Entering Link 1 = C:\G03W\l1.exe PID= 3564. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 10-Feb-2011 ****************************************** %chk=holly_antiperiplanar_15hexadiene.chk %mem=250MB %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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 -180. D3 0. D4 -30. D5 90. D6 -150. D7 -60. D8 60. D9 -180. D10 -30. 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -0.299986 0.504403 -2.574267 8 1 0 -1.173638 -1.008806 -2.574267 9 6 0 -2.431042 0.725963 -2.730933 10 1 0 -3.304694 0.221560 -2.374267 11 1 0 -2.431042 1.734769 -2.374267 12 6 0 -2.431042 0.725963 -4.270933 13 1 0 -1.504395 0.725963 -4.805933 14 6 0 -3.604680 0.725963 -4.948533 15 1 0 -3.604680 0.725963 -6.018533 16 1 0 -4.531327 0.725963 -4.413533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432624 2.148263 3.067328 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.075197 4.778395 4.619116 2.732978 2.545589 11 H 3.815302 4.558768 4.203142 2.732978 2.845902 12 C 4.967682 5.912915 5.075263 3.875582 4.204707 13 H 5.087949 6.108749 4.967682 4.204707 4.756972 14 C 6.165121 7.052906 6.367042 4.967682 5.087949 15 H 7.052906 7.985490 7.150461 5.912915 6.108749 16 H 6.367042 7.150461 6.734948 5.075263 4.967682 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.569911 4.778395 4.558768 3.490808 3.691218 16 H 4.077159 4.619116 4.203142 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 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 1.802340 -0.362981 2.474267 2 1 0 1.802340 -0.362981 3.544267 3 1 0 2.728987 -0.362981 1.939267 4 6 0 0.628702 -0.362981 1.796667 5 1 0 -0.297945 -0.362981 2.331667 6 6 0 0.628702 -0.362981 0.256667 7 1 0 1.502354 0.141421 -0.100000 8 1 0 0.628702 -1.371787 -0.100000 9 6 0 -0.628702 0.362981 -0.256667 10 1 0 -1.502354 -0.141421 0.100000 11 1 0 -0.628702 1.371787 0.100000 12 6 0 -0.628702 0.362981 -1.796667 13 1 0 0.297945 0.362981 -2.331667 14 6 0 -1.802340 0.362981 -2.474267 15 1 0 -1.802340 0.362981 -3.544267 16 1 0 -2.728987 0.362981 -1.939267 --------------------------------------------------------------------- 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 210.9458803112 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 = 0.5557D-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 5.213514 0.393662 0.400332 0.540405 -0.038773 -0.085311 2 H 0.393662 0.465117 -0.018968 -0.051049 -0.001300 0.002666 3 H 0.400332 -0.018968 0.463262 -0.054113 0.001977 -0.001583 4 C 0.540405 -0.051049 -0.054113 5.278820 0.398196 0.277539 5 H -0.038773 -0.001300 0.001977 0.398196 0.446657 -0.032422 6 C -0.085311 0.002666 -0.001583 0.277539 -0.032422 5.451121 7 H -0.000133 0.000062 0.001584 -0.045351 0.001724 0.392744 8 H -0.001327 -0.000059 0.000271 -0.045504 0.001060 0.382889 9 C 0.002974 -0.000074 0.000020 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 H 0.000133 -0.000003 0.000007 0.000297 0.000477 -0.046820 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C -0.000133 -0.001327 0.002974 0.000064 0.000133 -0.000074 2 H 0.000062 -0.000059 -0.000074 0.000001 -0.000003 0.000000 3 H 0.001584 0.000271 0.000020 0.000001 0.000007 0.000000 4 C -0.045351 -0.045504 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001724 0.001060 -0.002282 0.001669 0.000477 0.000020 6 C 0.392744 0.382889 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.490198 -0.022753 -0.044334 0.003005 -0.001510 -0.001007 8 H -0.022753 0.492632 -0.046820 -0.001510 0.003303 0.000297 9 C -0.044334 -0.046820 5.451121 0.392744 0.382889 0.277539 10 H 0.003005 -0.001510 0.392744 0.490198 -0.022753 -0.045351 11 H -0.001510 0.003303 0.382889 -0.022753 0.492632 -0.045504 12 C -0.001007 0.000297 0.277539 -0.045351 -0.045504 5.278820 13 H 0.001669 0.000477 -0.032422 0.001724 0.001060 0.398196 14 C 0.000064 0.000133 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000001 -0.000003 0.002666 0.000062 -0.000059 -0.051049 16 H 0.000001 0.000007 -0.001583 0.001584 0.000271 -0.054113 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 -0.000074 0.000020 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 -0.000003 0.000007 9 C -0.032422 -0.085311 0.002666 -0.001583 10 H 0.001724 -0.000133 0.000062 0.001584 11 H 0.001060 -0.001327 -0.000059 0.000271 12 C 0.398196 0.540405 -0.051049 -0.054113 13 H 0.446657 -0.038773 -0.001300 0.001977 14 C -0.038773 5.213514 0.393662 0.400332 15 H -0.001300 0.393662 0.465117 -0.018968 16 H 0.001977 0.400332 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.209944 3 H 0.207209 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 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 -0.008312 2 H 0.000000 3 H 0.000000 4 C 0.000122 5 H 0.000000 6 C 0.008190 7 H 0.000000 8 H 0.000000 9 C 0.008190 10 H 0.000000 11 H 0.000000 12 C 0.000122 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= -36.9372 YY= -42.5573 ZZ= -38.1406 XY= 0.3050 XZ= -1.5214 YZ= 0.1954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2745 YY= -3.3456 ZZ= 1.0711 XY= 0.3050 XZ= -1.5214 YZ= 0.1954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.1010 YYYY= -89.8833 ZZZZ= -760.1408 XXXY= 43.9549 XXXZ= -220.5478 YYYX= 50.0404 YYYZ= 75.0162 ZZZX= -218.7016 ZZZY= 59.6700 XXYY= -91.9956 XXZZ= -198.4390 YYZZ= -174.7368 XXYZ= 19.8523 YYXZ= -89.8526 ZZXY= 15.1538 N-N= 2.109458803112D+02 E-N=-9.599511009835D+02 KE= 2.311246842133D+02 Symmetry AG KE= 1.171338531147D+02 Symmetry AU KE= 1.139908310986D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050841963 0.000687596 -0.019534358 2 1 0.005413225 -0.000389452 0.002148131 3 1 0.004217042 0.000523843 0.003086603 4 6 0.060728483 -0.001482287 0.007471068 5 1 -0.004450740 -0.001064762 -0.001985927 6 6 -0.021623954 0.007761768 0.029365935 7 1 0.008832926 0.002255612 -0.002586799 8 1 0.000146435 -0.009849052 -0.004933826 9 6 0.021623954 -0.007761768 -0.029365935 10 1 -0.008832926 -0.002255612 0.002586799 11 1 -0.000146435 0.009849052 0.004933826 12 6 -0.060728483 0.001482287 -0.007471068 13 1 0.004450740 0.001064762 0.001985927 14 6 0.050841963 -0.000687596 0.019534358 15 1 -0.005413225 0.000389452 -0.002148131 16 1 -0.004217042 -0.000523843 -0.003086603 ------------------------------------------------------------------- Cartesian Forces: Max 0.060728483 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 0.00215 0.00000 0.00554 0.00554 2.02755 R2 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A3 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D2 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D3 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D4 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D5 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D6 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D7 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D8 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D9 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D10 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D11 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D12 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D16 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D17 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D20 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D21 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D22 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D23 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D24 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D25 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 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 0.101481 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000852 0.003952 0.012216 2 1 0 -0.006027 -0.008122 1.085068 3 1 0 0.950718 0.032594 -0.482521 4 6 0 -1.119936 -0.012533 -0.676857 5 1 0 -2.058920 -0.033540 -0.156142 6 6 0 -1.179524 -0.010482 -2.200166 7 1 0 -0.282488 0.464953 -2.575720 8 1 0 -1.201224 -1.034343 -2.558354 9 6 0 -2.425156 0.736445 -2.748367 10 1 0 -3.322192 0.261010 -2.372813 11 1 0 -2.403456 1.760305 -2.390179 12 6 0 -2.484744 0.738496 -4.271677 13 1 0 -1.545760 0.759503 -4.792392 14 6 0 -3.603828 0.722011 -4.960749 15 1 0 -3.598653 0.734085 -6.033601 16 1 0 -4.555398 0.693369 -4.466013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072933 0.000000 3 H 1.072879 1.836941 0.000000 