Entering Link 1 = C:\G03W\l1.exe PID= 3976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Dec-2010 ****************************************** %chk=APPDieneOpt.chk %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- APPDieneOpt ----------- 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 H 4 B5 1 A4 3 D3 0 C 4 B6 1 A5 3 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 1 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 4 D10 0 C 9 B13 1 A12 4 D11 0 H 14 B14 9 A13 1 D12 0 H 14 B15 9 A14 1 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 120. D2 60. D3 -180. D4 -60. D5 30. D6 -180. D7 -30. D8 -150. D9 0. D10 180. D11 150. D12 180. D13 0. 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,11) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -30.0 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 180.0 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 1.008806 0.000000 -0.356667 4 6 0 -0.725963 1.257405 -0.513333 5 1 0 -0.725963 1.257405 -1.583333 6 1 0 -1.734769 1.257405 -0.156667 7 6 0 0.000000 2.514809 0.000000 8 1 0 1.054701 2.488312 0.178333 9 6 0 -0.725963 -1.257405 -0.513333 10 1 0 -1.780664 -1.230907 -0.691667 11 6 0 -0.696976 3.654886 0.225867 12 1 0 -1.751678 3.681384 0.047533 13 1 0 -0.192573 4.528538 0.582533 14 6 0 -0.028987 -2.397482 -0.739200 15 1 0 -0.533390 -3.271133 -1.095867 16 1 0 1.025715 -2.423980 -0.560867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.845902 2.545589 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 3.067328 2.708485 2.845902 11 C 3.727598 3.815302 4.075197 2.509019 3.003658 12 H 4.077159 4.203142 4.619116 2.691159 3.096368 13 H 4.569911 4.558768 4.778395 3.490808 3.959267 14 C 2.509019 3.003658 2.640315 3.727598 3.815302 15 H 3.490808 3.959267 3.691218 4.569911 4.558768 16 H 2.691159 3.096368 2.432624 4.077159 4.203142 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.732978 3.875582 4.204707 0.000000 10 H 2.545589 4.204707 4.756972 1.070000 0.000000 11 C 2.640315 1.355200 2.105120 4.967682 5.087949 12 H 2.432624 2.105120 3.052261 5.075263 4.967682 13 H 3.691218 2.105120 2.425200 5.912915 6.108749 14 C 4.075197 4.967682 5.087949 1.355200 2.105120 15 H 4.778395 5.912915 6.108749 2.105120 2.425200 16 H 4.619116 5.075263 4.967682 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 6.367042 7.052906 0.000000 15 H 7.052906 7.150461 7.985490 1.070000 0.000000 16 H 6.367042 6.734948 7.150461 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.362981 -0.628702 0.256667 2 1 0 0.362981 -0.628702 1.326667 3 1 0 1.371787 -0.628702 -0.100000 4 6 0 -0.362981 0.628702 -0.256667 5 1 0 -0.362981 0.628702 -1.326667 6 1 0 -1.371787 0.628702 0.100000 7 6 0 0.362981 1.886107 0.256667 8 1 0 1.417683 1.859609 0.435000 9 6 0 -0.362981 -1.886107 -0.256667 10 1 0 -1.417683 -1.859609 -0.435000 11 6 0 -0.333995 3.026184 0.482533 12 1 0 -1.388696 3.052682 0.304200 13 1 0 0.170408 3.899835 0.839200 14 6 0 0.333995 -3.026184 -0.482533 15 1 0 -0.170408 -3.899835 -0.839200 16 1 0 1.388696 -3.052682 -0.304200 --------------------------------------------------------------------- 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 210.9458803118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (AU) (AG) (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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.680294541 A.U. after 11 cycles Convg = 0.5558D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** 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 5.451121 0.382889 0.392744 0.235494 -0.046820 -0.044334 2 H 0.382889 0.492632 -0.022753 -0.046820 0.003303 -0.001510 3 H 0.392744 -0.022753 0.490198 -0.044334 -0.001510 0.003005 4 C 0.235494 -0.046820 -0.044334 5.451121 0.382889 0.392744 5 H -0.046820 0.003303 -0.001510 0.382889 0.492632 -0.022753 6 H -0.044334 -0.001510 0.003005 0.392744 -0.022753 0.490198 7 C -0.079870 0.000297 -0.001007 0.277539 -0.045504 -0.045351 8 H -0.002282 0.000477 0.001669 -0.032422 0.001060 0.001724 9 C 0.277539 -0.045504 -0.045351 -0.079870 0.000297 -0.001007 10 H -0.032422 0.001060 0.001724 -0.002282 0.000477 0.001669 11 C 0.002974 0.000133 0.000064 -0.085311 -0.001327 -0.000133 12 H 0.000020 0.000007 0.000001 -0.001583 0.000271 0.001584 13 H -0.000074 -0.000003 0.000001 0.002666 -0.000059 0.000062 14 C -0.085311 -0.001327 -0.000133 0.002974 0.000133 0.000064 15 H 0.002666 -0.000059 0.000062 -0.000074 -0.000003 0.000001 16 H -0.001583 0.000271 0.001584 0.000020 0.000007 0.000001 7 8 9 10 11 12 1 C -0.079870 -0.002282 0.277539 -0.032422 0.002974 0.000020 2 H 0.000297 0.000477 -0.045504 0.001060 0.000133 0.000007 3 H -0.001007 0.001669 -0.045351 0.001724 0.000064 0.000001 4 C 0.277539 -0.032422 -0.079870 -0.002282 -0.085311 -0.001583 5 H -0.045504 0.001060 0.000297 0.000477 -0.001327 0.000271 6 H -0.045351 0.001724 -0.001007 0.001669 -0.000133 0.001584 7 C 5.278820 0.398196 0.004563 0.000020 0.540405 -0.054113 8 H 0.398196 0.446657 0.000020 0.000001 -0.038773 0.001977 9 C 0.004563 0.000020 5.278820 0.398196 -0.000074 0.000000 10 H 0.000020 0.000001 0.398196 0.446657 0.000000 0.000000 11 C 0.540405 -0.038773 -0.000074 0.000000 5.213514 0.400332 12 H -0.054113 0.001977 0.000000 0.000000 0.400332 0.463262 13 H -0.051049 -0.001300 0.000000 0.000000 0.393662 -0.018968 14 C -0.000074 0.000000 0.540405 -0.038773 0.000000 0.000000 15 H 0.000000 0.000000 -0.051049 -0.001300 0.000000 0.000000 16 H 0.000000 0.000000 -0.054113 0.001977 0.000000 0.000000 13 14 15 16 1 C -0.000074 -0.085311 0.002666 -0.001583 2 H -0.000003 -0.001327 -0.000059 0.000271 3 H 0.000001 -0.000133 0.000062 0.001584 4 C 0.002666 0.002974 -0.000074 0.000020 5 H -0.000059 0.000133 -0.000003 0.000007 6 H 0.000062 0.000064 0.000001 0.000001 7 C -0.051049 -0.000074 0.000000 0.000000 8 H -0.001300 0.000000 0.000000 0.000000 9 C 0.000000 0.540405 -0.051049 -0.054113 10 H 0.000000 -0.038773 -0.001300 0.001977 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.393662 0.400332 15 H 0.000000 0.393662 0.465117 -0.018968 16 H 0.000000 0.400332 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 2 H 0.000000 3 H 0.000000 4 C 0.008190 5 H 0.000000 6 H 0.000000 7 C 0.000122 8 H 0.000000 9 C 0.000122 10 H 0.000000 11 C -0.008312 12 H 0.000000 13 H 0.000000 14 C -0.008312 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 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= -36.0612 YY= -39.6302 ZZ= -41.9438 XY= -0.0187 XZ= 0.9602 YZ= 1.2239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1505 YY= -0.4185 ZZ= -2.7320 XY= -0.0187 XZ= 0.9602 YZ= 1.2239 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= -100.9970 YYYY= -1079.0914 ZZZZ= -91.7933 XXXY= 23.8264 XXXZ= -3.1426 YYYX= 27.9806 YYYZ= -35.5223 ZZZX= -2.0488 ZZZY= -86.0890 XXYY= -191.8041 XXZZ= -34.8694 YYZZ= -219.1195 XXYZ= -22.4169 YYXZ= 6.8617 ZZXY= 12.0235 N-N= 2.109458803118D+02 E-N=-9.599511009848D+02 KE= 2.311246842134D+02 Symmetry AG KE= 1.171338531147D+02 Symmetry AU KE= 1.139908310987D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031276500 -0.010924579 -0.017106510 2 1 0.000811135 0.001112058 0.010930384 3 1 0.009244903 -0.001653212 -0.001264345 4 6 0.031276500 0.010924579 0.017106510 5 1 -0.000811135 -0.001112058 -0.010930384 6 1 -0.009244903 0.001653212 0.001264345 7 6 -0.048823467 0.036892242 0.001092842 8 1 0.003095740 -0.003539502 -0.001665843 9 6 0.048823467 -0.036892242 -0.001092842 10 1 -0.003095740 0.003539502 0.001665843 11 6 0.034707248 -0.041569210 -0.005863181 12 1 -0.002284334 0.004477501 0.001522752 13 1 -0.003610443 0.004572979 0.000348865 14 6 -0.034707248 0.041569210 0.005863181 15 1 0.003610443 -0.004572979 -0.000348865 16 1 0.002284334 -0.004477501 -0.001522752 ------------------------------------------------------------------- Cartesian Forces: Max 0.048823467 RMS 0.018709221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840189 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) Second derivative matrix not updated -- first step. 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52786240D-02. 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)= 0.00000093 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 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 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D3 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D4 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D7 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D8 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D11 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D12 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D13 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D14 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D15 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D16 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D17 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D18 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D19 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D20 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D21 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D22 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D23 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D24 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D25 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D26 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D29 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.091128 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 -0.015063 -0.014317 0.004071 2 1 0 -0.035648 -0.006571 1.088772 3 1 0 1.018070 -0.018950 -0.318989 4 6 0 -0.710899 1.271722 -0.517405 5 