Entering Link 1 = C:\G03W\l1.exe PID= 6012. 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 17-Feb-2009 ****************************************** %chk=1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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; 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 3 B5 1 A4 2 D3 0 H 6 B6 3 A5 1 D4 0 H 6 B7 3 A6 1 D5 0 C 6 B8 3 A7 1 D6 0 H 9 B9 6 A8 3 D7 0 C 9 B10 6 A9 3 D8 0 H 11 B11 9 A10 6 D9 0 H 11 B12 9 A11 6 D10 0 C 1 B13 3 A12 6 D11 0 H 14 B14 1 A13 3 D12 0 H 14 B15 1 A14 3 D13 0 Variables: B1 1.07693 B2 1.50887 B3 1.08554 B4 1.08475 B5 1.55292 B6 1.08475 B7 1.08554 B8 1.50887 B9 1.07693 B10 1.31613 B11 1.07466 B12 1.07338 B13 1.31613 B14 1.07338 B15 1.07466 A1 115.50402 A2 109.97472 A3 109.96536 A4 111.3447 A5 109.39573 A6 108.35596 A7 111.3447 A8 115.50402 A9 124.80848 A10 121.82477 A11 121.87271 A12 124.80848 A13 121.87271 A14 121.82477 D1 -55.81913 D2 -174.28026 D3 64.29943 D4 -58.24834 D5 58.92985 D6 -180. D7 -64.29943 D8 114.66199 D9 1.09299 D10 -179.11939 D11 -114.66199 D12 179.11939 D13 -1.09299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,14) 1.3161 estimate D2E/DX2 ! ! R4 R(3,4) 1.0855 estimate D2E/DX2 ! ! R5 R(3,5) 1.0848 estimate D2E/DX2 ! ! R6 R(3,6) 1.5529 estimate D2E/DX2 ! ! R7 R(6,7) 1.0848 estimate D2E/DX2 ! ! R8 R(6,8) 1.0855 estimate D2E/DX2 ! ! R9 R(6,9) 1.5089 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.504 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.6795 estimate D2E/DX2 ! ! A3 A(3,1,14) 124.8085 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.9747 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.9654 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.3447 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.7181 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.356 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.3957 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.3957 estimate D2E/DX2 ! ! A11 A(3,6,8) 108.356 estimate D2E/DX2 ! ! A12 A(3,6,9) 111.3447 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.7181 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.9654 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.9747 estimate D2E/DX2 ! ! A16 A(6,9,10) 115.504 estimate D2E/DX2 ! ! A17 A(6,9,11) 124.8085 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6795 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8248 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8727 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3022 estimate D2E/DX2 ! ! A22 A(1,14,15) 121.8727 estimate D2E/DX2 ! ! A23 A(1,14,16) 121.8248 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3022 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -55.8191 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -174.2803 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 64.2994 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 125.2195 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 6.7583 estimate D2E/DX2 ! ! D6 D(14,1,3,6) -114.662 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 0.1983 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 179.9859 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 179.1194 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -1.093 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -58.2483 