Entering Link 1 = C:\G03W\l1.exe PID= 2936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\antiopt1.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; ---------- Anti opt 1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 -120. D2 -60. D3 180. D4 -60. D5 -30. D6 180. D7 -30. D8 150. D9 180. D10 0. D11 150. D12 180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 180.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -0.725963 -1.257405 -1.583333 6 1 0 -1.734769 -1.257405 -0.156667 7 6 0 -0.725963 1.257405 -0.513333 8 1 0 -1.245664 1.230907 -1.448271 9 6 0 0.000000 -2.514809 0.000000 10 1 0 1.054701 -2.488312 0.178333 11 6 0 -0.706587 2.397482 0.219071 12 1 0 -1.210990 3.271133 -0.137596 13 1 0 -0.186885 2.423980 1.154009 14 6 0 -0.696976 -3.654886 0.225867 15 1 0 -0.192573 -4.528538 0.582533 16 1 0 -1.751678 -3.681384 0.047533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 3.067328 2.790944 2.708485 2.545589 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.845902 2.545589 2.272510 2.790944 11 C 2.509019 2.640315 3.003658 3.727598 4.075197 12 H 3.490808 3.691218 3.959267 4.569911 4.778395 13 H 2.691159 2.432624 3.096368 4.077159 4.619116 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 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.204707 4.665845 1.070000 0.000000 11 C 3.815302 1.355200 2.105120 4.967682 5.193724 12 H 4.558768 2.105120 2.425200 5.912915 6.197126 13 H 4.203142 2.105120 3.052261 5.075263 5.159853 14 C 2.640315 4.967682 5.193724 1.355200 2.105120 15 H 3.691218 5.912915 6.197126 2.105120 2.425200 16 H 2.432624 5.075263 5.159853 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.954571 6.170434 0.000000 15 H 6.954571 7.898773 6.975967 1.070000 0.000000 16 H 6.170434 6.975967 6.399088 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 -0.189132 0.746411 0.204111 2 1 0 -0.765689 0.968256 -0.669540 3 1 0 -0.765689 0.968256 1.077762 4 6 0 0.189132 -0.746411 0.204111 5 1 0 0.765689 -0.968256 1.077762 6 1 0 0.765689 -0.968256 -0.669540 7 6 0 1.092225 1.600649 0.204111 8 1 0 1.982519 1.229693 0.667434 9 6 0 -1.092225 -1.600649 0.204111 10 1 0 -1.982519 -1.229693 0.667434 11 6 0 1.092225 2.822210 -0.382708 12 1 0 1.982519 3.415739 -0.382708 13 1 0 0.201931 3.193166 -0.846032 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 211.0228521534 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 5.451894 0.390349 0.385055 0.235495 -0.047788 -0.043420 2 H 0.390349 0.482023 -0.022764 -0.043420 0.003161 -0.001327 3 H 0.385055 -0.022764 0.500974 -0.047788 -0.001736 0.003161 4 C 0.235495 -0.043420 -0.047788 5.451894 0.385055 0.390349 5 H -0.047788 0.003161 -0.001736 0.385055 0.500974 -0.022764 6 H -0.043420 -0.001327 0.003161 0.390349 -0.022764 0.482023 7 C 0.277474 -0.044267 -0.046700 -0.079922 -0.000954 0.000213 8 H -0.032732 0.001708 0.001077 -0.002079 0.001798 0.000480 9 C -0.079922 0.000213 -0.000954 0.277474 -0.046700 -0.044267 10 H -0.002079 0.000480 0.001798 -0.032732 0.001077 0.001708 11 C -0.085221 -0.000123 -0.001315 0.002988 0.000064 0.000156 12 H 0.002660 0.000062 -0.000060 -0.000073 0.000001 -0.000003 13 H -0.001515 0.001594 0.000265 0.000022 0.000001 0.000007 14 C 0.002988 0.000156 0.000064 -0.085221 -0.001315 -0.000123 15 H -0.000073 -0.000003 0.000001 0.002660 -0.000060 0.000062 16 H 0.000022 0.000007 0.000001 -0.001515 0.000265 0.001594 7 8 9 10 11 12 1 C 0.277474 -0.032732 -0.079922 -0.002079 -0.085221 0.002660 2 H -0.044267 0.001708 0.000213 0.000480 -0.000123 0.000062 3 H -0.046700 0.001077 -0.000954 0.001798 -0.001315 -0.000060 4 C -0.079922 -0.002079 0.277474 -0.032732 0.002988 -0.000073 5 H -0.000954 0.001798 -0.046700 0.001077 0.000064 0.000001 6 H 0.000213 0.000480 -0.044267 0.001708 0.000156 -0.000003 7 C 5.279350 0.398170 0.004623 0.000011 0.540279 -0.051098 8 H 0.398170 0.446715 0.000011 0.000002 -0.038747 -0.001298 9 C 0.004623 0.000011 5.279350 0.398170 -0.000070 0.000000 10 H 0.000011 0.000002 0.398170 0.446715 -0.000001 0.000000 11 C 0.540279 -0.038747 -0.000070 -0.000001 5.213507 0.393695 12 H -0.051098 -0.001298 0.000000 0.000000 0.393695 0.465166 13 H -0.054058 0.001977 0.000000 0.000000 0.400240 -0.018942 14 C -0.000070 -0.000001 0.540279 -0.038747 0.000000 0.000000 15 H 0.000000 0.000000 -0.051098 -0.001298 0.000000 0.000000 16 H 0.000000 0.000000 -0.054058 0.001977 0.000000 0.000000 13 14 15 16 1 C -0.001515 0.002988 -0.000073 0.000022 2 H 0.001594 0.000156 -0.000003 0.000007 3 H 0.000265 0.000064 0.000001 0.000001 4 C 0.000022 -0.085221 0.002660 -0.001515 5 H 0.000001 -0.001315 -0.000060 0.000265 6 H 0.000007 -0.000123 0.000062 0.001594 7 C -0.054058 -0.000070 0.000000 0.000000 8 H 0.001977 -0.000001 0.000000 0.000000 9 C 0.000000 0.540279 -0.051098 -0.054058 10 H 0.000000 -0.038747 -0.001298 0.001977 11 C 0.400240 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.462601 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.393695 0.400240 15 H 0.000000 0.393695 0.465166 -0.018942 16 H 0.000000 0.400240 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.453186 2 H 0.232151 3 H 0.228921 4 C -0.453186 5 H 0.228921 6 H 0.232151 7 C -0.223050 8 H 0.222919 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.209889 13 H 0.207809 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 0.007886 2 H 0.000000 3 H 0.000000 4 C 0.007886 5 H 0.000000 6 H 0.000000 7 C -0.000132 8 H 0.000000 9 C -0.000132 10 H 0.000000 11 C -0.007755 12 H 0.000000 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= 2.110228521534D+02 E-N=-9.601092191845D+02 KE= 2.311245366434D+02 Symmetry A KE= 1.168878140800D+02 Symmetry B KE= 1.142367225635D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027207488 0.011017669 -0.022888114 2 1 0.001987649 0.001066033 0.008889604 3 1 0.010821725 -0.000577003 -0.003065820 4 6 0.030648283 -0.011017669 0.018022095 5 1 -0.000716759 0.000577003 -0.011224760 6 1 -0.009043749 -0.001066033 0.001089227 7 6 0.015518106 0.036878667 0.046017006 8 1 0.000514767 -0.003582797 -0.003515116 9 6 -0.048557952 -0.036878667 0.000708391 10 1 0.003142494 0.003582797 -0.001657032 11 6 -0.006008041 -0.041600300 -0.034597311 12 1 0.000857792 0.004561702 0.003514367 13 1 -0.000697245 0.004460614 0.002666530 14 6 0.034621337 0.041600300 -0.005868002 15 1 -0.003599308 -0.004561702 0.000362721 16 1 -0.002281613 -0.004460614 0.001546212 ------------------------------------------------------------------- Cartesian Forces: Max 0.048557952 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=-1.52241037D-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 0.00889 0.00000 0.02294 0.02294 2.04495 R2 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 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 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A4 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 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 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A12 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A13 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 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 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D2 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D3 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D4 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D5 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D6 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D7 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D8 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D9 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D10 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D11 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D12 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D13 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D19 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D20 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D21 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D22 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D23 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D24 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D25 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 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 0.164978 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 -0.005237 0.012445 -0.004902 2 1 0 0.005013 0.009891 1.077186 3 1 0 1.020963 0.006376 -0.358192 4 6 0 -0.719596 -1.269850 -0.510030 5 1 0 -0.728577 -1.263781 -1.595304 6 1 0 -1.743214 -1.267296 -0.158997 7 6 0 -0.687361 1.289688 -0.481200 8 1 0 -1.158362 1.255634 -1.445782 9 6 0 -0.043163 -2.547093 -0.025684 10 1 0 1.023254 -2.513038 0.096853 11 6 0 -0.721358 2.404310 0.214411 12 1 0 -1.205955 