1 0 -0.690315 1.263976 -1.602105 6 1 0 -1.744033 1.276355 -0.194345 7 6 0 -0.044067 2.545885 -0.011569 8 1 0 1.018085 2.507619 0.142198 9 6 0 -0.681896 -1.288480 -0.501765 10 1 0 -1.744048 -1.250215 -0.655531 11 6 0 -0.691139 3.663293 0.233665 12 1 0 -1.753217 3.726860 0.095756 13 1 0 -0.178897 4.540172 0.579899 14 6 0 -0.034824 -2.405889 -0.746998 15 1 0 -0.547066 -3.282767 -1.093232 16 1 0 1.027254 -2.469455 -0.609089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166688 0.000000 5 H 2.160972 3.046917 2.492161 1.084924 0.000000 6 H 2.166688 2.492161 3.053288 1.082476 1.758484 7 C 2.560414 2.779542 2.793031 1.524476 2.142600 8 H 2.728853 2.885743 2.568316 2.225288 2.740050 9 C 1.524476 2.142600 2.129553 2.560414 2.779542 10 H 2.225288 2.740050 3.042790 2.728853 2.885743 11 C 3.746279 3.824759 4.097040 2.506813 3.021056 12 H 4.126256 4.227840 4.677941 2.736804 3.174632 13 H 4.593668 4.577373 4.798575 3.488534 3.969402 14 C 2.506813 3.021056 2.643720 3.746279 3.824759 15 H 3.488534 3.969402 3.701568 4.593668 4.577373 16 H 2.736804 3.174632 2.467634 4.126256 4.227840 6 7 8 9 10 6 H 0.000000 7 C 2.129553 0.000000 8 H 3.042790 1.073907 0.000000 9 C 2.793031 3.917841 4.208919 0.000000 10 H 2.568316 4.208919 4.731497 1.073907 0.000000 11 C 2.643720 1.314322 2.065283 5.006097 5.103122 12 H 2.467634 2.080243 3.028006 5.163177 5.033467 13 H 3.701568 2.084512 2.399087 5.949470 6.124097 14 C 4.097040 5.006097 5.103122 1.314322 2.065283 15 H 4.798575 5.949470 6.124097 2.084512 2.399087 16 H 4.677941 5.163177 5.033467 2.080243 3.028006 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 7.073130 7.211336 8.008326 1.072933 0.000000 16 H 6.424462 6.828041 7.211336 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.347918 -0.643020 0.260738 2 1 0 0.327333 -0.635274 1.345439 3 1 0 1.381052 -0.647653 -0.062322 4 6 0 -0.347918 0.643020 -0.260738 5 1 0 -0.327333 0.635274 -1.345439 6 1 0 -1.381052 0.647653 0.062322 7 6 0 0.318914 1.917183 0.245098 8 1 0 1.381067 1.878917 0.398864 9 6 0 -0.318914 -1.917183 -0.245098 10 1 0 -1.381067 -1.878917 -0.398864 11 6 0 -0.328157 3.034591 0.490332 12 1 0 -1.390235 3.098157 0.352423 13 1 0 0.184084 3.911469 0.836566 14 6 0 0.328157 -3.034591 -0.490332 15 1 0 -0.184084 -3.911469 -0.836566 16 1 0 1.390235 -3.098157 -0.352423 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162850 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 211.2487308999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006032088 -0.001325993 -0.003562797 2 1 0.000479321 0.000638797 0.000865853 3 1 0.002230284 0.001146387 0.002058275 4 6 0.006032088 0.001325993 0.003562797 5 1 -0.000479321 -0.000638797 -0.000865853 6 1 -0.002230284 -0.001146387 -0.002058275 7 6 -0.002094663 -0.006036068 -0.001221863 8 1 0.002192260 -0.001322820 -0.001499092 9 6 0.002094663 0.006036068 0.001221863 10 1 -0.002192260 0.001322820 0.001499092 11 6 0.000971826 -0.001009130 0.000974453 12 1 -0.001286521 0.002895947 0.000904164 13 1 -0.001813796 0.001181357 -0.000270399 14 6 -0.000971826 0.001009130 -0.000974453 15 1 0.001813796 -0.001181357 0.000270399 16 1 0.001286521 -0.002895947 -0.000904164 ------------------------------------------------------------------- Cartesian Forces: Max 0.006036068 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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) Update second derivatives using D2CorX and points 1 2 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 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 0.606471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53124875D-03. Quartic linear search produced a step of 0.05130. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06691858 RMS(Int)= 0.00168452 Iteration 2 RMS(Cart)= 0.00228346 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R2 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R3 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R4 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R5 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R6 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R7 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R8 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R9 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R10 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R11 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R12 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R13 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R14 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R15 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 A1 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A2 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A3 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A4 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A5 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A6 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A7 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A8 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A9 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A10 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A11 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A12 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A13 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A14 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A15 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A16 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A17 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A18 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A19 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A20 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A21 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A22 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A23 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A24 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D3 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D4 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D7 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D8 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.54206 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D11 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D12 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D13 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D14 -0.56894 -0.00090 -0.00233 -0.12332 -0.12563 -0.69456 D15 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D16 0.56894 0.00090 0.00233 0.12332 0.12563 0.69456 D17 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D18 -1.54206 0.00108 0.00147 0.12711 0.12856 -1.41351 D19 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D20 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D21 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D22 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D23 -3.13082 0.00041 0.00055 0.01383 0.01442 -3.11639 D24 -3.13337 0.00006 0.00042 -0.00128 -0.00089 -3.13427 D25 0.00542 0.00018 0.00028 0.00223 0.00247 0.00789 D26 3.13082 -0.00041 -0.00055 -0.01383 -0.01442 3.11639 D27 -0.01357 -0.00028 -0.00070 -0.01033 -0.01106 -0.02463 D28 -0.00542 -0.00018 -0.00028 -0.00223 -0.00247 -0.00789 D29 3.13337 -0.00006 -0.00042 0.00128 0.00089 3.13427 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.194982 0.001800 NO RMS Displacement 0.067067 0.001200 NO Predicted change in Energy=-1.484856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035090 -0.006153 0.039525 2 1 0 -0.114259 0.033626 1.122902 3 1 0 1.019468 -0.017871 -0.215809 4 6 0 -0.690873 1.263557 -0.552858 5 1 0 -0.611704 1.223779 -1.636236 6 1 0 -1.745431 1.275276 -0.297525 7 6 0 -0.040470 2.536547 -0.047364 8 1 0 1.031748 2.510584 0.044273 9 6 0 -0.685493 -1.279142 -0.465970 10 1 0 -1.757711 -1.253179 -0.557606 11 6 0 -0.691278 3.637254 0.256548 12 1 0 -1.761636 3.698869 0.183982 13 1 0 -0.180293 4.520333 0.589331 14 6 0 -0.034685 -2.379849 -0.769881 15 1 0 -0.545670 -3.262929 -1.102664 16 1 0 1.035673 -2.441464 -0.697315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086995 0.000000 3 H 1.085092 1.755032 0.000000 4 C 1.546975 2.157171 2.163545 0.000000 5 H 2.157171 3.045777 2.493999 1.086995 0.000000 6 H 2.163545 2.493999 3.053453 1.085092 1.755032 7 C 2.544189 2.763980 2.770721 1.516263 2.138734 8 H 2.733519 2.934637 2.541826 2.208860 2.679722 9 C 1.516263 2.138734 2.135481 2.544189 2.763980 10 H 2.208860 2.679722 3.058682 2.733519 2.934637 11 C 3.708381 3.750954 4.063215 2.507902 3.068195 12 H 4.090111 4.126673 4.659241 2.760473 3.280489 13 H 4.562066 4.518806 4.762665 3.488822 4.000817 14 C 2.507902 3.068195 2.645217 3.708381 3.750954 15 H 3.488822 4.000817 3.710332 4.562066 4.518806 16 H 2.760473 3.280489 2.471014 4.090111 4.126673 6 7 8 9 10 6 H 0.000000 7 C 2.135481 0.000000 8 H 3.058682 1.076440 0.000000 9 C 2.770721 3.892399 4.191812 0.000000 10 H 2.541826 4.191812 4.723267 1.076440 0.000000 11 C 2.645217 1.314332 2.069605 4.969207 5.071140 12 H 2.471014 2.089719 3.038837 5.134308 5.007269 13 H 3.710332 2.088142 2.409404 5.916317 6.094027 14 C 4.063215 4.969207 5.071140 1.314332 2.069605 15 H 4.762665 5.916317 6.094027 2.088142 2.409404 16 H 4.659241 5.134308 5.007269 2.089719 3.038837 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073164 1.827500 0.000000 14 C 6.139234 6.390855 7.034286 0.000000 15 H 7.034286 7.183360 7.973426 1.073164 0.000000 16 H 6.390855 6.804800 7.183360 1.074582 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.327891 -0.634855 0.296191 2 1 0 0.248722 -0.595077 1.379569 3 1 0 1.382449 -0.646574 0.040858 4 6 0 -0.327891 