4 C 1.314322 2.084512 2.080243 0.000000 5 H 2.065283 2.399087 3.028006 1.073907 0.000000 6 C 2.506813 3.488534 2.736804 1.524476 2.225288 7 H 2.643720 3.701568 2.467634 2.129553 3.042790 8 H 3.021056 3.969402 3.174632 2.142600 2.740050 9 C 3.746279 4.593668 4.126256 2.560414 2.728853 10 H 4.097040 4.798575 4.677941 2.793031 2.568316 11 H 3.824759 4.577373 4.227840 2.779542 2.885743 12 C 5.006097 5.949470 5.163177 3.917841 4.208919 13 H 5.103122 6.124097 5.033467 4.208919 4.731497 14 C 6.182833 7.073130 6.424462 5.006097 5.103122 15 H 7.073130 8.008326 7.211336 5.949470 6.124097 16 H 6.424462 7.211336 6.828041 5.163177 5.033467 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166689 2.160972 0.000000 10 H 2.166689 3.053288 2.492161 1.082476 0.000000 11 H 2.160972 2.492161 3.046917 1.084924 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.129553 13 H 2.728853 2.568316 2.885743 2.225288 3.042790 14 C 3.746279 4.097040 3.824759 2.506813 2.643720 15 H 4.593668 4.798575 4.577373 3.488534 3.701568 16 H 4.126256 4.677941 4.227840 2.736804 2.467634 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.969402 2.084512 2.399087 1.072933 0.000000 16 H 3.174632 2.080243 3.028006 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 1.801488 -0.359029 2.486482 2 1 0 1.796313 -0.371103 3.559335 3 1 0 2.753058 -0.330388 1.991746 4 6 0 0.682404 -0.375515 1.797410 5 1 0 -0.256580 -0.396522 2.318125 6 6 0 0.622816 -0.373464 0.274100 7 1 0 1.519852 0.101972 -0.101454 8 1 0 0.601116 -1.397324 -0.084087 9 6 0 -0.622816 0.373464 -0.274100 10 1 0 -1.519852 -0.101972 0.101454 11 1 0 -0.601116 1.397324 0.084087 12 6 0 -0.682404 0.375515 -1.797410 13 1 0 0.256580 0.396522 -2.318125 14 6 0 -1.801488 0.359029 -2.486482 15 1 0 -1.796313 0.371103 -3.559335 16 1 0 -2.753058 0.330388 -1.991746 --------------------------------------------------------------------- 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 211.2487308252 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 -0.001346191 0.001048063 -0.000041010 2 1 0.002161472 -0.000293664 0.000019410 3 1 0.002562133 0.000230886 0.002059447 4 6 -0.001204001 0.000939589 -0.006323151 5 1 -0.002559963 -0.001396869 -0.000546335 6 6 -0.004560947 0.001970908 0.005113823 7 1 0.001358289 -0.001237912 -0.002673479 8 1 0.000095706 -0.000552042 -0.001036147 9 6 0.004560947 -0.001970908 -0.005113823 10 1 -0.001358289 0.001237912 0.002673479 11 1 -0.000095706 0.000552042 0.001036147 12 6 0.001204001 -0.000939589 0.006323151 13 1 0.002559963 0.001396869 0.000546335 14 6 0.001346191 -0.001048063 0.000041010 15 1 -0.002161472 0.000293664 -0.000019410 16 1 -0.002562133 -0.000230886 -0.002059447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006323151 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=-2.53124878D-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 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R2 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R3 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R4 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R5 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R6 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R7 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R8 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R9 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R10 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R11 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R12 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R13 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 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 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A2 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A3 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A4 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A5 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A6 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A7 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A8 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 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 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A12 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A13 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A14 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A15 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A16 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A17 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A18 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A19 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A20 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A21 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 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 0.00542 0.00018 0.00028 0.00223 0.00247 0.00789 D2 -3.13082 0.00041 0.00055 0.01383 0.01442 -3.11639 D3 -3.13337 0.00006 0.00042 -0.00128 -0.00089 -3.13427 D4 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D5 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D6 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D7 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D8 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D9 -1.54206 0.00108 0.00147 0.12711 0.12856 -1.41351 D10 0.56894 0.00090 0.00233 0.12332 0.12563 0.69456 D11 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D12 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D16 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D17 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D20 -0.56894 -0.00090 -0.00233 -0.12332 -0.12563 -0.69456 D21 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D22 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D23 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D24 1.54206 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D25 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 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 0.182802 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 -0.013751 0.033067 -0.001484 2 1 0 -0.014738 0.006731 1.071356 3 1 0 0.944013 0.125258 -0.479935 4 6 0 -1.127721 -0.044185 -0.694717 5 1 0 -2.069271 -0.128998 -0.179922 6 6 0 -1.200950 -0.044889 -2.209210 7 1 0 -0.281817 0.368219 -2.611654 8 1 0 -1.289402 -1.068019 -2.565494 9 6 0 -2.403730 0.770852 -2.739324 10 1 0 -3.322863 0.357744 -2.336880 11 1 0 -2.315278 1.793982 -2.383039 12 6 0 -2.476959 0.770148 -4.253817 13 1 0 -1.535409 0.854961 -4.768611 14 6 0 -3.590929 0.692896 -4.947049 15 1 0 -3.589942 0.719232 -6.019890 16 1 0 -4.548693 0.600705 -4.468598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073164 0.000000 3 H 1.074582 1.827500 0.000000 4 C 1.314332 2.088142 2.089719 0.000000 5 H 2.069605 2.409404 3.038837 1.076440 0.000000 6 C 2.507902 3.488822 2.760473 1.516263 2.208860 7 H 2.645217 3.710332 2.471014 2.135481 3.058682 8 H 3.068195 4.000817 3.280489 2.138734 2.679722 9 C 3.708381 4.562066 4.090111 2.544189 2.733519 10 H 4.063215 4.762665 4.659241 2.770721 2.541826 11 H 3.750954 4.518806 4.126673 2.763980 2.934637 12 C 4.969207 5.916317 5.134308 3.892399 4.191812 13 H 5.071140 6.094027 5.007269 4.191812 4.723267 14 C 6.139234 7.034286 6.390855 4.969207 5.071140 15 H 7.034286 7.973426 7.183360 5.916317 6.094027 16 H 6.390855 7.183360 6.804800 5.134308 5.007269 6 7 8 9 10 6 C 0.000000 7 H 1.085092 0.000000 8 H 1.086995 1.755032 0.000000 9 C 1.546975 2.163545 2.157171 0.000000 10 H 2.163545 3.053453 2.493999 1.085092 0.000000 11 H 2.157171 2.493999 3.045777 1.086995 1.755032 12 C 2.544189 2.770721 2.763980 1.516263 2.135481 13 H 2.733519 2.541826 2.934637 2.208860 3.058682 14 C 3.708381 4.063215 3.750954 2.507902 2.645217 15 H 4.562066 4.762665 4.518806 3.488822 3.710332 16 H 4.090111 4.659241 4.126673 2.760473 2.471014 11 12 13 14 15 11 H 0.000000 12 C 2.138734 0.000000 13 H 2.679722 1.076440 0.000000 14 C 3.068195 1.314332 2.069605 0.000000 15 H 4.000817 2.088142 2.409404 1.073164 0.000000 16 H 3.280489 2.089719 3.038837 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 1.788589 -0.329915 2.472783 2 1 0 1.787602 -0.356251 3.545623 3 1 0 2.746353 -0.237724 1.994331 4 6 0 0.674619 -0.407167 1.779550 5 1 0 -0.266931 -0.491979 2.294345 6 6 0 0.601390 -0.407870 0.265057 7 1 0 1.520523 0.005237 -0.137387 8 1 0 