965632547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692535096 A.U. after 13 cycles Convg = 0.3590D-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 -0.000050730 -0.000057217 -0.000161739 2 6 -0.000037874 -0.000042735 0.000070680 3 1 0.000025531 0.000032775 0.000041963 4 1 0.000016146 0.000024962 0.000061485 5 1 0.000009568 0.000039697 -0.000006395 6 6 0.000028923 0.000038326 -0.000014492 7 1 0.000009151 -0.000014817 0.000022937 8 1 0.000011506 0.000003047 0.000003137 9 6 0.000013155 -0.000038847 0.000000872 10 1 -0.000001817 -0.000008032 -0.000014948 11 1 0.000004779 -0.000009823 -0.000007814 12 6 -0.000023715 0.000009642 0.000020422 13 6 0.000012823 0.000054159 0.000008421 14 1 -0.000013427 -0.000002123 -0.000011603 15 1 -0.000008976 -0.000015694 -0.000009343 16 1 0.000004957 -0.000013321 -0.000003581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161739 RMS 0.000035638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061484 RMS 0.000021114 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.31D-06 DEPred=-2.62D-06 R= 8.82D-01 SS= 1.41D+00 RLast= 1.62D-02 DXNew= 2.0596D+00 4.8671D-02 Trust test= 8.82D-01 RLast= 1.62D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00181 0.00212 0.00253 0.01514 0.01828 Eigenvalues --- 0.02700 0.02824 0.03311 0.04056 0.04355 Eigenvalues --- 0.04783 0.05349 0.05476 0.09040 0.09371 Eigenvalues --- 0.12658 0.12816 0.15105 0.15951 0.15999 Eigenvalues --- 0.16004 0.16044 0.16619 0.20195 0.21424 Eigenvalues --- 0.22037 0.24328 0.28430 0.29263 0.33004 Eigenvalues --- 0.37017 0.37159 0.37211 0.37230 0.37230 Eigenvalues --- 0.37232 0.37247 0.37260 0.37332 0.37503 Eigenvalues --- 0.53976 0.59338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.70554651D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77501 0.16453 0.05032 0.00497 0.00516 Iteration 1 RMS(Cart)= 0.00104039 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48713 0.00001 0.00006 -0.00004 0.00002 2.48715 R2 2.02835 0.00001 0.00001 0.00002 0.00003 2.02838 R3 2.03081 -0.00001 -0.00002 0.00002 0.00000 2.03082 R4 2.03518 -0.00002 0.00001 -0.00005 -0.00005 2.03513 R5 2.85135 0.00002 -0.00006 0.00007 0.00001 2.85136 R6 2.05140 -0.00001 0.00002 -0.00004 -0.00002 2.05138 R7 2.04988 0.00001 -0.00001 0.00004 0.00003 2.04991 R8 2.93459 -0.00001 -0.00014 0.00014 -0.00001 2.93458 R9 2.05142 -0.00001 0.00003 -0.00005 -0.00002 2.05140 R10 2.04992 -0.00001 -0.00001 0.00000 0.00000 2.04991 R11 2.85152 -0.00004 -0.00010 -0.00006 -0.00016 2.85136 R12 2.48721 -0.00003 0.00005 -0.00009 -0.00004 2.48716 R13 2.03512 -0.00001 0.00003 -0.00004 -0.00001 2.03511 R14 2.02837 0.00001 0.00001 0.00001 0.00002 2.02838 R15 2.03081 0.00000 -0.00002 0.00002 0.00001 2.03081 A1 2.12685 0.00002 0.00006 0.00005 0.00011 2.12696 A2 2.12615 0.00001 -0.00003 0.00010 0.00007 2.12623 A3 2.03017 -0.00002 -0.00003 -0.00015 -0.00018 2.02999 A4 2.08888 -0.00001 0.00003 -0.00010 -0.00007 2.08881 A5 2.17863 -0.00005 0.00002 -0.00028 -0.00026 2.17837 A6 2.01553 0.00006 -0.00006 0.00039 0.00033 2.01586 A7 1.91939 0.00000 0.00013 -0.00009 0.00004 1.91942 A8 1.91943 -0.00001 0.00015 -0.00018 -0.00003 1.91940 A9 1.94307 0.00005 -0.00027 0.00046 0.00019 1.94326 A10 1.87995 0.00001 0.00006 -0.00005 0.00002 1.87997 A11 1.89117 -0.00004 0.00002 -0.00023 -0.00022 1.89095 A12 1.90954 -0.00001 -0.00009 0.00008 -0.00001 1.90953 A13 1.89092 0.00000 -0.00008 0.00001 -0.00006 1.89086 A14 1.90938 0.00001 -0.00003 0.00014 0.00011 1.90949 A15 1.94354 -0.00002 0.00018 -0.00035 -0.00016 1.94338 A16 1.87989 0.00000 0.00000 0.00007 0.00007 1.87996 A17 