3.283553 -0.164120 13 1 0 -0.266311 2.462875 1.184232 14 6 0 -0.687659 -3.661715 0.238240 15 1 0 -0.169244 -4.540957 0.568945 16 1 0 -1.753697 -3.720280 0.132491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082139 0.000000 3 H 1.085328 1.758544 0.000000 4 C 1.552335 2.163804 2.163643 0.000000 5 H 2.163643 3.050015 2.490910 1.085328 0.000000 6 H 2.163804 2.493121 3.050015 1.082139 1.758544 7 C 1.524304 2.132095 2.140185 2.559903 2.786239 8 H 2.225163 3.044779 2.737326 2.728775 2.560180 9 C 2.559903 2.785105 2.786239 1.524304 2.140185 10 H 2.728775 2.891892 2.560180 2.225163 2.737326 11 C 2.506381 2.646741 3.018881 3.744899 4.090233 12 H 3.488154 3.704611 3.966953 4.592349 4.791077 13 H 2.736203 2.470264 3.173411 4.124224 4.671988 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 6 7 8 9 10 6 H 0.000000 7 C 2.785105 0.000000 8 H 2.891892 1.073974 0.000000 9 C 2.132095 3.917062 4.209641 0.000000 10 H 3.044779 4.209641 4.619747 1.073974 0.000000 11 C 3.829401 1.314311 2.065592 5.003397 5.218985 12 H 4.582455 2.084460 2.399454 5.947073 6.215943 13 H 4.230801 2.080220 3.028227 5.158824 5.254054 14 C 2.646741 5.003397 5.218985 1.314311 2.065592 15 H 3.704611 5.947073 6.215943 2.084460 2.399454 16 H 2.470264 5.158824 5.254054 2.080220 3.028227 11 12 13 14 15 11 C 0.000000 12 H 1.072934 0.000000 13 H 1.072870 1.836980 0.000000 14 C 6.066165 6.976193 6.211524 0.000000 15 H 6.976193 7.926860 7.031477 1.072934 0.000000 16 H 6.211524 7.031477 6.445919 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 -0.426631 0.648399 0.206762 2 1 0 -1.059697 0.656471 -0.670841 3 1 0 -1.060560 0.652971 1.087699 4 6 0 0.426631 -0.648399 0.206762 5 1 0 1.060560 -0.652971 1.087699 6 1 0 1.059697 -0.656471 -0.670841 7 6 0 0.426631 1.911499 0.201834 8 1 0 1.367400 1.861648 0.717479 9 6 0 -0.426631 -1.911499 0.201834 10 1 0 -1.367400 -1.861648 0.717479 11 6 0 0.071539 3.032239 -0.385759 12 1 0 0.700426 3.901049 -0.356471 13 1 0 -0.858817 3.106429 -0.914893 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 211.3483124589 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 -0.006105632 0.001375798 -0.003394253 2 1 0.002720671 -0.000952991 0.001355226 3 1 0.001062122 -0.000838731 0.000073025 4 6 0.005235343 -0.001375798 0.004625027 5 1 -0.000422889 0.000838731 -0.000977037 6 1 -0.002184609 0.000952991 -0.002113331 7 6 0.001867520 -0.006069208 0.001617437 8 1 0.000773793 -0.001322237 -0.002574904 9 6 -0.002147441 0.006069208 -0.001221569 10 1 0.002169712 0.001322237 -0.001587841 11 6 -0.001267929 -0.000984413 -0.000623185 12 1 0.000820768 0.001186518 0.001640608 13 1 -0.000463231 0.002876746 0.001487496 14 6 0.001010188 0.000984413 0.000987687 15 1 -0.001820370 -0.001186518 -0.000226958 16 1 -0.001248014 -0.002876746 0.000932571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105632 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=-2.57020802D-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)= 0.00002398 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 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R2 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R3 2.93349 -0.00431 0.00130 -0.01147 -0.01017 2.92332 R4 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R5 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R6 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R7 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R8 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R9 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R10 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R11 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R12 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R13 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 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 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A2 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A3 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A4 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A5 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A6 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A7 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A8 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 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 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A12 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A13 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A14 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A15 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A16 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A17 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A18 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A19 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A20 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A21 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 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 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D2 1.07724 0.00127 0.00168 0.01229 0.01396 1.09121 D3 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D4 -1.07833 -0.00046 -0.00174 -0.01278 -0.01452 -1.09286 D5 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D6 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01754 D7 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01754 D8 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D9 -3.13459 -0.00093 0.00039 -0.02107 -0.02067 3.12793 D10 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D11 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D12 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D13 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D14 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D15 2.57448 -0.00054 -0.00243 -0.10964 -0.11209 2.46239 D16 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D17 2.57448 -0.00054 -0.00243 -0.10964 -0.11209 2.46239 D18 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D19 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D20 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D21 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D22 3.13177 -0.00043 -0.00055 -0.01438 -0.01497 3.11680 D23 -0.01348 -0.00028 -0.00075 -0.01032 -0.01111 -0.02458 D24 -0.00580 -0.00019 -0.00032 -0.00230 -0.00259 -0.00839 D25 3.13214 -0.00005 -0.00053 0.00176 0.00127 3.13342 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 0.360939 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 0.016272 0.001067 -0.015214 2 1 0 0.033444 -0.016695 1.069110 3 1 0 1.045918 -0.024324 -0.364546 4 6 0 -0.717043 -1.258472 -0.533746 5 1 0 -0.730905 -1.233080 -1.620949 6 1 0 -1.745078 -1.240709 -0.188494 7 6 0 -0.638220 1.283551 -0.489748 8 1 0 -0.992341 1.280430 -1.506366 9 6 0 -0.051484 -2.540956 -0.074863 10 1 0 1.025033 -2.537835 -0.079868 11 6 0 -0.775573 2.366304 0.242425 12 1 0 -1.227426 3.257591 -0.148922 13 1 0 -0.441089 2.404148 1.262889 14 6 0 -0.695999 -3.623708 0.298692 15 1 0 -0.176416 -4.514996 0.594255 16 1 0 -1.769596 -3.661552 0.323492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084605 0.000000 3 H 1.087588 1.755144 0.000000 4 C 1.546953 2.162033 2.158652 0.000000 5 H 2.158652 3.049629 2.489325 1.087588 0.000000 6 H 2.162033 2.498583 3.049629 1.084605 1.755144 7 C 1.516017 2.138179 2.136008 2.543625 2.760732 8 H 2.208530 3.060694 2.675936 2.732728 2.529666 9 C 2.543625 2.772684 2.760732 1.516017 2.136008 10 H 2.732728 2.942710 2.529666 2.208530 2.675936 11 C 2.507536 2.648887 3.066161 3.707406 4.053359 12 H 3.488497 3.714074 3.998194 4.561075 4.751792 13 H 2.759986 2.474513 3.279818 4.088866 4.650800 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 6 7 8 9 10 6 H 0.000000 7 C 2.772684 0.000000 8 H 2.942710 1.076533 0.000000 9 C 2.138179 3.891431 4.187768 0.000000 10 H 3.060694 4.187768 4.547949 1.076533 0.000000 11 C 3.759810 1.314266 2.069874 4.970530 5.234179 12 H 4.528160 2.088100 2.409790 5.917049 6.218143 13 H 4.134233 2.089577 3.038979 5.137647 5.326884 14 C 2.648887 4.970530 5.234179 1.314266 2.069874 15 H 3.714074 5.917049 6.218143 2.088100 2.409790 16 H 2.474513 5.137647 5.326884 2.089577 3.038979 11 12 13 14 15 11 C 0.000000 12 H 1.073181 0.000000 13 H 1.074550 1.827539 0.000000 14 C 5.990805 6.916289 6.109804 0.000000 15 H 6.916289 7.878455 6.956412 1.073181 0.000000 16 H 6.109804 6.956412 6.280136 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 -0.258017 0.729173 0.227162 2 1 0 -0.878161 0.888573 -0.648271 3 1 0 -0.879264 0.880953 1.106857 4 6 0 0.258017 -0.729173 0.227162 5 1 0 0.879264 -0.880953 1.106857 6 1 0 0.878161 -0.888573 -0.648271 7 6 0 0.872615 1.739066 0.236747 8 1 0 1.713880 1.494515 0.862360 9 6 0 -0.872615 -1.739066 0.236747 10 1 0 -1.713880 -1.494515 0.862360 11 6 0 0.872615 2.865480 -0.440370 12 1 0 1.690181 3.558202 -0.381715 13 1 0 0.054202 3.139600 -1.080462 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): 15.7691516 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 211.8816115626 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 -0.001849012 0.001221553 0.000592502 2 1 0.001385907 -0.000086483 -0.000237434 3 1 -0.000164186 -0.000322604 -0.000196027 4 6 0.000057721 -0.001221553 0.001940766 5 1 0.000239544 0.000322604 0.000089454 6 1 -0.000238114 0.000086483 -0.001385791 7 6 0.001586956 -0.003689079 -0.000916386 8 1 0.000965799 0.000061848 -0.000742217 9 6 0.000334992 0.003689079 -0.001801659 10 1 0.000377836 -0.000061848 -0.001157970 11 6 -0.001143767 0.001009034 0.001247512 12 1 -0.000145526 0.000245603 0.000506793 13 1 -0.000157899 0.000642603 0.000083447 14 6 -0.000794910 -0.001009034 0.001494191 15 1 -0.000429300 -0.000245603 0.000306135 16 1 -0.000026041 -0.000642603 0.000176685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689079 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=-1.30977845D-03. Quartic linear search produced a step of 1.35445. Iteration 1 RMS(Cart)= 0.15696153 RMS(Int)= 0.04985208 Iteration 2 RMS(Cart)= 0.09203694 RMS(Int)= 0.00397868 Iteration 3 RMS(Cart)= 0.00588582 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 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R2 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R3 2.92332 -0.00041 -0.01378 0.01019 -0.00359 2.91973 R4 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R5 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R6 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R7 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R8 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R9 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R10 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R11 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R12 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R13 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 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 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A2 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A3 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A4 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A5 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A6 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A7 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A8 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 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 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A12 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A13 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A14 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A15 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A16 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A17 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A18 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A19 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A20 2.12414 0.00054 0.01869 -0.00740 0.01127 2.13542 A21 2.03545 -0.00081 -0.02684 0.00880 -0.01806 2.01740 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 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D2 1.09121 0.00037 0.01891 -0.01277 0.00613 1.09734 D3 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D4 -1.09286 -0.00006 -0.01967 -0.00265 -0.02233 -1.11518 D5 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D6 1.01754 -0.00025 -0.02383 -0.00416 -0.02799 0.98954 D7 1.01754 -0.00025 -0.02383 -0.00416 -0.02799 0.98954 D8 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D9 3.12793 -0.00044 -0.02800 -0.00568 -0.03366 3.09427 D10 -2.81565 -0.00065 -0.18038 -0.12486 -0.30525 -3.12090 D11 0.34178 -0.00082 -0.16424 -0.16437 -0.32861 0.01318 D12 1.41180 -0.00070 -0.17568 -0.12347 -0.29916 1.11264 D13 -1.71395 -0.00087 -0.15955 -0.16298 -0.32252 -2.03647 D14 -0.69505 -0.00064 -0.16796 -0.12607 -0.29404 -0.98909 D15 2.46239 -0.00081 -0.15183 -0.16558 -0.31740 2.14499 D16 -0.69505 -0.00064 -0.16796 -0.12607 -0.29404 -0.98909 D17 2.46239 -0.00081 -0.15183 -0.16558 -0.31740 2.14499 D18 1.41180 -0.00070 -0.17568 -0.12347 -0.29916 1.11264 D19 -1.71395 -0.00087 -0.15955 -0.16298 -0.32252 -2.03647 D20 -2.81565 -0.00065 -0.18038 -0.12486 -0.30525 -3.12090 D21 0.34178 -0.00082 -0.16424 -0.16437 -0.32861 0.01318 D22 3.11680 0.00026 -0.02027 0.04315 0.02288 3.13968 D23 -0.02458 0.00012 -0.01504 0.02802 0.01298 -0.01160 D24 -0.00839 0.00009 -0.00351 0.00214 -0.00137 -0.00976 D25 3.13342 -0.00005 0.00173 -0.01299 -0.01127 3.12215 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 0.00173 -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 0.848940 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 0.082294 -0.027173 -0.046808 2 1 0 0.102018 -0.081703 1.037278 3 1 0 1.114113 -0.096181 -0.388726 4 6 0 -0.709263 -1.230232 -0.606524 5 1 0 -0.730840 -1.161224 -1.693305 6 1 0 -1.737924 -1.175702 -0.263757 7 6 0 -0.499483 1.285566 -0.498670 8 1 0 -0.570974 1.406564 -1.568077 9 6 0 -0.089318 -2.542971 -0.208640 10 1 0 0.942759 -2.663968 -0.497706 11 6 0 -0.915628 2.248880 0.295903 12 1 0 -1.321230 3.166964 -0.085488 13 1 0 -0.880583 2.166354 1.367532 14 6 0 -0.699734 -3.506285 0.448564 15 1 0 -0.204954 -4.424369 0.703838 16 1 0 -1.721756 -3.423758 0.772732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085636 0.000000 3 H 1.089184 1.748724 0.000000 4 C 1.545055 2.163187 2.158288 0.000000 5 H 2.158288 3.052065 2.498018 1.089184 0.000000 6 H 2.163187 2.504978 3.052065 1.085636 1.748724 7 C 1.505300 2.142514 2.127206 2.526832 2.732666 8 H 2.190118 3.075017 2.547279 2.810053 2.575805 9 C 2.526832 2.765278 2.732666 1.505300 2.127206 10 H 2.810053 3.119474 2.575805 2.190118 2.547279 11 C 2.508728 2.648935 3.176142 3.600164 3.952203 12 H 3.489110 3.720225 4.083009 4.470046 4.654766 13 H 2.781915 2.475546 3.490318 3.932307 4.523706 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 6 7 8 9 10 6 H 0.000000 7 C 2.765278 0.000000 8 H 3.119474 1.078602 0.000000 9 C 2.142514 3.861354 4.204627 0.000000 10 H 3.075017 4.204627 4.472841 1.078602 0.000000 11 C 3.566112 1.316244 2.074297 4.888680 5.312203 12 H 4.366253 2.094193 2.420736 5.842614 6.268600 13 H 3.816474 2.098507 3.048104 5.028733 5.489599 14 C 2.648935 4.888680 5.312203 1.316244 2.074297 15 H 3.720225 5.842614 6.268600 2.094193 2.420736 16 H 2.475546 5.028733 5.489599 2.098507 3.048104 11 12 13 14 15 11 C 0.000000 12 H 1.073708 0.000000 13 H 1.075372 1.818421 0.000000 14 C 5.761236 6.723371 5.749438 0.000000 15 H 6.723371 7.713458 6.658422 1.073708 0.000000 16 H 5.749438 6.658422 5.684251 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 0.407346 0.656405 -0.285257 2 1 0 1.051191 0.680974 0.588509 3 1 0 1.056011 0.666981 -1.160152 4 6 0 -0.407346 -0.656405 -0.285257 5 1 0 -1.056011 -0.666981 -1.160152 6 1 0 -1.051191 -0.680974 0.588509 7 6 0 -0.483903 1.869051 -0.318311 8 1 0 -1.169433 1.906307 -1.150203 9 6 0 0.483903 -1.869051 -0.318311 10 1 0 1.169433 -1.906307 -1.150203 11 6 0 -0.483903 2.839683 0.570717 12 1 0 -1.143640 3.683266 0.493487 13 1 0 0.168650 2.837117 1.425464 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): 13.3422269 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 212.9158245454 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 0.003981802 0.000272671 0.003773341 2 1 -0.000841368 0.000306901 -0.001010847 3 1 -0.001047133 -0.000382078 -0.000325698 4 6 -0.004884807 -0.000272671 -0.002496298 5 1 0.000656115 0.000382078 0.000878680 6 1 0.001233491 -0.000306901 0.000456300 7 6 -0.001115226 0.001569598 -0.001985577 8 1 0.000498602 0.001029263 0.000948271 9 6 0.002243762 -0.001569598 0.000389586 10 1 -0.001060239 -0.001029263 -0.000153996 11 6 -0.001510331 0.000233141 0.001199840 12 1 0.000117615 -0.000508192 -0.001003050 13 1 0.001269033 -0.001006257 -0.000639568 14 6 -0.000627776 -0.000233141 0.001823901 15 1 0.000906480 0.000508192 -0.000445239 16 1 0.000179979 0.001006257 -0.001409645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004884807 RMS 0.001461763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219435 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=-4.27068140D-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 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R2 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R3 2.91973 0.00222 -0.00053 0.00595 0.00543 2.92516 R4 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R5 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R6 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R7 