Entering Link 1 = C:\G03W\l1.exe PID= 4828. 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=react_anti.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) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 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 -1.967719 -0.076537 -4.805933 14 6 0 -3.017861 1.742363 -4.948533 15 1 0 -3.017861 1.742363 -6.018533 16 1 0 -3.481185 2.544863 -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 5.193724 6.197126 5.159853 4.204707 4.665845 14 C 6.052379 6.954571 6.170434 4.967682 5.193724 15 H 6.954571 7.898773 6.975967 5.912915 6.197126 16 H 6.170434 6.975967 6.399088 5.075263 5.159853 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 2.790944 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.569911 4.558768 4.778395 3.490808 3.959267 16 H 4.077159 4.203142 4.619116 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092225 2.822210 -0.382708 2 1 0 -1.982519 3.415739 -0.382708 3 1 0 -0.201931 3.193166 -0.846032 4 6 0 -1.092225 1.600649 0.204111 5 1 0 -1.982519 1.229693 0.667434 6 6 0 0.189132 0.746411 0.204111 7 1 0 0.765689 0.968256 -0.669540 8 1 0 0.765689 0.968256 1.077762 9 6 0 -0.189132 -0.746411 0.204111 10 1 0 -0.765689 -0.968256 1.077762 11 1 0 -0.765689 -0.968256 -0.669540 12 6 0 1.092225 -1.600649 0.204111 13 1 0 1.982519 -1.229693 0.667434 14 6 0 1.092225 -2.822210 -0.382708 15 1 0 1.982519 -3.415739 -0.382708 16 1 0 0.201931 -3.193166 -0.846032 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999506 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.0228521530 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.680423481 A.U. after 11 cycles Convg = 0.7526D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.393695 0.400240 0.540279 -0.038747 -0.085221 2 H 0.393695 0.465166 -0.018942 -0.051098 -0.001298 0.002660 3 H 0.400240 -0.018942 0.462601 -0.054058 0.001977 -0.001515 4 C 0.540279 -0.051098 -0.054058 5.279350 0.398170 0.277474 5 H -0.038747 -0.001298 0.001977 0.398170 0.446715 -0.032732 6 C -0.085221 0.002660 -0.001515 0.277474 -0.032732 5.451894 7 H -0.000123 0.000062 0.001594 -0.044267 0.001708 0.390349 8 H -0.001315 -0.000060 0.000265 -0.046700 0.001077 0.385055 9 C 0.002988 -0.000073 0.000022 -0.079922 -0.002079 0.235495 10 H 0.000064 0.000001 0.000001 -0.000954 0.001798 -0.047788 11 H 0.000156 -0.000003 0.000007 0.000213 0.000480 -0.043420 12 C -0.000070 0.000000 0.000000 0.004623 0.000011 -0.079922 13 H -0.000001 0.000000 0.000000 0.000011 0.000002 -0.002079 14 C 0.000000 0.000000 0.000000 -0.000070 -0.000001 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 7 8 9 10 11 12 1 C -0.000123 -0.001315 0.002988 0.000064 0.000156 -0.000070 2 H 0.000062 -0.000060 -0.000073 0.000001 -0.000003 0.000000 3 H 0.001594 0.000265 0.000022 0.000001 0.000007 0.000000 4 C -0.044267 -0.046700 -0.079922 -0.000954 0.000213 0.004623 5 H 0.001708 0.001077 -0.002079 0.001798 0.000480 0.000011 6 C 0.390349 0.385055 0.235495 -0.047788 -0.043420 -0.079922 7 H 0.482023 -0.022764 -0.043420 0.003161 -0.001327 0.000213 8 H -0.022764 0.500974 -0.047788 -0.001736 0.003161 -0.000954 9 C -0.043420 -0.047788 5.451894 0.385055 0.390349 0.277474 10 H 0.003161 -0.001736 0.385055 0.500974 -0.022764 -0.046700 11 H -0.001327 0.003161 0.390349 -0.022764 0.482023 -0.044267 12 C 0.000213 -0.000954 0.277474 -0.046700 -0.044267 5.279350 13 H 0.000480 0.001798 -0.032732 0.001077 0.001708 0.398170 14 C 0.000156 0.000064 -0.085221 -0.001315 -0.000123 0.540279 15 H -0.000003 0.000001 0.002660 -0.000060 0.000062 -0.051098 16 H 0.000007 0.000001 -0.001515 0.000265 0.001594 -0.054058 13 14 15 16 1 C -0.000001 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 0.000011 -0.000070 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002079 0.002988 -0.000073 0.000022 7 H 0.000480 0.000156 -0.000003 0.000007 8 H 0.001798 0.000064 0.000001 0.000001 9 C -0.032732 -0.085221 0.002660 -0.001515 10 H 0.001077 -0.001315 -0.000060 0.000265 11 H 0.001708 -0.000123 0.000062 0.001594 12 C 0.398170 0.540279 -0.051098 -0.054058 13 H 0.446715 -0.038747 -0.001298 0.001977 14 C -0.038747 5.213507 0.393695 0.400240 15 H -0.001298 0.393695 0.465166 -0.018942 16 H 0.001977 0.400240 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.425453 2 H 0.209889 3 H 0.207809 4 C -0.223050 5 H 0.222919 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.453186 10 H 0.228921 11 H 0.232151 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 2 H 0.000000 3 H 0.000000 4 C -0.000132 5 H 0.000000 6 C 0.007886 7 H 0.000000 8 H 0.000000 9 C 0.007886 10 H 0.000000 11 H 0.000000 12 C -0.000132 13 H 0.000000 14 C -0.007755 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9842 YY= -39.7306 ZZ= -40.8261 XY= 0.3277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1961 YY= -0.5503 ZZ= -1.6458 XY= 0.3277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8291 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.9979 XYZ= -1.4380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.6427 YYYY= -950.3655 ZZZZ= -82.5186 XXXY= 168.0895 XXXZ= 0.0000 YYYX= 170.5995 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.6427 XXZZ= -60.8939 YYZZ= -185.7033 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 71.7660 N-N= 2.110228521530D+02 E-N=-9.601092191837D+02 KE= 2.311245366434D+02 Symmetry A KE= 1.168878140800D+02 Symmetry B KE= 1.142367225634D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050783108 0.000706344 -0.019601848 2 1 0.005397943 -0.000374988 0.002148792 3 1 0.004206242 0.000550383 0.003081917 4 6 0.060491754 -0.001885085 0.007456998 5 1 -0.004512878 -0.001051749 -0.001996300 6 6 -0.021033358 0.008702820 0.029450993 7 1 0.008365133 0.002226488 -0.003029776 8 1 0.000332230 -0.010296779 -0.004550591 9 6 0.018053542 -0.013864012 -0.029450993 10 1 -0.009083387 -0.004860670 0.004550591 11 1 -0.002254371 0.008357661 0.003029776 12 6 -0.031878408 0.051444853 -0.007456998 13 1 0.001345598 -0.004434142 0.001996300 14 6 0.026003266 -0.043626289 0.019601848 15 1 -0.003023721 0.004487262 -0.002148792 16 1 -0.001626475 0.003917904 -0.003081917 ------------------------------------------------------------------- Cartesian Forces: Max 0.060491754 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847563 RMS 0.009129283 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=-1.52241036D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859790 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 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 0.00210 0.00000 0.00542 0.00542 2.02743 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R10 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A3 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A8 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A12 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A13 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A14 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A18 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D2 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D3 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D4 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D5 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D6 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D7 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D8 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D9 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D10 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D11 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D12 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D13 -3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D14 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D15 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D16 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D17 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D18 -3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D19 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D20 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D21 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D22 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D23 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D24 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D25 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D26 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.166238 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004655 0.008142 0.014092 2 1 0 -0.013994 -0.020285 1.086609 3 1 0 0.947844 0.069208 -0.475875 4 6 0 -1.120116 -0.026341 -0.680149 5 1 0 -2.060687 -0.078717 -0.164395 6 6 0 -1.172929 -0.001539 -2.203336 7 1 0 -0.287727 0.500758 -2.570949 8 1 0 -1.168186 -1.021496 -2.574283 9 6 0 -2.432730 0.725807 -2.745197 10 1 0 -3.318410 0.219936 -2.374250 11 1 0 -2.440329 1.743563 -2.377584 12 6 0 -2.480615 0.759144 -4.268384 13 1 0 -2.055688 -0.081603 -4.784138 14 6 0 -3.008483 1.742403 -4.962625 15 1 0 -3.028431 1.720101 -6.035142 16 1 0 -3.431847 2.597824 -4.472659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072934 0.000000 3 H 1.072870 1.836980 0.000000 4 C 1.314311 2.084460 2.080220 0.000000 5 H 2.065592 2.399454 3.028227 1.073974 0.000000 6 C 2.506381 3.488154 2.736203 1.524304 2.225163 7 H 2.646741 3.704611 2.470264 2.132095 3.044779 8 H 3.018881 3.966953 3.173411 2.140185 2.737326 9 C 3.744899 4.592349 4.124224 2.559903 2.728775 10 H 4.090233 4.791077 4.671988 2.786239 2.560180 11 H 3.829401 4.582455 4.230801 2.785105 2.891892 12 C 5.003397 5.947073 5.158824 3.917062 4.209641 13 H 5.218985 6.215943 5.254054 4.209641 4.619747 14 C 6.066165 6.976193 6.211524 5.003397 5.218985 15 H 6.976193 7.926860 7.031477 5.947073 6.215943 16 H 6.211524 7.031477 6.445919 5.158824 5.254054 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.085328 1.758544 0.000000 9 