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 58.9299 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 62.8218 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -58.9299 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -62.8218 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 58.2483 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -64.2994 estimate D2E/DX2 ! ! D21 D(3,6,9,11) 114.662 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 174.2803 estimate D2E/DX2 ! ! D23 D(7,6,9,11) -6.7583 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 55.8191 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -125.2195 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 1.093 estimate D2E/DX2 ! ! D27 D(6,9,11,13) -179.1194 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.9859 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.1983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.076932 3 6 0 1.361838 0.000000 -0.649680 4 1 0 1.943322 0.844007 -0.292026 5 1 0 1.259326 0.101612 -1.724788 6 6 0 2.142071 -1.303317 -0.326917 7 1 0 2.244583 -1.404929 0.748190 8 1 0 1.560587 -2.147324 -0.684571 9 6 0 3.503909 -1.303317 -0.976598 10 1 0 3.503909 -1.303317 -2.053530 11 6 0 4.647207 -1.283730 -0.324919 12 1 0 4.687433 -1.283265 0.748990 13 1 0 5.590890 -1.270718 -0.836228 14 6 0 -1.143298 -0.019587 -0.651679 15 1 0 -2.086981 -0.032599 -0.140370 16 1 0 -1.183524 -0.020052 -1.725588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076932 0.000000 3 C 1.508869 2.199044 0.000000 4 H 2.138721 2.522478 1.085536 0.000000 5 H 2.138017 3.073412 1.084753 1.752657 0.000000 6 C 2.528632 2.873656 1.552925 2.156785 2.169586 7 H 2.751684 2.668342 2.169586 2.496101 3.058760 8 H 2.741363 3.185801 2.156785 3.041158 2.496101 9 C 3.863904 4.265325 2.528632 2.741363 2.751684 10 H 4.265325 4.876044 2.873656 3.185801 2.668342 11 C 4.832191 5.020924 3.542186 3.440834 3.918742 12 H 4.917295 4.870970 3.829182 3.624796 4.448526 13 H 5.794140 6.044250 4.419775 4.251232 4.629825 14 C 1.316130 2.072585 2.505213 3.225270 2.634170 15 H 2.091951 2.416274 3.486375 4.127322 3.704884 16 H 2.092555 3.042245 2.763485 3.546670 2.445878 6 7 8 9 10 6 C 0.000000 7 H 1.084753 0.000000 8 H 1.085536 1.752657 0.000000 9 C 1.508869 2.138017 2.138721 0.000000 10 H 2.199044 3.073412 2.522478 1.076932 0.000000 11 C 2.505213 2.634170 3.225270 1.316130 2.072585 12 H 2.763485 2.445878 3.546670 2.092555 3.042245 13 H 3.486375 3.704884 4.127322 2.091951 2.416274 14 C 3.542186 3.918742 3.440834 4.832191 5.020924 15 H 4.419775 4.629825 4.251232 5.794140 6.044250 16 H 3.829182 4.448526 3.624796 4.917295 4.870970 11 12 13 14 15 11 C 0.000000 12 H 1.074663 0.000000 13 H 1.073380 1.824639 0.000000 14 C 5.935889 6.128310 6.851910 0.000000 15 H 6.851910 6.946065 7.808128 1.073380 0.000000 16 H 6.128310 6.495182 6.946065 1.074663 1.824639 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751954 0.651659 0.488299 2 1 0 -1.751954 0.651659 1.565231 3 6 0 -0.390117 0.651659 -0.161382 4 1 0 0.191368 1.495666 0.196273 5 1 0 -0.492629 0.753270 -1.236489 6 6 0 0.390117 -0.651659 0.161382 7 1 0 0.492629 -0.753270 1.236489 8 1 0 -0.191368 -1.495666 -0.196273 9 6 0 1.751954 -0.651659 -0.488299 10 1 0 1.751954 -0.651659 -1.565231 11 6 0 2.895252 -0.632071 0.163380 12 1 0 2.935479 -0.631606 1.237289 13 1 0 3.838936 -0.619060 -0.347929 14 