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R8 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R9 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R10 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R11 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R12 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R13 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 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 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A2 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A3 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A4 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A5 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A6 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A7 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A8 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 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 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A12 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A13 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A14 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A15 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A16 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A17 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A18 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A19 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A20 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A21 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 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 3.13267 -0.00027 -0.00119 -0.02153 -0.02271 3.10996 D2 1.09734 -0.00061 0.00090 -0.02817 -0.02725 1.07009 D3 -1.04579 -0.00011 -0.00203 -0.01732 -0.01935 -1.06514 D4 -1.11518 0.00006 -0.00329 -0.01488 -0.01818 -1.13336 D5 3.13267 -0.00027 -0.00119 -0.02153 -0.02271 3.10996 D6 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97473 D7 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97473 D8 -1.04579 -0.00011 -0.00203 -0.01732 -0.01935 -1.06514 D9 3.09427 0.00039 -0.00496 -0.00647 -0.01144 3.08283 D10 -3.12090 0.00012 -0.04500 -0.04961 -0.09462 3.06767 D11 0.01318 0.00016 -0.04844 -0.03772 -0.08614 -0.07297 D12 1.11264 -0.00052 -0.04410 -0.06097 -0.10509 1.00755 D13 -2.03647 -0.00048 -0.04754 -0.04908 -0.09662 -2.13309 D14 -0.98909 -0.00036 -0.04334 -0.06118 -0.10453 -1.09361 D15 2.14499 -0.00033 -0.04679 -0.04928 -0.09605 2.04894 D16 -0.98909 -0.00036 -0.04334 -0.06118 -0.10453 -1.09361 D17 2.14499 -0.00033 -0.04679 -0.04928 -0.09605 2.04894 D18 1.11264 -0.00052 -0.04410 -0.06097 -0.10509 1.00755 D19 -2.03647 -0.00048 -0.04754 -0.04908 -0.09662 -2.13309 D20 -3.12090 0.00012 -0.04500 -0.04961 -0.09462 3.06767 D21 0.01318 0.00016 -0.04844 -0.03772 -0.08614 -0.07297 D22 3.13968 0.00006 0.00337 -0.00758 -0.00419 3.13550 D23 -0.01160 0.00063 0.00191 0.01869 0.02062 0.00902 D24 -0.00976 0.00011 -0.00020 0.00488 0.00466 -0.00510 D25 3.12215 0.00067 -0.00166 0.03114 0.02947 -3.13157 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 0.251639 0.001800 NO RMS Displacement 0.073411 0.001200 NO Predicted change in Energy=-2.961431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100116 -0.035611 -0.050317 2 1 0 0.104762 -0.098578 1.032311 3 1 0 1.131677 -0.122763 -0.385535 4 6 0 -0.711896 -1.221794 -0.624496 5 1 0 -0.739703 -1.134642 -1.708801 6 1 0 -1.734155 -1.158826 -0.268000 7 6 0 -0.463037 1.288676 -0.498980 8 1 0 -0.437813 1.463059 -1.562337 9 6 0 -0.101174 -2.546081 -0.243105 10 1 0 0.892960 -2.720464 -0.621339 11 6 0 -0.962337 2.207223 0.299667 12 1 0 -1.345910 3.137319 -0.074812 13 1 0 -0.998229 2.077492 1.366172 14 6 0 -0.687713 -3.464628 0.493855 15 1 0 -0.206793 -4.394724 0.730665 16 1 0 -1.681259 -3.334897 0.883197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084467 0.000000 3 H 1.088157 1.750836 0.000000 4 C 1.547926 2.161839 2.159568 0.000000 5 H 2.159568 3.049630 2.505393 1.088157 0.000000 6 H 2.161839 2.489287 3.049630 1.084467 1.750836 7 C 1.507374 2.142830 2.132637 2.525895 2.722624 8 H 2.195810 3.076572 2.522497 2.857114 2.619283 9 C 2.525895 2.767555 2.722624 1.507374 2.132637 10 H 2.857114 3.198452 2.619283 2.195810 2.522497 11 C 2.506312 2.644274 3.206748 3.560190 3.905326 12 H 3.486987 3.714997 4.106473 4.439143 4.613790 13 H 2.770922 2.462384 3.527903 3.863940 4.454223 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 6 7 8 9 10 6 H 0.000000 7 C 2.767555 0.000000 8 H 3.198452 1.077856 0.000000 9 C 2.142830 3.860282 4.234017 0.000000 10 H 3.076572 4.234017 4.489799 1.077856 0.000000 11 C 3.499748 1.315624 2.072671 4.861080 5.345323 12 H 4.317977 2.092096 2.416716 5.820543 6.294827 13 H 3.699441 2.094625 3.044300 4.977138 5.526950 14 C 2.644274 4.861080 5.345323 1.315624 2.072671 15 H 3.714997 5.820543 6.294827 2.092096 2.416716 16 H 2.462384 4.977138 5.526950 2.094625 3.044300 11 12 13 14 15 11 C 0.000000 12 H 1.073518 0.000000 13 H 1.074966 1.822238 0.000000 14 C 5.681815 6.659002 5.618937 0.000000 15 H 6.659002 7.660160 6.551322 1.073518 0.000000 16 H 5.618937 6.551322 5.476655 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 0.429548 0.643822 -0.297452 2 1 0 1.061512 0.649868 0.583827 3 1 0 1.083913 0.627998 -1.166729 4 6 0 -0.429548 -0.643822 -0.297452 5 1 0 -1.083913 -0.627998 -1.166729 6 1 0 -1.061512 -0.649868 0.583827 7 6 0 -0.429548 1.881737 -0.338648 8 1 0 -1.038371 1.990317 -1.221438 9 6 0 0.429548 -1.881737 -0.338648 10 1 0 1.038371 -1.990317 -1.221438 11 6 0 -0.476702 2.800627 0.601716 12 1 0 -1.104449 3.667384 0.517411 13 1 0 0.120395 2.735680 1.493236 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 213.2159903889 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 0.001697703 0.000397940 0.001608969 2 1 -0.000447959 0.000225237 -0.000437937 3 1 -0.000675085 0.000104085 -0.000081508 4 6 -0.002082851 -0.000397940 -0.001064287 5 1 0.000301875 -0.000104085 0.000609306 6 1 0.000562211 -0.000225237 0.000276361 7 6 0.001181590 0.000880288 -0.001175230 8 1 -0.000508920 -0.000029442 0.000466558 9 6 0.000714154 -0.000880288 -0.001505757 10 1 -0.000270235 0.000029442 0.000635334 11 6 0.000125917 0.001013790 0.001039607 12 1 -0.000430973 -0.000389299 -0.000422278 13 1 0.000003082 -0.000653245 -0.000329713 14 6 -0.001022123 -0.001013790 0.000227820 15 1 0.000541785 0.000389299 0.000265566 16 1 0.000309829 0.000653245 -0.000112810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082851 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=-1.82379798D-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 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R2 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R3 2.92516 0.00193 0.00075 0.00649 0.00725 2.93240 R4 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R5 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R6 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R7 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R8 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R9 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R10 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R11 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R12 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R13 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 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 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A2 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A3 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A4 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A5 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A6 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A7 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A8 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 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 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A12 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A13 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A14 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A15 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A16 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A17 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A18 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A19 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A20 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A21 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 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 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D2 1.07009 -0.00030 -0.00378 -0.01107 -0.01484 1.05524 D3 -1.06514 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D4 -1.13336 0.00012 -0.00252 -0.00265 -0.00518 -1.13853 D5 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D6 0.97473 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D7 0.97473 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D8 -1.06514 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D9 3.08283 0.00017 -0.00159 0.00061 -0.00098 3.08185 D10 3.06767 0.00027 -0.01312 -0.00791 -0.02103 3.04664 D11 -0.07297 -0.00018 -0.01195 -0.03924 -0.05120 -0.12417 D12 1.00755 0.00017 -0.01458 -0.01348 -0.02804 0.97950 D13 -2.13309 -0.00028 -0.01340 -0.04480 -0.05822 -2.19131 D14 -1.09361 0.00013 -0.01450 -0.01397 -0.02846 -1.12207 D15 2.04894 -0.00032 -0.01332 -0.04530 -0.05863 1.99031 D16 -1.09361 0.00013 -0.01450 -0.01397 -0.02846 -1.12207 D17 2.04894 -0.00032 -0.01332 -0.04530 -0.05863 1.99031 D18 1.00755 0.00017 -0.01458 -0.01348 -0.02804 0.97950 D19 -2.13309 -0.00028 -0.01340 -0.04480 -0.05822 -2.19131 D20 3.06767 0.00027 -0.01312 -0.00791 -0.02103 3.04664 D21 -0.07297 -0.00018 -0.01195 -0.03924 -0.05120 -0.12417 D22 3.13550 0.00074 -0.00058 0.03376 0.03316 -3.11453 D23 0.00902 -0.00002 0.00286 0.01000 0.01284 0.02186 D24 -0.00510 0.00027 0.00065 0.00116 0.00182 -0.00328 D25 -3.13157 -0.00049 0.00409 -0.02260 -0.01850 3.13311 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 0.116395 0.001800 NO RMS Displacement 0.041109 0.001200 NO Predicted change in Energy=-9.701154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116821 -0.041702 -0.056424 2 1 0 0.112491 -0.112497 1.024837 3 1 0 1.146655 -0.139783 -0.389797 4 6 0 -0.711706 -1.215702 -0.642281 5 1 0 -0.740677 -1.117622 -1.724342 6 1 0 -1.729686 -1.144908 -0.277779 7 6 0 -0.433345 1.292854 -0.496869 8 1 0 -0.383068 1.489925 -1.554604 9 6 0 -0.113062 -2.550259 -0.270394 10 1 0 0.867421 -2.747329 -0.670375 11 6 0 -0.979607 2.180741 0.306490 12 1 0 -1.378764 3.106862 -0.060972 13 1 0 -1.054574 2.015899 1.365796 14 6 0 -0.688388 -3.438146 0.512412 15 1 0 -0.208890 -4.364267 0.766254 16 1 0 -1.662123 -3.273303 0.936194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083586 0.000000 3 H 1.086884 1.752549 0.000000 4 C 1.551760 2.162324 2.162141 0.000000 5 H 2.162141 3.048961 2.509821 1.086884 0.000000 6 H 2.162324 2.481189 3.048961 1.083586 1.752549 7 C 1.509210 2.142088 2.135490 2.528139 2.722414 8 H 2.200071 3.076825 2.520471 2.874153 2.637422 9 C 2.528139 2.769690 2.722414 1.509210 2.135490 10 H 2.874153 3.222733 2.637422 2.200071 2.520471 11 C 2.504619 2.639629 3.223451 3.536632 3.880794 12 H 3.485721 3.710403 4.126327 4.412193 4.584781 13 H 2.761992 2.451196 3.546052 3.820102 4.412079 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 6 7 8 9 10 6 H 0.000000 7 C 2.769690 0.000000 8 H 3.222733 1.077111 0.000000 9 C 2.142088 3.863081 4.247962 0.000000 10 H 3.076825 4.247962 4.505542 1.077111 0.000000 11 C 3.458891 1.316104 2.072862 4.844178 5.352724 12 H 4.271732 2.091518 2.415954 5.800765 6.299863 13 H 3.625991 2.092425 3.042419 4.940988 5.525251 14 C 2.639629 4.844178 5.352724 1.316104 2.072862 15 H 3.710403 5.800765 6.299863 2.091518 2.415954 16 H 2.451196 4.940988 5.525251 2.092425 3.042419 11 12 13 14 15 11 C 0.000000 12 H 1.073338 0.000000 13 H 1.074674 1.825094 0.000000 14 C 5.630196 6.606248 5.532536 0.000000 15 H 6.606248 7.607277 6.463833 1.073338 0.000000 16 H 5.532536 6.463833 5.341286 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 0.431232 0.645003 -0.308930 2 1 0 1.055957 0.651175 0.576417 3 1 0 1.086758 0.627501 -1.175702 4 6 0 -0.431232 -0.645003 -0.308930 5 1 0 -1.086758 -0.627501 -1.175702 6 1 0 -1.055957 -0.651175 0.576417 7 6 0 -0.431232 1.882787 -0.350913 8 1 0 -1.020794 2.008222 -1.243578 9 6 0 0.431232 -1.882787 -0.350913 10 1 0 1.020794 -2.008222 -1.243578 11 6 0 -0.522890 2.766109 0.620411 12 1 0 -1.170889 3.618934 0.550834 13 1 0 0.043599 2.670287 1.528614 14 6 0 0.522890 -2.766109 0.620411 15 1 0 1.170889 -3.618934 0.550834 16 1 0 -0.043599 -2.670287 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 213.3652139852 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 11 cycles Convg = 0.2538D-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 0.000654881 0.000472143 0.000044900 2 1 0.000029641 0.000049958 0.000014276 3 1 0.000007534 -0.000030511 0.000081206 4 6 -0.000260626 -0.000472143 -0.000602461 5 1 -0.000079073 0.000030511 0.000019966 6 1 -0.000023340 -0.000049958 -0.000023187 7 6 -0.000774811 -0.000553245 -0.000032347 8 1 0.000285903 0.000084448 0.000106083 9 6 0.000288767 0.000553245 0.000719717 10 1 -0.000195317 -0.000084448 -0.000234191 11 6 -0.000382143 -0.000204197 -0.000052635 12 1 0.000286322 0.000206281 0.000092939 13 1 0.000201699 0.000118083 -0.000035907 14 6 0.000177005 0.000204197 0.000342743 15 1 -0.000183064 -0.000206281 -0.000238967 16 1 -0.000033379 -0.000118083 -0.000202133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774811 RMS 0.000292413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456067 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=-1.04846839D-05. Quartic linear search produced a step of -0.28898. Iteration 1 RMS(Cart)= 0.01176900 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00013179 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 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R2 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R3 2.93240 0.00036 -0.00209 0.00349 0.00140 2.93380 R4 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R5 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R6 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R7 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R8 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R9 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R10 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R11 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R12 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R13 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 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 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A2 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A3 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A4 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A5 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A6 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A7 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A8 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 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 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A12 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A13 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A14 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A15 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A16 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A17 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A18 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A19 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A20 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A21 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 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 3.09995 -0.00002 0.00289 0.00328 0.00618 3.10612 D2 1.05524 -0.00004 0.00429 0.00152 0.00580 1.06105 D3 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D4 -1.13853 -0.00001 0.00150 0.00505 0.00655 -1.13199 D5 3.09995 -0.00002 0.00289 0.00328 0.00618 3.10612 D6 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D7 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D8 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D9 3.08185 0.00010 0.00028 0.00755 0.00784 3.08968 D10 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D11 -0.12417 0.00016 0.01480 0.00246 0.01726 -0.10691 D12 0.97950 -0.00012 0.00810 -0.00224 0.00586 0.98536 D13 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D14 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D15 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D16 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D17 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D18 0.97950 -0.00012 0.00810 -0.00224 0.00586 0.98536 D19 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D20 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D21 -0.12417 0.00016 0.01480 0.00246 0.01726 -0.10691 D22 -3.11453 -0.00046 -0.00958 -0.00318 -0.01276 -3.12729 D23 0.02186 0.00005 -0.00371 -0.00005 -0.00376 0.01810 D24 -0.00328 -0.00016 -0.00053 0.00043 -0.00011 -0.00339 D25 3.13311 0.00034 0.00535 0.00356 0.00890 -3.14118 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 0.037530 0.001800 NO RMS Displacement 0.011762 0.001200 NO Predicted change in Energy=-1.655862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114743 -0.038668 -0.058618 2 1 0 0.113505 -0.107271 1.022770 3 1 0 1.144352 -0.130915 -0.394119 4 6 0 -0.708945 -1.218737 -0.641054 5 1 0 -0.735834 -1.126490 -1.723612 6 1 0 -1.728075 -1.150133 -0.279424 7 6 0 -0.444474 1.292114 -0.498715 8 1 0 -0.402928 1.486388 -1.557192 9 6 0 -0.107612 -2.549519 -0.260518 10 1 0 0.876482 -2.743793 -0.652513 11 6 0 -0.976886 2.185588 0.307915 12 1 0 -1.373153 3.113842 -0.057431 13 1 0 -1.035347 2.026677 1.369043 14 6 0 -0.690639 -3.442993 0.510322 15 1 0 -0.214099 -4.371247 0.762144 16 1 0 -1.671593 -3.284082 0.919149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083563 0.000000 3 H 1.086814 1.752364 0.000000 4 C 1.552500 2.163351 2.163109 0.000000 5 H 2.163109 3.050049 2.508748 1.086814 0.000000 6 H 2.163351 2.484892 3.050049 1.083563 1.752364 7 C 1.509102 2.141153 2.135490 2.528750 2.726703 8 H 2.199887 3.076144 2.522396 2.872396 2.639252 9 C 2.528750 2.767724 2.726703 1.509102 2.135490 10 H 2.872396 3.215580 2.639252 2.199887 2.522396 11 C 2.504659 2.637646 3.218491 3.544257 3.892951 12 H 3.485994 3.708444 4.120635 4.421881 4.600299 13 H 2.761625 2.448163 3.537659 3.831414 4.426814 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 3.831414 3.645468 4.426814 2.761625 3.537659 6 7 8 9 10 6 H 0.000000 7 C 2.767724 0.000000 8 H 3.215580 1.076960 0.000000 9 C 2.141153 3.863723 4.249367 0.000000 10 H 3.076144 4.249367 4.511071 1.076960 0.000000 11 C 3.469336 1.316210 2.072904 4.847679 5.353148 12 H 4.284476 2.091858 2.416449 5.806591 6.302925 13 H 3.645468 2.092184 3.042157 4.945476 5.522604 14 C 2.637646 4.847679 5.353148 1.316210 2.072904 15 H 3.708444 5.806591 6.302925 2.091858 2.416449 16 H 2.448163 4.945476 5.522604 2.092184 3.042157 11 12 13 14 15 11 C 0.000000 12 H 1.073387 0.000000 13 H 1.074553 1.825067 0.000000 14 C 5.639488 6.616665 5.547388 0.000000 15 H 6.616665 7.618508 6.478905 1.073387 0.000000 16 H 5.547388 6.478905 5.367623 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 0.431318 0.645390 -0.310373 2 1 0 1.058388 0.650759 0.573292 3 1 0 1.084652 0.630067 -1.178754 4 6 0 -0.431318 -0.645390 -0.310373 5 1 0 -1.084652 -0.630067 -1.178754 6 1 0 -1.058388 -0.650759 0.573292 7 6 0 -0.431318 1.883097 -0.346847 8 1 0 -1.027388 2.007963 -1.235076 9 6 0 0.431318 -1.883097 -0.346847 10 1 0 1.027388 -2.007963 -1.235076 11 6 0 -0.505884 2.773993 0.619152 12 1 0 -1.146084 3.632755 0.549633 13 1 0 0.073822 2.682796 1.519312 14 6 0 0.505884 -2.773993 0.619152 15 1 0 1.146084 -3.632755 0.549633 16 1 0 -0.073822 -2.682796 1.519312 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3851889 1.4229674 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 213.2948529443 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 9 cycles Convg = 0.9533D-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 -0.000183280 0.000176537 -0.000065261 2 1 0.000000316 -0.000075101 0.000033134 3 1 0.000010755 -0.000029147 -0.000038957 4 6 0.000122622 -0.000176537 0.000151045 5 1 0.000033144 0.000029147 -0.000023126 6 1 -0.000031344 0.000075101 0.000010747 7 6 0.000088354 0.000023940 0.000140137 8 1 -0.000039217 -0.000028828 -0.000052633 9 6 -0.000161574 -0.000023940 -0.000036589 10 1 0.000062695 0.000028828 0.000019430 11 6 0.000119059 -0.000085658 -0.000129987 12 1 -0.000028887 -0.000010026 0.000029133 13 1 -0.000051015 0.000023379 0.000025097 14 6 0.000082867 0.000085658 -0.000155579 15 1 -0.000017838 0.000010026 0.000036946 16 1 -0.000006657 -0.000023379 0.000056463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183280 RMS 0.000080459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111348 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 --- 0.04548 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=-8.37492851D-07. Quartic linear search produced a step of -0.08443. Iteration 1 RMS(Cart)= 0.00248768 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000292 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 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R2 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R3 2.93380 -0.00007 -0.00012 -0.00024 -0.00036 2.93344 R4 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R5 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R6 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R7 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R8 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R9 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R10 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R11 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R12 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R13 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 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 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A2 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A3 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A4 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A5 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A6 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A7 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A8 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 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 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A12 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A13 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A14 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A15 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A16 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A17 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A18 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A19 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A20 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A21 2.03076 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 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 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D2 1.06105 0.00005 -0.00049 -0.00011 -0.00060 1.06045 D3 -1.06623 0.00000 -0.00058 -0.00103 -0.00161 -1.06784 D4 -1.13199 -0.00001 -0.00055 -0.00092 -0.00147 -1.13346 D5 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D6 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D7 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D8 -1.06623 0.00000 -0.00058 -0.00103 -0.00161 -1.06784 D9 3.08968 -0.00006 -0.00066 -0.00196 -0.00262 3.08706 D10 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D11 -0.10691 0.00001 -0.00146 0.00298 0.00152 -0.10539 D12 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98751 D13 -2.17326 -0.00004 -0.00152 0.00278 0.00125 -2.17201 D14 -1.11703 0.00003 -0.00043 0.00334 0.00291 -1.11412 D15 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D16 -1.11703 0.00003 -0.00043 0.00334 0.00291 -1.11412 D17 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D18 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98751 D19 -2.17326 -0.00004 -0.00152 0.00278 0.00125 -2.17201 D20 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D21 -0.10691 0.00001 -0.00146 0.00298 0.00152 -0.10539 D22 -3.12729 0.00004 0.00108 -0.00049 0.00059 -3.12670 D23 0.01810 -0.00001 0.00032 -0.00038 -0.00007 0.01804 D24 -0.00339 0.00001 0.00001 -0.00035 -0.00034 -0.00372 D25 -3.14118 -0.00004 -0.00075 -0.00024 -0.00100 3.14101 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 0.007331 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-5.472338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113498 -0.038660 -0.057129 2 1 0 0.111944 -0.107103 1.024338 3 1 0 1.143198 -0.131738 -0.392342 4 6 0 -0.709934 -1.218745 -0.639383 5 1 0 -0.737126 -1.125667 -1.721932 6 1 0 -1.729033 -1.150302 -0.277429 7 6 0 -0.444523 1.291906 -0.498627 8 1 0 -0.404229 1.483980 -1.557629 9 6 0 -0.107678 -2.549311 -0.260443 10 1 0 0.877326 -2.741385 -0.651432 11 6 0 -0.975352 2.187294 0.306708 12 1 0 -1.371305 3.115162 -0.059949 13 1 0 -1.033520 2.030557 1.368210 14 6 0 -0.690013 -3.444699 0.508473 15 1 0 -0.212341 -4.372566 0.759562 16 1 0 -1.671417 -3.287961 0.917149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086882 1.752448 0.000000 4 C 1.552308 2.163146 2.162571 0.000000 5 H 2.162571 3.049654 2.508251 1.086882 0.000000 6 H 2.163146 2.484363 3.049654 1.083632 1.752448 7 C 1.508879 2.141566 2.135162 2.528562 2.725206 8 H 2.199539 3.076448 2.522492 2.870775 2.635920 9 C 2.528562 2.768263 2.725206 1.508879 2.135162 10 H 2.870775 3.214570 2.635920 2.199539 2.522492 11 C 2.504565 2.638458 3.217893 3.544945 3.892023 12 H 3.485863 3.709271 4.120142 4.422205 4.598804 13 H 2.762046 2.449474 3.537395 3.833158 4.427027 14 C 3.544945 3.471138 3.892023 2.504565 3.217893 15 H 4.422205 4.285959 4.598804 3.485863 4.120142 16 H 3.833158 3.648250 4.427027 2.762046 3.537395 6 7 8 9 10 6 H 