0.634855 -0.296191 5 1 0 -0.248722 0.595077 -1.379569 6 1 0 -1.382449 0.646574 -0.040858 7 6 0 0.322512 1.907845 0.209303 8 1 0 1.394730 1.881881 0.300939 9 6 0 -0.322512 -1.907845 -0.209303 10 1 0 -1.394730 -1.881881 -0.300939 11 6 0 -0.328297 3.008551 0.513214 12 1 0 -1.398654 3.070166 0.440649 13 1 0 0.182689 3.891631 0.845998 14 6 0 0.328297 -3.008551 -0.513214 15 1 0 -0.182689 -3.891631 -0.845998 16 1 0 1.398654 -3.070166 -0.440649 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7746176 1.3030734 1.2633680 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 211.7678409505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.690134001 A.U. after 11 cycles Convg = 0.2928D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733849 -0.001213219 -0.000951365 2 1 -0.000253867 0.000352170 -0.000267537 3 1 0.000281548 0.000057383 0.001396364 4 6 0.000733849 0.001213219 0.000951365 5 1 0.000253867 -0.000352170 0.000267537 6 1 -0.000281548 -0.000057383 -0.001396364 7 6 0.000313735 -0.003673836 -0.001595055 8 1 0.000458543 0.000053456 -0.001134985 9 6 -0.000313735 0.003673836 0.001595055 10 1 -0.000458543 -0.000053456 0.001134985 11 6 -0.000848924 0.000975261 0.001396281 12 1 -0.000033336 0.000657165 0.000165241 13 1 -0.000455140 0.000269779 0.000258222 14 6 0.000848924 -0.000975261 -0.001396281 15 1 0.000455140 -0.000269779 -0.000258222 16 1 0.000033336 -0.000657165 -0.000165241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673836 RMS 0.001066093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676036 RMS 0.000764012 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.13D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 1.38657. Iteration 1 RMS(Cart)= 0.09323369 RMS(Int)= 0.00325766 Iteration 2 RMS(Cart)= 0.00434887 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R2 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R3 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R4 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R5 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R6 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R7 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R8 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R9 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R10 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R11 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R12 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R13 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R14 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R15 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 A1 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A2 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A3 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A4 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A5 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A6 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A7 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A8 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A9 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A10 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A11 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A12 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A13 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A14 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A15 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A16 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A17 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A18 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A19 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A20 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A21 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A22 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A23 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A24 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D3 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D4 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D7 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D8 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D11 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 D12 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D13 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D14 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D15 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30542 D16 0.69456 0.00063 0.17419 0.00000 0.17410 0.86866 D17 -2.46375 0.00079 0.15825 0.00000 0.15833 -2.30542 D18 -1.41351 0.00072 0.17826 0.00000 0.17820 -1.23531 D19 1.71137 0.00087 0.16232 0.00000 0.16242 1.87379 D20 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D21 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17688 D22 0.02463 -0.00012 0.01533 0.00000 0.01545 0.04008 D23 -3.11639 -0.00025 0.02000 0.00000 0.02011 -3.09628 D24 -3.13427 0.00004 -0.00124 0.00000 -0.00135 -3.13562 D25 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 D26 3.11639 0.00025 -0.02000 0.00000 -0.02011 3.09628 D27 -0.02463 0.00012 -0.01533 0.00000 -0.01545 -0.04008 D28 -0.00789 0.00009 -0.00342 0.00000 -0.00331 -0.01120 D29 3.13427 -0.00004 0.00124 0.00000 0.00135 3.13562 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.271259 0.001800 NO RMS Displacement 0.093504 0.001200 NO Predicted change in Energy=-1.151654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065095 0.007402 0.086410 2 1 0 -0.225590 0.092079 1.161064 3 1 0 1.011871 -0.009301 -0.072265 4 6 0 -0.660868 1.250003 -0.599744 5 1 0 -0.500373 1.165326 -1.674397 6 1 0 -1.737834 1.266706 -0.441068 7 6 0 -0.035384 2.522407 -0.095360 8 1 0 1.044553 2.519109 -0.090989 9 6 0 -0.690579 -1.265002 -0.417973 10 1 0 -1.770516 -1.261704 -0.422344 11 6 0 -0.688385 3.597028 0.287111 12 1 0 -1.763831 3.650414 0.306490 13 1 0 -0.183344 4.491151 0.599915 14 6 0 -0.037578 -2.339624 -0.800444 15 1 0 -0.542619 -3.233746 -1.113248 16 1 0 1.037868 -2.393009 -0.819823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089866 0.000000 3 H 1.088720 1.750053 0.000000 4 C 1.539419 2.151905 2.159198 0.000000 5 H 2.151905 3.044208 2.496689 1.089866 0.000000 6 H 2.159198 2.496689 3.053701 1.088720 1.750053 7 C 2.521740 2.742494 2.739858 1.504874 2.133364 8 H 2.751629 3.011872 2.528691 2.185846 2.593590 9 C 1.504874 2.133364 2.143510 2.521740 2.742494 10 H 2.185846 2.593590 3.071278 2.751629 3.011872 11 C 3.648861 3.641791 4.003203 2.509143 3.129863 12 H 4.025627 3.969664 4.608849 2.792805 3.419927 13 H 4.514607 4.434919 4.704725 3.488876 4.041549 14 C 2.509143 3.129863 2.657440 3.648861 3.641791 15 H 3.488876 4.041549 3.727886 4.514607 4.434919 16 H 2.792805 3.419927 2.498316 4.025627 3.969664 6 7 8 9 10 6 H 0.000000 7 C 2.143510 0.000000 8 H 3.071278 1.079951 0.000000 9 C 2.739858 3.857178 4.175775 0.000000 10 H 2.528691 4.175775 4.725353 1.079951 0.000000 11 C 2.657440 1.314346 2.075559 4.912890 5.028083 12 H 2.498316 2.102715 3.053664 5.083112 4.965898 13 H 3.727886 2.093144 2.423640 5.867425 6.054707 14 C 4.003203 4.912890 5.028083 1.314346 2.075559 15 H 4.704725 5.867425 6.054707 2.093144 2.423640 16 H 4.608849 5.083112 4.965898 2.102715 3.053664 11 12 13 14 15 11 C 0.000000 12 H 1.076944 0.000000 13 H 1.073484 1.814077 0.000000 14 C 6.070433 6.331335 6.974363 0.000000 15 H 6.974363 7.134331 7.920735 1.073484 0.000000 16 H 6.331335 6.755817 7.134331 1.076944 1.814077 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.297887 -0.621300 0.343077 2 1 0 0.137392 -0.536623 1.417730 3 1 0 1.374852 -0.638004 0.184402 4 6 0 -0.297887 0.621300 -0.343077 5 1 0 -0.137392 0.536623 -1.417730 6 1 0 -1.374852 0.638004 -0.184402 7 6 0 0.327597 1.893704 0.161306 8 1 0 1.407535 1.890406 0.165678 9 6 0 -0.327597 -1.893704 -0.161306 10 1 0 -1.407535 -1.890406 -0.165678 11 6 0 -0.325404 2.968326 0.543778 12 1 0 -1.400849 3.021712 0.563156 13 1 0 0.179638 3.862449 0.856582 14 6 0 0.325404 -2.968326 -0.543778 15 1 0 -0.179638 -3.862449 -0.856582 16 1 0 1.400849 -3.021712 -0.563156 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492395 1.3261756 1.2944955 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 212.5428866509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.691114318 A.U. after 11 cycles Convg = 0.3956D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006495849 -0.000339055 0.003302951 2 1 -0.000979985 -0.000254099 -0.002078627 3 1 -0.002236201 -0.001344308 -0.000007370 4 6 -0.006495849 0.000339055 -0.003302951 5 1 0.000979985 0.000254099 0.002078627 6 1 0.002236201 0.001344308 0.000007370 7 6 0.003855811 0.000621928 -0.003015736 8 1 -0.001844271 0.001786987 0.000075815 9 6 -0.003855811 -0.000621928 0.003015736 10 1 0.001844271 -0.001786987 -0.000075815 11 6 -0.003272556 0.003587936 0.002350574 12 1 0.001457553 -0.002304022 -0.001403173 13 1 0.001605100 -0.000962736 0.000844818 14 6 0.003272556 -0.003587936 -0.002350574 15 1 -0.001605100 0.000962736 -0.000844818 16 1 -0.001457553 0.002304022 0.001403173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495849 RMS 0.002407021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393591 RMS 0.001462396 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00172 0.00237 0.00237 0.01274 0.01336 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03969 Eigenvalues --- 0.04002 0.05323 0.05336 0.09070 0.09155 Eigenvalues --- 0.12697 0.12745 0.15445 0.15995 0.16000 Eigenvalues --- 0.16000 0.16007 0.16121 0.20851 0.21934 Eigenvalues --- 0.22001 0.23411 0.27609 0.28519 0.30300 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37421 Eigenvalues --- 0.53930 