1.91942 0.00001 -0.00010 0.00015 0.00005 1.91947 A18 1.91936 0.00000 0.00001 -0.00001 0.00000 1.91937 A19 2.17826 0.00001 0.00012 -0.00006 0.00006 2.17832 A20 2.01600 -0.00001 -0.00012 0.00008 -0.00005 2.01595 A21 2.08879 0.00000 0.00000 -0.00002 -0.00002 2.08877 A22 2.12693 0.00001 -0.00001 0.00005 0.00004 2.12698 A23 2.12613 0.00001 0.00003 0.00007 0.00010 2.12623 A24 2.03012 -0.00002 -0.00002 -0.00012 -0.00014 2.02997 D1 -0.00412 0.00005 0.00042 0.00095 0.00137 -0.00274 D2 -3.12651 0.00005 0.00065 0.00015 0.00080 -3.12571 D3 -3.14029 -0.00006 -0.00073 -0.00024 -0.00097 -3.14126 D4 0.02051 -0.00006 -0.00051 -0.00104 -0.00155 0.01896 D5 -2.18663 -0.00001 -0.00097 0.00168 0.00071 -2.18592 D6 -0.11912 0.00000 -0.00072 0.00145 0.00074 -0.11838 D7 2.00029 0.00001 -0.00091 0.00174 0.00083 2.00112 D8 0.97344 -0.00001 -0.00076 0.00092 0.00016 0.97360 D9 3.04095 0.00000 -0.00050 0.00069 0.00019 3.04114 D10 -1.12283 0.00001 -0.00069 0.00097 0.00028 -1.12255 D11 -1.02832 0.00000 -0.00032 -0.00007 -0.00039 -1.02871 D12 1.01654 0.00000 -0.00038 0.00010 -0.00028 1.01626 D13 -3.14136 0.00000 -0.00026 -0.00005 -0.00031 3.14152 D14 -3.14119 -0.00001 -0.00033 -0.00009 -0.00042 3.14158 D15 -1.09632 0.00000 -0.00039 0.00008 -0.00031 -1.09663 D16 1.02896 -0.00001 -0.00027 -0.00006 -0.00033 1.02863 D17 1.09683 0.00000 -0.00037 0.00006 -0.00031 1.09653 D18 -3.14149 0.00001 -0.00043 0.00023 -0.00020 3.14150 D19 -1.01621 0.00001 -0.00030 0.00008 -0.00022 -1.01643 D20 -1.99917 -0.00001 -0.00172 -0.00051 -0.00224 -2.00141 D21 1.12454 -0.00001 -0.00172 -0.00061 -0.00233 1.12221 D22 2.18773 0.00001 -0.00168 -0.00041 -0.00209 2.18564 D23 -0.97175 0.00000 -0.00167 -0.00050 -0.00218 -0.97393 D24 0.12030 0.00000 -0.00163 -0.00058 -0.00220 0.11810 D25 -3.03917 -0.00001 -0.00162 -0.00067 -0.00229 -3.04147 D26 3.12621 -0.00002 -0.00002 -0.00011 -0.00012 3.12608 D27 -0.01908 0.00000 0.00018 -0.00019 -0.00001 -0.01909 D28 0.00319 -0.00001 -0.00002 -0.00001 -0.00003 0.00317 D29 3.14109 0.00001 0.00017 -0.00008 0.00009 3.14118 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-2.205859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065989 1.176856 -2.702315 2 6 0 -3.351760 -0.055567 -2.339408 3 1 0 -3.763983 1.981962 -2.572949 4 1 0 -2.121615 1.432046 -3.147214 5 1 0 -4.309272 -0.272714 -1.896885 6 6 0 -2.415766 -1.231581 -2.472113 7 1 0 -2.897043 -2.027215 -3.032240 8 1 0 -1.525112 -0.936678 -3.016615 9 6 0 -2.009088 -1.789926 -1.081284 10 1 0 -1.527812 -0.994225 -0.521229 11 1 0 -2.899773 -2.084731 -0.536773 12 6 0 -1.073172 -2.966022 -1.213816 13 6 0 -1.358996 -4.198312 -0.850476 14 1 0 -0.115731 -2.749148 -1.656605 15 1 0 -0.660983 -5.003474 -0.979398 16 1 0 -2.303271 -4.453256 -0.405234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316143 0.000000 3 H 1.073372 2.091888 0.000000 4 H 1.074662 2.092558 1.824708 0.000000 5 H 2.072612 1.076944 2.416189 3.042264 0.000000 6 C 2.505264 1.508874 3.486361 2.763547 2.199017 7 H 3.225440 2.138733 4.127473 3.546969 2.522240 8 H 2.634409 2.138132 3.705110 2.446165 3.073465 9 C 3.542114 2.528565 4.419487 3.829077 2.873670 10 H 3.440453 2.741102 4.250612 3.624250 3.185832 11 H 3.918564 2.751597 4.629348 4.448331 2.668332 12 C 4.832223 3.863892 5.793984 4.917343 4.265306 13 C 5.935955 4.832221 6.851764 6.128419 5.020898 14 H 5.021059 4.265381 6.044239 4.871126 4.876089 15 H 6.851932 5.794108 7.807966 6.946135 6.044161 16 H 6.128334 4.917318 6.945841 6.495247 4.870933 6 7 8 9 10 6 C 0.000000 7 H 1.085542 0.000000 8 H 1.084765 1.752629 0.000000 9 C 1.552915 2.156618 2.169740 0.000000 10 H 2.156560 