C 1.552335 2.163804 2.163643 0.000000 10 H 2.163643 3.050015 2.490910 1.085328 0.000000 11 H 2.163804 2.493121 3.050015 1.082139 1.758544 12 C 2.559903 2.785105 2.786239 1.524304 2.140185 13 H 2.728775 2.891892 2.560180 2.225163 2.737326 14 C 3.744899 3.829401 4.090233 2.506381 3.018881 15 H 4.592349 4.582455 4.791077 3.488154 3.966953 16 H 4.124224 4.230801 4.671988 2.736203 3.173411 11 12 13 14 15 11 H 0.000000 12 C 2.132095 0.000000 13 H 3.044779 1.073974 0.000000 14 C 2.646741 1.314311 2.065592 0.000000 15 H 3.704611 2.084460 2.399454 1.072934 0.000000 16 H 2.470264 2.080220 3.028227 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071539 3.032239 -0.385759 2 1 0 -0.700426 3.901049 -0.356471 3 1 0 0.858817 3.106429 -0.914893 4 6 0 -0.426631 1.911499 0.201834 5 1 0 -1.367400 1.861648 0.717479 6 6 0 0.426631 0.648399 0.206762 7 1 0 1.059697 0.656471 -0.670841 8 1 0 1.060560 0.652971 1.087699 9 6 0 -0.426631 -0.648399 0.206762 10 1 0 -1.060560 -0.652971 1.087699 11 1 0 -1.059697 -0.656471 -0.670841 12 6 0 0.426631 -1.911499 0.201834 13 1 0 1.367400 -1.861648 0.717479 14 6 0 0.071539 -3.032239 -0.385759 15 1 0 0.700426 -3.901049 -0.356471 16 1 0 -0.858817 -3.106429 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799317 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.3483124619 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.688587660 A.U. after 12 cycles Convg = 0.9385D-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 -0.001367055 0.001047011 0.000001666 2 1 0.002169745 -0.000253102 0.000035005 3 1 0.002519185 0.000256794 0.002071390 4 6 -0.001174865 0.000958231 -0.006374990 5 1 -0.002540144 -0.001476952 -0.000586070 6 6 -0.003846041 0.003090802 0.005132974 7 1 0.001415432 -0.001353261 -0.002512392 8 1 -0.000053132 -0.000608557 -0.001209852 9 6 0.004599733 -0.001785368 -0.005132974 10 1 -0.000500459 -0.000350292 0.001209852 11 1 -0.001879674 0.000549169 0.002512392 12 6 0.001417285 -0.000538348 0.006374990 13 1 -0.000009006 -0.002938306 0.000586070 14 6 0.001590265 -0.000660399 -0.000001666 15 1 -0.001304065 0.001752504 -0.000035005 16 1 -0.001037202 0.002310075 -0.002071390 ------------------------------------------------------------------- Cartesian Forces: Max 0.006374990 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004871720 RMS 0.001852889 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= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.607711000.000001000.000001000.00000 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=-2.57020803D-03. Quartic linear search produced a step of 0.05576. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.09426917 RMS(Int)= 0.00449441 Iteration 2 RMS(Cart)= 0.00590558 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R2 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R3 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R4 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R5 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R6 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R7 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R8 2.93349 -0.00431 0.00130 -0.01147 -0.01017 2.92332 R9 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R10 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R11 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R12 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R13 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R14 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R15 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 A1 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 A2 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A3 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A4 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A5 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A6 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A7 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A8 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A9 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A10 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A11 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A12 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A13 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A14 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A15 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A16 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A17 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A18 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A19 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A20 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A21 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A22 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A23 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A24 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 D1 0.00580 0.00019 0.00032 0.00230 0.00259 0.00839 D2 -3.13177 0.00043 0.00055 0.01438 0.01497 -3.11680 D3 -3.13214 0.00005 0.00053 -0.00176 -0.00127 -3.13342 D4 0.01348 0.00028 0.00075 0.01032 0.01111 0.02458 D5 -0.46305 0.00058 0.00338 0.11787 0.12126 -0.34178 D6 1.59616 0.00095 0.00141 0.11635 0.11780 1.71395 D7 -2.57448 0.00054 0.00243 0.10964 0.11209 -2.46239 D8 2.68247 0.00080 0.00360 0.12961 0.13317 2.81565 D9 -1.54151 0.00117 0.00163 0.12809 0.12971 -1.41180 D10 0.57104 0.00076 0.00265 0.12139 0.12401 0.69505 D11 -1.03513 0.00070 0.00067 0.01693 0.01760 -1.01754 D12 1.02867 -0.00017 -0.00103 0.00439 0.00335 1.03203 D13 3.13459 0.00093 -0.00039 0.02107 0.02067 -3.12793 D14 -3.14105 -0.00040 0.00003 0.00025 0.00028 -3.14077 D15 -1.07724 -0.00127 -0.00168 -0.01229 -0.01396 -1.09121 D16 1.02867 -0.00017 -0.00103 0.00439 0.00335 1.03203 D17 1.07833 0.00046 0.00174 0.01278 0.01452 1.09286 D18 -3.14105 -0.00040 0.00003 0.00025 0.00028 -3.14077 D19 -1.03513 0.00070 0.00067 0.01693 0.01760 -1.01754 D20 0.57104 0.00076 0.00265 0.12139 0.12401 0.69505 D21 -2.57448 0.00054 0.00243 0.10964 0.11209 -2.46239 D22 -1.54151 0.00117 0.00163 0.12809 0.12971 -1.41180 D23 1.59616 0.00095 0.00141 0.11635 0.11780 1.71395 D24 2.68247 0.00080 0.00360 0.12961 0.13317 2.81565 D25 -0.46305 0.00058 0.00338 0.11787 0.12126 -0.34178 D26 -3.13177 0.00043 0.00055 0.01438 0.01497 -3.11680 D27 0.01348 0.00028 0.00075 0.01032 0.01111 0.02458 D28 0.00580 0.00019 0.00032 0.00230 0.00259 0.00839 D29 -3.13214 0.00005 0.00053 -0.00176 -0.00127 -3.13342 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.377341 0.001800 NO RMS Displacement 0.094473 0.001200 NO Predicted change in Energy=-1.512847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016435 0.077498 -0.000721 2 1 0 -0.020764 0.012267 1.070467 3 1 0 0.932249 0.268888 -0.467653 4 6 0 -1.115978 -0.069549 -0.705476 5 1 0 -2.049829 -0.252785 -0.202217 6 6 0 -1.180829 -0.021040 -2.219328 7 1 0 -0.299406 0.480933 -2.603367 8 1 0 -1.181520 -1.036425 -2.608996 9 6 0 -2.445667 0.709215 -2.729205 10 1 0 -3.324671 0.200924 -2.339538 11 1 0 -2.451658 1.723536 -2.345166 12 6 0 -2.520103 0.741123 -4.243057 13 1 0 -2.211865 -0.159234 -4.746316 14 6 0 -2.942529 1.766878 -4.947812 15 1 0 -2.996856 1.730515 -6.019000 16 1 0 -3.251122 2.684158 -4.480880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073181 0.000000 3 H 1.074550 1.827539 0.000000 4 C 1.314266 2.088100 2.089577 0.000000 5 H 2.069874 2.409790 3.038979 1.076533 0.000000 6 C 2.507536 3.488497 2.759986 1.516017 2.208530 7 H 2.648887 3.714074 2.474513 2.138179 3.060694 8 H 3.066161 3.998194 3.279818 2.136008 2.675936 9 C 3.707406 4.561075 4.088866 2.543625 2.732728 10 H 4.053359 4.751792 4.650800 2.760732 2.529666 11 H 3.759810 4.528160 4.134233 2.772684 2.942710 12 C 4.970530 5.917049 5.137647 3.891431 4.187768 13 H 5.234179 6.218143 5.326884 4.187768 4.547949 14 C 5.990805 6.916289 6.109804 4.970530 5.234179 15 H 6.916289 7.878455 6.956412 5.917049 6.218143 16 H 6.109804 6.956412 6.280136 5.137647 5.326884 6 7 8 9 10 6 C 0.000000 7 H 1.084605 0.000000 8 H 1.087588 1.755144 0.000000 9 C 1.546953 2.162033 2.158652 0.000000 10 H 2.158652 3.049629 2.489325 1.087588 0.000000 11 H 2.162033 2.498583 3.049629 1.084605 1.755144 12 C 2.543625 2.772684 2.760732 1.516017 2.136008 13 H 2.732728 2.942710 2.529666 2.208530 2.675936 14 C 3.707406 3.759810 4.053359 2.507536 3.066161 15 H 4.561075 4.528160 4.751792 3.488497 3.998194 16 H 4.088866 4.134233 4.650800 2.759986 3.279818 11 12 13 14 15 11 H 0.000000 12 C 2.138179 0.000000 13 H 3.060694 1.076533 0.000000 14 C 2.648887 1.314266 2.069874 0.000000 15 H 3.714074 2.088100 2.409790 1.073181 0.000000 16 H 2.474513 2.089577 3.038979 1.074550 1.827539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872615 2.865480 -0.440370 2 1 0 -1.690181 3.558202 -0.381715 3 1 0 -0.054202 3.139600 -1.080462 4 6 0 -0.872615 1.739066 0.236747 5 1 0 -1.713880 1.494515 0.862360 6 6 0 0.258017 0.729173 0.227162 7 1 0 0.878161 0.888573 -0.648271 8 1 0 0.879264 0.880953 1.106857 9 6 0 -0.258017 -0.729173 0.227162 10 1 0 -0.879264 -0.880953 1.106857 11 1 0 -0.878161 -0.888573 -0.648271 12 6 0 0.872615 -1.739066 0.236747 13 1 0 1.713880 -1.494515 0.862360 14 6 0 0.872615 -2.865480 -0.440370 15 1 0 1.690181 -3.558202 -0.381715 16 1 0 0.054202 -3.139600 -1.080462 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7691515 1.3101221 1.3011824 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.8816115653 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.690286310 A.U. after 12 cycles Convg = 0.5694D-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 0.001192930 0.001249939 0.000947212 2 1 0.000494586 0.000289277 0.000100205 3 1 0.000343854 -0.000014584 0.000571302 4 6 -0.002134651 -0.000689507 -0.003454757 5 1 -0.000296292 -0.001172571 -0.000157378 6 6 0.000560788 0.001467520 0.001671526 7 1 0.000162971 -0.001241885 -0.000644791 8 1 -0.000368754 0.000137542 -0.000120665 9 6 0.000990515 0.001219416 -0.001671526 10 1 0.000303491 -0.000250579 0.000120665 11 1 -0.001156990 -0.000479805 0.000644791 12 6 0.000470195 -0.002193415 0.003454757 13 1 -0.000867330 -0.000842882 0.000157378 14 6 0.000486014 0.001658077 -0.000947212 15 1 0.000003228 0.000572963 -0.000100205 16 1 -0.000184557 0.000290495 -0.000571302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454757 RMS 0.001127995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002738083 RMS 0.000774403 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= 1.12D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00122 0.00237 0.00237 0.01256 0.01312 Eigenvalues --- 0.02681 0.02681 0.02682 0.02764 0.03999 Eigenvalues --- 0.04018 0.05330 0.05347 0.09131 0.09269 Eigenvalues --- 0.12695 0.12722 0.15886 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16522 0.21059 0.21980 Eigenvalues --- 0.22000 0.23533 0.27413 0.28519 0.30571 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37948 Eigenvalues --- 0.53930 0.599021000.000001000.000001000.00000 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=-1.30977856D-03. Quartic linear search produced a step of 1.35445. Iteration 1 RMS(Cart)= 0.15696153 RMS(Int)= 0.04985208 Iteration 2 RMS(Cart)= 0.09203692 RMS(Int)= 0.00397867 Iteration 3 RMS(Cart)= 0.00588577 RMS(Int)= 0.00003443 Iteration 4 RMS(Cart)= 0.00001660 RMS(Int)= 0.00003330 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R2 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R3 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R4 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R5 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R6 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R7 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R8 2.92332 -0.00041 -0.01378 0.01019 -0.00359 2.91973 R9 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R10 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R11 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R12 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R13 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R14 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R15 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 A1 2.03545 -0.00081 -0.02684 0.00880 -0.01806 2.01740 A2 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A3 2.12414 0.00054 0.01869 -0.00740 0.01127 2.13542 A4 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A5 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A6 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A7 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A8 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A9 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A10 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A11 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A12 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A13 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A14 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A15 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A16 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A17 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A18 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A19 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A20 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A21 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A22 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A23 2.12414 0.00054 0.01869 -0.00740 0.01127 2.13542 A24 2.03545 -0.00081 -0.02684 0.00880 -0.01806 2.01740 D1 0.00839 -0.00009 0.00351 -0.00214 0.00137 0.00976 D2 -3.11680 -0.00026 0.02027 -0.04315 -0.02288 -3.13968 D3 -3.13342 0.00005 -0.00172 0.01299 0.01127 -3.12215 D4 0.02458 -0.00012 0.01504 -0.02802 -0.01298 0.01160 D5 -0.34178 0.00082 0.16424 0.16437 0.32861 -0.01318 D6 1.71395 0.00087 0.15955 0.16298 0.32252 2.03647 D7 -2.46239 0.00081 0.15183 0.16558 0.31740 -2.14499 D8 2.81565 0.00065 0.18038 0.12486 0.30525 3.12090 D9 -1.41180 0.00070 0.17568 0.12347 0.29916 -1.11264 D10 0.69505 0.00064 0.16796 0.12607 0.29404 0.98909 D11 -1.01754 0.00025 0.02383 0.00416 0.02799 -0.98954 D12 1.03203 0.00003 0.00454 0.00923 0.01376 1.04579 D13 -3.12793 0.00044 0.02800 0.00568 0.03366 -3.09427 D14 -3.14077 -0.00016 0.00038 0.00771 0.00810 -3.13267 D15 -1.09121 -0.00037 -0.01891 0.01277 -0.00613 -1.09734 D16 1.03203 0.00003 0.00454 0.00923 0.01376 1.04579 D17 1.09286 0.00006 0.01967 0.00265 0.02233 1.11518 D18 -3.14077 -0.00016 0.00038 0.00771 0.00810 -3.13267 D19 -1.01754 0.00025 0.02383 0.00416 0.02799 -0.98954 D20 0.69505 0.00064 0.16796 0.12607 0.29404 0.98909 D21 -2.46239 0.00081 0.15183 0.16558 0.31740 -2.14499 D22 -1.41180 0.00070 0.17568 0.12347 0.29916 -1.11264 D23 1.71395 0.00087 0.15955 0.16298 0.32252 2.03647 D24 2.81565 0.00065 0.18038 0.12486 0.30525 3.12090 D25 -0.34178 0.00082 0.16424 0.16437 0.32861 -0.01318 D26 -3.11680 -0.00026 0.02027 -0.04315 -0.02288 -3.13968 D27 0.02458 -0.00012 0.01504 -0.02802 -0.01298 0.01160 D28 0.00839 -0.00009 0.00351 -0.00214 0.00137 0.00976 D29 -3.13342 0.00005 -0.00172 0.01299 0.01127 -3.12215 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.943937 0.001800 NO RMS Displacement 0.242749 0.001200 NO Predicted change in Energy=-2.325294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071913 0.253318 -0.048400 2 1 0 -0.041362 0.146502 1.019545 3 1 0 0.771922 0.753107 -0.489513 4 6 0 -1.082205 -0.189951 -0.766257 5 1 0 -1.915511 -0.669426 -0.277294 6 6 0 -1.201687 -0.082800 -2.262977 7 1 0 -0.338105 0.427548 -2.678161 8 1 0 -1.217505 -1.083910 -2.691754 9 6 0 -2.488725 0.660272 -2.685556 10 1 0 -3.347802 0.146018 -2.256779 11 1 0 -2.478541 1.663330 -2.270372 12 6 0 -2.641261 0.710170 -4.182276 13 1 0 -2.639846 -0.251232 -4.671240 14 6 0 -2.762525 1.806744 -4.900133 15 1 0 -2.870306 1.779793 -5.968078 16 1 0 -2.751612 2.787420 -4.459021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073708 0.000000 3 H 1.075372 1.818421 0.000000 4 C 1.316244 2.094193 2.098507 0.000000 5 H 2.074297 2.420736 3.048104 1.078602 0.000000 6 C 2.508728 3.489110 2.781915 1.505300 2.190118 7 H 2.648935 3.720225 2.475546 2.142514 3.075017 8 H 3.176142 4.083009 3.490318 2.127206 2.547279 9 C 3.600164 4.470046 3.932307 2.526832 2.810053 10 H 3.952203 4.654766 4.523706 2.732666 2.575805 11 H 3.566112 4.366253 3.816474 2.765278 3.119474 12 C 4.888680 5.842614 5.028733 3.861354 4.204627 13 H 5.312203 6.268600 5.489599 4.204627 4.472841 14 C 5.761236 6.723371 5.749438 4.888680 5.312203 15 H 6.723371 7.713458 6.658422 5.842614 6.268600 16 H 5.749438 6.658422 5.684251 5.028733 5.489599 6 7 8 9 10 6 C 0.000000 7 H 1.085636 0.000000 8 H 1.089184 1.748724 0.000000 9 C 1.545055 2.163187 2.158288 0.000000 10 H 2.158288 3.052065 2.498018 1.089184 0.000000 11 H 2.163187 2.504978 3.052065 1.085636 1.748724 12 C 2.526832 2.765278 2.732666 1.505300 2.127206 13 H 2.810053 3.119474 2.575805 2.190118 2.547279 14 C 3.600164 3.566112 3.952203 2.508728 3.176142 15 H 4.470046 4.366253 4.654766 3.489110 4.083009 16 H 3.932307 3.816474 4.523706 2.781915 3.490318 11 12 13 14 15 11 H 0.000000 12 C 2.142514 0.000000 13 H 3.075017 1.078602 0.000000 14 C 2.648935 1.316244 2.074297 0.000000 15 H 3.720225 2.094193 2.420736 1.073708 0.000000 16 H 2.475546 2.098507 3.048104 1.075372 1.818421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483903 2.839683 0.570717 2 1 0 1.143640 3.683266 0.493487 3 1 0 -0.168650 2.837117 1.425464 4 6 0 0.483903 1.869051 -0.318311 5 1 0 1.169433 1.906307 -1.150203 6 6 0 -0.407346 0.656405 -0.285257 7 1 0 -1.051191 0.680974 0.588509 8 1 0 -1.056011 0.666981 -1.160152 9 6 0 0.407346 -0.656405 -0.285257 10 1 0 1.056011 -0.666981 -1.160152 11 1 0 1.051191 -0.680974 0.588509 12 6 0 -0.483903 -1.869051 -0.318311 13 1 0 -1.169433 -1.906307 -1.150203 14 6 0 -0.483903 -2.839683 0.570717 15 1 0 -1.143640 -3.683266 0.493487 16 1 0 0.168650 -2.837117 1.425464 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3422268 1.3823816 1.3533210 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.9158245607 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.692240366 A.U. after 13 cycles Convg = 0.1973D-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 0.000660241 0.001756917 0.000502389 2 1 -0.001039131 -0.000424153 -0.000136031 3 1 -0.000658995 -0.001068541 -0.001206644 4 6 -0.001158356 -0.000459759 0.002469153 5 1 0.001432825 -0.000265605 0.000289256 6 6 0.004366702 -0.001618112 -0.002912185 7 1 -0.000914784 0.000136027 0.000984157 8 1 -0.000759251 0.000829371 0.000290224 9 6 -0.003584677 0.002972619 0.002912185 10 1 0.001097882 -0.000242845 -0.000290224 11 1 0.000575195 -0.000724213 -0.000984157 12 6 0.000181015 -0.001233046 -0.002469153 13 1 -0.000946433 0.001108061 -0.000289256 14 6 0.001191414 0.001450244 -0.000502389 15 1 0.000152238 -0.001111990 0.000136031 16 1 -0.000595887 -0.001104977 0.001206644 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366702 RMS 0.001461763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219436 RMS 0.000823055 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 Trust test= 8.40D-01 RLast= 1.08D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00172 0.00237 0.00238 0.01266 0.01335 Eigenvalues --- 0.02681 0.02682 0.02728 0.02753 0.04004 Eigenvalues --- 0.04070 0.05332 0.05427 0.09078 0.09237 Eigenvalues --- 0.12696 0.12698 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.17160 0.21600 0.21939 Eigenvalues --- 0.22000 0.23378 0.27626 0.28519 0.30998 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38176 Eigenvalues --- 0.53930 0.604121000.000001000.000001000.00000 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=-4.27068088D-04. Quartic linear search produced a step of 0.14741. Iteration 1 RMS(Cart)= 0.07359215 RMS(Int)= 0.00272036 Iteration 