6 0 -2.895252 0.632071 -0.163380 15 1 0 -3.838936 0.619060 0.347929 16 1 0 -2.935479 0.631606 -1.237289 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9040137 1.3639117 1.3466951 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0963831494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609545191 A.U. after 13 cycles Convg = 0.3114D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38039 -0.35148 -0.34129 Alpha occ. eigenvalues -- -0.32615 -0.26175 -0.24778 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19685 0.20901 0.24095 0.29673 0.31581 Alpha virt. eigenvalues -- 0.37759 0.38183 0.48663 0.50990 0.53038 Alpha virt. eigenvalues -- 0.53214 0.54913 0.58118 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65292 0.67155 0.68471 0.69642 0.70103 Alpha virt. eigenvalues -- 0.75214 0.76895 0.79558 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90954 0.91333 0.94483 Alpha virt. eigenvalues -- 0.94559 0.96768 0.97903 1.00199 1.11372 Alpha virt. eigenvalues -- 1.18439 1.19746 1.31232 1.32492 1.34804 Alpha virt. eigenvalues -- 1.37439 1.47135 1.49152 1.60038 1.61919 Alpha virt. eigenvalues -- 1.68264 1.71874 1.75977 1.84557 1.91071 Alpha virt. eigenvalues -- 1.92661 1.95289 2.00596 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10831 2.14551 2.21394 2.25220 2.26403 Alpha virt. eigenvalues -- 2.37022 2.38059 2.43407 2.47892 2.51594 Alpha virt. eigenvalues -- 2.61160 2.64067 2.79177 2.80638 2.87311 Alpha virt. eigenvalues -- 2.94873 4.11924 4.14382 4.19009 4.33371 Alpha virt. eigenvalues -- 4.40025 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758361 0.368938 0.389207 -0.031331 -0.037344 -0.043189 2 H 0.368938 0.610595 -0.057392 -0.002377 0.005551 -0.001888 3 C 0.389207 -0.057392 5.051626 0.364689 0.369321 0.355104 4 H -0.031331 -0.002377 0.364689 0.592082 -0.035773 -0.043102 5 H -0.037344 0.005551 0.369321 -0.035773 0.594876 -0.038308 6 C -0.043189 -0.001888 0.355104 -0.043102 -0.038308 5.051626 7 H -0.002160 0.003954 -0.038308 -0.004713 0.005538 0.369321 8 H 0.000368 -0.000183 -0.043102 0.006378 -0.004713 0.364689 9 C 0.004245 0.000007 -0.043189 0.000368 -0.002160 0.389207 10 H 0.000007 0.000006 -0.001888 -0.000183 0.003954 -0.057392 11 C -0.000024 0.000001 -0.002430 0.002029 0.000078 -0.032575 12 H -0.000013 0.000000 0.000234 0.000100 0.000025 -0.013612 13 H 0.000002 0.000000 -0.000113 -0.000066 0.000005 0.005339 14 C 0.696095 -0.049099 -0.032575 0.001487 -0.007221 -0.002430 15 H -0.024937 -0.008985 0.005339 -0.000224 0.000047 -0.000113 16 H -0.035488 0.006651 -0.013612 0.000174 0.007241 0.000234 7 8 9 10 11 12 1 C -0.002160 0.000368 0.004245 0.000007 -0.000024 -0.000013 2 H 0.003954 -0.000183 0.000007 0.000006 0.000001 0.000000 3 C -0.038308 -0.043102 -0.043189 -0.001888 -0.002430 0.000234 4 H -0.004713 0.006378 0.000368 -0.000183 0.002029 0.000100 5 H 0.005538 -0.004713 -0.002160 0.003954 0.000078 0.000025 6 C 0.369321 0.364689 0.389207 -0.057392 -0.032575 -0.013612 7 H 0.594876 -0.035773 -0.037344 0.005551 -0.007221 0.007241 8 H -0.035773 0.592082 -0.031331 -0.002377 0.001487 0.000174 9 C -0.037344 -0.031331 4.758361 0.368938 0.696095 -0.035488 10 H 0.005551 -0.002377 0.368938 0.610595 -0.049099 0.006651 11 C -0.007221 0.001487 0.696095 -0.049099 4.993772 0.370515 12 H 0.007241 0.000174 -0.035488 0.006651 0.370515 0.575956 13 H 0.000047 -0.000224 -0.024937 -0.008985 0.366700 -0.045755 14 C 0.000078 0.002029 -0.000024 0.000001 -0.000002 0.000000 15 H 0.000005 -0.000066 0.000002 0.000000 0.000000 0.000000 16 H 0.000025 0.000100 -0.000013 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000002 0.696095 -0.024937 -0.035488 2 H 0.000000 -0.049099 -0.008985 0.006651 3 C -0.000113 -0.032575 0.005339 -0.013612 4 H -0.000066 0.001487 -0.000224 0.000174 5 H 0.000005 -0.007221 0.000047 0.007241 6 C 0.005339 -0.002430 -0.000113 0.000234 7 H 0.000047 0.000078 0.000005 0.000025 8 H -0.000224 0.002029 -0.000066 0.000100 9 C -0.024937 -0.000024 0.000002 -0.000013 10 H -0.008985 0.000001 0.000000 0.000000 11 C 0.366700 -0.000002 0.000000 0.000000 12 H -0.045755 0.000000 0.000000 0.000000 13 H 0.570552 0.000000 0.000000 0.000000 14 C 0.000000 4.993772 0.366700 0.370515 15 H 0.000000 0.366700 0.570552 -0.045755 16 H 0.000000 0.370515 -0.045755 0.575956 Mulliken atomic charges: 1 1 C -0.042736 2 H 0.124222 3 C -0.302910 4 H 0.150463 5 H 0.138883 6 C -0.302910 7 H 0.138883 8 H 0.150463 9 C -0.042736 10 H 0.124222 11 C -0.339326 12 H 0.133970 13 H 0.137433 14 C -0.339326 15 H 0.137433 16 H 0.133970 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081486 2 H 0.000000 3 C -0.013564 4 H 0.000000 5 H 0.000000 6 C -0.013564 7 H 0.000000 8 H 0.000000 9 C 0.081486 10 H 0.000000 11 C -0.067922 12 H 0.000000 13 H 0.000000 14 C -0.067922 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.1630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9551 YY= -40.8115 ZZ= -35.6258 XY= 0.5660 XZ= -0.0016 YZ= 0.2649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1757 YY= -2.6807 ZZ= 2.5050 XY= 0.5660 XZ= -0.0016 YZ= 0.2649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.3763 YYYY= -161.6740 ZZZZ= -99.1617 XXXY= 118.9356 XXXZ= 1.5719 YYYX= 139.3867 YYYZ= -1.6486 ZZZX= 9.0186 ZZZY= -2.2197 XXYY= -211.7561 XXZZ= -171.9941 YYZZ= -43.5927 XXYZ= -0.2344 YYXZ= 3.5575 ZZXY= 37.9266 N-N= 2.130963831494D+02 E-N=-9.683934909691D+02 KE= 2.325013770732D+02 Symmetry AG KE= 1.178147022756D+02 Symmetry AU KE= 1.146866747976D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020162968 0.001961368 -0.001937430 2 1 -0.000277447 -0.000210250 0.010249211 3 6 -0.006533125 -0.011245370 0.008524444 4 1 0.004801715 0.006731293 0.002041257 5 1 -0.000731005 0.001640431 -0.008107799 6 6 0.006533125 0.011245370 -0.008524444 7 1 0.000731005 -0.001640431 0.008107799 8 1 -0.004801715 -0.006731293 -0.002041257 9 6 -0.020162968 -0.001961368 0.001937430 10 1 0.000277447 0.000210250 -0.010249211 11 6 0.010866630 0.000120624 0.004549609 12 1 0.000313100 -0.000081214 0.010009981 13 1 0.008936605 0.000202858 -0.004601541 14 6 -0.010866630 -0.000120624 -0.004549609 15 1 -0.008936605 -0.000202858 0.004601541 16 1 -0.000313100 0.000081214 -0.010009981 ------------------------------------------------------------------- Cartesian Forces: Max 0.020162968 RMS 0.007196048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022408550 RMS 0.005334819 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 --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27404 0.31464 0.31464 Eigenvalues --- 0.35334 0.35334 0.35426 0.35426 0.36368 Eigenvalues --- 0.36368 0.36647 0.36647 0.36806 0.36806 Eigenvalues --- 0.62905 0.629051000.000001000.000001000.00000 