Entering Link 1 = C:\G09W\l1.exe PID= 1460. 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 11-Feb-2011 ****************************************** %chk=Anti_Opt_1_mr308.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # 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; ---------------- Anti Opt 1 mr308 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -180. D2 -180. D3 0. D4 90. D5 -30. D6 -150. D7 60. D8 -60. D9 -180. D10 -30. D11 150. D12 0. D13 180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -1.173638 -1.008806 -2.574267 8 1 0 -0.299986 0.504403 -2.574267 9 6 0 -2.431042 0.725963 -2.730933 10 1 0 -2.431042 1.734769 -2.374267 11 1 0 -3.304694 0.221560 -2.374267 12 6 0 -2.431042 0.725963 -4.270933 13 1 0 -1.504395 0.725963 -4.805933 14 6 0 -3.604680 0.725963 -4.948533 15 1 0 -4.531327 0.725963 -4.413533 16 1 0 -3.604680 0.725963 -6.018533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096368 2.148263 2.790944 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 3.815302 4.558768 4.203142 2.732978 2.845902 11 H 4.075197 4.778395 4.619116 2.732978 2.545589 12 C 4.967682 5.912915 5.075263 3.875582 4.204707 13 H 5.087949 6.108749 4.967682 4.204707 4.756972 14 C 6.165121 7.052906 6.367042 4.967682 5.087949 15 H 6.367042 7.150461 6.734948 5.075263 4.967682 16 H 7.052906 7.985490 7.150461 5.912915 6.108749 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 2.790944 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.077159 4.203142 4.619116 2.691159 3.096368 16 H 4.569911 4.558768 4.778395 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802340 -0.362981 2.474267 2 1 0 1.802340 -0.362981 3.544267 3 1 0 2.728987 -0.362981 1.939267 4 6 0 0.628702 -0.362981 1.796667 5 1 0 -0.297945 -0.362981 2.331667 6 6 0 0.628702 -0.362981 0.256667 7 1 0 0.628702 -1.371787 -0.100000 8 1 0 1.502354 0.141421 -0.100000 9 6 0 -0.628702 0.362981 -0.256667 10 1 0 -0.628702 1.371787 0.100000 11 1 0 -1.502354 -0.141421 0.100000 12 6 0 -0.628702 0.362981 -1.796667 13 1 0 0.297945 0.362981 -2.331667 14 6 0 -1.802340 0.362981 -2.474267 15 1 0 -2.728987 0.362981 -1.939267 16 1 0 -1.802340 0.362981 -3.544267 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753042 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458804268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.680294541 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.393662 0.400332 0.540405 -0.038773 -0.085311 2 H 0.393662 0.465117 -0.018968 -0.051049 -0.001300 0.002666 3 H 0.400332 -0.018968 0.463262 -0.054113 0.001977 -0.001583 4 C 0.540405 -0.051049 -0.054113 5.278820 0.398196 0.277539 5 H -0.038773 -0.001300 0.001977 0.398196 0.446657 -0.032422 6 C -0.085311 0.002666 -0.001583 0.277539 -0.032422 5.451121 7 H -0.001327 -0.000059 0.000271 -0.045504 0.001060 0.382889 8 H -0.000133 0.000062 0.001584 -0.045351 0.001724 0.392744 9 C 0.002974 -0.000074 0.000020 -0.079870 -0.002282 0.235494 10 H 0.000133 -0.000003 0.000007 0.000297 0.000477 -0.046820 11 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.001327 -0.000133 0.002974 0.000133 0.000064 -0.000074 2 H -0.000059 0.000062 -0.000074 -0.000003 0.000001 0.000000 3 H 0.000271 0.001584 0.000020 0.000007 0.000001 0.000000 4 C -0.045504 -0.045351 -0.079870 0.000297 -0.001007 0.004563 5 H 0.001060 0.001724 -0.002282 0.000477 0.001669 0.000020 6 C 0.382889 0.392744 0.235494 -0.046820 -0.044334 -0.079870 7 H 0.492632 -0.022753 -0.046820 0.003303 -0.001510 0.000297 8 H -0.022753 0.490198 -0.044334 -0.001510 0.003005 -0.001007 9 C -0.046820 -0.044334 5.451121 0.382889 0.392744 0.277539 10 H 0.003303 -0.001510 0.382889 0.492632 -0.022753 -0.045504 11 H -0.001510 0.003005 0.392744 -0.022753 0.490198 -0.045351 12 C 0.000297 -0.001007 0.277539 -0.045504 -0.045351 5.278820 13 H 0.000477 0.001669 -0.032422 0.001060 0.001724 0.398196 14 C 0.000133 0.000064 -0.085311 -0.001327 -0.000133 0.540405 15 H 0.000007 0.000001 -0.001583 0.000271 0.001584 -0.054113 16 H -0.000003 0.000001 0.002666 -0.000059 0.000062 -0.051049 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.000477 0.000133 0.000007 -0.000003 8 H 0.001669 0.000064 0.000001 0.000001 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001060 -0.001327 0.000271 -0.000059 11 H 0.001724 -0.000133 0.001584 0.000062 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.209944 3 H 0.207209 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.236906 8 H 0.224036 9 C -0.452752 10 H 0.236906 11 H 0.224036 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008190 9 C 0.008190 12 C 0.000122 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9372 YY= -42.5573 ZZ= -38.1406 XY= 0.3050 XZ= -1.5214 YZ= 0.1954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2745 YY= -3.3456 ZZ= 1.0711 XY= 0.3050 XZ= -1.5214 YZ= 0.1954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.1010 YYYY= -89.8833 ZZZZ= -760.1408 XXXY= 43.9549 XXXZ= -220.5478 YYYX= 50.0404 YYYZ= 75.0162 ZZZX= -218.7016 ZZZY= 59.6700 XXYY= -91.9956 XXZZ= -198.4390 YYZZ= -174.7368 XXYZ= 19.8523 YYXZ= -89.8526 ZZXY= 15.1538 N-N= 2.109458804268D+02 E-N=-9.599511012294D+02 KE= 2.311246842321D+02 Symmetry AG KE= 1.171338531251D+02 Symmetry AU KE= 1.139908311071D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050841963 0.000687596 -0.019534358 2 1 0.005413225 -0.000389452 0.002148132 3 1 0.004217042 0.000523843 0.003086603 4 6 0.060728483 -0.001482287 0.007471068 5 1 -0.004450740 -0.001064762 -0.001985926 6 6 -0.021623955 0.007761768 0.029365934 7 1 0.000146435 -0.009849053 -0.004933826 8 1 0.008832927 0.002255613 -0.002586799 9 6 0.021623955 -0.007761768 -0.029365934 10 1 -0.000146435 0.009849053 0.004933826 11 1 -0.008832927 -0.002255613 0.002586799 12 6 -0.060728483 0.001482287 -0.007471068 13 1 0.004450740 0.001064762 0.001985926 14 6 0.050841963 -0.000687596 0.019534358 15 1 -0.004217042 -0.000523843 -0.003086603 16 1 -0.005413225 0.000389452 -0.002148132 ------------------------------------------------------------------- Cartesian Forces: Max 0.060728483 RMS 0.018709221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840188 RMS 0.009138563 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=-1.52786239D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012013 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R2 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A3 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A13 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D2 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D3 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D4 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D5 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D6 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D7 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D8 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D9 