2 RMS(Cart)= 0.00368597 RMS(Int)= 0.00002861 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00002834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R2 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R3 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R4 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R5 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R6 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R7 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R8 2.91973 0.00222 -0.00053 0.00595 0.00543 2.92516 R9 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R10 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R11 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R12 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R13 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R14 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R15 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 A1 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 A2 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A3 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A4 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A5 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A6 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A7 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A8 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A9 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A10 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A11 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A12 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A13 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A14 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A15 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A16 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A17 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A18 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A19 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A20 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A21 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A22 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A23 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A24 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 D1 0.00976 -0.00011 0.00020 -0.00488 -0.00466 0.00510 D2 -3.13968 -0.00006 -0.00337 0.00758 0.00419 -3.13550 D3 -3.12215 -0.00067 0.00166 -0.03114 -0.02947 3.13157 D4 0.01160 -0.00063 -0.00191 -0.01869 -0.02062 -0.00902 D5 -0.01318 -0.00016 0.04844 0.03772 0.08614 0.07297 D6 2.03647 0.00048 0.04754 0.04908 0.09662 2.13309 D7 -2.14499 0.00033 0.04679 0.04928 0.09605 -2.04894 D8 3.12090 -0.00012 0.04500 0.04961 0.09462 -3.06767 D9 -1.11264 0.00052 0.04410 0.06097 0.10509 -1.00755 D10 0.98909 0.00036 0.04334 0.06118 0.10453 1.09361 D11 -0.98954 -0.00023 0.00413 0.01067 0.01481 -0.97473 D12 1.04579 0.00011 0.00203 0.01732 0.01935 1.06514 D13 -3.09427 -0.00039 0.00496 0.00647 0.01144 -3.08283 D14 -3.13267 0.00027 0.00119 0.02153 0.02271 -3.10996 D15 -1.09734 0.00061 -0.00090 0.02817 0.02725 -1.07009 D16 1.04579 0.00011 0.00203 0.01732 0.01935 1.06514 D17 1.11518 -0.00006 0.00329 0.01488 0.01818 1.13336 D18 -3.13267 0.00027 0.00119 0.02153 0.02271 -3.10996 D19 -0.98954 -0.00023 0.00413 0.01067 0.01481 -0.97473 D20 0.98909 0.00036 0.04334 0.06118 0.10453 1.09361 D21 -2.14499 0.00033 0.04679 0.04928 0.09605 -2.04894 D22 -1.11264 0.00052 0.04410 0.06097 0.10509 -1.00755 D23 2.03647 0.00048 0.04754 0.04908 0.09662 2.13309 D24 3.12090 -0.00012 0.04500 0.04961 0.09462 -3.06767 D25 -0.01318 -0.00016 0.04844 0.03772 0.08614 0.07297 D26 -3.13968 -0.00006 -0.00337 0.00758 0.00419 -3.13550 D27 0.01160 -0.00063 -0.00191 -0.01869 -0.02062 -0.00902 D28 0.00976 -0.00011 0.00020 -0.00488 -0.00466 0.00510 D29 -3.12215 -0.00067 0.00166 -0.03114 -0.02947 3.13157 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.276496 0.001800 NO RMS Displacement 0.073411 0.001200 NO Predicted change in Energy=-2.961430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103152 0.306041 -0.061649 2 1 0 -0.054593 0.180659 1.003416 3 1 0 0.692419 0.876157 -0.506156 4 6 0 -1.070382 -0.221366 -0.780796 5 1 0 -1.844136 -0.793998 -0.295852 6 6 0 -1.203626 -0.096869 -2.277099 7 1 0 -0.349807 0.427792 -2.691578 8 1 0 -1.223120 -1.089369 -2.722801 9 6 0 -2.499940 0.651558 -2.671434 10 1 0 -3.349723 0.138425 -2.225732 11 1 0 -2.472479 1.653317 -2.256956 12 6 0 -2.674379 0.704701 -4.167737 13 1 0 -2.783415 -0.251705 -4.652682 14 6 0 -2.701246 1.806052 -4.886884 15 1 0 -2.834110 1.785414 -5.951949 16 1 0 -2.605296 2.780094 -4.442378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073518 0.000000 3 H 1.074966 1.822238 0.000000 4 C 1.315624 2.092096 2.094625 0.000000 5 H 2.072671 2.416716 3.044300 1.077856 0.000000 6 C 2.506312 3.486987 2.770922 1.507374 2.195810 7 H 2.644274 3.714997 2.462384 2.142830 3.076572 8 H 3.206748 4.106473 3.527903 2.132637 2.522497 9 C 3.560190 4.439143 3.863940 2.525895 2.857114 10 H 3.905326 4.613790 4.454223 2.722624 2.619283 11 H 3.499748 4.317977 3.699441 2.767555 3.198452 12 C 4.861080 5.820543 4.977138 3.860282 4.234017 13 H 5.345323 6.294827 5.526950 4.234017 4.489799 14 C 5.681815 6.659002 5.618937 4.861080 5.345323 15 H 6.659002 7.660160 6.551322 5.820543 6.294827 16 H 5.618937 6.551322 5.476655 4.977138 5.526950 6 7 8 9 10 6 C 0.000000 7 H 1.084467 0.000000 8 H 1.088157 1.750836 0.000000 9 C 1.547926 2.161839 2.159568 0.000000 10 H 2.159568 3.049630 2.505393 1.088157 0.000000 11 H 2.161839 2.489287 3.049630 1.084467 1.750836 12 C 2.525895 2.767555 2.722624 1.507374 2.132637 13 H 2.857114 3.198452 2.619283 2.195810 2.522497 14 C 3.560190 3.499748 3.905326 2.506312 3.206748 15 H 4.439143 4.317977 4.613790 3.486987 4.106473 16 H 3.863940 3.699441 4.454223 2.770922 3.527903 11 12 13 14 15 11 H 0.000000 12 C 2.142830 0.000000 13 H 3.076572 1.077856 0.000000 14 C 2.644274 1.315624 2.072671 0.000000 15 H 3.714997 2.092096 2.416716 1.073518 0.000000 16 H 2.462384 2.094625 3.044300 1.074966 1.822238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476702 2.800627 0.601716 2 1 0 1.104449 3.667384 0.517411 3 1 0 -0.120395 2.735680 1.493236 4 6 0 0.429548 1.881737 -0.338648 5 1 0 1.038371 1.990317 -1.221438 6 6 0 -0.429548 0.643822 -0.297452 7 1 0 -1.061512 0.649868 0.583827 8 1 0 -1.083913 0.627998 -1.166729 9 6 0 0.429548 -0.643822 -0.297452 10 1 0 1.083913 -0.627998 -1.166729 11 1 0 1.061512 -0.649868 0.583827 12 6 0 -0.429548 -1.881737 -0.338648 13 1 0 -1.038371 -1.990317 -1.221438 14 6 0 -0.476702 -2.800627 0.601716 15 1 0 -1.104449 -3.667384 0.517411 16 1 0 0.120395 -2.735680 1.493236 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7480791 1.4092655 1.3694469 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2159903840 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -231.692530359 A.U. after 11 cycles Convg = 0.3943D-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 0.001392079 0.000092489 0.000421862 2 1 -0.000663849 0.000272461 0.000026061 3 1 -0.000594942 0.000030578 -0.000424921 4 6 -0.000178332 -0.001792784 0.000553489 5 1 0.000219310 0.000652537 0.000060348 6 6 0.002002773 -0.000771153 -0.001011711 7 1 -0.000374271 0.000101833 0.000541054 8 1 -0.000209389 0.000494100 0.000430393 9 6 -0.001669224 0.001348876 0.001011711 10 1 0.000532598 0.000065714 -0.000430393 11 1 0.000275326 -0.000273211 -0.000541054 12 6 -0.001463431 -0.001050832 -0.000553489 13 1 0.000455459 0.000516196 -0.000060348 14 6 -0.000615942 0.001251821 -0.000421862 15 1 0.000567883 -0.000438680 -0.000026061 16 1 0.000323953 -0.000499946 0.000424921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002773 RMS 0.000756939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931150 RMS 0.000443445 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= 9.79D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00237 0.00238 0.01262 0.01488 Eigenvalues --- 0.02652 0.02681 0.02682 0.03450 0.04001 Eigenvalues --- 0.04057 0.05243 0.05355 0.09003 0.09182 Eigenvalues --- 0.12612 0.12649 0.15034 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16074 0.20451 0.21946 Eigenvalues --- 0.22000 0.23285 0.27376 0.28519 0.29946 Eigenvalues --- 0.36792 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37256 0.37622 Eigenvalues --- 0.53930 0.603231000.000001000.000001000.00000 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=-1.82379769D-04. Quartic linear search produced a step of 0.13870. Iteration 1 RMS(Cart)= 0.04117496 RMS(Int)= 0.00073894 Iteration 2 RMS(Cart)= 0.00123455 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R2 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R3 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R4 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R5 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R6 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R7 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R8 2.92516 0.00193 0.00075 0.00649 0.00725 2.93240 R9 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R10 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R11 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R12 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R13 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R14 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R15 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 A1 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 A2 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A3 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A4 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A5 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A6 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A7 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A8 