0.512938 -1.431000 -0.091227 9 6 0 -0.601390 0.407870 -0.265057 10 1 0 -1.520523 -0.005237 0.137387 11 1 0 -0.512938 1.431000 0.091227 12 6 0 -0.674619 0.407167 -1.779550 13 1 0 0.266931 0.491979 -2.294345 14 6 0 -1.788589 0.329915 -2.472783 15 1 0 -1.787602 0.356251 -3.545623 16 1 0 -2.746353 0.237724 -1.994331 --------------------------------------------------------------------- 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 211.7678408340 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 0.001222820 0.001176380 0.000861537 2 1 0.000529052 0.000241433 0.000091793 3 1 0.000357452 -0.000028360 0.000575938 4 6 -0.002108621 -0.000495578 -0.003383464 5 1 -0.000370382 -0.001161930 -0.000118522 6 6 -0.000028921 0.000424424 0.001653651 7 1 0.000215137 -0.001253016 -0.000645031 8 1 -0.000395941 0.000311588 -0.000078692 9 6 0.000028921 -0.000424424 -0.001653651 10 1 -0.000215137 0.001253016 0.000645031 11 1 0.000395941 -0.000311588 0.000078692 12 6 0.002108621 0.000495578 0.003383464 13 1 0.000370382 0.001161930 0.000118522 14 6 -0.001222820 -0.001176380 -0.000861537 15 1 -0.000529052 -0.000241433 -0.000091793 16 1 -0.000357452 0.000028360 -0.000575938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383464 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)= 0.09323370 RMS(Int)= 0.00325767 Iteration 2 RMS(Cart)= 0.00434890 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 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R2 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R3 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R4 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R5 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R6 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R7 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R8 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R9 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R10 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R11 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R12 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R13 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 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 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A2 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A3 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A4 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A5 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A6 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A7 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A8 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 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 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A12 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A13 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A14 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A15 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A16 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A17 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A18 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A19 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A20 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A21 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 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 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 D2 -3.11639 -0.00025 0.02000 0.00000 0.02011 -3.09628 D3 -3.13427 0.00004 -0.00124 0.00000 -0.00135 -3.13562 D4 0.02463 -0.00012 0.01533 0.00000 0.01545 0.04008 D5 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17688 D6 1.71137 0.00087 0.16232 0.00000 0.16242 1.87379 D7 -2.46375 0.00079 0.15825 0.00000 0.15833 -2.30542 D8 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D9 -1.41351 0.00072 0.17826 0.00000 0.17820 -1.23531 D10 0.69456 0.00063 0.17419 0.00000 0.17410 0.86866 D11 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D12 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D16 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D17 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D20 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D21 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30542 D22 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D23 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D24 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D25 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 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 0.253463 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 -0.036369 0.073012 -0.022776 2 1 0 -0.026687 0.025642 1.049619 3 1 0 0.921687 0.255112 -0.479697 4 6 0 -1.139195 -0.086202 -0.719864 5 1 0 -2.076098 -0.261119 -0.212012 6 6 0 -1.233712 -0.090181 -2.221761 7 1 0 -0.292681 0.234092 -2.662918 8 1 0 -1.415044 -1.105679 -2.573459 9 6 0 -2.370967 0.816144 -2.726772 10 1 0 -3.311999 0.491871 -2.285616 11 1 0 -2.189636 1.831642 -2.375074 12 6 0 -2.465485 0.812165 -4.228669 13 1 0 -1.528582 0.987082 -4.736521 14 6 0 -3.568311 0.652951 -4.925757 15 1 0 -3.577993 0.700321 -5.998152 16 1 0 -4.526367 0.470851 -4.468836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073484 0.000000 3 H 1.076944 1.814077 0.000000 4 C 1.314346 2.093144 2.102715 0.000000 5 H 2.075559 2.423640 3.053664 1.079951 0.000000 6 C 2.509143 3.488876 2.792805 1.504874 2.185846 7 H 2.657440 3.727886 2.498316 2.143510 3.071278 8 H 3.129863 4.041549 3.419927 2.133364 2.593590 9 C 3.648861 4.514607 4.025627 2.521740 2.751629 10 H 4.003203 4.704725 4.608849 2.739858 2.528691 11 H 3.641791 4.434919 3.969664 2.742494 3.011872 12 C 4.912890 5.867425 5.083112 3.857178 4.175775 13 H 5.028083 6.054707 4.965898 4.175775 4.725353 14 C 6.070433 6.974363 6.331335 4.912890 5.028083 15 H 6.974363 7.920735 7.134331 5.867425 6.054707 16 H 6.331335 7.134331 6.755817 5.083112 4.965898 6 7 8 9 10 6 C 0.000000 7 H 1.088720 0.000000 8 H 1.089866 1.750053 0.000000 9 C 1.539419 2.159198 2.151905 0.000000 10 H 2.159198 3.053700 2.496689 1.088720 0.000000 11 H 2.151905 2.496689 3.044208 1.089866 1.750053 12 C 2.521740 2.739858 2.742494 1.504874 2.143510 13 H 2.751629 2.528691 3.011872 2.185846 3.071278 14 C 3.648861 4.003203 3.641791 2.509143 2.657440 15 H 4.514607 4.704725 4.434919 3.488876 3.727886 16 H 4.025627 4.608849 3.969664 2.792805 2.498316 11 12 13 14 15 11 H 0.000000 12 C 2.133364 0.000000 13 H 2.593590 1.079951 0.000000 14 C 3.129863 1.314346 2.075559 0.000000 15 H 4.041549 2.093144 2.423640 1.073484 0.000000 16 H 3.419927 2.102715 3.053664 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 1.765971 -0.289969 2.451490 2 1 0 1.775653 -0.337340 3.523885 3 1 0 2.724027 -0.107869 1.994569 4 6 0 0.663145 -0.449184 1.754403 5 1 0 -0.273758 -0.624100 2.262254 6 6 0 0.568627 -0.453162 0.252505 7 1 0 1.509659 -0.128889 -0.188651 8 1 0 0.387296 -1.468660 -0.099193 9 6 0 -0.568627 0.453162 -0.252505 10 1 0 -1.509659 0.128889 0.188651 11 1 0 -0.387296 1.468660 0.099193 12 6 0 -0.663145 0.449184 -1.754403 13 1 0 0.273758 0.624100 -2.262254 14 6 0 -1.765971 0.289969 -2.451490 15 1 0 -1.775653 0.337340 -3.523885 16 1 0 -2.724027 0.107869 -1.994569 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492396 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 212.5428867075 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 0.004628085 0.001725821 0.002170363 2 1 -0.001871426 0.000806904 0.000252187 3 1 -0.002414289 -0.000900737 -0.001661854 4 6 -0.003028269 -0.003665434 0.001320206 5 1 0.002490679 -0.000137001 0.000614944 6 6 0.005795104 -0.002129282 -0.003886324 7 1 -0.001264451 -0.000753822 0.002154235 8 1 -0.000721644 0.001723066 0.001362317 9 6 -0.005795104 0.002129282 0.003886324 10 1 0.001264451 0.000753822 -0.002154235 11 1 0.000721644 -0.001723066 -0.001362317 12 6 0.003028269 0.003665434 -0.001320206 13 1 -0.002490679 0.000137001 -0.000614944 14 6 -0.004628085 -0.001725821 -0.002170363 15 1 0.001871426 -0.000806904 -0.000252187 16 1 0.002414289 0.000900737 0.001661854 ------------------------------------------------------------------- Cartesian Forces: Max 0.005795104 RMS 0.002407022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393592 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=-1.66233506D-03. Quartic linear search produced