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D10 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D11 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D12 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D16 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D17 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D20 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D21 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D22 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D23 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D24 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D25 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D26 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D27 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D28 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D29 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.101481 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000852 0.003952 0.012216 2 1 0 -0.006027 -0.008122 1.085068 3 1 0 0.950718 0.032594 -0.482521 4 6 0 -1.119936 -0.012533 -0.676857 5 1 0 -2.058920 -0.033540 -0.156142 6 6 0 -1.179524 -0.010482 -2.200166 7 1 0 -1.201224 -1.034343 -2.558354 8 1 0 -0.282488 0.464953 -2.575720 9 6 0 -2.425156 0.736445 -2.748367 10 1 0 -2.403456 1.760305 -2.390179 11 1 0 -3.322192 0.261010 -2.372813 12 6 0 -2.484744 0.738496 -4.271677 13 1 0 -1.545760 0.759503 -4.792392 14 6 0 -3.603828 0.722011 -4.960749 15 1 0 -4.555398 0.693369 -4.466013 16 1 0 -3.598653 0.734085 -6.033601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072933 0.000000 3 H 1.072879 1.836941 0.000000 4 C 1.314322 2.084512 2.080243 0.000000 5 H 2.065283 2.399087 3.028006 1.073907 0.000000 6 C 2.506813 3.488534 2.736804 1.524476 2.225288 7 H 3.021056 3.969402 3.174632 2.142600 2.740050 8 H 2.643720 3.701568 2.467634 2.129553 3.042790 9 C 3.746279 4.593668 4.126256 2.560414 2.728853 10 H 3.824759 4.577373 4.227840 2.779542 2.885743 11 H 4.097040 4.798575 4.677941 2.793031 2.568316 12 C 5.006097 5.949470 5.163177 3.917841 4.208919 13 H 5.103122 6.124097 5.033467 4.208919 4.731497 14 C 6.182833 7.073130 6.424462 5.006097 5.103122 15 H 6.424462 7.211336 6.828041 5.163177 5.033467 16 H 7.073130 8.008326 7.211336 5.949470 6.124097 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.082476 1.758484 0.000000 9 C 1.552424 2.160972 2.166689 0.000000 10 H 2.160972 3.046917 2.492161 1.084924 0.000000 11 H 2.166689 2.492161 3.053288 1.082476 1.758484 12 C 2.560414 2.779542 2.793031 1.524476 2.142600 13 H 2.728853 2.885743 2.568316 2.225288 2.740050 14 C 3.746279 3.824759 4.097040 2.506813 3.021056 15 H 4.126256 4.227840 4.677941 2.736804 3.174632 16 H 4.593668 4.577373 4.798575 3.488534 3.969402 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 H 3.042790 1.073907 0.000000 14 C 2.643720 1.314322 2.065283 0.000000 15 H 2.467634 2.080243 3.028006 1.072879 0.000000 16 H 3.701568 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801488 -0.359029 2.486482 2 1 0 1.796313 -0.371103 3.559335 3 1 0 2.753058 -0.330388 1.991746 4 6 0 0.682404 -0.375515 1.797410 5 1 0 -0.256580 -0.396522 2.318125 6 6 0 0.622816 -0.373464 0.274100 7 1 0 0.601116 -1.397324 -0.084087 8 1 0 1.519852 0.101972 -0.101454 9 6 0 -0.622816 0.373464 -0.274100 10 1 0 -0.601116 1.397324 0.084087 11 1 0 -1.519852 -0.101972 0.101454 12 6 0 -0.682404 0.375515 -1.797410 13 1 0 0.256580 0.396522 -2.318125 14 6 0 -1.801488 0.359029 -2.486482 15 1 0 -2.753058 0.330388 -1.991746 16 1 0 -1.796313 0.371103 -3.559335 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162848 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487308722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346191 0.001048064 -0.000041010 2 1 0.002161472 -0.000293664 0.000019410 3 1 0.002562134 0.000230886 0.002059447 4 6 -0.001204001 0.000939590 -0.006323151 5 1 -0.002559963 -0.001396869 -0.000546334 6 6 -0.004560948 0.001970907 0.005113824 7 1 0.000095706 -0.000552042 -0.001036147 8 1 0.001358289 -0.001237912 -0.002673479 9 6 0.004560948 -0.001970907 -0.005113824 10 1 -0.000095706 0.000552042 0.001036147 11 1 -0.001358289 0.001237912 0.002673479 12 6 0.001204001 -0.000939590 0.006323151 13 1 0.002559963 0.001396869 0.000546334 14 6 0.001346191 -0.001048064 0.000041010 15 1 -0.002562134 -0.000230886 -0.002059447 16 1 -0.002161472 0.000293664 -0.000019410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006323151 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843761 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124884D-03 EMin= 2.34634025D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693795 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 4.86D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R2 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R10 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A3 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A4 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A13 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A14 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A18 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D2 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D3 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D4 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D5 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D6 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D7 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D8 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D9 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D10 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D11 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D12 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D16 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D17 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D20 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D21 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D22 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D23 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D24 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D25 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D26 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D27 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D28 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D29 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.237254 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018222 0.041839 -0.006094 2 1 0 -0.017306 0.011241 1.066658 3 1 0 0.940121 0.153087 -0.480380 4 6 0 -1.131006 -0.053462 -0.700200 5 1 0 -2.072206 -0.157508 -0.186814 6 6 0 -1.207749 -0.054949 -2.212260 7 1 0 -1.316205 -1.076834 -2.567800 8 1 0 -0.283224 0.339404 -2.622712 9 6 0 -2.396931 