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A9 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A10 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A11 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A12 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A13 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A14 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A15 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A16 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A17 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A18 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A19 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A20 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A21 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A22 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A23 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A24 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 D1 0.00510 -0.00027 -0.00065 -0.00116 -0.00182 0.00328 D2 -3.13550 -0.00074 0.00058 -0.03376 -0.03316 3.11453 D3 3.13157 0.00049 -0.00409 0.02260 0.01850 -3.13311 D4 -0.00902 0.00002 -0.00286 -0.01000 -0.01284 -0.02186 D5 0.07297 0.00018 0.01195 0.03924 0.05120 0.12417 D6 2.13309 0.00028 0.01340 0.04480 0.05822 2.19131 D7 -2.04894 0.00032 0.01332 0.04530 0.05863 -1.99031 D8 -3.06767 -0.00027 0.01312 0.00791 0.02103 -3.04664 D9 -1.00755 -0.00017 0.01458 0.01348 0.02804 -0.97950 D10 1.09361 -0.00013 0.01450 0.01397 0.02846 1.12207 D11 -0.97473 -0.00015 0.00205 0.00102 0.00308 -0.97166 D12 1.06514 0.00007 0.00268 0.00523 0.00791 1.07305 D13 -3.08283 -0.00017 0.00159 -0.00061 0.00098 -3.08185 D14 -3.10996 0.00009 0.00315 0.00686 0.01001 -3.09995 D15 -1.07009 0.00030 0.00378 0.01107 0.01484 -1.05524 D16 1.06514 0.00007 0.00268 0.00523 0.00791 1.07305 D17 1.13336 -0.00012 0.00252 0.00265 0.00517 1.13853 D18 -3.10996 0.00009 0.00315 0.00686 0.01001 -3.09995 D19 -0.97473 -0.00015 0.00205 0.00102 0.00308 -0.97166 D20 1.09361 -0.00013 0.01450 0.01397 0.02846 1.12207 D21 -2.04894 0.00032 0.01332 0.04530 0.05863 -1.99031 D22 -1.00755 -0.00017 0.01458 0.01348 0.02804 -0.97950 D23 2.13309 0.00028 0.01340 0.04480 0.05822 2.19131 D24 -3.06767 -0.00027 0.01312 0.00791 0.02103 -3.04664 D25 0.07297 0.00018 0.01195 0.03924 0.05120 0.12417 D26 -3.13550 -0.00074 0.00058 -0.03376 -0.03316 3.11453 D27 -0.00902 0.00002 -0.00286 -0.01000 -0.01284 -0.02186 D28 0.00510 -0.00027 -0.00065 -0.00116 -0.00182 0.00328 D29 3.13157 0.00049 -0.00409 0.02260 0.01850 -3.13311 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.150409 0.001800 NO RMS Displacement 0.041110 0.001200 NO Predicted change in Energy=-9.701153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115808 0.331294 -0.077404 2 1 0 -0.068005 0.223354 0.989422 3 1 0 0.645050 0.940715 -0.529760 4 6 0 -1.057998 -0.246320 -0.792085 5 1 0 -1.808587 -0.843728 -0.302300 6 6 0 -1.206836 -0.111911 -2.287912 7 1 0 -0.360636 0.421845 -2.704094 8 1 0 -1.230786 -1.098946 -2.742338 9 6 0 -2.511361 0.641257 -2.660622 10 1 0 -3.354183 0.126998 -2.206195 11 1 0 -2.472214 1.640965 -2.244439 12 6 0 -2.702182 0.702950 -4.156448 13 1 0 -2.844258 -0.245783 -4.646233 14 6 0 -2.673048 1.807718 -4.871129 15 1 0 -2.790428 1.795146 -5.937955 16 1 0 -2.525703 2.771350 -4.418773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073338 0.000000 3 H 1.074674 1.825094 0.000000 4 C 1.316104 2.091518 2.092425 0.000000 5 H 2.072862 2.415954 3.042419 1.077111 0.000000 6 C 2.504619 3.485721 2.761992 1.509210 2.200071 7 H 2.639629 3.710403 2.451196 2.142088 3.076825 8 H 3.223451 4.126327 3.546052 2.135490 2.520471 9 C 3.536632 4.412193 3.820102 2.528139 2.874153 10 H 3.880794 4.584781 4.412079 2.722414 2.637422 11 H 3.458891 4.271732 3.625991 2.769690 3.222733 12 C 4.844178 5.800765 4.940988 3.863081 4.247962 13 H 5.352724 6.299863 5.525251 4.247962 4.505542 14 C 5.630196 6.606248 5.532536 4.844178 5.352724 15 H 6.606248 7.607277 6.463833 5.800765 6.299863 16 H 5.532536 6.463833 5.341286 4.940988 5.525251 6 7 8 9 10 6 C 0.000000 7 H 1.083586 0.000000 8 H 1.086884 1.752549 0.000000 9 C 1.551760 2.162324 2.162141 0.000000 10 H 2.162141 3.048961 2.509821 1.086884 0.000000 11 H 2.162324 2.481189 3.048961 1.083586 1.752549 12 C 2.528139 2.769690 2.722414 1.509210 2.135490 13 H 2.874153 3.222733 2.637422 2.200071 2.520471 14 C 3.536632 3.458891 3.880794 2.504619 3.223451 15 H 4.412193 4.271732 4.584781 3.485721 4.126327 16 H 3.820102 3.625991 4.412079 2.761992 3.546052 11 12 13 14 15 11 H 0.000000 12 C 2.142088 0.000000 13 H 3.076825 1.077111 0.000000 14 C 2.639629 1.316104 2.072862 0.000000 15 H 3.710403 2.091518 2.415954 1.073338 0.000000 16 H 2.451196 2.092425 3.042419 1.074674 1.825094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043901 2.814755 0.620411 2 1 0 0.419410 3.780445 0.550834 3 1 0 -0.579558 2.606999 1.528614 4 6 0 0.043901 1.931041 -0.350913 5 1 0 0.596207 2.172444 -1.243578 6 6 0 -0.552102 0.545136 -0.308930 7 1 0 -1.165312 0.425584 0.576417 8 1 0 -1.190725 0.396200 -1.175702 9 6 0 0.552102 -0.545136 -0.308930 10 1 0 1.190725 -0.396200 -1.175702 11 1 0 1.165312 -0.425584 0.576417 12 6 0 -0.043901 -1.931041 -0.350913 13 1 0 -0.596207 -2.172444 -1.243578 14 6 0 0.043901 -2.814755 0.620411 15 1 0 -0.419410 -3.780445 0.550834 16 1 0 0.579558 -2.606999 1.528614 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3381289 1.4267109 1.3807528 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3652139835 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -231.692586866 A.U. after 12 cycles Convg = 0.6465D-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 -0.000255389 0.000352587 0.000030963 2 1 0.000261676 -0.000254335 0.000002475 3 1 0.000087949 -0.000219099 0.000013302 4 6 -0.000526701 0.000790135 -0.000075695 5 1 0.000211374 -0.000212625 -0.000101184 6 6 0.000461787 -0.000660864 0.000061825 7 1 0.000045191 -0.000032394 0.000022059 8 1 0.000053222 0.000040809 -0.000055533 9 6 -0.000803218 0.000069487 -0.000061825 10 1 0.000008731 0.000066496 0.000055533 11 1 -0.000050649 0.000022939 -0.000022059 12 6 0.000947627 -0.000061069 0.000075695 13 1 -0.000289825 0.000076743 0.000101184 14 6 0.000433044 -0.000044880 -0.000030963 15 1 -0.000351099 0.000099451 -0.000002475 16 1 -0.000233720 -0.000033384 -0.000013302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947627 RMS 0.000292414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456063 RMS 0.000142436 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 4 5 6 Trust test= 5.82D-01 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00237 0.00240 0.01261 0.01629 Eigenvalues --- 0.02677 0.02681 0.02681 0.03881 0.04050 Eigenvalues --- 0.04089 0.05185 0.05369 0.08963 0.09123 Eigenvalues --- 0.12459 0.12622 0.14365 0.15996 0.16000 Eigenvalues --- 0.16000 0.16023 0.16035 0.20256 0.21955 Eigenvalues --- 0.22001 0.23266 0.27462 0.28519 0.29367 Eigenvalues --- 0.36577 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37262 0.37556 Eigenvalues --- 0.53930 0.602891000.000001000.000001000.00000 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=-1.04847360D-05. Quartic linear search produced a step of -0.28898. Iteration 1 RMS(Cart)= 0.01176911 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00013180 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R2 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R3 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R4 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R5 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R6 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R7 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R8 2.93240 0.00036 -0.00209 0.00349 0.00140 2.93380 R9 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R10 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R11 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R12 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R13 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R14 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R15 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 A1 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 A2 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A3 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A4 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A5 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A6 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A7 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A8 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A9 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A10 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A11 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A12 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A13 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A14 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A15 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A16 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A17 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A18 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A19 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A20 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A21 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A22 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A23 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A24 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 D1 0.00328 0.00016 0.00053 -0.00043 0.00011 0.00339 D2 3.11453 0.00046 0.00958 0.00318 0.01276 3.12729 D3 -3.13311 -0.00034 -0.00535 -0.00356 -0.00890 3.14118 D4 -0.02186 -0.00005 0.00371 0.00005 0.00376 -0.01810 D5 0.12417 -0.00016 -0.01480 -0.00246 -0.01726 0.10691 D6 2.19131 -0.00017 -0.01682 -0.00122 -0.01805 2.17326 D7 -1.99031 -0.00017 -0.01694 -0.00028 -0.01722 -2.00753 D8 -3.04664 0.00013 -0.00608 0.00100 -0.00508 -3.05171 D9 -0.97950 0.00012 -0.00810 0.00224 -0.00586 -0.98536 D10 1.12207 0.00012 -0.00822 0.00318 -0.00504 1.11703 D11 -0.97166 -0.00004 -0.00089 -0.00630 -0.00719 -0.97885 D12 1.07305 -0.00003 -0.00229 -0.00453 -0.00682 1.06623 D13 -3.08185 -0.00010 -0.00028 -0.00755 -0.00784 -3.08968 D14 -3.09995 0.00002 -0.00289 -0.00328 -0.00618 -3.10612 D15 -1.05524 0.00004 -0.00429 -0.00152 -0.00580 -1.06105 D16 1.07305 -0.00003 -0.00229 -0.00453 -0.00682 1.06623 D17 1.13853 0.00001 -0.00150 -0.00505 -0.00655 1.13199 D18 -3.09995 0.00002 -0.00289 -0.00328 -0.00618 -3.10612 D19 -0.97166 -0.00004 -0.00089 -0.00630 -0.00719 -0.97885 D20 1.12207 0.00012 -0.00822 0.00318 -0.00504 1.11703 D21 -1.99031 -0.00017 -0.01694 -0.00028 -0.01722 -2.00753 D22 -0.97950 0.00012 -0.00810 0.00224 -0.00586 -0.98536 D23 2.19131 -0.00017 -0.01682 -0.00122 -0.01805 2.17326 D24 -3.04664 0.00013 -0.00608 0.00100 -0.00508 -3.05171 D25 0.12417 -0.00016 -0.01480 -0.00246 -0.01726 0.10691 D26 3.11453 0.00046 0.00958 0.00318 0.01276 3.12729 D27 -0.02186 -0.00005 0.00371 0.00005 0.00376 -0.01810 D28 0.00328 0.00016 0.00053 -0.00043 0.00011 0.00339 D29 -3.13311 -0.00034 -0.00535 -0.00356 -0.00890 3.14118 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.041651 0.001800 NO RMS Displacement 0.011762 0.001200 NO Predicted change in Energy=-1.655843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111435 0.328299 -0.075205 2 1 0 -0.060004 0.218332 0.991295 3 1 0 0.658641 0.923111 -0.531106 4 6 0 -1.063088 -0.237703 -0.786828 5 1 0 -1.818201 -0.827377 -0.294963 6 6 0 -1.207710 -0.112090 -2.283723 7 1 0 -0.359419 0.418517 -2.699617 8 1 0 -1.230546 -1.101624 -2.732571 9 6 0 -2.511079 0.640411 -2.664810 10 1 0 -3.356623 0.125866 -2.215963 11 1 0 -2.475705 1.640356 -2.248916 12 6 0 -2.692174 0.702850 -4.161705 13 1 0 -2.825290 -0.245934 -4.653571 14 6 0 -2.677828 1.810007 -4.873329 15 1 0 -2.798778 1.799564 -5.939829 16 1 0 -2.547744 2.774318 -4.417428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073387 0.000000 3 H 1.074553 1.825067 0.000000 4 C 1.316210 2.091858 2.092184 0.000000 5 H 2.072904 2.416449 3.042157 1.076960 0.000000 6 C 2.504659 3.485994 2.761625 1.509102 2.199887 7 H 2.637646 3.708444 2.448163 2.141153 3.076144 8 H 3.218491 4.120635 3.537659 2.135490 2.522396 9 C 3.544257 4.421881 3.831415 2.528750 2.872396 10 H 3.892951 4.600299 4.426814 2.726703 2.639253 11 H 3.469336 4.284476 3.645468 2.767724 3.215580 12 C 4.847679 5.806591 4.945475 3.863723 4.249367 13 H 5.353148 6.302925 5.522604 4.249367 4.511072 14 C 5.639488 6.616665 5.547388 4.847679 5.353148 15 H 6.616665 7.618508 6.478904 5.806591 6.302925 16 H 5.547388 6.478904 5.367623 4.945475 5.522604 6 7 8 9 10 6 C 0.000000 7 H 1.083563 0.000000 8 H 1.086814 1.752364 0.000000 9 C 1.552500 2.163351 2.163109 0.000000 10 H 2.163109 3.050049 2.508748 1.086814 0.000000 11 H 2.163351 2.484892 3.050049 1.083563 1.752364 12 C 2.528750 2.767724 2.726703 1.509102 2.135490 13 H 2.872396 3.215580 2.639253 2.199887 2.522396 14 C 3.544257 3.469336 3.892951 2.504659 3.218491 15 H 4.421881 4.284476 4.600299 3.485994 4.120635 16 H 3.831415 3.645468 4.426814 2.761625 3.537659 11 12 13 14 15 11 H 0.000000 12 C 2.141153 0.000000 13 H 3.076144 1.076960 0.000000 14 C 2.637646 1.316210 2.072904 0.000000 15 H 3.708444 2.091858 2.416449 1.073387 0.000000 16 H 2.448163 2.092184 3.042157 1.074553 1.825067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051331 2.819277 0.619152 2 1 0 0.406864 3.787463 0.549634 3 1 0 -0.601651 2.615504 1.519312 4 6 0 0.051331 1.931179 -0.346847 5 1 0 0.611052 2.171188 -1.235076 6 6 0 -0.550168 0.547612 -0.310373 7 1 0 -1.165973 0.429162 0.573291 8 1 0 -1.187638 0.403697 -1.178754 9 6 0 0.550168 -0.547612 -0.310373 10 1 0 1.187638 -0.403697 -1.178754 11 1 0 1.165973 -0.429162 0.573291 12 6 0 -0.051331 -1.931179 -0.346847 13 1 0 -0.611052 -2.171188 -1.235076 14 6 0 0.051331 -2.819277 0.619152 15 1 0 -0.406864 -3.787463 0.549634 16 1 0 0.601651 -2.615504 1.519312 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3851874 1.4229675 1.3780060 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2948532802 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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) = -231.692601837 A.U. after 10 cycles Convg = 0.1556D-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 -0.000114589 -0.000135764 -0.000082728 2 1 0.000010440 0.000040691 -0.000004280 3 1 0.000017453 0.000047604 0.000034769 4 6 0.000151884 -0.000014480 -0.000068825 5 1 -0.000068704 0.000016187 0.000012492 6 6 -0.000017938 0.000071011 0.000252294 7 1 -0.000010401 0.000037039 -0.000072513 8 1 -0.000043277 -0.000018910 -0.000015879 9 6 0.000070467 0.000019971 -0.000252294 10 1 0.000005262 -0.000046934 0.000015879 11 1 0.000037277 0.000009512 0.000072513 12 6 -0.000088482 0.000124295 0.000068825 13 1 0.000048371 -0.000051406 -0.000012492 14 6 -0.000060281 -0.000167119 0.000082728 15 1 0.000030019 0.000029387 0.000004280 16 1 0.000032500 0.000038916 -0.000034769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252294 RMS 0.000080457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111339 RMS 0.000041733 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 4 5 6 7 Trust test= 9.04D-01 RLast= 5.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00237 0.00243 0.01260 0.01666 Eigenvalues --- 0.02681 0.02681 0.02689 0.03875 0.04088 Eigenvalues --- 0.04547 0.05187 0.05367 0.08966 0.09133 Eigenvalues --- 0.12623 0.12659 0.14867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16047 0.20330 0.21955 Eigenvalues --- 0.22000 0.23425 0.27419 0.28519 0.29223 Eigenvalues --- 0.36642 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37259 0.37632 Eigenvalues --- 0.53930 0.603671000.000001000.000001000.00000 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=-8.37374109D-07. Quartic linear search produced a step of -0.08443. Iteration 1 RMS(Cart)= 0.00248756 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R2 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R3 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R4 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R5 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R6 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R7 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R8 2.93380 -0.00007 -0.00012 -0.00024 -0.00036 2.93344 R9 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R10 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R11 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R12 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R13 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R14 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R15 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 A1 2.03076 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 A2 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A3 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A4 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A5 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A6 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A7 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A8 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A9 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A10 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A11 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A12 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A13 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A14 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A15 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A16 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A17 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A18 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A19 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A20 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A21 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A22 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A23 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A24 2.03076 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 D1 0.00339 -0.00001 -0.00001 0.00035 0.00034 0.00372 D2 3.12729 -0.00004 -0.00108 0.00049 -0.00059 3.12670 D3 3.14118 0.00004 0.00075 0.00024 0.00100 -3.14101 D4 -0.01810 0.00001 -0.00032 0.00038 0.00007 -0.01804 D5 0.10691 -0.00001 0.00146 -0.00297 -0.00152 0.10539 D6 2.17326 0.00004 0.00152 -0.00277 -0.00125 2.17201 D7 -2.00753 0.00000 0.00145 -0.00347 -0.00202 -2.00955 D8 -3.05171 -0.00004 0.00043 -0.00284 -0.00241 -3.05412 D9 -0.98536 0.00001 0.00049 -0.00264 -0.00214 -0.98750 D10 1.11703 -0.00003 0.00043 -0.00333 -0.00291 1.11412 D11 -0.97885 0.00003 0.00061 0.00144 0.00205 -0.97680 D12 1.06623 0.00000 0.00058 0.00104 0.00161 1.06784 D13 -3.08968 0.00006 0.00066 0.00196 0.00263 -3.08706 D14 -3.10612 -0.00002 0.00052 0.00051 0.00103 -3.10509 D15 -1.06105 -0.00005 0.00049 0.00011 0.00060 -1.06045 D16 1.06623 0.00000 0.00058 0.00104 0.00161 1.06784 D17 1.13199 0.00001 0.00055 0.00092 0.00147 1.13346 D18 -3.10612 -0.00002 0.00052 0.00051 0.00103 -3.10509 D19 -0.97885 0.00003 0.00061 0.00144 0.00205 -0.97680 D20 1.11703 -0.00003 0.00043 -0.00333 -0.00291 1.11412 D21 -2.00753 0.00000 0.00145 -0.00347 -0.00202 -2.00955 D22 -0.98536 0.00001 0.00049 -0.00264 -0.00214 -0.98750 D23 2.17326 0.00004 0.00152 -0.00277 -0.00125 2.17201 D24 -3.05171 -0.00004 0.00043 -0.00284 -0.00241 -3.05412 D25 0.10691 -0.00001 0.00146 -0.00297 -0.00152 0.10539 D26 3.12729 -0.00004 -0.00108 0.00049 -0.00059 3.12670 D27 -0.01810 0.00001 -0.00032 0.00038 0.00007 -0.01804 D28 0.00339 -0.00001 -0.00001 0.00035 0.00034 0.00372 D29 3.14118 0.00004 0.00075 0.00024 0.00100 -3.14101 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006650 