3.040894 2.496051 1.085555 0.000000 11 H 2.169716 2.496131 3.058976 1.084768 1.752634 12 C 2.528667 2.741264 2.751831 1.508876 2.138775 13 C 3.542311 3.440835 3.918930 2.505238 3.225380 14 H 2.873713 3.185789 2.668526 2.199069 2.522461 15 H 4.419802 4.251146 4.629882 3.486354 4.127396 16 H 3.829339 3.624831 4.448726 2.763497 3.546786 11 12 13 14 15 11 H 0.000000 12 C 2.138114 0.000000 13 C 2.634317 1.316150 0.000000 14 H 3.073494 1.076935 2.072589 0.000000 15 H 3.705018 2.091905 1.073373 2.416174 0.000000 16 H 2.446023 2.092562 1.074659 3.042243 1.824696 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 -2.956244 -0.218862 -0.146668 2 6 0 -1.870166 0.454139 0.169145 3 1 0 -3.872772 0.274772 -0.408259 4 1 0 -2.974990 -1.293335 -0.154118 5 1 0 -1.890173 1.530892 0.165703 6 6 0 -0.543927 -0.169789 0.527622 7 1 0 -0.210054 0.197733 1.492951 8 1 0 -0.649400 -1.246781 0.602972 9 6 0 0.543857 0.169610 -0.527403 10 1 0 0.209901 -0.197956 -1.492700 11 1 0 0.649235 1.246612 -0.602794 12 6 0 1.870195 -0.454160 -0.169015 13 6 0 2.956278 0.219039 0.146388 14 1 0 1.890327 -1.530899 -0.165205 15 1 0 3.873006 -0.274416 0.407620 16 1 0 2.974958 1.293513 0.153409 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9038241 1.3638998 1.3466851 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0954443901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692535289 A.U. after 13 cycles Convg = 0.3792D-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 0.000013808 0.000009463 0.000025766 2 6 -0.000016819 -0.000010794 -0.000027165 3 1 -0.000005289 0.000002246 -0.000013126 4 1 -0.000007230 -0.000002496 -0.000001053 5 1 0.000007997 0.000011494 0.000007450 6 6 -0.000003735 0.000003791 0.000008734 7 1 -0.000002796 -0.000009806 -0.000001683 8 1 -0.000000203 0.000001261 0.000009440 9 6 0.000002869 0.000003997 -0.000011609 10 1 0.000004511 -0.000002357 0.000002124 11 1 0.000003290 -0.000000889 -0.000008311 12 6 0.000000532 -0.000003562 0.000015291 13 6 0.000004622 0.000001827 0.000010842 14 1 -0.000001869 -0.000001312 -0.000003988 15 1 -0.000001213 -0.000003936 -0.000006305 16 1 0.000001525 0.000001073 -0.000006406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027165 RMS 0.000008758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022897 RMS 0.000005798 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -1.93D-07 DEPred=-2.21D-07 R= 8.75D-01 Trust test= 8.75D-01 RLast= 6.22D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00179 0.00209 0.00252 0.01518 0.01925 Eigenvalues --- 0.02699 0.02867 0.03589 0.04054 0.04353 Eigenvalues --- 0.05086 0.05319 0.05483 0.09044 0.09296 Eigenvalues --- 0.12618 0.12929 0.14686 0.15919 0.16000 Eigenvalues --- 0.16009 0.16044 0.16426 0.19540 0.21197 Eigenvalues --- 0.21987 0.24368 0.28567 0.29220 0.33126 Eigenvalues --- 0.37001 0.37139 0.37211 0.37230 0.37231 Eigenvalues --- 0.37231 0.37249 0.37262 0.37333 0.37621 Eigenvalues --- 0.53918 0.58910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.19648029D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94686 0.07252 -0.00799 -0.01745 0.00606 Iteration 1 RMS(Cart)= 0.00021285 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48715 0.00001 0.00000 0.00002 0.00001 2.48716 R2 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R3 2.03082 -0.00001 0.00000 -0.00002 -0.00002 2.03080 R4 2.03513 -0.00001 0.00000 -0.00002 -0.00002 2.03511 R5 2.85136 0.00001 0.00001 0.00002 0.00003 2.85139 R6 2.05138 0.00001 0.00000 0.00003 0.00003 2.05140 R7 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R8 2.93458 0.00000 0.00003 -0.00005 -0.00002 2.93456 R9 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R10 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R11 2.85136 0.00001 0.00002 -0.00002 0.00001 2.85137 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R15 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 A1 2.12696 0.00000 -0.00001 0.00004 0.00003 2.12700 A2 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A3 2.02999 0.00000 0.00001 -0.00003 -0.00002 2.02996 A4 2.08881 -0.00001 0.00000 -0.00005 -0.00005 2.08876 A5 2.17837 0.00000 0.00000 -0.00002 -0.00002 2.17835 A6 2.01586 0.00001 0.00000 0.00007 0.00007 2.01593 A7 1.91942 0.00000 -0.00003 0.00008 0.00005 1.91948 A8 1.91940 -0.00001 -0.00002 -0.00002 -0.00004 1.91936 A9 1.94326 0.00002 0.00004 0.00006 0.00010 1.94336 A10 1.87997 0.00001 -0.00001 0.00004 0.00003 1.88000 A11 1.89095 -0.00001 0.00002 -0.00006 -0.00005 1.89090 A12 1.90953 -0.00001 0.00000 -0.00009 -0.00009 1.90943 A13 1.89086 0.00000 0.00001 0.00003 0.00004 1.89090 A14 1.90949 -0.00001 -0.00001 -0.00004 -0.00005 1.90944 A15 1.94338 0.00001 0.00000 -0.00001 0.00000 1.94337 A16 1.87996 0.00000 -0.00001 0.00005 0.00004 1.88000 A17 1.91947 -0.00001 0.00000 0.00000 0.00000 1.91946 A18 1.91937 0.00000 0.00001 -0.00003 -0.00003 1.91934 A19 2.17832 0.00001 -0.00001 0.00003 0.00002 2.17835 A20 2.01595 0.00000 0.00001 -0.00003 -0.00002 2.01594 A21 2.08877 0.00000 -0.00001 -0.00001 -0.00001 2.08876 A22 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12623 0.00000 0.00000 0.00000 0.00000 2.12623 A24 2.02997 0.00000 0.00000 -0.00001 -0.00001 2.02996 D1 -0.00274 -0.00001 -0.00017 -0.00028 -0.00045 -0.00319 D2 -3.12571 -0.00001 0.00002 -0.00027 -0.00025 -3.12597 D3 -3.14126 0.00000 0.00001 -0.00010 -0.00009 -3.14135 D4 0.01896 0.00001 0.00021 -0.00010 0.00011 0.01907 D5 -2.18592 0.00000 -0.00010 0.00029 0.00019 -2.18574 D6 -0.11838 0.00000 -0.00014 0.00037 0.00023 -0.11815 D7 2.00112 0.00000 -0.00013 0.00028 0.00015 2.00127 D8 0.97360 0.00000 0.00009 0.00029 0.00038 0.97398 D9 3.04114 0.00000 0.00005 0.00037 0.00042 3.04156 D10 -1.12255 0.00000 0.00006 0.00028 0.00034 -1.12221 D11 -1.02871 0.00000 0.00010 -0.00005 0.00005 -1.02866 D12 1.01626 0.00000 0.00008 0.00001 0.00010 1.01636 D13 3.14152 0.00000 0.00009 -0.00006 0.00003 3.14154 D14 3.14158 0.00000 0.00009 -0.00014 -0.00004 3.14154 D15 -1.09663 0.00000 0.00008 -0.00008 0.00000 -1.09662 D16 1.02863 0.00000 0.00009 -0.00015 -0.00006 1.02856 D17 1.09653 0.00000 0.00010 -0.00010 0.00000 1.09652 D18 3.14150 0.00000 0.00009 -0.00004 0.00004 3.14154 D19 -1.01643 0.00000 0.00009 -0.00011 -0.00002 -1.01645 D20 -2.00141 0.00000 0.00022 -0.00011 0.00011 -2.00130 D21 1.12221 0.00000 0.00008 -0.00010 -0.00003 1.12218 D22 2.18564 0.00000 0.00021 -0.00015 0.00006 2.18570 D23 -0.97393 0.00000 0.00006 -0.00014 -0.00007 -0.97400 D24 0.11810 0.00000 0.00022 -0.00019 0.00003 0.11814 D25 -3.04147 0.00000 0.00007 -0.00018 -0.00010 -3.04157 D26 3.12608 -0.00001 -0.00014 -0.00008 -0.00022 3.12587 D27 -0.01909 0.00000 -0.00002 0.00002 0.00001 -0.01908 D28 0.00317 0.00000 0.00002 -0.00009 -0.00007 0.00309 D29 3.14118 0.00001 0.00014 0.00002 0.00015 3.14133 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.165622D-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) 1.0747 -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) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.866 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.824 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3099 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.68 