0.780912 -2.736273 10 1 0 -2.288475 1.802797 -2.380733 11 1 0 -3.321456 0.386559 -2.325821 12 6 0 -2.473674 0.779425 -4.248334 13 1 0 -1.532474 0.883471 -4.761719 14 6 0 -3.586458 0.684124 -4.942439 15 1 0 -4.544801 0.572875 -4.468153 16 1 0 -3.587374 0.714722 -6.015191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.075055 1.824860 0.000000 4 C 1.314973 2.089569 2.092976 0.000000 5 H 2.071534 2.412941 3.042493 1.077149 0.000000 6 C 2.508289 3.488960 2.766953 1.514008 2.204595 7 H 3.081968 4.010029 3.310745 2.137644 2.661915 8 H 2.646783 3.713469 2.474040 2.137552 3.062838 9 C 3.695723 4.551625 4.076657 2.538571 2.736022 10 H 3.727457 4.500265 4.093497 2.758555 2.950059 11 H 4.051089 4.750492 4.649859 2.763030 2.536136 12 C 4.956801 5.905335 5.122867 3.884033 4.187476 13 H 5.061351 6.084940 4.997704 4.187476 4.722785 14 C 6.124733 7.021458 6.378235 4.956801 5.061351 15 H 6.378235 7.172710 6.794330 5.122867 4.997704 16 H 7.021458 7.961963 7.172710 5.905335 6.084940 6 7 8 9 10 6 C 0.000000 7 H 1.087391 0.000000 8 H 1.085693 1.753794 0.000000 9 C 1.545124 2.155824 2.162310 0.000000 10 H 2.155824 3.045091 2.494214 1.087391 0.000000 11 H 2.162310 2.494214 3.053067 1.085693 1.753794 12 C 2.538571 2.758555 2.763030 1.514008 2.137644 13 H 2.736022 2.950059 2.536136 2.204595 2.661915 14 C 3.695723 3.727457 4.051089 2.508289 3.081968 15 H 4.076657 4.093497 4.649859 2.766953 3.310745 16 H 4.551625 4.500265 4.750492 3.488960 4.010029 11 12 13 14 15 11 H 0.000000 12 C 2.137552 0.000000 13 H 3.062838 1.077149 0.000000 14 C 2.646783 1.314973 2.071534 0.000000 15 H 2.474040 2.092976 3.042493 1.075055 0.000000 16 H 3.713469 2.089569 2.412941 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784118 -0.321142 2.468173 2 1 0 1.785034 -0.351740 3.540925 3 1 0 2.742461 -0.209894 1.993886 4 6 0 0.671334 -0.416444 1.774067 5 1 0 -0.269866 -0.520489 2.287452 6 6 0 0.594591 -0.417931 0.262006 7 1 0 0.486135 -1.439816 -0.093534 8 1 0 1.519116 -0.023578 -0.148446 9 6 0 -0.594591 0.417931 -0.262006 10 1 0 -0.486135 1.439816 0.093534 11 1 0 -1.519116 0.023578 0.148446 12 6 0 -0.671334 0.416444 -1.774067 13 1 0 0.269866 0.520489 -2.287452 14 6 0 -1.784118 0.321142 -2.468173 15 1 0 -2.742461 0.209894 -1.993886 16 1 0 -1.785034 0.351740 -3.540925 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869090 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690495144 A.U. after 11 cycles Convg = 0.3797D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151583 0.001180737 0.000759978 2 1 0.000066216 0.000389182 0.000152256 3 1 -0.000259901 -0.000165080 0.000124653 4 6 -0.001326076 -0.001036868 -0.002157548 5 1 0.000250329 -0.001005240 -0.000004243 6 6 0.001062636 0.000000530 0.000918414 7 1 -0.000518616 0.000463493 0.000166969 8 1 -0.000007196 -0.001160694 -0.000028220 9 6 -0.001062636 -0.000000530 -0.000918414 10 1 0.000518616 -0.000463493 -0.000166969 11 1 0.000007196 0.001160694 0.000028220 12 6 0.001326076 0.001036868 0.002157548 13 1 -0.000250329 0.001005240 0.000004243 14 6 -0.001151583 -0.001180737 -0.000759978 15 1 0.000259901 0.000165080 -0.000124653 16 1 -0.000066216 -0.000389182 -0.000152256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157548 RMS 0.000816022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459745 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465171D-03 EMin= 1.23155072D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845458 RMS(Int)= 0.03608765 Iteration 2 RMS(Cart)= 0.04752557 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R2 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R10 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A3 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A13 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A14 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A18 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D2 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D3 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D4 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D5 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D6 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D7 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D8 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D9 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D10 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D11 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D12 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D16 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D17 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D20 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D21 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D22 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D23 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D24 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D25 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D26 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D27 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D28 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D29 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.432376 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058935 0.100806 -0.042436 2 1 0 -0.040472 0.072596 1.030725 3 1 0 0.872383 0.355293 -0.516203 4 6 0 -1.153416 -0.150764 -0.729274 5 1 0 -2.068077 -0.386311 -0.208758 6 6 0 -1.263695 -0.134444 -2.230810 7 1 0 -1.522533 -1.129891 -2.585319 8 1 0 -0.305700 0.122364 -2.674527 9 6 0 -2.340985 0.860407 -2.717723 10 1 0 -2.082147 1.855854 -2.363214 11 1 0 -3.298980 0.603599 -2.274006 12 6 0 -2.451264 0.876727 -4.219259 13 1 0 -1.536603 1.112274 -4.739776 14 6 0 -3.545745 0.625157 -4.906097 15 1 0 -4.477063 0.370670 -4.432331 16 1 0 -3.564208 0.653367 -5.979259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073691 0.000000 3 H 1.075440 1.818299 0.000000 4 C 1.316405 2.094309 2.098894 0.000000 5 H 2.074029 2.420350 3.048083 1.078436 0.000000 6 C 2.509137 3.489520 2.782544 1.505669 2.190699 7 H 3.181664 4.088796 3.496088 2.130690 2.549230 8 H 2.643721 3.715067 2.469919 2.139447 3.073230 9 C 3.597486 4.468095 3.927794 2.527196 2.814906 10 H 3.543951 4.343648 3.793730 2.749331 3.109532 11 H 3.966181 4.671304 4.533409 2.749309 2.600056 12 C 4.875566 5.832742 5.003114 3.862660 4.222111 13 H 5.027083 6.051283 4.920854 4.222111 4.801911 14 C 6.007327 6.916510 6.234088 4.875566 5.027083 15 H 6.234088 7.043945 6.629696 5.003114 4.920854 16 H 6.916510 7.867266 7.043945 5.832742 6.051283 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.086549 1.748365 0.000000 9 C 1.545111 2.156080 2.165400 0.000000 10 H 2.156080 3.045845 2.501533 1.087928 0.000000 11 H 2.165400 2.501533 3.058059 1.086549 1.748365 12 C 2.527196 2.749331 2.749309 1.505669 2.130690 13 H 2.814906 3.109532 