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-5.471974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111125 0.325960 -0.074132 2 1 0 -0.060867 0.215223 0.992341 3 1 0 0.660426 0.920078 -0.528521 4 6 0 -1.063134 -0.237562 -0.787004 5 1 0 -1.820136 -0.825806 -0.296172 6 6 0 -1.206849 -0.110352 -2.283627 7 1 0 -0.358505 0.420509 -2.699266 8 1 0 -1.229839 -1.099587 -2.733293 9 6 0 -2.510005 0.642025 -2.664907 10 1 0 -3.355212 0.127498 -2.215241 11 1 0 -2.474437 1.642144 -2.249267 12 6 0 -2.692028 0.702881 -4.161529 13 1 0 -2.822963 -0.246824 -4.652362 14 6 0 -2.680010 1.809106 -4.874401 15 1 0 -2.801039 1.797262 -5.940875 16 1 0 -2.551263 2.774348 -4.420013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074587 1.824857 0.000000 4 C 1.316079 2.091799 2.092273 0.000000 5 H 2.072820 2.416410 3.042250 1.077033 0.000000 6 C 2.504565 3.485863 2.762046 1.508879 2.199539 7 H 2.638458 3.709271 2.449474 2.141566 3.076448 8 H 3.217893 4.120142 3.537396 2.135162 2.522492 9 C 3.544945 4.422205 3.833157 2.528562 2.870776 10 H 3.892022 4.598803 4.427026 2.725206 2.635920 11 H 3.471138 4.285959 3.648248 2.768263 3.214571 12 C 4.848705 5.807168 4.948220 3.863308 4.247125 13 H 5.351853 6.301217 5.522837 4.247125 4.507469 14 C 5.642825 6.619595 5.552977 4.848705 5.351853 15 H 6.619595 7.621081 6.484194 5.807168 6.301217 16 H 5.552977 6.484194 5.375591 4.948220 5.522837 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086882 1.752448 0.000000 9 C 1.552308 2.163146 2.162571 0.000000 10 H 2.162571 3.049654 2.508252 1.086882 0.000000 11 H 2.163146 2.484363 3.049654 1.083632 1.752448 12 C 2.528562 2.768263 2.725206 1.508879 2.135162 13 H 2.870776 3.214571 2.635920 2.199539 2.522492 14 C 3.544945 3.471138 3.892022 2.504565 3.217893 15 H 4.422205 4.285959 4.598803 3.485863 4.120142 16 H 3.833157 3.648248 4.427026 2.762046 3.537396 11 12 13 14 15 11 H 0.000000 12 C 2.141566 0.000000 13 H 3.076448 1.077033 0.000000 14 C 2.638458 1.316079 2.072820 0.000000 15 H 3.709271 2.091799 2.416410 1.073385 0.000000 16 H 2.449474 2.092273 3.042250 1.074587 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051615 2.820940 0.617245 2 1 0 0.407250 3.788716 0.546474 3 1 0 -0.602590 2.619376 1.517543 4 6 0 0.051615 1.930964 -0.346783 5 1 0 0.612865 2.168805 -1.234718 6 6 0 -0.549934 0.547712 -0.308473 7 1 0 -1.165556 0.429528 0.575438 8 1 0 -1.187599 0.403040 -1.176671 9 6 0 0.549934 -0.547712 -0.308473 10 1 0 1.187599 -0.403040 -1.176671 11 1 0 1.165556 -0.429528 0.575438 12 6 0 -0.051615 -1.930964 -0.346783 13 1 0 -0.612865 -2.168805 -1.234718 14 6 0 0.051615 -2.820940 0.617245 15 1 0 -0.407250 -3.788716 0.546474 16 1 0 0.602590 -2.619376 1.517543 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186798 1.4219787 1.3774941 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2983414649 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -231.692602352 A.U. after 8 cycles Convg = 0.8905D-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 0.000037962 0.000001141 0.000028292 2 1 -0.000000811 0.000006201 0.000001080 3 1 -0.000002088 0.000007090 0.000001647 4 6 -0.000018737 0.000002414 -0.000040648 5 1 -0.000003799 -0.000000162 -0.000006276 6 6 0.000044463 -0.000042403 0.000024530 7 1 -0.000004339 -0.000004923 0.000008699 8 1 0.000002326 -0.000001099 -0.000004380 9 6 -0.000058954 0.000017304 -0.000024530 10 1 -0.000002114 0.000001465 0.000004380 11 1 -0.000002094 -0.000006219 -0.000008699 12 6 0.000011459 -0.000015020 0.000040648 13 1 0.000001759 -0.000003372 0.000006276 14 6 -0.000017992 0.000033446 -0.000028292 15 1 0.000005776 0.000002398 -0.000001080 16 1 0.000007184 0.000001737 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058954 RMS 0.000019284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064722 RMS 0.000012766 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 4 5 6 7 8 Trust test= 9.41D-01 RLast= 9.24D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00237 0.00251 0.01260 0.01682 Eigenvalues --- 0.02681 0.02681 0.02682 0.04030 0.04087 Eigenvalues --- 0.04432 0.05168 0.05368 0.08964 0.08966 Eigenvalues --- 0.12624 0.12732 0.14264 0.15998 0.16000 Eigenvalues --- 0.16000 0.16029 0.16060 0.20138 0.21955 Eigenvalues --- 0.22000 0.23553 0.26633 0.28519 0.30182 Eigenvalues --- 0.36602 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37242 0.37276 0.37796 Eigenvalues --- 0.53930 0.623851000.000001000.000001000.00000 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=-4.20130502D-08. Quartic linear search produced a step of -0.05619. Iteration 1 RMS(Cart)= 0.00040168 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R3 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R4 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R5 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R6 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R7 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R8 2.93344 0.00006 0.00002 0.00018 0.00020 2.93364 R9 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R10 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R11 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R12 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R13 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 A2 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A3 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A4 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A5 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A6 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A7 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A8 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A9 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A10 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A11 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A12 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A13 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A14 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A15 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A16 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A17 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A18 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A19 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A20 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A21 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A22 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A23 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A24 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 D1 0.00372 0.00000 -0.00002 -0.00012 -0.00014 0.00358 D2 3.12670 -0.00001 0.00003 -0.00017 -0.00014 3.12656 D3 -3.14101 0.00001 -0.00006 0.00022 0.00017 -3.14085 D4 -0.01804 0.00001 0.00000 0.00017 0.00017 -0.01787 D5 0.10539 0.00000 0.00009 0.00001 0.00010 0.10549 D6 2.17201 0.00000 0.00007 0.00004 0.00011 2.17212 D7 -2.00955 0.00000 0.00011 0.00007 0.00018 -2.00937 D8 -3.05412 0.00000 0.00014 -0.00003 0.00010 -3.05402 D9 -0.98750 0.00000 0.00012 -0.00001 0.00011 -0.98739 D10 1.11412 0.00000 0.00016 0.00002 0.00018 1.11431 D11 -0.97680 0.00000 -0.00012 -0.00039 -0.00051 -0.97730 D12 1.06784 0.00000 -0.00009 -0.00042 -0.00051 1.06733 D13 -3.08706 -0.00001 -0.00015 -0.00047 -0.00061 -3.08767 D14 -3.10509 0.00000 -0.00006 -0.00035 -0.00041 -3.10549 D15 -1.06045 0.00000 -0.00003 -0.00038 -0.00041 -1.06086 D16 1.06784 0.00000 -0.00009 -0.00042 -0.00051 1.06733 D17 1.13346 0.00000 -0.00008 -0.00031 -0.00040 1.13306 D18 -3.10509 0.00000 -0.00006 -0.00035 -0.00041 -3.10549 D19 -0.97680 0.00000 -0.00012 -0.00039 -0.00051 -0.97730 D20 1.11412 0.00000 0.00016 0.00002 0.00018 1.11431 D21 -2.00955 0.00000 0.00011 0.00007 0.00018 -2.00937 D22 -0.98750 0.00000 0.00012 -0.00001 0.00011 -0.98739 D23 2.17201 0.00000 0.00007 0.00004 0.00011 2.17212 D24 -3.05412 0.00000 0.00014 -0.00003 0.00010 -3.05402 D25 0.10539 0.00000 0.00009 0.00001 0.00010 0.10549 D26 3.12670 -0.00001 0.00003 -0.00017 -0.00014 3.12656 D27 -0.01804 0.00001 0.00000 0.00017 0.00017 -0.01787 D28 0.00372 0.00000 -0.00002 -0.00012 -0.00014 0.00358 D29 -3.14101 0.00001 -0.00006 0.00022 0.00017 -3.14085 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-2.284252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3304 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8618 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8076 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6985 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7546 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5391 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3151 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6116 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3735 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.683 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9998 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7695 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7695 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9998 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3735 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.683 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6116 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3151 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5391 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7546 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6985 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8076 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2134 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.1468 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9668 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0334 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0385 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.447 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1385 