0.595181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66233494D-03. Quartic linear search produced a step of 0.02922. Iteration 1 RMS(Cart)= 0.07976126 RMS(Int)= 0.00231304 Iteration 2 RMS(Cart)= 0.00364247 RMS(Int)= 0.00009581 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R2 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R3 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92311 R4 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R5 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R6 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R7 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R8 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R9 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R10 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R11 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R12 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R13 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R14 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R15 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 A1 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A2 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A3 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A4 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A5 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A6 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A7 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A8 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A9 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A10 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A11 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A12 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A13 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A14 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A15 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A16 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A17 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A18 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A19 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A20 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A21 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A22 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A23 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A24 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D3 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D4 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00636 D7 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D8 1.00145 0.00055 -0.00062 0.00554 0.00492 1.00636 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11327 D11 -1.87379 -0.00077 -0.00475 -0.16118 -0.16601 -2.03980 D12 -2.99721 -0.00039 -0.00535 -0.11732 -0.12258 -3.11980 D13 0.17688 -0.00114 -0.00489 -0.16160 -0.16656 0.01032 D14 -0.86866 -0.00002 -0.00509 -0.11630 -0.12132 -0.98998 D15 2.30542 -0.00077 -0.00463 -0.16059 -0.16529 2.14013 D16 0.86866 0.00002 0.00509 0.11630 0.12132 0.98998 D17 -2.30542 0.00077 0.00463 0.16059 0.16529 -2.14013 D18 -1.23531 0.00002 0.00521 0.11690 0.12204 -1.11327 D19 1.87379 0.00077 0.00475 0.16118 0.16601 2.03980 D20 2.99721 0.00039 0.00535 0.11732 0.12258 3.11980 D21 -0.17688 0.00114 0.00489 0.16160 0.16656 -0.01032 D22 0.04008 -0.00090 0.00045 -0.03675 -0.03619 0.00389 D23 -3.09628 -0.00138 0.00059 -0.05116 -0.05046 3.13644 D24 -3.13562 -0.00005 -0.00004 0.01002 0.00987 -3.12575 D25 0.01120 -0.00054 0.00010 -0.00440 -0.00441 0.00679 D26 3.09628 0.00138 -0.00059 0.05116 0.05046 -3.13644 D27 -0.04008 0.00090 -0.00045 0.03675 0.03619 -0.00389 D28 -0.01120 0.00054 -0.00010 0.00440 0.00441 -0.00679 D29 3.13562 0.00005 0.00004 -0.01002 -0.00987 3.12575 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.212607 0.001800 NO RMS Displacement 0.080176 0.001200 NO Predicted change in Energy=-1.044259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092870 0.015483 0.129577 2 1 0 -0.311766 0.145881 1.186750 3 1 0 0.987638 -0.029130 0.029039 4 6 0 -0.633093 1.241922 -0.642911 5 1 0 -0.414197 1.111523 -1.700084 6 1 0 -1.713601 1.286535 -0.542373 7 6 0 -0.015405 2.530182 -0.159726 8 1 0 1.061037 2.566736 -0.203496 9 6 0 -0.710558 -1.272777 -0.353608 10 1 0 -1.787000 -1.309331 -0.309837 11 6 0 -0.682837 3.565111 0.304919 12 1 0 -1.755330 3.568153 0.380466 13 1 0 -0.188070 4.457091 0.640141 14 6 0 -0.043126 -2.307706 -0.818252 15 1 0 -0.537893 -3.199687 -1.153474 16 1 0 1.029367 -2.310748 -0.893799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087444 0.000000 3 H 1.086092 1.749106 0.000000 4 C 1.546846 2.156900 2.166531 0.000000 5 H 2.156900 3.045778 2.501219 1.087444 0.000000 6 H 2.166531 2.501219 3.058460 1.086092 1.749106 7 C 2.532471 2.754218 2.755323 1.508184 2.131744 8 H 2.819811 3.110934 2.607294 2.195061 2.556117 9 C 1.508184 2.131744 2.139380 2.532471 2.754218 10 H 2.195061 2.556117 3.074470 2.819811 3.110934 11 C 3.602592 3.550557 3.973055 2.509594 3.179983 12 H 3.930418 3.800778 4.537380 2.778141 3.487456 13 H 4.471870 4.347484 4.677811 3.490212 4.089084 14 C 2.509594 3.179983 2.640508 3.602592 3.550557 15 H 3.490212 4.089084 3.711874 4.471870 4.347484 16 H 2.778141 3.487456 2.461535 3.930418 3.800778 6 7 8 9 10 6 H 0.000000 7 C 2.139380 0.000000 8 H 3.074470 1.077952 0.000000 9 C 2.755323 3.870831 4.231187 0.000000 10 H 2.607294 4.231187 4.811083 1.077952 0.000000 11 C 2.640508 1.316221 2.072761 4.882580 5.035602 12 H 2.461535 2.096790 3.045615 5.006498 4.926192 13 H 3.711874 2.093461 2.417734 5.838829 6.058932 14 C 3.973055 4.882580 5.035602 1.316221 2.072761 15 H 4.677811 5.838829 6.058932 2.093461 2.417734 16 H 4.537380 5.006498 4.926192 2.096790 3.045615 11 12 13 14 15 11 C 0.000000 12 H 1.075154 0.000000 13 H 1.073684 1.820424 0.000000 14 C 6.013379 6.236529 6.921734 0.000000 15 H 6.921734 7.045479 7.871828 1.073684 0.000000 16 H 6.236529 6.628708 7.045479 1.075154 1.820424 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.270111 -0.613220 0.386244 2 1 0 0.051216 -0.482821 1.443417 3 1 0 1.350619 -0.657833 0.285706 4 6 0 -0.270111 0.613220 -0.386244 5 1 0 -0.051216 0.482821 -1.443417 6 1 0 -1.350619 0.657833 -0.285706 7 6 0 0.347577 1.901480 0.096941 8 1 0 1.424019 1.938033 0.053171 9 6 0 -0.347577 -1.901480 -0.096941 10 1 0 -1.424019 -1.938033 -0.053171 11 6 0 -0.319856 2.936409 0.561585 12 1 0 -1.392348 2.939451 0.637132 13 1 0 0.174911 3.828389 0.896808 14 6 0 0.319856 -2.936409 -0.561585 15 1 0 -0.174911 -3.828389 -0.896808 16 1 0 1.392348 -2.939451 -0.637132 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538536 1.3394092 1.3161624 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 212.6060642697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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) (AG) (AU) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692217946 A.U. after 11 cycles Convg = 0.3782D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002878878 -0.000992889 0.003138573 2 1 -0.000493948 0.000760485 -0.000814401 3 1 -0.000694850 -0.000358676 -0.000360903 4 6 -0.002878878 0.000992889 -0.003138573 5 1 0.000493948 -0.000760485 0.000814401 6 1 0.000694850 0.000358676 0.000360903 7 6 0.001262017 0.000021956 0.001288078 8 1 -0.000594815 0.000645443 -0.000636539 9 6 -0.001262017 -0.000021956 -0.001288078 10 1 0.000594815 -0.000645443 0.000636539 11 6 -0.000747879 0.000105498 0.001384472 12 1 0.000283836 -0.000710216 -0.000888638 13 1 0.000597558 -0.000372455 -0.000379790 14 6 0.000747879 -0.000105498 -0.001384472 15 1 -0.000597558 0.000372455 0.000379790 16 1 -0.000283836 0.000710216 0.000888638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138573 RMS 0.001123267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001184016 RMS 0.000577150 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.06D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.01263 0.01462 Eigenvalues --- 0.02637 0.02681 0.02682 0.02942 0.03921 Eigenvalues --- 0.04000 0.05109 0.05329 0.09095 0.09473 Eigenvalues --- 0.12073 0.12705 0.13784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16079 0.20547 0.21947 Eigenvalues --- 0.22000 0.24034 0.27751 0.28519 0.30341 Eigenvalues --- 0.36428 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37454 Eigenvalues --- 0.53930 0.596631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72994854D-04. Quartic linear search produced a step of 0.47763. Iteration 1 RMS(Cart)= 0.07648864 RMS(Int)= 0.00210100 Iteration 2 RMS(Cart)= 0.00279080 RMS(Int)= 0.00006163 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R2 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R3 2.92311 0.00113 0.00670 0.00169 0.00839 2.93151 R4 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R5 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R6 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R7 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R8 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R9 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R10 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R11 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R12 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R13 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R14 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R15 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 A1 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A2 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A3 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A4 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A5 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A6 