a step of 0.02922. Iteration 1 RMS(Cart)= 0.07976124 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 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R2 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R3 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R4 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R5 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R6 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R7 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R8 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92311 R9 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R10 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R11 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R12 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R13 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 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 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A2 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A3 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A4 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A5 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A6 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A7 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A8 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 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 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A12 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A13 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A14 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A15 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A16 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A17 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A18 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A19 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A20 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A21 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 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 0.01120 -0.00054 0.00010 -0.00440 -0.00441 0.00679 D2 -3.09628 -0.00138 0.00059 -0.05116 -0.05046 3.13644 D3 -3.13562 -0.00005 -0.00004 0.01002 0.00987 -3.12575 D4 0.04008 -0.00090 0.00045 -0.03675 -0.03619 0.00389 D5 -0.17688 0.00114 0.00489 0.16160 0.16656 -0.01032 D6 1.87379 0.00077 0.00475 0.16118 0.16601 2.03980 D7 -2.30542 0.00077 0.00463 0.16059 0.16529 -2.14013 D8 2.99721 0.00039 0.00535 0.11732 0.12258 3.11979 D9 -1.23531 0.00002 0.00521 0.11690 0.12204 -1.11327 D10 0.86866 0.00002 0.00509 0.11630 0.12132 0.98998 D11 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00636 D12 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D16 1.00145 0.00055 -0.00062 0.00554 0.00492 1.00636 D17 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D20 -0.86866 -0.00002 -0.00509 -0.11630 -0.12132 -0.98998 D21 2.30542 -0.00077 -0.00463 -0.16059 -0.16529 2.14013 D22 -2.99721 -0.00039 -0.00535 -0.11732 -0.12258 -3.11979 D23 0.17688 -0.00114 -0.00489 -0.16160 -0.16656 0.01032 D24 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11327 D25 -1.87379 -0.00077 -0.00475 -0.16118 -0.16601 -2.03980 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 0.231621 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 -0.057132 0.098090 -0.040285 2 1 0 -0.039623 0.074187 1.032990 3 1 0 0.873194 0.347187 -0.518197 4 6 0 -1.152610 -0.152461 -0.725552 5 1 0 -2.066560 -0.383687 -0.202857 6 6 0 -1.261807 -0.133176 -2.229655 7 1 0 -0.303753 0.128818 -2.669072 8 1 0 -1.516575 -1.128728 -2.585327 9 6 0 -2.342873 0.859139 -2.718879 10 1 0 -3.300927 0.597144 -2.279462 11 1 0 -2.088105 1.854691 -2.363206 12 6 0 -2.452070 0.878424 -4.222981 13 1 0 -1.538120 1.109650 -4.745677 14 6 0 -3.547548 0.627873 -4.908248 15 1 0 -3.565057 0.651776 -5.981523 16 1 0 -4.477874 0.378776 -4.430336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073684 0.000000 3 H 1.075154 1.820424 0.000000 4 C 1.316221 2.093461 2.096790 0.000000 5 H 2.072761 2.417734 3.045615 1.077952 0.000000 6 C 2.509594 3.490212 2.778141 1.508184 2.195061 7 H 2.640508 3.711874 2.461535 2.139380 3.074470 8 H 3.179983 4.089084 3.487456 2.131744 2.556117 9 C 3.602592 4.471870 3.930418 2.532471 2.819811 10 H 3.973055 4.677811 4.537380 2.755323 2.607294 11 H 3.550557 4.347484 3.800778 2.754218 3.110934 12 C 4.882580 5.838829 5.006498 3.870831 4.231187 13 H 5.035602 6.058932 4.926192 4.231187 4.811083 14 C 6.013379 6.921734 6.236529 4.882580 5.035602 15 H 6.921734 7.871828 7.045479 5.838829 6.058932 16 H 6.236529 7.045479 6.628708 5.006498 4.926192 6 7 8 9 10 6 C 0.000000 7 H 1.086092 0.000000 8 H 1.087444 1.749106 0.000000 9 C 1.546846 2.166531 2.156900 0.000000 10 H 2.166531 3.058460 2.501219 1.086092 0.000000 11 H 2.156900 2.501219 3.045778 1.087444 1.749106 12 C 2.532471 2.755323 2.754218 1.508184 2.139380 13 H 2.819811 2.607294 3.110934 2.195061 3.074470 14 C 3.602592 3.973055 3.550557 2.509594 2.640508 15 H 4.471870 4.677811 4.347484 3.490212 3.711874 16 H 3.930418 4.537380 3.800778 2.778141 2.461535 11 12 13 14 15 11 H 0.000000 12 C 2.131744 0.000000 13 H 2.556117 1.077952 0.000000 14 C 3.179983 1.316221 2.072761 0.000000 15 H 4.089084 2.093461 2.417734 1.073684 0.000000 16 H 3.487456 2.096790 3.045615 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 1.745208 -0.264891 2.433981 2 1 0 1.762717 -0.288794 3.507256 3 1 0 2.675534 -0.015794 1.956070 4 6 0 0.649730 -0.515442 1.748715 5 1 0 -0.264220 -0.746669 2.271410 6 6 0 0.540533 -0.496157 0.244612 7 1 0 1.498587 -0.234163 -0.194805 8 1 0 0.285765 -1.491709 -0.111061 9 6 0 -0.540533 0.496157 -0.244612 10 1 0 -1.498587 0.234163 0.194805 11 1 0 -0.285765 1.491709 0.111061 12 6 0 -0.649730 0.515442 -1.748715 13 1 0 0.264220 0.746669 -2.271410 14 6 0 -1.745208 0.264891 -2.433981 15 1 0 -1.762717 0.288794 -3.507256 16 1 0 -2.675534 0.015794 -1.956070 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538538 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 212.6060642421 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 0.000700432 0.001399484 0.000195076 2 1 -0.000703728 -0.000350144 -0.000149013 3 1 -0.000600917 -0.000680100 -0.000742300 4 6 -0.001081962 0.000997737 0.001042207 5 1 0.000837846 -0.000687322 0.000034424 6 6 0.002989627 -0.002765884 -0.001592619 7 1 -0.000422421 0.000120913 0.000740714 8 1 -0.000808014 0.000905032 -0.000116617 9 6 -0.002989627 0.002765884 0.001592619 10 1 0.000422421 -0.000120913 -0.000740714 11 1 0.000808014 -0.000905032 0.000116617 12 6 0.001081962 -0.000997737 -0.001042207 13 1 -0.000837846 0.000687322 -0.000034424 14 6 -0.000700432 -0.001399484 -0.000195076 15 1 0.000703728 0.000350144 0.000149013 16 1 0.000600917 0.000680100 0.000742300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989627 RMS 0.001123267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001184015 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=-4.72994911D-04. Quartic linear search produced a step of 0.47763. Iteration 1 RMS(Cart)= 0.07648866 RMS(Int)= 0.00210100 Iteration 2 RMS(Cart)= 0.00279081 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 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R2 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R3 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R4 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R5 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R6 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R7 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R8 2.92311 0.00113 0.00670 0.00169 0.00839 2.93151 R9 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R10 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R11 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R12 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R13 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 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 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 A2 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A3 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A4 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A5 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A6 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A7 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A8 