2.600056 2.190699 2.549230 14 C 3.597486 3.543951 3.966181 2.509137 3.181664 15 H 3.927794 3.793730 4.533409 2.782544 3.496088 16 H 4.468095 4.343648 4.671304 3.489520 4.088796 11 12 13 14 15 11 H 0.000000 12 C 2.139447 0.000000 13 H 3.073230 1.078436 0.000000 14 C 2.643721 1.316405 2.074029 0.000000 15 H 2.469919 2.098894 3.048083 1.075440 0.000000 16 H 3.715067 2.094309 2.420350 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743405 -0.262175 2.431830 2 1 0 1.761868 -0.290386 3.504992 3 1 0 2.674723 -0.007688 1.958064 4 6 0 0.648924 -0.513745 1.744993 5 1 0 -0.265737 -0.749293 2.265509 6 6 0 0.538645 -0.497426 0.243457 7 1 0 0.279807 -1.492872 -0.111052 8 1 0 1.496640 -0.240617 -0.200261 9 6 0 -0.538645 0.497426 -0.243457 10 1 0 -0.279807 1.492872 0.111052 11 1 0 -1.496640 0.240617 0.200261 12 6 0 -0.648924 0.513745 -1.744993 13 1 0 0.265737 0.749293 -2.265509 14 6 0 -1.743405 0.262175 -2.431830 15 1 0 -2.674723 0.007688 -1.958064 16 1 0 -1.761868 0.290386 -3.504992 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481237 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512943809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692174745 A.U. after 12 cycles Convg = 0.4318D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895593 0.001525304 0.000349228 2 1 -0.001094295 -0.000190965 -0.000093603 3 1 -0.000933192 -0.000933840 -0.001121250 4 6 -0.000815801 0.000113233 0.002391700 5 1 0.001286827 -0.000535450 0.000262415 6 6 0.003782848 -0.002929014 -0.002560796 7 1 -0.000867046 0.001159074 0.000154697 8 1 -0.000582640 0.000207495 0.001035484 9 6 -0.003782848 0.002929014 0.002560796 10 1 0.000867046 -0.001159074 -0.000154697 11 1 0.000582640 -0.000207495 -0.001035484 12 6 0.000815801 -0.000113233 -0.002391700 13 1 -0.001286827 0.000535450 -0.000262415 14 6 -0.000895593 -0.001525304 -0.000349228 15 1 0.000933192 0.000933840 0.001121250 16 1 0.001094295 0.000190965 0.000093603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003782848 RMS 0.001427762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317647 RMS 0.000813544 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532410D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699632 RMS(Int)= 0.00211504 Iteration 2 RMS(Cart)= 0.00283413 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 3.63D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R2 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R10 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A3 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A13 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A14 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A18 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D2 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D3 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D4 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D5 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D6 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D7 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D8 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D9 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D10 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D11 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D12 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D16 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D17 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D20 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D21 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D22 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D23 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D24 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D25 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D26 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D27 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D28 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D29 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.223782 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088607 0.138008 -0.063722 2 1 0 -0.055229 0.101878 1.008683 3 1 0 0.818086 0.443490 -0.553748 4 6 0 -1.169446 -0.191526 -0.737721 5 1 0 -2.053501 -0.504732 -0.206941 6 6 0 -1.293795 -0.171703 -2.239528 7 1 0 -1.628354 -1.142544 -2.594934 8 1 0 -0.326930 0.024746 -2.692257 9 6 0 -2.310885 0.897666 -2.709005 10 1 0 -1.976326 1.868507 -2.353599 11 1 0 -3.277750 0.701217 -2.256276 12 6 0 -2.435234 0.917489 -4.210812 13 1 0 -1.551179 1.230695 -4.741593 14 6 0 -3.516073 0.587955 -4.884812 15 1 0 -4.422766 0.282473 -4.394785 16 1 0 -3.549451 0.624085 -5.957217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073532 0.000000 3 H 1.074960 1.822243 0.000000 4 C 1.315706 2.092247 2.094607 0.000000 5 H 2.072301 2.416363 3.043914 1.077673 0.000000 6 C 2.506498 3.487087 2.771346 1.507077 2.195330 7 H 3.227642 4.124242 3.559075 2.136416 2.508001 8 H 2.641747 3.711702 2.461632 2.139350 3.072164 9 C 3.537389 4.420687 3.826470 2.524912 2.879808 10 H 3.435353 4.256353 3.616473 2.739681 3.200994 11 H 3.910899 4.626425 4.443073 2.747351 2.674485 12 C 4.828313 5.794202 4.917609 3.859338 4.266077 13 H 5.021510 6.047956 4.875567 4.266077 4.881301 14 C 5.932359 6.851788 6.128941 4.828313 5.021510 15 H 6.128941 6.950214 6.499695 4.917609 4.875567 16 H 6.851788 7.810637 6.950214 5.794202 6.047956 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 H 1.085533 1.750926 0.000000 9 C 1.548687 2.154372 2.167567 0.000000 10 H 2.154372 3.040684 2.496928 1.086635 0.000000 11 H 2.167567 2.496928 3.058599 1.085533 1.750926 12 C 2.524912 2.739681 2.747351 1.507077 2.136416 13 H 2.879808 3.200994 2.674485 2.195330 2.508001 14 C 3.537389 3.435353 3.910899 2.506498 3.227642 15 H 3.826470 3.616473 4.443073 2.771346 3.559075 16 H 4.420687 4.256353 4.626425 3.487087 4.124242 11 12 13 14 15 11 H 0.000000 12 C 2.139350 0.000000 13 H 3.072164 1.077673 0.000000 14 C 2.641747 1.315706 2.072301 0.000000 15 H 2.461632 2.094607 3.043914 1.074960 0.000000 16 H 3.711702 2.092247 2.416363 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713733 -0.224974 2.410545 2 1 0 1.747111 -0.261103 3.482950 3 1 0 2.620426 0.080509 1.920518 4 6 0 0.632894 -0.554507 1.736545 5 1 0 -0.251161 -0.867713 2.267326 6 6 0 0.508545 -0.534684 0.234738 7 1 0 0.173986 -1.505526 -0.120668 8 1 0 1.475410 -0.338235 -0.217991 9 6 0 -0.508545 0.534684 -0.234738 10 1 0 -0.173986 1.505526 0.120668 11 1 0 -1.475410 0.338235 0.217991 12 6 0 -0.632894 0.554507 -1.736545 13 1 0 0.251161 0.867713 -2.267326 14 6 0 -1.713733 0.224974 -2.410545 15 1 0 -2.620426 -0.080509 -1.920518 16 1 0 -1.747111 0.261103 -3.482950 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220189 1.3653891 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938095194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692458177 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348754 -0.000499987 0.000377760 2 1 -0.000569581 0.000515992 -0.000023241 3 1 -0.000505825 0.000220577 -0.000424260 4 6 -0.000575070 -0.001860960 0.000982603 5 1 0.000278915 0.000807256 0.000034858 6 6 0.001673803 -0.001424480 -0.000964811 7 1 -0.000010738 0.000597181 0.000350873 8 1 -0.000305668 0.000328326 0.000482577 9 6 -0.001673803 0.001424480 0.000964811 10 1 0.000010738 -0.000597181 -0.000350873 11 1 0.000305668 -0.000328326 -0.000482577 12 6 0.000575070 0.001860960 -0.000982603 13 1 -0.000278915 -0.000807256 -0.000034858 14 6 -0.001348754 0.000499987 -0.000377760 15 1 0.000505825 -0.000220577 0.000424260 16 1 0.000569581 -0.000515992 0.000023241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860960 RMS 0.000802423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032723 RMS 0.000475287 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776696 trying DSYEV. Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48877555D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877880 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 2.68D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R2 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R10 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A3 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A13 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A14 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A18 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D2 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D3 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D4 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D5 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D6 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D7 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D8 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D9 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D10 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D11 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D12 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D16 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D17 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D20 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D21 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D22 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D23 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D24 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D25 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D26 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D27 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D28 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D29 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.028573 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088989 0.132569 -0.067382 2 1 0 -0.061043 0.116998 1.005497 3 1 0 0.813526 0.441368 -0.562620 4 6 0 -1.169686 -0.203970 -0.739089 5 1 0 -2.057132 -0.501895 -0.206394 6 6 0 -1.293251 -0.174859 -2.242910 7 1 0 -1.629240 -1.141333 -2.605621 8 1 0 -0.326351 0.027333 -2.691445 9 6 0 -2.311429 0.900822 -2.705623 10 1 0 -1.975440 1.867296 -2.342912 11 1 0 -3.278329 0.698630 -2.257088 12 6 0 -2.434994 0.929932 -4.209444 13 1 0 -1.547548 1.227858 -4.742139 14 6 0 -3.515691 0.593394 -4.881151 15 1 0 -4.418206 0.284595 -4.385914 16 1 0 -3.543637 0.608965 -5.954030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074779 1.824576 0.000000 4 C 1.316189 2.091815 2.093020 0.000000 5 H 2.072548 2.415798 3.042585 1.077072 0.000000 6 C 2.505530 3.486497 2.764349 1.509170 2.199514 7 H 3.230767 4.133136 3.556108 2.138641 2.519576 8 H 2.636877 3.707534 2.450029 2.139255 3.074275 9 C 3.534086 4.410332 3.816924 2.528122 2.877226 10 H 3.427246 4.235599 3.602922 2.740735 3.191308 11 H 3.909875 4.618840 4.436292 2.750524 2.671690 12 C 4.826614 5.787238 4.908249 3.863950 4.268175 13 H 5.018008 6.039787 4.864321 4.268175 4.881056 14 C 5.926805 6.842088 6.116776 4.826614 5.018008 15 H 6.116776 6.933993 6.481757 4.908249 4.864321 16 H 6.842088 7.797788 6.933993 5.787238 6.039787 6 7 8 9 10 6 C 0.000000 7 H 1.085596 0.000000 8 H 1.084879 1.752332 0.000000 9 C 1.551734 2.155407 2.168805 0.000000 10 H 2.155407 3.039855 2.495282 1.085596 0.000000 11 H 2.168805 2.495282 3.058346 1.084879 1.752332 12 C 2.528122 2.740735 2.750524 1.509170 2.138641 13 H 2.877226 3.191308 2.671690 2.199514 2.519576 14 C 3.534086 3.427246 3.909875 2.505530 3.230767 15 H 3.816924 3.602922 4.436292 2.764349 3.556108 16 H 4.410332 4.235599 4.618840 3.486497 4.133136 11 12 13 14 15 11 H 0.000000 12 C 2.139255 0.000000 13 H 3.074275 1.077072 0.000000 14 C 2.636877 1.316189 2.072548 0.000000 15 H 2.450029 2.093020 3.042585 1.074779 0.000000 16 H 3.707534 2.091815 2.415798 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713351 -0.230413 2.406884 2 1 0 1.741297 -0.245983 3.479763 3 1 0 2.615866 0.078386 1.911647 4 6 0 0.632654 -0.566951 1.735178 5 1 0 -0.254792 -0.864877 2.267872 6 6 0 0.509089 -0.537841 0.231357 7 1 0 0.173100 -1.504315 -0.131355 8 1 0 1.475989 -0.335648 -0.217178 9 6 0 -0.509089 0.537841 -0.231357 10 1 0 -0.173100 1.504315 0.131355 11 1 0 -1.475989 0.335648 0.217178 12 6 0 -0.632654 0.566951 -1.735178 13 1 0 0.254792 0.864877 -2.267872 14 6 0 -1.713351 0.230413 -2.406884 15 1 0 -2.615866 -0.078386 -1.911647 16 1 0 -1.741297 0.245983 -3.479763 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578614742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.6841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057843 0.000344903 -0.000025324 2 1 0.000094386 -0.000297402 0.000020435 3 1 -0.000045711 -0.000225681 -0.000023713 4 6 -0.000238012 0.000932967 -0.000042055 5 1 0.000160870 -0.000254755 -0.000097816 6 6 0.000464512 -0.001006513 -0.000022862 7 1 0.000042733 0.000024063 -0.000066782 8 1 -0.000017382 0.000030079 0.000172105 9 6 -0.000464512 0.001006513 0.000022862 10 1 -0.000042733 -0.000024063 0.000066782 11 1 0.000017382 -0.000030079 -0.000172105 12 6 0.000238012 -0.000932967 0.000042055 13 1 -0.000160870 0.000254755 0.000097816 14 6 0.000057843 -0.000344903 0.000025324 15 1 0.000045711 0.000225681 0.000023713 16 1 -0.000094386 0.000297402 -0.000020435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006513 RMS 0.000327271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552712 RMS 0.000150747 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94949126D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253537 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R2 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R10 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A3 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A13 