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A7 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A8 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A9 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A10 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A11 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A12 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A13 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A14 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A15 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A16 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A17 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A18 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A19 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A20 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A21 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 A22 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A23 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A24 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D3 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D4 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00636 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D7 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D8 1.00636 0.00050 0.00235 0.00982 0.01217 1.01854 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.11327 -0.00079 -0.05829 -0.09905 -0.15733 0.95594 D11 -2.03980 -0.00061 -0.07929 -0.06692 -0.14626 -2.18606 D12 -3.11980 -0.00001 -0.05855 -0.08414 -0.14267 3.02072 D13 0.01032 0.00017 -0.07955 -0.05201 -0.13160 -0.12128 D14 -0.98998 -0.00027 -0.05794 -0.09383 -0.15172 -1.14170 D15 2.14013 -0.00009 -0.07895 -0.06170 -0.14064 1.99949 D16 0.98998 0.00027 0.05794 0.09383 0.15172 1.14170 D17 -2.14013 0.00009 0.07895 0.06170 0.14064 -1.99949 D18 -1.11327 0.00079 0.05829 0.09905 0.15733 -0.95594 D19 2.03980 0.00061 0.07929 0.06692 0.14626 2.18606 D20 3.11980 0.00001 0.05855 0.08414 0.14267 -3.02072 D21 -0.01032 -0.00017 0.07955 0.05201 0.13160 0.12128 D22 0.00389 -0.00036 -0.01729 -0.00356 -0.02081 -0.01692 D23 3.13644 0.00024 -0.02410 0.03172 0.00766 -3.13909 D24 -3.12575 -0.00055 0.00471 -0.03701 -0.03234 3.12509 D25 0.00679 0.00005 -0.00211 -0.00173 -0.00387 0.00292 D26 -3.13644 -0.00024 0.02410 -0.03172 -0.00766 3.13909 D27 -0.00389 0.00036 0.01729 0.00356 0.02081 0.01692 D28 -0.00679 -0.00005 0.00211 0.00173 0.00387 -0.00292 D29 3.12575 0.00055 -0.00471 0.03701 0.03234 -3.12509 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.206118 0.001800 NO RMS Displacement 0.076735 0.001200 NO Predicted change in Energy=-3.946555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120919 0.026461 0.167989 2 1 0 -0.399331 0.202417 1.202636 3 1 0 0.960646 -0.037349 0.123253 4 6 0 -0.605044 1.230944 -0.681322 5 1 0 -0.326632 1.054988 -1.715969 6 1 0 -1.686609 1.294754 -0.636586 7 6 0 0.002805 2.525358 -0.199118 8 1 0 1.070091 2.609192 -0.312569 9 6 0 -0.728768 -1.267953 -0.314215 10 1 0 -1.796054 -1.351787 -0.200764 11 6 0 -0.673786 3.520244 0.332974 12 1 0 -1.740911 3.479089 0.448537 13 1 0 -0.191283 4.422309 0.658192 14 6 0 -0.052177 -2.262840 -0.846307 15 1 0 -0.534680 -3.164904 -1.171525 16 1 0 1.014948 -2.221684 -0.961871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085803 0.000000 3 H 1.084369 1.752738 0.000000 4 C 1.551286 2.156267 2.169630 0.000000 5 H 2.156267 3.041450 2.496603 1.085803 0.000000 6 H 2.169630 2.496603 3.059381 1.084369 1.752738 7 C 2.528748 2.742751 2.754787 1.509142 2.138073 8 H 2.884431 3.201189 2.684418 2.200369 2.517125 9 C 1.509142 2.138073 2.135389 2.528748 2.742751 10 H 2.200369 2.517125 3.071177 2.884431 3.201189 11 C 3.541103 3.440874 3.920691 2.504879 3.224310 12 H 3.824098 3.620094 4.446297 2.760603 3.544226 13 H 4.423656 4.259952 4.636987 3.485729 4.122355 14 C 2.504879 3.224310 2.630336 3.541103 3.440874 15 H 3.485729 4.122355 3.700548 4.423656 4.259952 16 H 2.760603 3.544226 2.439623 3.824098 3.620094 6 7 8 9 10 6 H 0.000000 7 C 2.135389 0.000000 8 H 3.071177 1.076568 0.000000 9 C 2.754787 3.864927 4.274126 0.000000 10 H 2.684418 4.274126 4.890464 1.076568 0.000000 11 C 2.630336 1.315559 2.070712 4.832051 5.028027 12 H 2.439623 2.090360 3.039364 4.913312 4.874628 13 H 3.700548 2.090711 2.412640 5.797720 6.054195 14 C 3.920691 4.832051 5.028027 1.315559 2.070712 15 H 4.636987 5.797720 6.054195 2.090711 2.412640 16 H 4.446297 4.913312 4.874628 2.090360 3.039364 11 12 13 14 15 11 C 0.000000 12 H 1.074153 0.000000 13 H 1.073451 1.826189 0.000000 14 C 5.934742 6.123576 6.853764 0.000000 15 H 6.853764 6.944223 7.812272 1.073451 0.000000 16 H 6.123576 6.487127 6.944223 1.074153 1.826189 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.242063 -0.602242 0.424656 2 1 0 -0.036349 -0.426286 1.459303 3 1 0 1.323628 -0.666051 0.379919 4 6 0 -0.242063 0.602242 -0.424656 5 1 0 0.036349 0.426286 -1.459303 6 1 0 -1.323628 0.666051 -0.379919 7 6 0 0.365787 1.896656 0.057548 8 1 0 1.433072 1.980490 -0.055902 9 6 0 -0.365787 -1.896656 -0.057548 10 1 0 -1.433072 -1.980490 0.055902 11 6 0 -0.310805 2.891542 0.589641 12 1 0 -1.377930 2.850386 0.705204 13 1 0 0.171699 3.793607 0.914858 14 6 0 0.310805 -2.891542 -0.589641 15 1 0 -0.171699 -3.793607 -0.914858 16 1 0 1.377930 -2.850386 -0.705204 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9224974 1.3639497 1.3466052 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 213.1272244356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692484773 A.U. after 11 cycles Convg = 0.3140D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304480 -0.000815563 -0.000109875 2 1 0.000079124 0.000029009 -0.000195581 3 1 0.000319551 0.000445701 -0.000010754 4 6 0.000304480 0.000815563 0.000109875 5 1 -0.000079124 -0.000029009 0.000195581 6 1 -0.000319551 -0.000445701 0.000010754 7 6 0.000389218 0.000093785 -0.001512481 8 1 0.000387612 -0.000514679 0.000507266 9 6 -0.000389218 -0.000093785 0.001512481 10 1 -0.000387612 0.000514679 -0.000507266 11 6 -0.000143353 0.000679575 -0.000765183 12 1 -0.000319959 0.000156633 0.000651558 13 1 -0.000234487 -0.000201227 0.000603448 14 6 0.000143353 -0.000679575 0.000765183 15 1 0.000234487 0.000201227 -0.000603448 16 1 0.000319959 -0.000156633 -0.000651558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512481 RMS 0.000512975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037194 RMS 0.000343930 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 6.76D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01575 Eigenvalues --- 0.02681 0.02682 0.02684 0.03340 0.04078 Eigenvalues --- 0.04082 0.05151 0.05361 0.08982 0.09233 Eigenvalues --- 0.12310 0.12630 0.13829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.20460 0.21958 Eigenvalues --- 0.22000 0.23748 0.27732 0.28519 0.30414 Eigenvalues --- 0.36487 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37262 0.37474 Eigenvalues --- 0.53930 0.602541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.54438356D-05. Quartic linear search produced a step of -0.20039. Iteration 1 RMS(Cart)= 0.00820356 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00009351 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R2 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R3 2.93151 0.00054 -0.00168 0.00255 0.00086 2.93237 R4 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R5 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R6 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R7 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R8 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R9 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R10 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R11 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R12 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R13 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R14 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R15 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 A1 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A2 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A3 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A4 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A5 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A6 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A7 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A8 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A9 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A10 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A11 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A12 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A13 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A14 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A15 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A16 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A17 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A18 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A19 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A20 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A21 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A22 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A23 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A24 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D3 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D4 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D7 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D8 1.01854 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.95594 0.00021 0.03153 -0.02048 0.01104 