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 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 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A12 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A13 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A14 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A15 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A16 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A17 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A18 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A19 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A20 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A21 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 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 0.00679 0.00005 -0.00211 -0.00173 -0.00387 0.00292 D2 3.13644 0.00024 -0.02410 0.03172 0.00766 -3.13909 D3 -3.12575 -0.00055 0.00471 -0.03701 -0.03234 3.12509 D4 0.00389 -0.00036 -0.01729 -0.00356 -0.02081 -0.01692 D5 -0.01032 -0.00017 0.07955 0.05201 0.13160 0.12128 D6 2.03980 0.00061 0.07929 0.06692 0.14626 2.18606 D7 -2.14013 0.00009 0.07895 0.06170 0.14064 -1.99949 D8 3.11979 0.00001 0.05855 0.08414 0.14267 -3.02072 D9 -1.11327 0.00079 0.05829 0.09905 0.15733 -0.95594 D10 0.98998 0.00027 0.05794 0.09383 0.15172 1.14170 D11 -1.00636 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D12 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D16 1.00636 0.00050 0.00235 0.00982 0.01217 1.01854 D17 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D20 -0.98998 -0.00027 -0.05794 -0.09383 -0.15172 -1.14170 D21 2.14013 -0.00009 -0.07895 -0.06170 -0.14064 1.99949 D22 -3.11979 -0.00001 -0.05855 -0.08414 -0.14267 3.02072 D23 0.01032 0.00017 -0.07955 -0.05201 -0.13160 -0.12128 D24 1.11327 -0.00079 -0.05829 -0.09905 -0.15733 0.95594 D25 -2.03980 -0.00061 -0.07929 -0.06692 -0.14626 -2.18606 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 0.220342 0.001800 NO RMS Displacement 0.076735 0.001200 NO Predicted change in Energy=-3.946556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087404 0.135985 -0.063300 2 1 0 -0.054232 0.101782 1.009093 3 1 0 0.816175 0.434674 -0.561430 4 6 0 -1.170793 -0.191243 -0.734037 5 1 0 -2.053172 -0.500287 -0.200281 6 6 0 -1.291587 -0.170896 -2.238200 7 1 0 -0.323019 0.033122 -2.681042 8 1 0 -1.620676 -1.141979 -2.595505 9 6 0 -2.313093 0.896859 -2.710334 10 1 0 -3.281661 0.692841 -2.267492 11 1 0 -1.984004 1.867941 -2.353028 12 6 0 -2.433887 0.917206 -4.214496 13 1 0 -1.551508 1.226250 -4.748252 14 6 0 -3.517276 0.589978 -4.885233 15 1 0 -3.550448 0.624181 -5.957626 16 1 0 -4.420855 0.291289 -4.387103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074153 1.826189 0.000000 4 C 1.315559 2.090711 2.090360 0.000000 5 H 2.070712 2.412640 3.039364 1.076568 0.000000 6 C 2.504879 3.485729 2.760603 1.509142 2.200369 7 H 2.630336 3.700548 2.439623 2.135389 3.071177 8 H 3.224310 4.122355 3.544226 2.138073 2.517125 9 C 3.541103 4.423656 3.824098 2.528748 2.884431 10 H 3.920691 4.636987 4.446297 2.754787 2.684418 11 H 3.440874 4.259952 3.620094 2.742751 3.201189 12 C 4.832051 5.797720 4.913312 3.864927 4.274126 13 H 5.028027 6.054195 4.874628 4.274126 4.890464 14 C 5.934742 6.853764 6.123576 4.832051 5.028027 15 H 6.853764 7.812272 6.944223 5.797720 6.054195 16 H 6.123576 6.944223 6.487127 4.913312 4.874628 6 7 8 9 10 6 C 0.000000 7 H 1.084369 0.000000 8 H 1.085803 1.752738 0.000000 9 C 1.551286 2.169630 2.156267 0.000000 10 H 2.169630 3.059381 2.496603 1.084369 0.000000 11 H 2.156267 2.496603 3.041450 1.085803 1.752738 12 C 2.528748 2.754787 2.742751 1.509142 2.135389 13 H 2.884431 2.684418 3.201189 2.200369 3.071177 14 C 3.541103 3.920691 3.440874 2.504879 2.630336 15 H 4.423656 4.636987 4.259952 3.485729 3.700548 16 H 3.824098 4.446297 3.620094 2.760603 2.439623 11 12 13 14 15 11 H 0.000000 12 C 2.138073 0.000000 13 H 2.517125 1.076568 0.000000 14 C 3.224310 1.315559 2.070712 0.000000 15 H 4.122355 2.090711 2.412640 1.073451 0.000000 16 H 3.544226 2.090360 3.039364 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 1.714936 -0.226997 2.410966 2 1 0 1.748108 -0.261200 3.483359 3 1 0 2.618515 0.071692 1.912836 4 6 0 0.631547 -0.554225 1.740229 5 1 0 -0.250832 -0.863269 2.273986 6 6 0 0.510753 -0.533878 0.236067 7 1 0 1.479321 -0.329859 -0.206775 8 1 0 0.181664 -1.504960 -0.121238 9 6 0 -0.510753 0.533878 -0.236067 10 1 0 -1.479321 0.329859 0.206775 11 1 0 -0.181664 1.504960 0.121238 12 6 0 -0.631547 0.554225 -1.740229 13 1 0 0.250832 0.863269 -2.273986 14 6 0 -1.714936 0.226997 -2.410966 15 1 0 -1.748108 0.261200 -3.483359 16 1 0 -2.618515 -0.071692 -1.912836 --------------------------------------------------------------------- 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 213.1272245428 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 0.000463934 -0.000893706 0.000232232 2 1 0.000102458 0.000666107 -0.000073690 3 1 0.000355409 0.000622405 0.000194247 4 6 -0.000290179 -0.001517924 -0.000244105 5 1 -0.000593021 0.000562228 -0.000068423 6 6 0.000144095 -0.000182590 0.000846061 7 1 0.000053889 0.000192060 -0.000510966 8 1 0.000054019 0.000205957 0.000004209 9 6 -0.000144095 0.000182590 -0.000846061 10 1 -0.000053889 -0.000192060 0.000510966 11 1 -0.000054019 -0.000205957 -0.000004209 12 6 0.000290179 0.001517924 0.000244105 13 1 0.000593021 -0.000562228 0.000068423 14 6 -0.000463934 0.000893706 -0.000232232 15 1 -0.000102458 -0.000666107 0.000073690 16 1 -0.000355409 -0.000622405 -0.000194247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517924 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=-8.54438586D-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 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R2 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R3 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R4 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R5 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R6 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R7 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R8 2.93151 0.00054 -0.00168 0.00255 0.00086 2.93237 R9 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R10 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R11 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R12 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R13 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 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 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A2 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A3 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A4 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A5 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A6 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A7 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A8 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 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 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A12 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A13 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A14 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A15 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A16 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A17 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A18 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A19 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A20 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A21 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 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 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 D2 -3.13909 -0.00078 -0.00153 -0.02249 -0.02404 3.12006 D3 3.12509 0.00069 0.00648 0.01643 0.02292 -3.13517 D4 -0.01692 0.00017 0.00417 -0.00613 -0.00197 -0.01889 D5 0.12128 0.00010 -0.02637 0.03591 0.00952 0.13080 D6 2.18606 0.00029 -0.02931 0.04224 0.01292 2.19898 D7 -1.99949 0.00024 -0.02818 0.03904 0.01086 -1.98863 D8 -3.02072 -0.00040 -0.02859 0.01416 -0.01443 -3.03515 D9 -0.95594 -0.00021 -0.03153 0.02048 -0.01104 -0.96697 D10 1.14170 -0.00026 -0.03040 0.01729 -0.01310 1.12860 D11 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D12 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D16 1.01854 