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A14 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A18 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D2 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D3 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D4 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D5 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D6 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D7 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D8 -0.96521 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D9 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D10 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D11 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D12 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D16 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D17 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D20 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D21 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D22 0.96521 -0.00012 0.01548 -0.00034 0.01515 0.98036 D23 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D24 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D25 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D26 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D27 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D28 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D29 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.032508 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.467984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084590 0.129480 -0.063120 2 1 0 -0.055959 0.108636 1.009678 3 1 0 0.821787 0.426517 -0.558218 4 6 0 -1.168831 -0.193895 -0.735709 5 1 0 -2.058485 -0.486682 -0.204229 6 6 0 -1.288256 -0.169519 -2.239997 7 1 0 -1.612037 -1.140412 -2.601847 8 1 0 -0.321640 0.042406 -2.684308 9 6 0 -2.316424 0.895482 -2.708536 10 1 0 -1.992643 1.866375 -2.346687 11 1 0 -3.283040 0.683556 -2.264225 12 6 0 -2.435849 0.919858 -4.212825 13 1 0 -1.546195 1.212645 -4.744304 14 6 0 -3.520090 0.596483 -4.885414 15 1 0 -4.426467 0.299446 -4.390315 16 1 0 -3.548721 0.617326 -5.958211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074650 1.824770 0.000000 4 C 1.316254 2.091981 2.092600 0.000000 5 H 2.072638 2.416213 3.042237 1.076884 0.000000 6 C 2.505396 3.486591 2.763317 1.509219 2.199590 7 H 3.223485 4.126089 3.543329 2.138877 2.524925 8 H 2.633325 3.704120 2.444427 2.137898 3.073655 9 C 3.544865 4.421984 3.833036 2.528983 2.872013 10 H 3.445598 4.255064 3.632193 2.742011 3.182976 11 H 3.921982 4.632821 4.452655 2.752483 2.666941 12 C 4.834580 5.796248 4.920541 3.864727 4.264926 13 H 5.022253 6.045490 4.873259 4.264926 4.874673 14 C 5.939298 6.854947 6.132324 4.834580 5.022253 15 H 6.132324 6.949653 6.499637 4.920541 4.873259 16 H 6.854947 7.810866 6.949653 5.796248 6.045490 6 7 8 9 10 6 C 0.000000 7 H 1.085542 0.000000 8 H 1.084744 1.752422 0.000000 9 C 1.552702 2.156944 2.169674 0.000000 10 H 2.156944 3.041502 2.496617 1.085542 0.000000 11 H 2.169674 2.496617 3.058991 1.084744 1.752422 12 C 2.528983 2.742011 2.752483 1.509219 2.138877 13 H 2.872013 3.182976 2.666941 2.199590 2.524925 14 C 3.544865 3.445598 3.921982 2.505396 3.223485 15 H 3.833036 3.632193 4.452655 2.763317 3.543329 16 H 4.421984 4.255064 4.632821 3.486591 4.126089 11 12 13 14 15 11 H 0.000000 12 C 2.137898 0.000000 13 H 3.073655 1.076884 0.000000 14 C 2.633325 1.316254 2.072638 0.000000 15 H 2.444427 2.092600 3.042237 1.074650 0.000000 16 H 3.704120 2.091981 2.416213 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717750 -0.233502 2.411147 2 1 0 1.746381 -0.254345 3.483945 3 1 0 2.624127 0.063535 1.916049 4 6 0 0.633509 -0.556876 1.738558 5 1 0 -0.256145 -0.849664 2.270038 6 6 0 0.514084 -0.532500 0.234269 7 1 0 0.190303 -1.503393 -0.127580 8 1 0 1.480700 -0.320575 -0.210041 9 6 0 -0.514084 0.532500 -0.234269 10 1 0 -0.190303 1.503393 0.127580 11 1 0 -1.480700 0.320575 0.210041 12 6 0 -0.633509 0.556876 -1.738558 13 1 0 0.256145 0.849664 -2.270038 14 6 0 -1.717750 0.233502 -2.411147 15 1 0 -2.624127 -0.063535 -1.916049 16 1 0 -1.746381 0.254345 -3.483945 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364395 1.3627374 1.3452944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628400600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151026 0.000014461 -0.000052063 2 1 0.000014087 -0.000017990 -0.000005345 3 1 0.000003443 -0.000005557 0.000012722 4 6 0.000170384 0.000057417 -0.000094933 5 1 -0.000036007 -0.000024166 -0.000012455 6 6 0.000090315 -0.000007768 0.000231673 7 1 -0.000087594 0.000012938 -0.000021558 8 1 0.000000532 0.000021040 -0.000036758 9 6 -0.000090315 0.000007768 -0.000231673 10 1 0.000087594 -0.000012938 0.000021558 11 1 -0.000000532 -0.000021040 0.000036758 12 6 -0.000170384 -0.000057417 0.000094933 13 1 0.000036007 0.000024166 0.000012455 14 6 0.000151026 -0.000014461 0.000052063 15 1 -0.000003443 0.000005557 -0.000012722 16 1 -0.000014087 0.000017990 0.000005345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231673 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151898 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2683D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18193758D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325274 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 9.38D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R10 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A3 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A13 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A14 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A18 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D2 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D3 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D4 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D5 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D6 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D7 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D8 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D9 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D10 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D11 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D12 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D16 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D17 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D20 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D21 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D22 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D23 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D24 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D25 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D26 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D27 