0.96697 D11 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19898 D12 3.02072 0.00040 0.02859 -0.01416 0.01443 3.03515 D13 -0.12128 -0.00010 0.02637 -0.03591 -0.00952 -0.13080 D14 -1.14170 0.00026 0.03040 -0.01729 0.01310 -1.12860 D15 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D16 1.14170 -0.00026 -0.03040 0.01729 -0.01310 1.12860 D17 -1.99949 0.00024 -0.02818 0.03904 0.01086 -1.98863 D18 -0.95594 -0.00021 -0.03153 0.02048 -0.01104 -0.96697 D19 2.18606 0.00029 -0.02931 0.04224 0.01292 2.19898 D20 -3.02072 -0.00040 -0.02859 0.01416 -0.01443 -3.03515 D21 0.12128 0.00010 -0.02637 0.03591 0.00952 0.13080 D22 -0.01692 0.00017 0.00417 -0.00613 -0.00197 -0.01889 D23 -3.13909 -0.00078 -0.00153 -0.02249 -0.02404 3.12006 D24 3.12509 0.00069 0.00648 0.01643 0.02292 -3.13517 D25 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 D26 3.13909 0.00078 0.00153 0.02249 0.02404 -3.12006 D27 0.01692 -0.00017 -0.00417 0.00613 0.00197 0.01889 D28 -0.00292 0.00026 -0.00078 -0.00007 -0.00085 -0.00377 D29 -3.12509 -0.00069 -0.00648 -0.01643 -0.02292 3.13517 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.020360 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-6.113656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120174 0.029305 0.171987 2 1 0 -0.399640 0.213191 1.204858 3 1 0 0.962141 -0.030302 0.128075 4 6 0 -0.605789 1.228099 -0.685321 5 1 0 -0.326323 1.044214 -1.718191 6 1 0 -1.688103 1.287707 -0.641408 7 6 0 0.001476 2.524668 -0.209688 8 1 0 1.070836 2.601026 -0.312565 9 6 0 -0.727439 -1.267264 -0.303645 10 1 0 -1.796799 -1.343621 -0.200768 11 6 0 -0.674178 3.517837 0.327916 12 1 0 -1.740802 3.475734 0.452468 13 1 0 -0.190052 4.413272 0.668208 14 6 0 -0.051785 -2.260432 -0.841250 15 1 0 -0.535911 -3.155867 -1.181541 16 1 0 1.014839 -2.218330 -0.965801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085696 0.000000 3 H 1.084844 1.753053 0.000000 4 C 1.551743 2.155298 2.168776 0.000000 5 H 2.155298 3.039768 2.494678 1.085696 0.000000 6 H 2.168776 2.494678 3.058275 1.084844 1.753053 7 C 2.527313 2.739482 2.750424 1.508671 2.138873 8 H 2.875246 3.188515 2.670181 2.198850 2.520218 9 C 1.508671 2.138873 2.138021 2.527313 2.739482 10 H 2.198850 2.520218 3.073221 2.875246 3.188515 11 C 3.535687 3.430026 3.912386 2.504840 3.228989 12 H 3.818766 3.606798 4.438854 2.763093 3.553140 13 H 4.412514 4.239411 4.622190 3.485714 4.130862 14 C 2.504840 3.228989 2.634599 3.535687 3.430026 15 H 3.485714 4.130862 3.705187 4.412514 4.239411 16 H 2.763093 3.553140 2.446795 3.818766 3.606798 6 7 8 9 10 6 H 0.000000 7 C 2.138021 0.000000 8 H 3.073221 1.077007 0.000000 9 C 2.750424 3.862498 4.265857 0.000000 10 H 2.670181 4.265857 4.878121 1.077007 0.000000 11 C 2.634599 1.316021 2.072638 4.826892 5.017326 12 H 2.446795 2.092489 3.042317 4.908629 4.863748 13 H 3.705187 2.091461 2.415779 5.788071 6.039750 14 C 3.912386 4.826892 5.017326 1.316021 2.072638 15 H 4.622190 5.788071 6.039750 2.091461 2.415779 16 H 4.438854 4.908629 4.863748 2.092489 3.042317 11 12 13 14 15 11 C 0.000000 12 H 1.074696 0.000000 13 H 1.073304 1.824924 0.000000 14 C 5.928128 6.118013 6.843676 0.000000 15 H 6.843676 6.935409 7.799555 1.073304 0.000000 16 H 6.118013 6.482855 6.935409 1.074696 1.824924 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.242807 -0.599397 0.428654 2 1 0 -0.036659 -0.415511 1.461524 3 1 0 1.325122 -0.659004 0.384742 4 6 0 -0.242807 0.599397 -0.428654 5 1 0 0.036659 0.415511 -1.461524 6 1 0 -1.325122 0.659004 -0.384742 7 6 0 0.364457 1.895966 0.046978 8 1 0 1.433817 1.972324 -0.055898 9 6 0 -0.364457 -1.895966 -0.046978 10 1 0 -1.433817 -1.972324 0.055898 11 6 0 -0.311196 2.889134 0.584583 12 1 0 -1.377820 2.847032 0.709135 13 1 0 0.172929 3.784570 0.924875 14 6 0 0.311196 -2.889134 -0.584583 15 1 0 -0.172929 -3.784570 -0.924875 16 1 0 1.377820 -2.847032 -0.709135 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332928 1.3668608 1.3499645 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 213.1831699380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692528359 A.U. after 10 cycles Convg = 0.2588D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216886 -0.000302926 0.000617692 2 1 0.000126897 -0.000079112 -0.000061895 3 1 -0.000053387 -0.000002008 0.000044228 4 6 -0.000216886 0.000302926 -0.000617692 5 1 -0.000126897 0.000079112 0.000061895 6 1 0.000053387 0.000002008 -0.000044228 7 6 0.000204170 -0.000229456 0.000323067 8 1 -0.000080663 0.000117036 -0.000191965 9 6 -0.000204170 0.000229456 -0.000323067 10 1 0.000080663 -0.000117036 0.000191965 11 6 0.000004207 -0.000064182 0.000380056 12 1 0.000004422 0.000124579 -0.000222752 13 1 -0.000058546 0.000141324 -0.000107311 14 6 -0.000004207 0.000064182 -0.000380056 15 1 0.000058546 -0.000141324 0.000107311 16 1 -0.000004422 -0.000124579 0.000222752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617692 RMS 0.000209739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664983 RMS 0.000125783 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 7.13D-01 RLast= 6.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01261 0.01646 Eigenvalues --- 0.02652 0.02681 0.02681 0.03898 0.04093 Eigenvalues --- 0.04532 0.05158 0.05372 0.08956 0.09157 Eigenvalues --- 0.12291 0.12619 0.13828 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.20269 0.21956 Eigenvalues --- 0.22001 0.23442 0.27718 0.28519 0.30112 Eigenvalues --- 0.36509 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37506 Eigenvalues --- 0.53930 0.595951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48186765D-06. Quartic linear search produced a step of -0.22202. Iteration 1 RMS(Cart)= 0.00698921 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R2 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R3 2.93237 0.00066 -0.00019 0.00204 0.00185 2.93421 R4 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R5 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R6 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R7 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R8 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R9 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R10 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R11 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R12 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R13 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R14 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R15 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 A1 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A2 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A3 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A4 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A5 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A6 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A7 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A8 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A9 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A10 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A11 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A12 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A13 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A14 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A15 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A16 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A17 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A18 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A19 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A20 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A21 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A22 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A23 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A24 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D3 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D4 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D7 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D8 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D11 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 D12 3.03515 -0.00008 -0.00320 0.00973 0.00652 3.04167 D13 -0.13080 0.00007 0.00211 0.01019 0.01230 -0.11850 D14 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D15 1.98863 0.00008 0.00241 0.01016 0.01256 2.00120 D16 1.12860 0.00008 0.00291 -0.00969 -0.00679 1.12181 D17 -1.98863 -0.00008 -0.00241 -0.01016 -0.01256 -2.00120 D18 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D19 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D20 -3.03515 0.00008 0.00320 -0.00973 -0.00652 -3.04167 D21 0.13080 -0.00007 -0.00211 -0.01019 -0.01230 0.11850 D22 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D23 3.12006 0.00022 0.00534 -0.00008 0.00526 3.12531 D24 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D25 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 D26 -3.12006 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D27 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D28 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 D29 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.016073 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-7.091960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117987 0.027218 0.168691 2 1 0 -0.392315 0.206194 1.203656 3 1 0 0.964074 -0.031933 0.119819 4 6 0 -0.607976 1.230186 -0.682024 5 1 0 -0.333648 1.051211 -1.716989 6 1 0 -1.690037 1.289338 -0.633153 7 6 0 0.000947 2.525650 -0.204197 8 1 0 1.070486 2.600628 -0.305507 9 6 0 -0.726909 -1.268246 -0.309137 10 1 0 -1.796449 -1.343223 -0.207826 11 6 0 -0.674703 3.522076 0.327963 12 1 0 -1.742326 3.484240 0.444775 13 1 0 -0.190473 4.418431 0.665862 14 6 0 -0.051260 -2.264671 -0.841296 15 1 0 -0.535490 -3.161027 -1.179195 16 1 0 1.016363 -2.226835 -0.958109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085560 0.000000 3 H 1.084778 1.752483 0.000000 4 C 1.552719 2.156585 2.169617 0.000000 5 H 2.156585 3.040997 2.496226 1.085560 0.000000 6 H 2.169617 2.496226 3.058926 1.084778 1.752483 7 C 2.528903 2.741639 2.752060 1.509084 2.138800 8 H 2.873981 3.186012 2.668820 2.199343 2.522809 9 C 1.509084 2.138800 2.138200 2.528903 2.741639 10 H 2.199343 2.522809 3.073649 2.873981 3.186012 11 C 3.542503 3.441170 3.919170 2.505451 3.225418 12 H 3.829582 3.625467 4.449008 2.763546 3.546439 13 H 4.419862 4.251224 4.629998 3.486547 4.127548 14 C 2.505451 3.225418 2.634343 3.542503 3.441170 15 H 3.486547 4.127548 3.705045 4.419862 4.251224 16 H 2.763546 3.546439 2.445865 3.829582 3.625467 6 7 8 9 10 6 H 0.000000 7 C 2.138200 0.000000 8 H 3.073649 1.076940 0.000000 9 C 2.752060 3.864510 4.266008 0.000000 10 H 2.668820 4.266008 4.876763 1.076940 0.000000 11 C 2.634343 1.316267 2.072689 4.832784 5.021605 12 H 2.445865 2.092620 3.042303 4.917883 4.871674 13 H 3.705045 2.091952 2.416192 5.794539 6.044762 14 C 3.919170 4.832784 5.021605 1.316267 2.072689 15 H 4.629998 5.794539 6.044762 2.091952 2.416192 16 H 4.449008 4.917883 4.871674 2.092620 3.042303 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 H 1.073363 1.824786 0.000000 14 C 5.936522 6.128920 6.852355 0.000000 15 H 6.852355 6.946459 7.808422 1.073363 0.000000 16 H 6.128920 6.495754 6.946459 1.074661 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.244994 -0.601484 0.425358 2 1 0 -0.029334 -0.422508 1.460323 3 1 0 1.327055 -0.660635 0.376486 4 6 0 -0.244994 0.601484 -0.425358 5 1 0 0.029334 0.422508 -1.460323 6 1 0 -1.327055 0.660635 -0.376486 7 6 0 0.363928 1.896948 0.052470 8 1 0 1.433468 1.971925 -0.048840 9 6 0 -0.363928 -1.896948 -0.052470 10 1 0 -1.433468 -1.971925 0.048840 11 6 0 -0.311722 2.893373 0.584629 12 1 0 -1.379345 2.855537 0.701442 13 1 0 0.172509 3.789729 0.922528 14 6 0 0.311722 -2.893373 -0.584629 15 1 0 -0.172509 -3.789729 -0.922528 16 1 0 1.379345 -2.855537 -0.701442 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037744 1.3636358 1.3463994 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 213.0814237514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692535063 A.U. after 9 cycles Convg = 0.7432D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031408 -0.000142688 0.000102062 2 1 -0.000019729 0.000027056 -0.000003918 3 1 -0.000008727 0.000001142 -0.000022936 4 6 -0.000031408 0.000142688 -0.000102062 5 1 0.000019729 -0.000027056 0.000003918 6 1 0.000008727 -0.000001142 0.000022936 7 6 -0.000113667 -0.000002559 0.000119941 8 1 -0.000007645 -0.000014592 0.000005029 9 6 0.000113667 0.000002559 -0.000119941 10 1 0.000007645 0.000014592 -0.000005029 11 6 0.000077170 -0.000116350 -0.000123886 12 1 0.000014819 -0.000007076 0.000043745 13 1 -0.000009764 0.000018247 -0.000009401 14 6 -0.000077170 0.000116350 0.000123886 15 1 0.000009764 -0.000018247 0.000009401 16 1 -0.000014819 0.000007076 -0.000043745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142688 RMS 0.000064113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158029 RMS 0.000038236 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.45D-01 RLast= 3.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01617 Eigenvalues --- 0.02681 0.02681 0.02779 0.03941 0.04088 Eigenvalues --- 0.04595 0.05197 0.05369 0.08964 0.09125 Eigenvalues --- 0.12281 0.12623 0.13832 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16120 0.20391 0.21955 Eigenvalues --- 0.22000 0.22545 0.27556 0.28519 0.31169 Eigenvalues --- 0.36476 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37501 Eigenvalues --- 0.53930 0.613051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.65131470D-07. Quartic linear search produced a step of -0.05173. Iteration 1 RMS(Cart)= 0.00039089 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R2 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R3 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R4 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R5 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R6 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R7 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R8 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R9 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R10 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R11 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R12 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R13 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R14 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R15 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 A1 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A2 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A3 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A4 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A5 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A6 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A7 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A8 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A9 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A10 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A11 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A12 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A13 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A14 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A15 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A16 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A17 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A18 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A19 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A20 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A21 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A22 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A23 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A24 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D3 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D4 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D7 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02862 D8 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D11 -2.18550 -0.00002 -0.00070 0.00078 0.00009 -2.18542 D12 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D13 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D14 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D15 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D16 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D17 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D18 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D19 2.18550 0.00002 0.00070 -0.00078 -0.00009 2.18542 D20 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D21 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D22 -0.02021 0.00004 0.00007 0.00149 0.00156 -0.01865 D23 3.12531 0.00002 -0.00027 0.00107 0.00080 3.12612 D24 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D25 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 D26 -3.12531 -0.00002 0.00027 -0.00107 -0.00080 -3.12612 D27 0.02021 -0.00004 -0.00007 -0.00149 -0.00156 0.01865 D28 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 D29 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.525784D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5527 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5091 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5091 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3163 -DE/DX = -0.0002 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = -0.0002 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.699 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3532 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9646 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4109 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9634 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3624 -DE/DX = -0.0001 ! ! A7 A(1,4,5) 108.3532 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4109 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3624 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 107.699 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9646 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9634 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5127 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.677 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5127 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.8019 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.677 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8191 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8619 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3187 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8619 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8191 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.8378 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.9332 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.8378 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.229 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.9332 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.229 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 55.8447 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -125.22 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 174.2751 