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.9883 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5798 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8346 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -55.9665 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 61.1827 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.8753 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9085 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -60.7593 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1827 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.9423 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9085 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9665 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8346 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1385 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.5798 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.447 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.9883 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0385 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0334 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2134 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111125 0.325960 -0.074132 2 1 0 -0.060867 0.215223 0.992341 3 1 0 0.660426 0.920078 -0.528521 4 6 0 -1.063134 -0.237562 -0.787004 5 1 0 -1.820136 -0.825806 -0.296172 6 6 0 -1.206849 -0.110352 -2.283627 7 1 0 -0.358505 0.420509 -2.699266 8 1 0 -1.229839 -1.099587 -2.733293 9 6 0 -2.510005 0.642025 -2.664907 10 1 0 -3.355212 0.127498 -2.215241 11 1 0 -2.474437 1.642144 -2.249267 12 6 0 -2.692028 0.702881 -4.161529 13 1 0 -2.822963 -0.246824 -4.652362 14 6 0 -2.680010 1.809106 -4.874401 15 1 0 -2.801039 1.797262 -5.940875 16 1 0 -2.551263 2.774348 -4.420013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074587 1.824857 0.000000 4 C 1.316079 2.091799 2.092273 0.000000 5 H 2.072820 2.416410 3.042250 1.077033 0.000000 6 C 2.504565 3.485863 2.762046 1.508879 2.199539 7 H 2.638458 3.709271 2.449474 2.141566 3.076448 8 H 3.217893 4.120142 3.537396 2.135162 2.522492 9 C 3.544945 4.422205 3.833157 2.528562 2.870776 10 H 3.892022 4.598803 4.427026 2.725206 2.635920 11 H 3.471138 4.285959 3.648248 2.768263 3.214571 12 C 4.848705 5.807168 4.948220 3.863308 4.247125 13 H 5.351853 6.301217 5.522837 4.247125 4.507469 14 C 5.642825 6.619595 5.552977 4.848705 5.351853 15 H 6.619595 7.621081 6.484194 5.807168 6.301217 16 H 5.552977 6.484194 5.375591 4.948220 5.522837 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086882 1.752448 0.000000 9 C 1.552308 2.163146 2.162571 0.000000 10 H 2.162571 3.049654 2.508252 1.086882 0.000000 11 H 2.163146 2.484363 3.049654 1.083632 1.752448 12 C 2.528562 2.768263 2.725206 1.508879 2.135162 13 H 2.870776 3.214571 2.635920 2.199539 2.522492 14 C 3.544945 3.471138 3.892022 2.504565 3.217893 15 H 4.422205 4.285959 4.598803 3.485863 4.120142 16 H 3.833157 3.648248 4.427026 2.762046 3.537396 11 12 13 14 15 11 H 0.000000 12 C 2.141566 0.000000 13 H 3.076448 1.077033 0.000000 14 C 2.638458 1.316079 2.072820 0.000000 15 H 3.709271 2.091799 2.416410 1.073385 0.000000 16 H 2.449474 2.092273 3.042250 1.074587 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051615 2.820940 0.617245 2 1 0 0.407250 3.788716 0.546474 3 1 0 -0.602590 2.619376 1.517543 4 6 0 0.051615 1.930964 -0.346783 5 1 0 0.612865 2.168805 -1.234718 6 6 0 -0.549934 0.547712 -0.308473 7 1 0 -1.165556 0.429528 0.575438 8 1 0 -1.187599 0.403040 -1.176671 9 6 0 0.549934 -0.547712 -0.308473 10 1 0 1.187599 -0.403040 -1.176671 11 1 0 1.165556 -0.429528 0.575438 12 6 0 -0.051615 -1.930964 -0.346783 13 1 0 -0.612865 -2.168805 -1.234718 14 6 0 0.051615 -2.820940 0.617245 15 1 0 -0.407250 -3.788716 0.546474 16 1 0 0.602590 -2.619376 1.517543 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186798 1.4219787 1.3774941 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97654 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54874 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27887 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86231 0.89313 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97505 0.99922 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10575 1.12087 1.12154 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45480 1.47157 1.62023 1.64193 1.73397 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99839 2.14847 2.23389 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194373 0.396084 0.399774 0.545274 -0.040752 -0.079776 2 H 0.396084 0.466466 -0.021613 -0.051330 -0.002133 0.002631 3 H 0.399774 -0.021613 0.468199 -0.054735 0.002314 -0.001870 4 C 0.545274 -0.051330 -0.054735 5.269494 0.397888 0.272597 5 H -0.040752 -0.002133 0.002314 0.397888 0.460062 -0.040287 6 C -0.079776 0.002631 -0.001870 0.272597 -0.040287 5.464922 7 H 0.001737 0.000057 0.002200 -0.047365 0.002133 0.389221 8 H 0.000965 -0.000062 0.000058 -0.048112 -0.000487 0.385504 9 C 0.000822 -0.000068 0.000055 -0.081861 -0.000070 0.233623 10 H 0.000193 0.000000 0.000004 0.000337 0.001577 -0.050106 11 H 0.000842 -0.000009 0.000054 0.000413 0.000191 -0.042670 12 C -0.000035 0.000001 -0.000002 0.004571 -0.000063 -0.081861 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000822 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.001737 0.000965 0.000822 0.000193 0.000842 -0.000035 2 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 3 H 0.002200 0.000058 0.000055 0.000004 0.000054 -0.000002 4 C -0.047365 -0.048112 -0.081861 0.000337 0.000413 0.004571 5 H 0.002133 -0.000487 -0.000070 0.001577 0.000191 -0.000063 6 C 0.389221 0.385504 0.233623 -0.050106 -0.042670 -0.081861 7 H 0.488030 -0.022513 -0.042670 0.003075 -0.001123 0.000413 8 H -0.022513 0.512186 -0.050106 -0.000964 0.003075 0.000337 9 C -0.042670 -0.050106 5.464922 0.385504 0.389221 0.272597 10 H 0.003075 -0.000964 0.385504 0.512186 -0.022513 -0.048112 11 H -0.001123 0.003075 0.389221 -0.022513 0.488030 -0.047365 12 C 0.000413 0.000337 0.272597 -0.048112 -0.047365 5.269494 13 H 0.000191 0.001577 -0.040287 -0.000487 0.002133 0.397888 14 C 0.000842 0.000193 -0.079776 0.000965 0.001737 0.545274 15 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051330 16 H 0.000054 0.000004 -0.001870 0.000058 0.002200 -0.054735 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 -0.000063 -0.000035 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000822 -0.000068 0.000055 7 H 0.000191 0.000842 -0.000009 0.000054 8 H 0.001577 0.000193 0.000000 0.000004 9 C -0.040287 -0.079776 0.002631 -0.001870 10 H -0.000487 0.000965 -0.000062 0.000058 11 H 0.002133 0.001737 0.000057 0.002200 12 C 0.397888 0.545274 -0.051330 -0.054735 13 H 0.460062 -0.040752 -0.002133 0.002314 14 C -0.040752 5.194373 0.396084 0.399774 15 H -0.002133 0.396084 0.466466 -0.021613 16 H 0.002314 0.399774 -0.021613 0.468199 Mulliken atomic charges: 1 1 C -0.419501 2 H 0.209976 3 H 0.205564 4 C -0.207070 5 H 0.219624 6 C -0.452667 7 H 0.225727 8 H 0.218346 9 C -0.452667 10 H 0.218346 11 H 0.225727 12 C -0.207070 13 H 0.219624 14 C -0.419501 15 H 0.209976 16 H 0.205564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003961 2 H 0.000000 3 H 0.000000 4 C 0.012555 5 H 0.000000 6 C -0.008593 7 H 0.000000 8 H 0.000000 9 C -0.008593 10 H 0.000000 11 H 0.000000 12 C 0.012555 13 H 0.000000 14 C -0.003961 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2022 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7760 YY= -39.1217 ZZ= -37.1308 XY= 1.8384 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7665 YY= -0.1122 ZZ= 1.8787 XY= 1.8384 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0824 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5296 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6101 XYZ= -5.1255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3719 YYYY= -982.8573 ZZZZ= -120.6124 XXXY= 10.8333 XXXZ= 0.0000 YYYX= 48.9281 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2152 XXZZ= -33.6210 YYZZ= -185.2732 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9526 N-N= 2.132983414649D+02 E-N=-9.647776181410D+02 KE= 2.312831829704D+02 Symmetry A KE= 1.169401348607D+02 Symmetry B KE= 1.143430481098D+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=1.07338454 B2=1.07458664 B3=1.31607922 B4=1.07703261 B5=1.50887875 B6=1.08363166 B7=1.08688243 B8=1.55230847 B9=1.08688243 B10=1.08363166 B11=1.50887875 B12=1.07703261 B13=1.31607922 B14=1.07338454 B15=1.07458664 A1=116.33040449 A2=121.80759014 A3=119.69846648 A4=124.75457653 A5=110.31505413 A6=109.61157933 A7=111.37353502 A8=108.76952903 A9=108.99976291 A10=111.37353502 A11=115.53910392 A12=124.75457653 A13=121.86177711 A14=121.80759014 D1=-179.82921301 D2=-179.96680677 D3=-1.03344431 D4=6.03854317 D5=124.44702723 D6=-115.13849536 D7=-55.96648613 D8=61.18269404 D9=-176.87532111 D10=63.83464639 D11=-115.13849536 D12=179.14677909 D13=-1.03344431 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,-0.1111248368,0.3259595 057,-0.0741323757|H,-0.060866953,0.2152234916,0.9923412754|H,0.6604262 519,0.9200780073,-0.5285205136|C,-1.0631343669,-0.2375616117,-0.787004 2477|H,-1.8201356099,-0.8258062986,-0.2961717328|C,-1.2068485909,-0.11 03520554,-2.2836267882|H,-0.3585045236,0.4205094798,-2.6992659945|H,-1 .2298387141,-1.0995868349,-2.7332926827|C,-2.5100045633,0.6420253961,- 2.6649065451|H,-3.3552119511,0.1274979756,-2.2152406506|H,-2.474437021 6,1.6421436771,-2.2492673388|C,-2.6920283827,0.7028807868,-4.161529085 6|H,-2.8229626037,-0.2468238637,-4.6523616006|C,-2.6800095445,1.809105 7832,-4.8744009576|H,-2.8010386878,1.7972623803,-5.9408746088|H,-2.551 2633736,2.7743478771,-4.4200128197||Version=IA32W-G03RevE.01|State=1-A |HF=-231.6926024|RMSD=8.905e-009|RMSF=1.928e-005|Thermal=0.|Dipole=-0. 0397816,-0.0689037,0.|PG=C02 [X(C6H10)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:33:45 2011.