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=-4.27009819D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02369084 RMS(Int)= 0.00008804 Iteration 2 RMS(Cart)= 0.00009124 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R2 2.85135 -0.00049 0.00000 -0.00155 -0.00155 2.84980 R3 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R4 2.05137 0.00848 0.00000 0.02371 0.02371 2.07507 R5 2.04989 0.00826 0.00000 0.02303 0.02303 2.07292 R6 2.93460 0.00003 0.00000 0.00010 0.00010 2.93470 R7 2.04989 0.00826 0.00000 0.02303 0.02303 2.07292 R8 2.05137 0.00848 0.00000 0.02371 0.02371 2.07507 R9 2.85135 -0.00049 0.00000 -0.00155 -0.00155 2.84980 R10 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R11 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R12 2.03082 0.01001 0.00000 0.02701 0.02701 2.05783 R13 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03082 0.01001 0.00000 0.02701 0.02701 2.05783 A1 2.01593 -0.00053 0.00000 -0.00192 -0.00192 2.01400 A2 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A3 2.17832 0.00163 0.00000 0.00724 0.00723 2.18555 A4 1.91942 -0.00055 0.00000 -0.00084 -0.00085 1.91857 A5 1.91926 -0.00118 0.00000 -0.00397 -0.00404 1.91522 A6 1.94333 0.00300 0.00000 0.01613 0.01610 1.95943 A7 1.88003 -0.00008 0.00000 -0.00972 -0.00973 1.87030 A8 1.89117 -0.00107 0.00000 -0.00518 -0.00519 1.88598 A9 1.90932 -0.00021 0.00000 0.00272 0.00269 1.91201 A10 1.90932 -0.00021 0.00000 0.00272 0.00269 1.91201 A11 1.89117 -0.00107 0.00000 -0.00518 -0.00519 1.88598 A12 1.94333 0.00300 0.00000 0.01613 0.01610 1.95943 A13 1.88003 -0.00008 0.00000 -0.00972 -0.00973 1.87030 A14 1.91926 -0.00118 0.00000 -0.00397 -0.00404 1.91522 A15 1.91942 -0.00055 0.00000 -0.00084 -0.00085 1.91857 A16 2.01593 -0.00053 0.00000 -0.00192 -0.00192 2.01400 A17 2.17832 0.00163 0.00000 0.00724 0.00723 2.18555 A18 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A19 2.12624 -0.00023 0.00000 -0.00138 -0.00138 2.12486 A20 2.12708 0.00033 0.00000 0.00199 0.00199 2.12907 A21 2.02986 -0.00010 0.00000 -0.00061 -0.00061 2.02924 A22 2.12708 0.00033 0.00000 0.00199 0.00199 2.12907 A23 2.12624 -0.00023 0.00000 -0.00138 -0.00138 2.12486 A24 2.02986 -0.00010 0.00000 -0.00061 -0.00061 2.02924 D1 -0.97423 -0.00061 0.00000 -0.01862 -0.01862 -0.99285 D2 -3.04176 0.00054 0.00000 -0.00376 -0.00377 -3.04554 D3 1.12224 -0.00038 0.00000 -0.01522 -0.01521 1.10703 D4 2.18549 -0.00055 0.00000 -0.01540 -0.01540 2.17009 D5 0.11795 0.00061 0.00000 -0.00055 -0.00056 0.11740 D6 -2.00123 -0.00031 0.00000 -0.01201 -0.01200 -2.01322 D7 0.00346 -0.00004 0.00000 -0.00033 -0.00034 0.00313 D8 3.14135 -0.00004 0.00000 -0.00032 -0.00033 3.14102 D9 3.12622 -0.00010 0.00000 -0.00363 -0.00363 3.12259 D10 -0.01908 -0.00010 0.00000 -0.00362 -0.00362 -0.02270 D11 -1.01663 0.00035 0.00000 0.00744 0.00748 -1.00915 D12 1.02852 -0.00048 0.00000 -0.00561 -0.00558 1.02294 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09645 0.00082 0.00000 0.01304 0.01306 1.10951 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02852 0.00048 0.00000 0.00561 0.00558 -1.02294 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09645 -0.00082 0.00000 -0.01304 -0.01306 -1.10951 D19 1.01663 -0.00035 0.00000 -0.00744 -0.00748 1.00915 D20 -1.12224 0.00038 0.00000 0.01522 0.01521 -1.10703 D21 2.00123 0.00031 0.00000 0.01201 0.01200 2.01322 D22 3.04176 -0.00054 0.00000 0.00376 0.00377 3.04554 D23 -0.11795 -0.00061 0.00000 0.00055 0.00056 -0.11740 D24 0.97423 0.00061 0.00000 0.01862 0.01862 0.99285 D25 -2.18549 0.00055 0.00000 0.01540 0.01540 -2.17009 D26 0.01908 0.00010 0.00000 0.00362 0.00362 0.02270 D27 -3.12622 0.00010 0.00000 0.00363 0.00363 -3.12259 D28 -3.14135 0.00004 0.00000 0.00032 0.00033 -3.14102 D29 -0.00346 0.00004 0.00000 0.00033 0.00034 -0.00313 Item Value Threshold Converged? Maximum Force 0.022409 0.000450 NO RMS Force 0.005335 0.000300 NO Maximum Displacement 0.075595 0.001800 NO RMS Displacement 0.023656 0.001200 NO Predicted change in Energy=-2.162243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009235 0.001166 -0.001879 2 1 0 -0.008842 -0.004318 1.089781 3 6 0 1.352841 -0.005298 -0.649117 4 1 0 1.939052 0.853454 -0.296010 5 1 0 1.247018 0.099943 -1.735857 6 6 0 2.151067 -1.298019 -0.327481 7 1 0 2.256891 -1.403260 0.759260 8 1 0 1.564857 -2.156771 -0.680588 9 6 0 3.513144 -1.304484 -0.974718 10 1 0 3.512751 -1.298999 -2.066379 11 6 0 4.676544 -1.292794 -0.320350 12 1 0 4.722035 -1.298208 0.767641 13 1 0 5.630893 -1.280766 -0.841974 14 6 0 -1.172635 -0.010523 -0.656248 15 1 0 -2.126984 -0.022551 -0.134623 16 1 0 -1.218126 -0.005109 -1.744239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091675 0.000000 3 C 1.508049 2.208608 0.000000 4 H 2.146796 2.539780 1.098082 0.000000 5 H 2.143504 3.093912 1.096941 1.766310 0.000000 6 C 2.541812 2.889205 1.552978 2.162123 2.180625 7 H 2.772557 2.683250 2.180625 2.511448 3.083029 8 H 2.755922 3.200592 2.162123 3.057676 2.511448 9 C 3.880502 4.284504 2.541812 2.755922 2.772557 10 H 4.284504 4.902975 2.889205 3.200592 2.683250 11 C 4.871579 5.059791 3.579488 3.478625 3.962956 12 H 4.966433 4.915193 3.876891 3.675051 4.505338 13 H 5.844669 6.096525 4.468304 4.299147 4.682280 14 C 1.334854 2.098350 2.525492 3.249435 2.651883 15 H 2.122038 2.446636 3.517697 4.162462 3.736690 16 H 2.120678 3.081240 2.794489 3.578027 2.467396 6 7 8 9 10 6 C 0.000000 7 H 1.096941 0.000000 8 H 1.098082 1.766310 0.000000 9 C 1.508049 2.143504 2.146796 0.000000 10 H 2.208608 3.093912 2.539780 1.091675 0.000000 11 C 2.525492 2.651883 3.249435 1.334854 2.098350 12 H 2.794489 2.467396 3.578027 2.120678 3.081240 13 H 3.517697 3.736690 4.162462 2.122038 2.446636 14 C 3.579488 3.962956 3.478625 4.871579 5.059791 15 H 4.468304 4.682280 4.299147 5.844669 6.096525 16 H 3.876891 4.505338 3.675051 4.966433 4.915193 11 12 13 14 15 11 C 0.000000 12 H 1.088955 0.000000 13 H 1.087667 1.848564 0.000000 14 C 5.997495 6.199414 6.923583 0.000000 15 H 6.923583 7.024988 7.891015 1.087667 0.000000 16 H 6.199414 6.577778 7.024988 1.088955 1.848564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761190 0.652825 0.486420 2 1 0 -1.760796 0.647341 1.578080 3 6 0 -0.399113 0.646360 -0.160818 4 1 0 0.187098 1.505113 0.192289 5 1 0 -0.504936 0.751601 -1.247558 6 6 0 0.399113 -0.646360 0.160818 7 1 0 0.504936 -0.751601 1.247558 8 1 0 -0.187098 -1.505113 -0.192289 9 6 0 1.761190 -0.652825 -0.486420 10 1 0 1.760796 -0.647341 -1.578080 11 6 0 2.924590 -0.641135 0.167949 12 1 0 2.970081 -0.646549 1.255940 13 1 0 3.878939 -0.629107 -0.353676 14 6 0 -2.924590 0.641135 -0.167949 15 1 0 -3.878939 0.629107 0.353676 16 1 0 -2.970081 0.646549 -1.255940 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8662122 1.3407775 1.3226779 