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D17 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D20 -1.14170 0.00026 0.03040 -0.01729 0.01310 -1.12860 D21 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D22 3.02072 0.00040 0.02859 -0.01416 0.01443 3.03515 D23 -0.12128 -0.00010 0.02637 -0.03591 -0.00952 -0.13080 D24 0.95594 0.00021 0.03153 -0.02048 0.01104 0.96697 D25 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19898 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 0.022388 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-6.113657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088269 0.131976 -0.067137 2 1 0 -0.059816 0.113629 1.005633 3 1 0 0.814403 0.439329 -0.562807 4 6 0 -1.169986 -0.200788 -0.738751 5 1 0 -2.057900 -0.498050 -0.206596 6 6 0 -1.292364 -0.173721 -2.242206 7 1 0 -0.325248 0.030859 -2.689107 8 1 0 -1.626332 -1.141014 -2.604897 9 6 0 -2.312316 0.899684 -2.706327 10 1 0 -3.279432 0.695104 -2.259426 11 1 0 -1.978348 1.866977 -2.343637 12 6 0 -2.434694 0.926751 -4.209783 13 1 0 -1.546780 1.224013 -4.741937 14 6 0 -3.516411 0.593987 -4.881396 15 1 0 -3.544864 0.612334 -5.954166 16 1 0 -4.419083 0.286634 -4.385726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073304 0.000000 3 H 1.074696 1.824924 0.000000 4 C 1.316021 2.091461 2.092489 0.000000 5 H 2.072638 2.415779 3.042317 1.077007 0.000000 6 C 2.504840 3.485714 2.763093 1.508671 2.198850 7 H 2.634599 3.705187 2.446795 2.138021 3.073221 8 H 3.228989 4.130862 3.553140 2.138873 2.520218 9 C 3.535687 4.412514 3.818766 2.527313 2.875246 10 H 3.912386 4.622190 4.438853 2.750424 2.670181 11 H 3.430026 4.239411 3.606798 2.739482 3.188515 12 C 4.826892 5.788071 4.908629 3.862498 4.265857 13 H 5.017326 6.039750 4.863748 4.265857 4.878121 14 C 5.928128 6.843676 6.118013 4.826892 5.017326 15 H 6.843676 7.799555 6.935409 5.788071 6.039750 16 H 6.118013 6.935409 6.482855 4.908629 4.863748 6 7 8 9 10 6 C 0.000000 7 H 1.084844 0.000000 8 H 1.085696 1.753053 0.000000 9 C 1.551743 2.168776 2.155298 0.000000 10 H 2.168776 3.058275 2.494678 1.084844 0.000000 11 H 2.155298 2.494678 3.039768 1.085696 1.753053 12 C 2.527313 2.750424 2.739482 1.508671 2.138021 13 H 2.875246 2.670181 3.188515 2.198850 3.073221 14 C 3.535687 3.912386 3.430026 2.504840 2.634599 15 H 4.412514 4.622190 4.239411 3.485714 3.705187 16 H 3.818766 4.438853 3.606798 2.763093 2.446795 11 12 13 14 15 11 H 0.000000 12 C 2.138873 0.000000 13 H 2.520218 1.077007 0.000000 14 C 3.228989 1.316021 2.072638 0.000000 15 H 4.130862 2.091461 2.415779 1.073304 0.000000 16 H 3.553140 2.092489 3.042317 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 1.714071 -0.231005 2.407130 2 1 0 1.742524 -0.249352 3.479900 3 1 0 2.616743 0.076348 1.911459 4 6 0 0.632354 -0.563770 1.735516 5 1 0 -0.255560 -0.861032 2.267671 6 6 0 0.509976 -0.536702 0.232061 7 1 0 1.477092 -0.332122 -0.214841 8 1 0 0.176008 -1.503996 -0.130630 9 6 0 -0.509976 0.536702 -0.232061 10 1 0 -1.477092 0.332122 0.214841 11 1 0 -0.176008 1.503996 0.130630 12 6 0 -0.632354 0.563770 -1.735516 13 1 0 0.255560 0.861032 -2.267671 14 6 0 -1.714071 0.231005 -2.407130 15 1 0 -1.742524 0.249352 -3.479900 16 1 0 -2.616743 -0.076348 -1.911459 --------------------------------------------------------------------- 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 213.1831699359 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 -0.000035735 0.000376146 0.000076264 2 1 0.000121364 -0.000132213 0.000052021 3 1 0.000058461 -0.000246712 0.000029552 4 6 -0.000291544 0.000336801 0.000016586 5 1 0.000128374 -0.000201328 -0.000006454 6 6 0.000339292 -0.000633665 -0.000060800 7 1 -0.000045230 -0.000051177 0.000012064 8 1 0.000149452 0.000056668 0.000025407 9 6 -0.000339292 0.000633665 0.000060800 10 1 0.000045230 0.000051177 -0.000012064 11 1 -0.000149452 -0.000056668 -0.000025407 12 6 0.000291544 -0.000336801 -0.000016586 13 1 -0.000128374 0.000201328 0.000006454 14 6 0.000035735 -0.000376146 -0.000076264 15 1 -0.000121364 0.000132213 -0.000052021 16 1 -0.000058461 0.000246712 -0.000029552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633665 RMS 0.000209739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664982 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=-6.48187126D-06. Quartic linear search produced a step of -0.22202. Iteration 1 RMS(Cart)= 0.00698922 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 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R2 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R3 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R4 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R5 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R6 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R7 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R8 2.93237 0.00066 -0.00019 0.00204 0.00185 2.93421 R9 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R10 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R11 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R12 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R13 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 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 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A2 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A3 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A4 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A5 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A6 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A7 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A8 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 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 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A12 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A13 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A14 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A15 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A16 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A17 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A18 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A19 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A20 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A21 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 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 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 D2 3.12006 0.00022 0.00534 -0.00008 0.00526 3.12531 D3 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D4 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D5 0.13080 -0.00007 -0.00211 -0.01019 -0.01230 0.11850 D6 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D7 -1.98863 -0.00008 -0.00241 -0.01016 -0.01256 -2.00120 D8 -3.03515 0.00008 0.00320 -0.00973 -0.00652 -3.04167 D9 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D10 1.12860 0.00008 0.00291 -0.00969 -0.00679 1.12181 D11 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D12 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D16 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D17 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D20 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D21 1.98863 0.00008 0.00241 0.01016 0.01256 2.00120 D22 3.03515 -0.00008 -0.00320 0.00973 0.00652 3.04167 D23 -0.13080 0.00007 0.00211 0.01019 0.01230 -0.11850 D24 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D25 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 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 0.018599 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-7.091963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085694 0.130884 -0.063908 2 1 0 -0.056873 0.109998 1.008865 3 1 0 0.819976 0.429875 -0.559146 4 6 0 -1.169037 -0.195806 -0.736368 5 1 0 -2.057797 -0.491223 -0.204733 6 6 0 -1.289427 -0.170851 -2.240434 7 1 0 -0.322759 0.038494 -2.685935 8 1 0 -1.616490 -1.140680 -2.602236 9 6 0 -2.315253 0.896814 -2.708099 10 1 0 -3.281921 0.687469 -2.262598 11 1 0 -1.988190 1.866643 -2.346297 12 6 0 -2.435643 0.921769 -4.212166 13 1 0 -1.546883 1.217186 -4.743800 14 6 0 -3.518986 0.595079 -4.884626 15 1 0 -3.547807 0.615965 -5.957398 16 1 0 -4.424656 0.296088 -4.389388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073363 0.000000 3 H 1.074661 1.824786 0.000000 4 