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D28 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D29 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009116 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085895 0.130946 -0.064130 2 1 0 -0.056890 0.109687 1.008648 3 1 0 0.819608 0.430593 -0.559246 4 6 0 -1.169145 -0.195556 -0.736562 5 1 0 -2.057930 -0.491000 -0.205018 6 6 0 -1.289457 -0.170918 -2.240468 7 1 0 -1.616861 -1.140661 -2.602193 8 1 0 -0.322768 0.038369 -2.685929 9 6 0 -2.315223 0.896881 -2.708065 10 1 0 -1.987819 1.866624 -2.346341 11 1 0 -3.281912 0.687594 -2.262605 12 6 0 -2.435535 0.921519 -4.211971 13 1 0 -1.546750 1.216963 -4.743515 14 6 0 -3.518785 0.595017 -4.884403 15 1 0 -4.424288 0.295370 -4.389287 16 1 0 -3.547790 0.616276 -5.957181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091899 2.092521 0.000000 5 H 2.072580 2.416189 3.042209 1.076924 0.000000 6 C 2.505221 3.486361 2.763418 1.508912 2.199104 7 H 3.225307 4.127353 3.546667 2.138749 2.522508 8 H 2.634105 3.704818 2.445740 2.138014 3.073424 9 C 3.542168 4.419694 3.829101 2.528584 2.873614 10 H 3.440695 4.251030 3.624574 2.741204 3.185681 11 H 3.918887 4.629885 4.448589 2.751825 2.668497 12 C 4.832225 5.794125 4.917251 3.863944 4.265380 13 H 5.020973 6.044263 4.870948 4.265380 4.876104 14 C 5.935919 6.851884 6.128269 4.832225 5.020973 15 H 6.128269 6.945959 6.495071 4.917251 4.870948 16 H 6.851884 7.808059 6.945959 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.156500 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084769 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 H 2.873614 3.185681 2.668497 2.199104 2.522508 14 C 3.542168 3.440695 3.918887 2.505221 3.225307 15 H 3.829101 3.624574 4.448589 2.763418 3.546667 16 H 4.419694 4.251030 4.629885 3.486361 4.127353 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072580 0.000000 15 H 2.445740 2.092521 3.042209 1.074646 0.000000 16 H 3.704818 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716445 -0.232035 2.410137 2 1 0 1.745450 -0.253294 3.482914 3 1 0 2.621948 0.067612 1.915020 4 6 0 0.633195 -0.558538 1.737704 5 1 0 -0.255590 -0.853981 2.269248 6 6 0 0.512883 -0.533899 0.233799 7 1 0 0.185479 -1.503642 -0.127926 8 1 0 1.479572 -0.324612 -0.211662 9 6 0 -0.512883 0.533899 -0.233799 10 1 0 -0.185479 1.503642 0.127926 11 1 0 -1.479572 0.324612 0.211662 12 6 0 -0.633195 0.558538 -1.737704 13 1 0 0.255590 0.853981 -2.269248 14 6 0 -1.716445 0.232035 -2.410137 15 1 0 -2.621948 -0.067612 -1.915020 16 1 0 -1.745450 0.253294 -3.482914 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053274 1.3639169 1.3466843 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977083982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012772 -0.000006328 0.000022889 2 1 -0.000000648 0.000007136 -0.000002399 3 1 0.000006491 0.000000403 -0.000000711 4 6 -0.000013696 0.000006868 -0.000023173 5 1 -0.000004143 -0.000008363 0.000004351 6 6 0.000040997 -0.000052309 0.000045303 7 1 0.000000826 0.000001116 -0.000003473 8 1 -0.000013697 0.000005160 -0.000013458 9 6 -0.000040997 0.000052309 -0.000045303 10 1 -0.000000826 -0.000001116 0.000003473 11 1 0.000013697 -0.000005160 0.000013458 12 6 0.000013696 -0.000006868 0.000023173 13 1 0.000004143 0.000008363 -0.000004351 14 6 -0.000012772 0.000006328 -0.000022889 15 1 -0.000006491 -0.000000403 0.000000711 16 1 0.000000648 -0.000007136 0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052309 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059775 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52199657D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99732 0.00085 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017123 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.58D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R2 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A13 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A14 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A18 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D2 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D3 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D4 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D5 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D6 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D7 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D8 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D9 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D10 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D11 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D12 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D16 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D17 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D20 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D21 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D22 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D23 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D24 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D25 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D26 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D27 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D28 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D29 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8675 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8227 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9726 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4122 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3445 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4122 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9612 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1899 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.1081 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9897 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0921 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 125.2258 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.7722 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -55.8156 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.2691 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9374 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2398 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.9374 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.2398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.8156 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2258 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2691 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7722 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085895 0.130946 -0.064130 2 1 0 -0.056890 0.109687 1.008648 3 1 0 0.819608 0.430593 -0.559246 4 6 0 -1.169145 -0.195556 -0.736562 5 1 0 -2.057930 -0.491000 -0.205018 6 6 0 -1.289457 -0.170918 -2.240468 7 1 0 -1.616861 -1.140661 -2.602193 8 1 0 -0.322768 0.038369 -2.685929 9 6 0 -2.315223 0.896881 -2.708065 10 1 0 -1.987819 1.866624 -2.346341 11 1 0 -3.281912 0.687594 -2.262605 12 6 0 -2.435535 0.921519 -4.211971 13 1 0 -1.546750 1.216963 -4.743515 14 6 0 -3.518785 0.595017 -4.884403 15 1 0 -4.424288 0.295370 -4.389287 16 1 0 -3.547790 0.616276 -5.957181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091899 2.092521 0.000000 5 H 2.072580 2.416189 3.042209 1.076924 0.000000 6 C 2.505221 3.486361 2.763418 1.508912 2.199104 7 H 3.225307 4.127353 3.546667 2.138749 2.522508 8 H 2.634105 3.704818 2.445740 2.138014 3.073424 9 C 3.542168 4.419694 3.829101 2.528584 2.873614 10 H 3.440695 4.251030 3.624574 2.741204 3.185681 11 H 3.918887 4.629885 4.448589 2.751825 2.668497 12 C 4.832225 5.794125 4.917251 3.863944 4.265380 13 H 5.020973 6.044263 4.870948 4.265380 4.876104 14 C 5.935919 6.851884 6.128269 4.832225 5.020973 15 H 6.128269 6.945959 6.495071 4.917251 4.870948 16 H 6.851884 7.808059 6.945959 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.156500 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084769 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 H 2.873614 3.185681 2.668497 2.199104 2.522508 14 C 3.542168 3.440695 3.918887 2.505221 3.225307 15 H 3.829101 3.624574 4.448589 2.763418 3.546667 16 H 4.419694 4.251030 4.629885 3.486361 4.127353 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072580 0.000000 15 H 2.445740 2.092521 3.042209 1.074646 0.000000 16 H 3.704818 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716445 -0.232035 2.410137 2 1 0 1.745450 -0.253294 3.482914 3 1 0 2.621948 0.067612 1.915020 4 6 0 0.633195 -0.558538 1.737704 5 1 0 -0.255590 -0.853981 2.269248 6 6 0 0.512883 -0.533899 0.233799 7 1 0 0.185479 -1.503642 -0.127926 8 1 0 1.479572 -0.324612 -0.211662 9 6 0 -0.512883 0.533899 -0.233799 10 1 0 -0.185479 1.503642 0.127926 11 1 0 -1.479572 0.324612 0.211662 12 6 0 -0.633195 0.558538 -1.737704 13 1 0 0.255590 0.853981 -2.269248 14 6 0 -1.716445 0.232035 -2.410137 15 1 0 -2.621948 -0.067612 -1.915020 16 1 0 -1.745450 0.253294 -3.482914 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053274 1.3639169 1.3466843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.396010 0.399805 0.544571 -0.040980 -0.080102 2 H 0.396010 0.466151 -0.021668 -0.051141 -0.002115 0.002628 3 H 0.399805 -0.021668 0.469531 -0.054808 0.002310 -0.001951 4 C 0.544571 -0.051141 -0.054808 5.268853 0.398238 0.273842 5 H -0.040980 -0.002115 0.002310 0.398238 0.459301 -0.040147 6 C -0.080102 0.002628 -0.001951 0.273842 -0.040147 5.462989 7 H 0.000950 -0.000059 0.000058 -0.045509 -0.000553 0.382656 8 H 0.001785 0.000055 0.002263 -0.049643 0.002211 0.391661 9 C 0.000763 -0.000070 0.000056 -0.082180 -0.000137 0.234554 10 H 0.000918 -0.000010 0.000062 0.000959 0.000209 -0.049134 11 H 0.000182 0.000000 0.000003 -0.000107 0.001403 -0.043498 12 C -0.000055 0.000001 -0.000001 0.004460 -0.000032 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000918 0.000182 -0.000055 2 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 3 H 0.000058 0.002263 0.000056 0.000062 0.000003 -0.000001 4 C -0.045509 -0.049643 -0.082180 0.000959 -0.000107 0.004460 5 H -0.000553 0.002211 -0.000137 0.000209 0.001403 -0.000032 6 C 0.382656 0.391661 0.234554 -0.049134 -0.043498 -0.082180 7 H 0.500985 -0.022574 -0.049134 0.003368 -0.001045 0.000959 8 H -0.022574 0.499274 -0.043498 -0.001045 0.002813 -0.000107 9 C -0.049134 -0.043498 5.462989 0.382656 0.391661 0.273842 10 H 0.003368 -0.001045 0.382656 0.500985 -0.022574 -0.045509 11 H -0.001045 0.002813 0.391661 -0.022574 0.499274 -0.049643 12 C 0.000959 -0.000107 0.273842 -0.045509 -0.049643 5.268853 13 H 0.000209 0.001403 -0.040147 -0.000553 0.002211 0.398238 14 C 0.000918 0.000182 -0.080102 0.000950 0.001785 0.544571 15 H 0.000062 0.000003 -0.001951 0.000058 0.002263 -0.054808 16 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H -0.000553 0.000950 0.000058 -0.000059 11 H 0.002211 0.001785 0.002263 0.000055 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.419405 2 H 0.210218 3 H 0.204339 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.228721 8 H 0.215216 9 C -0.451931 10 H 0.228721 11 H 0.215216 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4030 YY= -41.9088 ZZ= -37.8752 XY= 2.1401 XZ= -0.8425 YZ= -0.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6593 YY= -2.8464 ZZ= 1.1871 XY= 2.1401 XZ= -0.8425 YZ= -0.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.2958 YYYY= -113.1585 ZZZZ= -721.7367 XXXY= 46.8443 XXXZ= -206.8482 YYYX= 43.0863 YYYZ= 71.4025 ZZZX= -197.3923 ZZZY= 56.3474 XXYY= -90.8260 XXZZ= -183.4894 YYZZ= -166.1530 XXYZ= 28.3965 YYXZ= -84.4349 ZZXY= 19.7849 N-N= 2.130977083982D+02 E-N=-9.643706286714D+02 KE= 2.312831655134D+02 Symmetry AG KE= 1.171603307284D+02 Symmetry AU KE= 1.141228347850D+02 B after Tr= -3.405929 0.685936 -4.675686 Rot= 0.999968 0.006520 -0.002346 0.003923 Ang= 0.91 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07338042 B2=1.07464599 B3=1.31613108 B4=1.07692351 B5=1.50891154 B6=1.08555904 B7=1.08476942 B8=1.55275125 B9=1.08555904 B10=1.08476942 B11=1.50891154 B12=1.07692351 B13=1.31613108 B14=1.07464599 B15=1.07338042 A1=116.30952774 A2=121.8227346 A3=119.67965065 A4=124.8057527 A5=109.97261907 A6=109.96116942 A7=111.34878464 A8=108.3445058 A9=109.41221325 A10=111.34878464 A11=115.5065249 A12=124.8057527 A13=121.8227346 A14=121.86745604 D1=-179.81030834 D2=179.98967009 D3=-1.09209714 D4=125.22575917 D5=6.77220011 D6=-114.66878217 D7=58.93742951 D8=-58.23976234 D9=180. D10=-64.28988203 D11=114.66878217 D12=1.09209714 D13=-179.10812389 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||# opt hf /3-21g geom=connectivity||Anti Opt 1 mr308||0,1|C,-0.0858947156,0.1309 460797,-0.0641300454|H,-0.0568904335,0.1096874105,1.0086478175|H,0.819 608229,0.4305931716,-0.5592462406|C,-1.1691453608,-0.1955563225,-0.736 5623701|H,-2.0579300803,-0.4909997723,-0.2050182647|C,-1.2894573326,-0 .1709179963,-2.2404679558|H,-1.616860597,-1.1406605913,-2.6021927586|H ,-0.3227680584,0.0383692984,-2.6859287983|C,-2.3152226565,0.8968809584 ,-2.7080653775|H,-1.987819392,1.8666235533,-2.3463405747|H,-3.28191193 06,0.6875936636,-2.262604535|C,-2.4355346282,0.9215192845,-4.211970963 3|H,-1.5467499087,1.2169627343,-4.7435150686|C,-3.5187852734,0.5950168 823,-4.8844032879|H,-4.424288218,0.2953697904,-4.3892870927|H,-3.54778 95556,0.6162755515,-5.9571811509||Version=IA32W-G09RevB.01|State=1-AG| HF=-231.6925353|RMSD=3.298e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadru pole=1.2336511,-2.1162599,0.8826088,1.5910896,-0.6264075,-0.0087936|PG =CI [X(C6H10)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 11:12:12 2011.