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -6.7897 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.2751 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 114.6602 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.2751 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -114.6602 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -55.8447 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 125.22 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -174.2751 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) 6.7897 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) -1.158 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) 179.0672 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.948 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.1732 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -179.0672 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 1.158 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.1732 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117987 0.027218 0.168691 2 1 0 -0.392315 0.206194 1.203656 3 1 0 0.964074 -0.031933 0.119819 4 6 0 -0.607976 1.230186 -0.682024 5 1 0 -0.333648 1.051211 -1.716989 6 1 0 -1.690037 1.289338 -0.633153 7 6 0 0.000947 2.525650 -0.204197 8 1 0 1.070486 2.600628 -0.305507 9 6 0 -0.726909 -1.268246 -0.309137 10 1 0 -1.796449 -1.343223 -0.207826 11 6 0 -0.674703 3.522076 0.327963 12 1 0 -1.742326 3.484240 0.444775 13 1 0 -0.190473 4.418431 0.665862 14 6 0 -0.051260 -2.264671 -0.841296 15 1 0 -0.535490 -3.161027 -1.179195 16 1 0 1.016363 -2.226835 -0.958109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085560 0.000000 3 H 1.084778 1.752483 0.000000 4 C 1.552719 2.156585 2.169617 0.000000 5 H 2.156585 3.040997 2.496226 1.085560 0.000000 6 H 2.169617 2.496226 3.058926 1.084778 1.752483 7 C 2.528903 2.741639 2.752060 1.509084 2.138800 8 H 2.873981 3.186012 2.668820 2.199343 2.522809 9 C 1.509084 2.138800 2.138200 2.528903 2.741639 10 H 2.199343 2.522809 3.073649 2.873981 3.186012 11 C 3.542503 3.441170 3.919170 2.505451 3.225418 12 H 3.829582 3.625467 4.449008 2.763546 3.546439 13 H 4.419862 4.251224 4.629998 3.486547 4.127548 14 C 2.505451 3.225418 2.634343 3.542503 3.441170 15 H 3.486547 4.127548 3.705045 4.419862 4.251224 16 H 2.763546 3.546439 2.445865 3.829582 3.625467 6 7 8 9 10 6 H 0.000000 7 C 2.138200 0.000000 8 H 3.073649 1.076940 0.000000 9 C 2.752060 3.864510 4.266008 0.000000 10 H 2.668820 4.266008 4.876763 1.076940 0.000000 11 C 2.634343 1.316267 2.072689 4.832784 5.021605 12 H 2.445865 2.092620 3.042303 4.917883 4.871674 13 H 3.705045 2.091952 2.416192 5.794539 6.044762 14 C 3.919170 4.832784 5.021605 1.316267 2.072689 15 H 4.629998 5.794539 6.044762 2.091952 2.416192 16 H 4.449008 4.917883 4.871674 2.092620 3.042303 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 H 1.073363 1.824786 0.000000 14 C 5.936522 6.128920 6.852355 0.000000 15 H 6.852355 6.946459 7.808422 1.073363 0.000000 16 H 6.128920 6.495754 6.946459 1.074661 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.244994 -0.601484 0.425358 2 1 0 -0.029334 -0.422508 1.460323 3 1 0 1.327055 -0.660635 0.376486 4 6 0 -0.244994 0.601484 -0.425358 5 1 0 0.029334 0.422508 -1.460323 6 1 0 -1.327055 0.660635 -0.376486 7 6 0 0.363928 1.896948 0.052470 8 1 0 1.433468 1.971925 -0.048840 9 6 0 -0.363928 -1.896948 -0.052470 10 1 0 -1.433468 -1.971925 0.048840 11 6 0 -0.311722 2.893373 0.584629 12 1 0 -1.379345 2.855537 0.701442 13 1 0 0.172509 3.789729 0.922528 14 6 0 0.311722 -2.893373 -0.584629 15 1 0 -0.172509 -3.789729 -0.922528 16 1 0 1.379345 -2.855537 -0.701442 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037744 1.3636358 1.3463994 ********************************************************************** 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 -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462744 0.382626 0.391638 0.234614 -0.049120 -0.043505 2 H 0.382626 0.501041 -0.022600 -0.049120 0.003368 -0.001048 3 H 0.391638 -0.022600 0.499307 -0.043505 -0.001048 0.002814 4 C 0.234614 -0.049120 -0.043505 5.462744 0.382626 0.391638 5 H -0.049120 0.003368 -0.001048 0.382626 0.501041 -0.022600 6 H -0.043505 -0.001048 0.002814 0.391638 -0.022600 0.499307 7 C -0.082108 0.000961 -0.000105 0.273915 -0.045512 -0.049610 8 H -0.000137 0.000209 0.001403 -0.040130 -0.000551 0.002210 9 C 0.273915 -0.045512 -0.049610 -0.082108 0.000961 -0.000105 10 H -0.040130 -0.000551 0.002210 -0.000137 0.000209 0.001403 11 C 0.000761 0.000918 0.000182 -0.080069 0.000952 0.001781 12 H 0.000056 0.000061 0.000003 -0.001949 0.000058 0.002262 13 H -0.000070 -0.000010 0.000000 0.002627 -0.000059 0.000055 14 C -0.080069 0.000952 0.001781 0.000761 0.000918 0.000182 15 H 0.002627 -0.000059 0.000055 -0.000070 -0.000010 0.000000 16 H -0.001949 0.000058 0.002262 0.000056 0.000061 0.000003 7 8 9 10 11 12 1 C -0.082108 -0.000137 0.273915 -0.040130 0.000761 0.000056 2 H 0.000961 0.000209 -0.045512 -0.000551 0.000918 0.000061 3 H -0.000105 0.001403 -0.049610 0.002210 0.000182 0.000003 4 C 0.273915 -0.040130 -0.082108 -0.000137 -0.080069 -0.001949 5 H -0.045512 -0.000551 0.000961 0.000209 0.000952 0.000058 6 H -0.049610 0.002210 -0.000105 0.001403 0.001781 0.002262 7 C 5.268736 0.398230 0.004452 -0.000032 0.544546 -0.054793 8 H 0.398230 0.459304 -0.000032 0.000000 -0.040987 0.002309 9 C 0.004452 -0.000032 5.268736 0.398230 -0.000055 -0.000001 10 H -0.000032 0.000000 0.398230 0.459304 0.000002 0.000000 11 C 0.544546 -0.040987 -0.000055 0.000002 5.195589 0.399789 12 H -0.054793 0.002309 -0.000001 0.000000 0.399789 0.469510 13 H -0.051139 -0.002113 0.000001 0.000000 0.396000 -0.021660 14 C -0.000055 0.000002 0.544546 -0.040987 0.000000 0.000000 15 H 0.000001 0.000000 -0.051139 -0.002113 0.000000 0.000000 16 H -0.000001 0.000000 -0.054793 0.002309 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.080069 0.002627 -0.001949 2 H -0.000010 0.000952 -0.000059 0.000058 3 H 0.000000 0.001781 0.000055 0.002262 4 C 0.002627 0.000761 -0.000070 0.000056 5 H -0.000059 0.000918 -0.000010 0.000061 6 H 0.000055 0.000182 0.000000 0.000003 7 C -0.051139 -0.000055 0.000001 -0.000001 8 H -0.002113 0.000002 0.000000 0.000000 9 C 0.000001 0.544546 -0.051139 -0.054793 10 H 0.000000 -0.040987 -0.002113 0.002309 11 C 0.396000 0.000000 0.000000 0.000000 12 H -0.021660 0.000000 0.000000 0.000000 13 H 0.466138 0.000000 0.000000 0.000000 14 C 0.000000 5.195589 0.396000 0.399789 15 H 0.000000 0.396000 0.466138 -0.021660 16 H 0.000000 0.399789 -0.021660 0.469510 Mulliken atomic charges: 1 1 C -0.451894 2 H 0.228707 3 H 0.215213 4 C -0.451894 5 H 0.228707 6 H 0.215213 7 C -0.207486 8 H 0.220284 9 C -0.207486 10 H 0.220284 11 C -0.419410 12 H 0.204356 13 H 0.210230 14 C -0.419410 15 H 0.210230 16 H 0.204356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007974 2 H 0.000000 3 H 0.000000 4 C -0.007974 5 H 0.000000 6 H 0.000000 7 C 0.012798 8 H 0.000000 9 C 0.012798 10 H 0.000000 11 C -0.004824 12 H 0.000000 13 H 0.000000 14 C -0.004824 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.3975 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= -36.3250 YY= -39.3915 ZZ= -41.4692 XY= 0.3585 XZ= -0.8725 YZ= 1.9583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7369 YY= -0.3296 ZZ= -2.4073 XY= 0.3585 XZ= -0.8725 YZ= 1.9583 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= -94.4871 YYYY= -1020.6387 ZZZZ= -109.1192 XXXY= 15.4607 XXXZ= 1.2307 YYYX= 26.2209 YYYZ= -19.6011 ZZZX= 2.5937 ZZZY= -75.5869 XXYY= -181.2994 XXZZ= -36.4322 YYZZ= -204.3917 XXYZ= -20.1807 YYXZ= -1.7842 ZZXY= 5.6260 N-N= 2.130814237514D+02 E-N=-9.643366093976D+02 KE= 2.312814612487D+02 Symmetry AG KE= 1.171595221841D+02 Symmetry AU KE= 1.141219390646D+02 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 H,4,B5,1,A4,3,D3,0 C,4,B6,1,A5,3,D4,0 H,7,B7,4,A6,1,D5,0 C,1,B8,4,A7,7,D6,0 H,9,B9,1,A8,4,D7,0 C,7,B10,4,A9,1,D8,0 H,11,B11,7,A10,4,D9,0 H,11,B12,7,A11,4,D10,0 C,9,B13,1,A12,4,D11,0 H,14,B14,9,A13,1,D12,0 H,14,B15,9,A14,1,D13,0 Variables: B1=1.08556 B2=1.08477793 B3=1.55271928 B4=1.08556 B5=1.08477793 B6=1.50908354 B7=1.0769404 B8=1.50908354 B9=1.0769404 B10=1.31626737 B11=1.07466068 B12=1.07336319 B13=1.31626737 B14=1.07336319 B15=1.07466068 A1=107.69899007 A2=109.41087247 A3=108.35316198 A4=109.41087247 A5=111.36240017 A6=115.51266203 A7=111.36240017 A8=115.51266203 A9=124.80190847 A10=121.81910666 A11=121.86188565 A12=124.80190847 A13=121.86188565 A14=121.81910666 D1=117.57343278 D2=62.83782745 D3=180. D4=-58.22896036 D5=64.27508322 D6=180. D7=-64.27508322 D8=-114.66017407 D9=-1.1580186 D10=179.06718701 D11=114.66017407 D12=-179.06718701 D13=1.1580186 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|09-Dec-2010|0||# opt hf/3-21g geom=connectivity||APPDieneOpt||0,1|C,-0.1179871174,0.0272184244,0.16 8690966|H,-0.3923154042,0.2061939137,1.2036558339|H,0.9640738022,-0.03 19328831,0.1198193277|C,-0.6079758446,1.2301863102,-0.6820242993|H,-0. 3336475578,1.0512108209,-1.7169891673|H,-1.6900367642,1.2893376178,-0. 633152661|C,0.0009465156,2.5256504371,-0.2041965106|H,1.0704862421,2.6 006275227,-0.305507053|C,-0.7269094777,-1.2682457025,-0.3091368227|H,- 1.7964492041,-1.3432227881,-0.2078262803|C,-0.6747033945,3.5220758116, 0.327962723|H,-1.7423263839,3.4842396808,0.4447751824|H,-0.1904725836, 4.418431391,0.6658617372|C,-0.0512595675,-2.2646710769,-0.8412960563|H ,-0.5354903785,-3.1610266564,-1.1791950705|H,1.0163634219,-2.226834946 2,-0.9581085157||Version=IA32W-G03RevE.01|State=1-AG|HF=-231.6925351|R MSD=7.432e-009|RMSF=6.411e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CI [X(C6H 10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 18:33:11 2010.