C 1.316267 2.091952 2.092620 0.000000 5 H 2.072689 2.416192 3.042303 1.076940 0.000000 6 C 2.505451 3.486547 2.763546 1.509084 2.199343 7 H 2.634343 3.705045 2.445865 2.138200 3.073649 8 H 3.225418 4.127548 3.546439 2.138800 2.522809 9 C 3.542503 4.419862 3.829582 2.528903 2.873981 10 H 3.919170 4.629998 4.449008 2.752060 2.668820 11 H 3.441170 4.251224 3.625467 2.741639 3.186012 12 C 4.832784 5.794539 4.917883 3.864510 4.266008 13 H 5.021605 6.044762 4.871674 4.266008 4.876763 14 C 5.936522 6.852355 6.128920 4.832784 5.021605 15 H 6.852355 7.808422 6.946459 5.794539 6.044762 16 H 6.128920 6.946459 6.495754 4.917883 4.871674 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.169617 3.058926 2.496226 1.084778 0.000000 11 H 2.156585 2.496226 3.040997 1.085560 1.752483 12 C 2.528903 2.752060 2.741639 1.509084 2.138200 13 H 2.873981 2.668820 3.186012 2.199343 3.073649 14 C 3.542503 3.919170 3.441170 2.505451 2.634343 15 H 4.419862 4.629998 4.251224 3.486547 3.705045 16 H 3.829582 4.449008 3.625467 2.763546 2.445865 11 12 13 14 15 11 H 0.000000 12 C 2.138800 0.000000 13 H 2.522809 1.076940 0.000000 14 C 3.225418 1.316267 2.072689 0.000000 15 H 4.127548 2.091952 2.416192 1.073363 0.000000 16 H 3.546439 2.092620 3.042303 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 1.716646 -0.232097 2.410359 2 1 0 1.745467 -0.252984 3.483132 3 1 0 2.622316 0.066894 1.915121 4 6 0 0.633303 -0.558787 1.737899 5 1 0 -0.255457 -0.854204 2.269533 6 6 0 0.512913 -0.533832 0.233832 7 1 0 1.479581 -0.324487 -0.211669 8 1 0 0.185850 -1.503662 -0.127969 9 6 0 -0.512913 0.533832 -0.233832 10 1 0 -1.479581 0.324487 0.211669 11 1 0 -0.185850 1.503662 0.127969 12 6 0 -0.633303 0.558787 -1.737899 13 1 0 0.255457 0.854204 -2.269533 14 6 0 -1.716646 0.232097 -2.410359 15 1 0 -1.745467 0.252984 -3.483132 16 1 0 -2.622316 -0.066894 -1.915121 --------------------------------------------------------------------- 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 213.0814237022 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 -0.000125006 -0.000096075 -0.000099917 2 1 0.000017580 -0.000012504 0.000007162 3 1 -0.000016371 0.000040816 0.000015790 4 6 0.000097159 0.000132765 -0.000015692 5 1 -0.000000675 0.000010228 -0.000013842 6 6 0.000098544 -0.000132180 0.000067678 7 1 -0.000008129 0.000020499 0.000010827 8 1 -0.000030613 0.000008217 -0.000011485 9 6 -0.000098544 0.000132180 -0.000067678 10 1 0.000008129 -0.000020499 -0.000010827 11 1 0.000030613 -0.000008217 0.000011485 12 6 -0.000097159 -0.000132765 0.000015692 13 1 0.000000675 -0.000010228 0.000013842 14 6 0.000125006 0.000096075 0.000099917 15 1 -0.000017580 0.000012504 -0.000007162 16 1 0.000016371 -0.000040816 -0.000015790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132765 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=-4.65130468D-07. Quartic linear search produced a step of -0.05173. Iteration 1 RMS(Cart)= 0.00039090 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 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R2 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R3 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R4 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R5 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R6 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R7 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R8 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R9 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R10 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R11 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R12 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R13 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 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 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A2 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A3 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A4 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A5 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A6 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A7 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A8 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 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 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A12 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A13 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A14 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A15 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A16 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A17 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A18 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A19 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A20 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A21 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 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 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 D2 3.12531 0.00002 -0.00027 0.00107 0.00080 3.12612 D3 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D4 -0.02021 0.00004 0.00007 0.00149 0.00156 -0.01865 D5 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D6 2.18550 0.00002 0.00070 -0.00078 -0.00009 2.18542 D7 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D8 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D9 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D10 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D11 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D12 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D16 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D17 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02862 D20 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D21 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D22 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D23 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D24 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D25 -2.18550 -0.00002 -0.00070 0.00078 0.00009 -2.18542 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 0.001423 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.525780D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5091 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5091 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = -0.0002 ! ! 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) 116.3187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8619 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8191 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.677 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8019 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5127 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9634 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9646 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3624 -DE/DX = -0.0001 ! ! A10 A(7,6,8) 107.699 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3532 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3532 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3624 -DE/DX = -0.0001 ! ! A16 A(10,9,11) 107.699 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9634 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9646 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5127 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.677 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8619 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8191 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1732 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.0672 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.948 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.158 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7897 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.22 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6602 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2751 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8447 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2751 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.229 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9332 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8378 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.229 