0.000000 7 C 2.768263 0.000000 8 H 3.214570 1.077033 0.000000 9 C 2.141566 3.863308 4.247125 0.000000 10 H 3.076448 4.247125 4.507469 1.077033 0.000000 11 C 3.471138 1.316079 2.072820 4.848706 5.351852 12 H 4.285959 2.091799 2.416410 5.807168 6.301216 13 H 3.648250 2.092273 3.042250 4.948220 5.522836 14 C 2.638458 4.848706 5.351852 1.316079 2.072820 15 H 3.709271 5.807168 6.301216 2.091799 2.416410 16 H 2.449474 4.948220 5.522836 2.092273 3.042250 11 12 13 14 15 11 C 0.000000 12 H 1.073385 0.000000 13 H 1.074587 1.824857 0.000000 14 C 5.642825 6.619595 5.552978 0.000000 15 H 6.619595 7.621081 6.484194 1.073385 0.000000 16 H 5.552978 6.484194 5.375593 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 0.431193 0.645359 -0.308474 2 1 0 1.058033 0.650832 0.575437 3 1 0 1.084863 0.629208 -1.176672 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.084863 -0.629208 -1.176672 6 1 0 -1.058033 -0.650832 0.575437 7 6 0 -0.431193 1.882912 -0.346783 8 1 0 -1.028313 2.005466 -1.234717 9 6 0 0.431193 -1.882912 -0.346783 10 1 0 1.028313 -2.005466 -1.234717 11 6 0 -0.505399 2.775777 0.617246 12 1 0 -1.146010 3.634127 0.546475 13 1 0 0.074497 2.686764 1.517542 14 6 0 0.505399 -2.775777 0.617246 15 1 0 1.146010 -3.634127 0.546475 16 1 0 -0.074497 -2.686764 1.517542 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186790 1.4219785 1.3774940 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 213.2983383155 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 = 0.8020D-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 0.000036609 0.000054509 0.000008136 2 1 -0.000001253 0.000006357 -0.000008760 3 1 0.000003651 -0.000002094 0.000002839 4 6 -0.000019874 -0.000054509 -0.000031804 5 1 -0.000003893 0.000002094 -0.000002496 6 1 0.000008676 -0.000006357 -0.000001738 7 6 0.000011735 -0.000043278 -0.000000616 8 1 0.000002000 -0.000006978 -0.000001087 9 6 -0.000003331 0.000043278 -0.000011270 10 1 0.000000358 0.000006978 -0.000002248 11 6 -0.000003320 0.000041762 0.000022107 12 1 -0.000005906 -0.000001310 0.000001901 13 1 -0.000007300 -0.000001751 0.000001089 14 6 -0.000019736 -0.000041762 0.000010499 15 1 0.000000177 0.000001310 0.000006202 16 1 0.000001407 0.000001751 0.000007245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054509 RMS 0.000019288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064718 RMS 0.000012768 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 0.623861000.000001000.000001000.00000 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=-4.20121240D-08. Quartic linear search produced a step of -0.05619. Iteration 1 RMS(Cart)= 0.00040135 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 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R2 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R3 2.93344 0.00006 0.00002 0.00018 0.00020 2.93364 R4 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R5 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R6 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R7 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R8 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R9 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R10 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R11 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 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 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A2 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A3 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A4 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A5 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A6 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A7 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A8 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 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 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A12 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A13 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A14 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A15 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A16 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A17 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A18 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A19 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A20 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A21 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 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 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D2 1.06045 0.00000 0.00003 0.00038 0.00041 1.06086 D3 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D4 -1.13346 0.00000 0.00008 0.00031 0.00040 -1.13306 D5 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D6 0.97680 0.00000 0.00011 0.00039 0.00050 0.97730 D7 0.97680 0.00000 0.00011 0.00039 0.00050 0.97730 D8 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D9 3.08706 0.00001 0.00015 0.00047 0.00061 3.08767 D10 3.05412 0.00000 -0.00014 0.00003 -0.00010 3.05402 D11 -0.10539 0.00000 -0.00009 -0.00001 -0.00010 -0.10549 D12 0.98751 0.00000 -0.00012 0.00001 -0.00012 0.98739 D13 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D14 -1.11412 0.00000 -0.00016 -0.00002 -0.00018 -1.11431 D15 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D16 -1.11412 0.00000 -0.00016 -0.00002 -0.00018 -1.11431 D17 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D18 0.98751 0.00000 -0.00012 0.00001 -0.00012 0.98739 D19 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D20 3.05412 0.00000 -0.00014 0.00003 -0.00010 3.05402 D21 -0.10539 0.00000 -0.00009 -0.00001 -0.00010 -0.10549 D22 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D23 0.01804 -0.00001 0.00000 -0.00018 -0.00017 0.01787 D24 -0.00372 0.00000 0.00002 0.00012 0.00014 -0.00358 D25 3.14101 -0.00001 0.00006 -0.00022 -0.00017 3.14085 D26 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D27 0.01804 -0.00001 0.00000 -0.00018 -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 0.000995 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.284057D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -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) 107.683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9998 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3151 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7695 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6116 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3735 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7695 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.9998 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3735 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.683 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.6116 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.3151 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5391 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.7546 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6985 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5391 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.7546 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6985 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8618 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8076 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3304 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8076 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9085 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.7594 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -61.1826 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.9423 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9085 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 55.9666 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 55.9666 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -61.1826 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 176.8754 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.9884 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -6.0385 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 56.5799 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -124.4469 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8346 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 115.1386 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -63.8346 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 115.1386 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 56.5799 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -124.4469 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 174.9884 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -6.0385 