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8116 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5006 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9749 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9734 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3406 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7143 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3434 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4078 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3383 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4057 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3473 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7136 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9775 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9717 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8086 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5055 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.678 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8669 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.824 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3088 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.1573 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.0902 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9808 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0863 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -125.2441 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.7827 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 114.6556 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 55.783 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.2445 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -64.3173 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.9409 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.2275 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 179.9956 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9996 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8321 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.936 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8264 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9947 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2372 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.6722 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2979 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 125.228 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -55.802 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.7668 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.2632 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1114 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0935 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1814 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065989 1.176856 -2.702315 2 6 0 -3.351760 -0.055567 -2.339408 3 1 0 -3.763983 1.981962 -2.572949 4 1 0 -2.121615 1.432046 -3.147214 5 1 0 -4.309272 -0.272714 -1.896885 6 6 0 -2.415766 -1.231581 -2.472113 7 1 0 -2.897043 -2.027215 -3.032240 8 1 0 -1.525112 -0.936678 -3.016615 9 6 0 -2.009088 -1.789926 -1.081284 10 1 0 -1.527812 -0.994225 -0.521229 11 1 0 -2.899773 -2.084731 -0.536773 12 6 0 -1.073172 -2.966022 -1.213816 13 6 0 -1.358996 -4.198312 -0.850476 14 1 0 -0.115731 -2.749148 -1.656605 15 1 0 -0.660983 -5.003474 -0.979398 16 1 0 -2.303271 -4.453256 -0.405234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316143 0.000000 3 H 1.073372 2.091888 0.000000 4 H 1.074662 2.092558 1.824708 0.000000 5 H 