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8378 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9332 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2751 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6602 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2751 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7897 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.8447 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.22 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.0672 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.158 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1732 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085694 0.130884 -0.063908 2 1 0 -0.056873 0.109998 1.008865 3 1 0 0.819976 0.429875 -0.559146 4 6 0 -1.169037 -0.195806 -0.736368 5 1 0 -2.057797 -0.491223 -0.204733 6 6 0 -1.289427 -0.170851 -2.240434 7 1 0 -0.322759 0.038494 -2.685935 8 1 0 -1.616490 -1.140680 -2.602236 9 6 0 -2.315253 0.896814 -2.708099 10 1 0 -3.281921 0.687469 -2.262598 11 1 0 -1.988190 1.866643 -2.346297 12 6 0 -2.435643 0.921769 -4.212166 13 1 0 -1.546883 1.217186 -4.743800 14 6 0 -3.518986 0.595079 -4.884626 15 1 0 -3.547807 0.615965 -5.957398 16 1 0 -4.424656 0.296088 -4.389388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073363 0.000000 3 H 1.074661 1.824786 0.000000 4 C 1.316267 2.091952 2.092620 0.000000 5 H 2.072689 2.416192 3.042303 1.076940 0.000000 6 C 2.505451 3.486547 2.763546 1.509084 2.199343 7 H 2.634343 3.705045 2.445865 2.138200 3.073649 8 H 3.225418 4.127548 3.546439 2.138800 2.522809 9 C 3.542503 4.419862 3.829582 2.528903 2.873981 10 H 3.919170 4.629998 4.449008 2.752060 2.668820 11 H 3.441170 4.251224 3.625467 2.741639 3.186012 12 C 4.832784 5.794539 4.917883 3.864510 4.266008 13 H 5.021605 6.044762 4.871674 4.266008 4.876763 14 C 5.936522 6.852355 6.128920 4.832784 5.021605 15 H 6.852355 7.808422 6.946459 5.794539 6.044762 16 H 6.128920 6.946459 6.495754 4.917883 4.871674 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.169617 3.058926 2.496226 1.084778 0.000000 11 H 2.156585 2.496226 3.040997 1.085560 1.752483 12 C 2.528903 2.752060 2.741639 1.509084 2.138200 13 H 2.873981 2.668820 3.186012 2.199343 3.073649 14 C 3.542503 3.919170 3.441170 2.505451 2.634343 15 H 4.419862 4.629998 4.251224 3.486547 3.705045 16 H 3.829582 4.449008 3.625467 2.763546 2.445865 11 12 13 14 15 11 H 0.000000 12 C 2.138800 0.000000 13 H 2.522809 1.076940 0.000000 14 C 3.225418 1.316267 2.072689 0.000000 15 H 4.127548 2.091952 2.416192 1.073363 0.000000 16 H 3.546439 2.092620 3.042303 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 1.716646 -0.232097 2.410359 2 1 0 1.745467 -0.252984 3.483132 3 1 0 2.622316 0.066894 1.915121 4 6 0 0.633303 -0.558787 1.737899 5 1 0 -0.255457 -0.854204 2.269533 6 6 0 0.512913 -0.533832 0.233832 7 1 0 1.479581 -0.324487 -0.211669 8 1 0 0.185850 -1.503662 -0.127969 9 6 0 -0.512913 0.533832 -0.233832 10 1 0 -1.479581 0.324487 0.211669 11 1 0 -0.185850 1.503662 0.127969 12 6 0 -0.633303 0.558787 -1.737899 13 1 0 0.255457 0.854204 -2.269533 14 6 0 -1.716646 0.232097 -2.410359 15 1 0 -1.745467 0.252984 -3.483132 16 1 0 -2.622316 -0.066894 -1.915121 --------------------------------------------------------------------- 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 5.195589 0.396000 0.399789 0.544546 -0.040987 -0.080069 2 H 0.396000 0.466138 -0.021660 -0.051139 -0.002113 0.002627 3 H 0.399789 -0.021660 0.469510 -0.054793 0.002309 -0.001949 4 C 0.544546 -0.051139 -0.054793 5.268736 0.398230 0.273915 5 H -0.040987 -0.002113 0.002309 0.398230 0.459304 -0.040130 6 C -0.080069 0.002627 -0.001949 0.273915 -0.040130 5.462744 7 H 0.001781 0.000055 0.002262 -0.049610 0.002210 0.391638 8 H 0.000952 -0.000059 0.000058 -0.045512 -0.000551 0.382626 9 C 0.000761 -0.000070 0.000056 -0.082108 -0.000137 0.234614 10 H 0.000182 0.000000 0.000003 -0.000105 0.001403 -0.043505 11 H 0.000918 -0.000010 0.000061 0.000961 0.000209 -0.049120 12 C -0.000055 0.000001 -0.000001 0.004452 -0.000032 -0.082108 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001781 0.000952 0.000761 0.000182 0.000918 -0.000055 2 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 3 H 0.002262 0.000058 0.000056 0.000003 0.000061 -0.000001 4 C -0.049610 -0.045512 -0.082108 -0.000105 0.000961 0.004452 5 H 0.002210 -0.000551 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391638 0.382626 0.234614 -0.043505 -0.049120 -0.082108 7 H 0.499307 -0.022600 -0.043505 0.002814 -0.001048 -0.000105 8 H -0.022600 0.501041 -0.049120 -0.001048 0.003368 0.000961 9 C -0.043505 -0.049120 5.462744 0.391638 0.382626 0.273915 10 H 0.002814 -0.001048 0.391638 0.499307 -0.022600 -0.049610 11 H -0.001048 0.003368 0.382626 -0.022600 0.501041 -0.045512 12 C -0.000105 0.000961 0.273915 -0.049610 -0.045512 5.268736 13 H 0.001403 0.000209 -0.040130 0.002210 -0.000551 0.398230 14 C 0.000182 0.000918 -0.080069 0.001781 0.000952 0.544546 15 H 0.000000 -0.000010 0.002627 0.000055 -0.000059 -0.051139 16 H 0.000003 0.000061 -0.001949 0.002262 0.000058 -0.054793 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000761 -0.000070 0.000056 7 H 0.001403 0.000182 0.000000 0.000003 8 H 0.000209 0.000918 -0.000010 0.000061 9 C -0.040130 -0.080069 0.002627 -0.001949 10 H 0.002210 0.001781 0.000055 0.002262 11 H -0.000551 0.000952 -0.000059 0.000058 12 C 0.398230 0.544546 -0.051139 -0.054793 13 H 0.459304 -0.040987 -0.002113 0.002309 14 C -0.040987 5.195589 0.396000 0.399789 15 H -0.002113 0.396000 0.466138 -0.021660 16 H 0.002309 0.399789 -0.021660 0.469510 Mulliken atomic charges: 1 1 C -0.419410 2 H 0.210230 3 H 0.204356 4 C -0.207486 5 H 0.220284 6 C -0.451894 7 H 0.215213 8 H 0.228707 9 C -0.451894 10 H 0.215213 11 H 0.228707 12 C -0.207486 13 H 0.220284 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 -0.004824 2 H 0.000000 3 H 0.000000 4 C 0.012798 5 H 0.000000 6 C -0.007974 7 H 0.000000 8 H 0.000000 9 C -0.007974 10 H 0.000000 11 H 0.000000 12 C 0.012798 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= -37.4021 YY= -41.9104 ZZ= -37.8732 XY= 2.1379 XZ= -0.8426 YZ= -0.0117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -2.8485 ZZ= 1.1887 XY= 2.1379 XZ= -0.8426 YZ= -0.0117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.3386 YYYY= -113.1797 ZZZZ= -721.8391 XXXY= 46.8473 XXXZ= -206.8859 YYYX= 43.1067 YYYZ= 71.4368 ZZZX= -197.4413 ZZZY= 56.3985 XXYY= -90.8482 XXZZ= -183.5291 YYZZ= -166.1897 XXYZ= 28.4020 YYXZ= -84.4599 ZZXY= 19.8008 N-N= 2.130814237022D+02 E-N=-9.643366092957D+02 KE= 2.312814612446D+02 Symmetry AG KE= 1.171595221804D+02 Symmetry AU KE= 1.141219390642D+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 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07336319 B2=1.07466068 B3=1.31626737 B4=1.0769404 B5=1.50908354 B6=1.08477793 B7=1.08556 B8=1.55271928 B9=1.08477793 B10=1.08556 B11=1.50908354 B12=1.0769404 B13=1.31626737 B14=1.07336319 B15=1.07466068 A1=116.31865134 A2=121.81910665 A3=119.67699105 A4=124.80190851 A5=109.96337141 A6=109.96460925 A7=111.36240014 A8=109.41087245 A9=108.35316207 A10=111.36240014 A11=115.51266201 A12=124.80190851 A13=121.86188566 A14=121.81910665 D1=-179.78660799 D2=179.94797872 D3=-1.15801855 D4=6.78966529 D5=125.22001837 D6=-114.66017417 D7=-58.22896061 D8=58.93321205 D9=180. D10=-64.27508321 D11=114.66017417 D12=-179.06718705 D13=1.15801855 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.085694175,0.13088403 75,-0.0639077979|H,-0.0568725691,0.1099975776,1.0088650662|H,0.8199763 897,0.4298753988,-0.5591456854|C,-1.1690368475,-0.1958055891,-0.736367 6997|H,-2.0577968775,-0.49122273,-0.2047334854|C,-1.2894266781,-0.1708 506045,-2.2404344133|H,-0.3227587793,0.0384940003,-2.6859354324|H,-1.6 164896822,-1.1406804481,-2.6022359867|C,-2.315253311,0.8968135665,-2.7 0809892|H,-3.2819212097,0.6874689618,-2.2625979009|H,-1.9881903069,1.8 666434101,-2.3462973466|C,-2.4356431415,0.9217685511,-4.2121656336|H,- 1.5468831116,1.217185692,-4.7437998479|C,-3.5189858141,0.5950789246,-4 .8846255355|H,-3.54780742,0.6159653844,-5.9573983995|H,-4.4246563787,0 .2960875632,-4.3893876479||Version=IA32W-G03RevE.01|State=1-AG|HF=-231 .6925351|RMSD=7.432e-009|RMSF=6.411e-005|Thermal=0.|Dipole=0.,0.,0.|PG =CI [X(C6H10)]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 10:35:11 2011.