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.1468 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 1.0335 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.2134 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.9668 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -179.1468 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 1.0335 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.2134 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.9668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113498 -0.038660 -0.057129 2 1 0 0.111944 -0.107103 1.024338 3 1 0 1.143198 -0.131738 -0.392342 4 6 0 -0.709934 -1.218745 -0.639383 5 1 0 -0.737126 -1.125667 -1.721932 6 1 0 -1.729033 -1.150302 -0.277429 7 6 0 -0.444523 1.291906 -0.498627 8 1 0 -0.404229 1.483980 -1.557629 9 6 0 -0.107678 -2.549311 -0.260443 10 1 0 0.877326 -2.741385 -0.651432 11 6 0 -0.975352 2.187294 0.306708 12 1 0 -1.371305 3.115162 -0.059949 13 1 0 -1.033520 2.030557 1.368210 14 6 0 -0.690013 -3.444699 0.508473 15 1 0 -0.212341 -4.372566 0.759562 16 1 0 -1.671417 -3.287961 0.917149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086882 1.752448 0.000000 4 C 1.552308 2.163146 2.162571 0.000000 5 H 2.162571 3.049654 2.508251 1.086882 0.000000 6 H 2.163146 2.484363 3.049654 1.083632 1.752448 7 C 1.508879 2.141566 2.135162 2.528562 2.725206 8 H 2.199539 3.076448 2.522492 2.870775 2.635920 9 C 2.528562 2.768263 2.725206 1.508879 2.135162 10 H 2.870775 3.214570 2.635920 2.199539 2.522492 11 C 2.504565 2.638458 3.217893 3.544945 3.892023 12 H 3.485863 3.709271 4.120142 4.422205 4.598804 13 H 2.762046 2.449474 3.537395 3.833158 4.427027 14 C 3.544945 3.471138 3.892023 2.504565 3.217893 15 H 4.422205 4.285959 4.598804 3.485863 4.120142 16 H 3.833158 3.648250 4.427027 2.762046 3.537395 6 7 8 9 10 6 H 0.000000 7 C 2.768263 0.000000 8 H 3.214570 1.077033 0.000000 9 C 2.141566 3.863308 4.247125 0.000000 10 H 3.076448 4.247125 4.507469 1.077033 0.000000 11 C 3.471138 1.316079 2.072820 4.848706 5.351852 12 H 4.285959 2.091799 2.416410 5.807168 6.301216 13 H 3.648250 2.092273 3.042250 4.948220 5.522836 14 C 2.638458 4.848706 5.351852 1.316079 2.072820 15 H 3.709271 5.807168 6.301216 2.091799 2.416410 16 H 2.449474 4.948220 5.522836 2.092273 3.042250 11 12 13 14 15 11 C 0.000000 12 H 1.073385 0.000000 13 H 1.074587 1.824857 0.000000 14 C 5.642825 6.619595 5.552978 0.000000 15 H 6.619595 7.621081 6.484194 1.073385 0.000000 16 H 5.552978 6.484194 5.375593 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 0.431193 0.645359 -0.308474 2 1 0 1.058033 0.650832 0.575437 3 1 0 1.084863 0.629208 -1.176672 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.084863 -0.629208 -1.176672 6 1 0 -1.058033 -0.650832 0.575437 7 6 0 -0.431193 1.882912 -0.346783 8 1 0 -1.028313 2.005466 -1.234717 9 6 0 0.431193 -1.882912 -0.346783 10 1 0 1.028313 -2.005466 -1.234717 11 6 0 -0.505399 2.775777 0.617246 12 1 0 -1.146010 3.634127 0.546475 13 1 0 0.074497 2.686764 1.517542 14 6 0 0.505399 -2.775777 0.617246 15 1 0 1.146010 -3.634127 0.546475 16 1 0 -0.074497 -2.686764 1.517542 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186790 1.4219785 1.3774940 ********************************************************************** 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 5.464922 0.389221 0.385504 0.233623 -0.050106 -0.042670 2 H 0.389221 0.488030 -0.022513 -0.042670 0.003075 -0.001123 3 H 0.385504 -0.022513 0.512186 -0.050106 -0.000964 0.003075 4 C 0.233623 -0.042670 -0.050106 5.464922 0.385504 0.389221 5 H -0.050106 0.003075 -0.000964 0.385504 0.512186 -0.022513 6 H -0.042670 -0.001123 0.003075 0.389221 -0.022513 0.488030 7 C 0.272597 -0.047365 -0.048112 -0.081861 0.000337 0.000413 8 H -0.040287 0.002133 -0.000487 -0.000070 0.001577 0.000191 9 C -0.081861 0.000413 0.000337 0.272597 -0.048112 -0.047365 10 H -0.000070 0.000191 0.001577 -0.040287 -0.000487 0.002133 11 C -0.079776 0.001737 0.000965 0.000822 0.000193 0.000842 12 H 0.002631 0.000057 -0.000062 -0.000068 0.000000 -0.000009 13 H -0.001870 0.002200 0.000058 0.000055 0.000004 0.000054 14 C 0.000822 0.000842 0.000193 -0.079776 0.000965 0.001737 15 H -0.000068 -0.000009 0.000000 0.002631 -0.000062 0.000057 16 H 0.000055 0.000054 0.000004 -0.001870 0.000058 0.002200 7 8 9 10 11 12 1 C 0.272597 -0.040287 -0.081861 -0.000070 -0.079776 0.002631 2 H -0.047365 0.002133 0.000413 0.000191 0.001737 0.000057 3 H -0.048112 -0.000487 0.000337 0.001577 0.000965 -0.000062 4 C -0.081861 -0.000070 0.272597 -0.040287 0.000822 -0.000068 5 H 0.000337 0.001577 -0.048112 -0.000487 0.000193 0.000000 6 H 0.000413 0.000191 -0.047365 0.002133 0.000842 -0.000009 7 C 5.269493 0.397888 0.004571 -0.000063 0.545274 -0.051330 8 H 0.397888 0.460062 -0.000063 0.000002 -0.040752 -0.002133 9 C 0.004571 -0.000063 5.269493 0.397888 -0.000035 0.000001 10 H -0.000063 0.000002 0.397888 0.460062 0.000000 0.000000 11 C 0.545274 -0.040752 -0.000035 0.000000 5.194373 0.396084 12 H -0.051330 -0.002133 0.000001 0.000000 0.396084 0.466466 13 H -0.054735 0.002314 -0.000002 0.000000 0.399774 -0.021613 14 C -0.000035 0.000000 0.545274 -0.040752 0.000000 0.000000 15 H 0.000001 0.000000 -0.051330 -0.002133 0.000000 0.000000 16 H -0.000002 0.000000 -0.054735 0.002314 0.000000 0.000000 13 14 15 16 1 C -0.001870 0.000822 -0.000068 0.000055 2 H 0.002200 0.000842 -0.000009 0.000054 3 H 0.000058 0.000193 0.000000 0.000004 4 C 0.000055 -0.079776 0.002631 -0.001870 5 H 0.000004 0.000965 -0.000062 0.000058 6 H 0.000054 0.001737 0.000057 0.002200 7 C -0.054735 -0.000035 0.000001 -0.000002 8 H 0.002314 0.000000 0.000000 0.000000 9 C -0.000002 0.545274 -0.051330 -0.054735 10 H 0.000000 -0.040752 -0.002133 0.002314 11 C 0.399774 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468199 0.000000 0.000000 0.000000 14 C 0.000000 5.194373 0.396084 0.399774 15 H 0.000000 0.396084 0.466466 -0.021613 16 H 0.000000 0.399774 -0.021613 0.468199 Mulliken atomic charges: 1 1 C -0.452667 2 H 0.225727 3 H 0.218346 4 C -0.452667 5 H 0.218346 6 H 0.225727 7 C -0.207070 8 H 0.219624 9 C -0.207070 10 H 0.219624 11 C -0.419501 12 H 0.209976 13 H 0.205564 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 -0.008593 2 H 0.000000 3 H 0.000000 4 C -0.008593 5 H 0.000000 6 H 0.000000 7 C 0.012555 8 H 0.000000 9 C 0.012555 10 H 0.000000 11 C -0.003961 12 H 0.000000 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= -40.0013 YY= -39.8964 ZZ= -37.1308 XY= -2.0152 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9918 YY= -0.8869 ZZ= 1.8787 XY= -2.0152 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= -2.3107 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3913 XYZ= 3.7342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9265 YYYY= -989.6496 ZZZZ= -120.6124 XXXY= 82.5099 XXXZ= 0.0000 YYYX= 33.8624 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0418 XXZZ= -39.1442 YYZZ= -179.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.4255 N-N= 2.132983383155D+02 E-N=-9.647776116347D+02 KE= 2.312831828880D+02 Symmetry A KE= 1.169401348609D+02 Symmetry B KE= 1.143430480271D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.08363166 B2=1.08688243 B3=1.55230846 B4=1.08688243 B5=1.08363166 B6=1.50887877 B7=1.07703261 B8=1.50887877 B9=1.07703261 B10=1.31607921 B11=1.07338454 B12=1.07458664 B13=1.31607921 B14=1.07338454 B15=1.07458664 A1=107.68301246 A2=108.76952732 A3=108.76952732 A4=108.99976454 A5=111.37353484 A6=115.53910486 A7=111.37353484 A8=115.53910486 A9=124.75457502 A10=121.86177707 A11=121.80759032 A12=124.75457502 A13=121.86177707 A14=121.80759032 D1=-117.98536821 D2=-64.94228445 D3=177.90853628 D4=-61.18262609 D5=-63.83455764 D6=176.87539081 D7=-63.83455764 D8=115.13857647 D9=-179.14676992 D10=1.03346112 D11=115.13857647 D12=-179.14676992 D13=1.03346112 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti opt 1||0,1|C,0.113498266,-0.0386600506,-0.057 1286484|H,0.1119442196,-0.1071026097,1.0243383047|H,1.1431983431,-0.13 17377667,-0.3923415869|C,-0.7099343111,-1.2187446841,-0.6393834075|H,- 0.7371258808,-1.1256669679,-1.7219315965|H,-1.7290331172,-1.1503021249 ,-0.2774292542|C,-0.4445225978,1.2919062551,-0.4986274201|H,-0.4042287 532,1.483979845,-1.5576285505|C,-0.1076783228,-2.5493109897,-0.2604425 489|H,0.8773262365,-2.7413845797,-0.6514323268|C,-0.975351791,2.187294 1784,0.3067081102|H,-1.3713049507,3.1151616878,-0.0599488722|H,-1.0335 202203,2.0305566506,1.3682099845|C,-0.6900128778,-3.444698913,0.508473 1907|H,-0.2123409731,-4.3725664224,0.7595624156|H,-1.6714169661,-3.287 9613853,0.9171488699||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69260 24|RMSD=8.020e-009|RMSF=1.929e-005|Thermal=0.|Dipole=0.0459358,0.,-0.0 64963|PG=C02 [X(C6H10)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 21:06:00 2011.