2.072612 1.076944 2.416189 3.042264 0.000000 6 C 2.505264 1.508874 3.486361 2.763547 2.199017 7 H 3.225440 2.138733 4.127473 3.546969 2.522240 8 H 2.634409 2.138132 3.705110 2.446165 3.073465 9 C 3.542114 2.528565 4.419487 3.829077 2.873670 10 H 3.440453 2.741102 4.250612 3.624250 3.185832 11 H 3.918564 2.751597 4.629348 4.448331 2.668332 12 C 4.832223 3.863892 5.793984 4.917343 4.265306 13 C 5.935955 4.832221 6.851764 6.128419 5.020898 14 H 5.021059 4.265381 6.044239 4.871126 4.876089 15 H 6.851932 5.794108 7.807966 6.946135 6.044161 16 H 6.128334 4.917318 6.945841 6.495247 4.870933 6 7 8 9 10 6 C 0.000000 7 H 1.085542 0.000000 8 H 1.084765 1.752629 0.000000 9 C 1.552915 2.156618 2.169740 0.000000 10 H 2.156560 3.040894 2.496051 1.085555 0.000000 11 H 2.169716 2.496131 3.058976 1.084768 1.752634 12 C 2.528667 2.741264 2.751831 1.508876 2.138775 13 C 3.542311 3.440835 3.918930 2.505238 3.225380 14 H 2.873713 3.185789 2.668526 2.199069 2.522461 15 H 4.419802 4.251146 4.629882 3.486354 4.127396 16 H 3.829339 3.624831 4.448726 2.763497 3.546786 11 12 13 14 15 11 H 0.000000 12 C 2.138114 0.000000 13 C 2.634317 1.316150 0.000000 14 H 3.073494 1.076935 2.072589 0.000000 15 H 3.705018 2.091905 1.073373 2.416174 0.000000 16 H 2.446023 2.092562 1.074659 3.042243 1.824696 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 -2.956244 -0.218862 -0.146668 2 6 0 -1.870166 0.454139 0.169145 3 1 0 -3.872772 0.274772 -0.408259 4 1 0 -2.974990 -1.293335 -0.154118 5 1 0 -1.890173 1.530892 0.165703 6 6 0 -0.543927 -0.169789 0.527622 7 1 0 -0.210054 0.197733 1.492951 8 1 0 -0.649400 -1.246781 0.602972 9 6 0 0.543857 0.169610 -0.527403 10 1 0 0.209901 -0.197956 -1.492700 11 1 0 0.649235 1.246612 -0.602794 12 6 0 1.870195 -0.454160 -0.169015 13 6 0 2.956278 0.219039 0.146388 14 1 0 1.890327 -1.530899 -0.165205 15 1 0 3.873006 -0.274416 0.407620 16 1 0 2.974958 1.293513 0.153409 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9038241 1.3638998 1.3466851 ********************************************************************** 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 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34213 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43782 0.51321 0.53020 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85536 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94063 0.98693 0.99996 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11893 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21507 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98568 2.16366 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195546 0.544574 0.396011 0.399802 -0.040977 -0.080088 2 C 0.544574 5.268854 -0.051143 -0.054803 0.398239 0.273820 3 H 0.396011 -0.051143 0.466151 -0.021667 -0.002116 0.002628 4 H 0.399802 -0.054803 -0.021667 0.469529 0.002310 -0.001950 5 H -0.040977 0.398239 -0.002116 0.002310 0.459311 -0.040159 6 C -0.080088 0.273820 0.002628 -0.001950 -0.040159 5.462952 7 H 0.000951 -0.045510 -0.000059 0.000058 -0.000553 0.382651 8 H 0.001784 -0.049623 0.000055 0.002262 0.002211 0.391653 9 C 0.000760 -0.082191 -0.000070 0.000056 -0.000138 0.234613 10 H 0.000919 0.000961 -0.000010 0.000062 0.000209 -0.049132 11 H 0.000182 -0.000104 0.000000 0.000003 0.001403 -0.043495 12 C -0.000055 0.004460 0.000001 -0.000001 -0.000032 -0.082164 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000762 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000138 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 0.000951 0.001784 0.000760 0.000919 0.000182 -0.000055 2 C -0.045510 -0.049623 -0.082191 0.000961 -0.000104 0.004460 3 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 4 H 0.000058 0.002262 0.000056 0.000062 0.000003 -0.000001 5 H -0.000553 0.002211 -0.000138 0.000209 0.001403 -0.000032 6 C 0.382651 0.391653 0.234613 -0.049132 -0.043495 -0.082164 7 H 0.500978 -0.022578 -0.049121 0.003367 -0.001045 0.000961 8 H -0.022578 0.499260 -0.043491 -0.001045 0.002812 -0.000104 9 C -0.049121 -0.043491 5.462934 0.382648 0.391655 0.273825 10 H 0.003367 -0.001045 0.382648 0.500985 -0.022577 -0.045506 11 H -0.001045 0.002812 0.391655 -0.022577 0.499264 -0.049627 12 C 0.000961 -0.000104 0.273825 -0.045506 -0.049627 5.268834 13 C 0.000917 0.000182 -0.080093 0.000949 0.001784 0.544573 14 H 0.000209 0.001403 -0.040149 -0.000553 0.002211 0.398240 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051141 16 H 0.000062 0.000003 -0.001949 0.000058 0.002262 -0.054803 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 0.000762 -0.000138 -0.000070 0.000056 7 H 0.000917 0.000209 -0.000010 0.000062 8 H 0.000182 0.001403 0.000000 0.000003 9 C -0.080093 -0.040149 0.002628 -0.001949 10 H 0.000949 -0.000553 -0.000059 0.000058 11 H 0.001784 0.002211 0.000055 0.002262 12 C 0.544573 0.398240 -0.051141 -0.054803 13 C 5.195551 -0.040980 0.396010 0.399801 14 H -0.040980 0.459303 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466152 -0.021669 16 H 0.399801 0.002310 -0.021669 0.469532 Mulliken atomic charges: 1 1 C -0.419411 2 C -0.207446 3 H 0.210220 4 H 0.204341 5 H 0.220291 6 C -0.451940 7 H 0.228721 8 H 0.215215 9 C -0.451916 10 H 0.228724 11 H 0.215217 12 C -0.207460 13 C -0.419404 14 H 0.220291 15 H 0.210219 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004851 2 C 0.012844 6 C -0.008004 9 C -0.007975 12 C 0.012832 13 C -0.004846 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9002 YY= -36.1944 ZZ= -42.0925 XY= 0.0378 XZ= 1.6278 YZ= 0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1622 YY= 2.8679 ZZ= -3.0301 XY= 0.0378 XZ= 1.6278 YZ= 0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0081 YYY= 0.0001 ZZZ= 0.0005 XYY= 0.0001 XXY= 0.0010 XXZ= -0.0077 XZZ= -0.0024 YZZ= -0.0001 YYZ= -0.0001 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1183 YYYY= -93.2263 ZZZZ= -87.8316 XXXY= -3.8970 XXXZ= 36.2353 YYYX= 1.7141 YYYZ= 0.1247 ZZZX= 1.0246 ZZZY= 1.3291 XXYY= -183.1979 XXZZ= -217.8840 YYZZ= -33.4079 XXYZ= -1.2390 YYXZ= 0.6174 ZZXY= 0.2029 N-N= 2.130954443901D+02 E-N=-9.643658713558D+02 KE= 2.312828595793D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|XX108|05-Nov-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-3.0659890452,1.1 768556756,-2.702314679|C,-3.3517598292,-0.0555674797,-2.3394077315|H,- 3.7639826648,1.9819624064,-2.5729488062|H,-2.1216154977,1.4320462124,- 3.1472135857|H,-4.3092717141,-0.2727138321,-1.896884703|C,-2.415766486 7,-1.2315806602,-2.4721132508|H,-2.8970426801,-2.0272147287,-3.0322399 608|H,-1.5251121572,-0.9366776008,-3.0166149411|C,-2.0090882213,-1.789 9259084,-1.0812835322|H,-1.5278120179,-0.9942245906,-0.5212287293|H,-2 .8997733932,-2.0847312738,-0.5367732712|C,-1.0731717599,-2.9660215659, -1.2138158643|C,-1.3589960718,-4.1983120385,-0.8504763445|H,-0.1157314 719,-2.7491482478,-1.6566052182|H,-0.6609828031,-5.0034742434,-0.97939 78594|H,-2.303271026,-4.4532559046,-0.4052340026||Version=IA32W-G09Rev B.01|State=1-A|HF=-231.6925353|RMSD=3.792e-009|RMSF=8.758e-006|Dipole= 0.0000477,0.0000112,0.0001073|Quadrupole=1.3049423,0.7303336,-2.035275 9,0.2961879,-1.705936,-0.3572246|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 05 09:30:43 2011.