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4176606484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611610705 A.U. after 11 cycles Convg = 0.4183D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000953561 0.000082276 -0.001822995 2 1 -0.000736711 -0.000186172 0.000011450 3 6 -0.001725368 -0.002612401 0.001767378 4 1 0.000152453 0.000767070 -0.000281078 5 1 0.000275768 0.000313165 -0.000439387 6 6 0.001725368 0.002612401 -0.001767378 7 1 -0.000275768 -0.000313165 0.000439387 8 1 -0.000152453 -0.000767070 0.000281078 9 6 -0.000953561 -0.000082276 0.001822995 10 1 0.000736711 0.000186172 -0.000011450 11 6 -0.000615928 -0.000093978 -0.000949241 12 1 -0.000350801 0.000049212 -0.000281784 13 1 -0.000598059 -0.000169681 -0.000024131 14 6 0.000615928 0.000093978 0.000949241 15 1 0.000598059 0.000169681 0.000024131 16 1 0.000350801 -0.000049212 0.000281784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612401 RMS 0.000928284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001981006 RMS 0.000582344 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= 9.55D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04091 0.05360 0.05418 0.09240 0.09251 Eigenvalues --- 0.12786 0.12804 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21837 0.21955 Eigenvalues --- 0.22001 0.22003 0.27304 0.30870 0.31464 Eigenvalues --- 0.34858 0.35334 0.35396 0.35426 0.36368 Eigenvalues --- 0.36371 0.36647 0.36698 0.36806 0.37727 Eigenvalues --- 0.62905 0.671191000.000001000.000001000.00000 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=-9.88075294D-05. Quartic linear search produced a step of -0.01836. Iteration 1 RMS(Cart)= 0.00884247 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00004683 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00001 -0.00051 0.00111 0.00060 2.06356 R2 2.84980 -0.00184 0.00003 -0.00581 -0.00578 2.84402 R3 2.52251 -0.00198 -0.00065 -0.00172 -0.00237 2.52014 R4 2.07507 0.00059 -0.00044 0.00255 0.00212 2.07719 R5 2.07292 0.00044 -0.00042 0.00210 0.00168 2.07460 R6 2.93470 -0.00154 0.00000 -0.00552 -0.00553 2.92918 R7 2.07292 0.00044 -0.00042 0.00210 0.00168 2.07460 R8 2.07507 0.00059 -0.00044 0.00255 0.00212 2.07719 R9 2.84980 -0.00184 0.00003 -0.00581 -0.00578 2.84402 R10 2.06297 0.00001 -0.00051 0.00111 0.00060 2.06356 R11 2.52251 -0.00198 -0.00065 -0.00172 -0.00237 2.52014 R12 2.05783 -0.00030 -0.00050 0.00024 -0.00025 2.05758 R13 2.05539 -0.00051 -0.00050 -0.00033 -0.00082 2.05457 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00082 2.05457 R15 2.05783 -0.00030 -0.00050 0.00024 -0.00025 2.05758 A1 2.01400 0.00075 0.00004 0.00457 0.00461 2.01861 A2 2.08344 -0.00077 0.00010 -0.00488 -0.00478 2.07866 A3 2.18555 0.00002 -0.00013 0.00037 0.00023 2.18578 A4 1.91857 -0.00021 0.00002 -0.00113 -0.00112 1.91745 A5 1.91522 0.00003 0.00007 0.00122 0.00129 1.91651 A6 1.95943 0.00036 -0.00030 0.00337 0.00307 1.96250 A7 1.87030 -0.00025 0.00018 -0.00546 -0.00528 1.86502 A8 1.88598 0.00013 0.00010 0.00126 0.00136 1.88734 A9 1.91201 -0.00009 -0.00005 0.00032 0.00027 1.91228 A10 1.91201 -0.00009 -0.00005 0.00032 0.00027 1.91228 A11 1.88598 0.00013 0.00010 0.00126 0.00136 1.88734 A12 1.95943 0.00036 -0.00030 0.00337 0.00307 1.96250 A13 1.87030 -0.00025 0.00018 -0.00546 -0.00528 1.86502 A14 1.91522 0.00003 0.00007 0.00122 0.00129 1.91651 A15 1.91857 -0.00021 0.00002 -0.00113 -0.00112 1.91745 A16 2.01400 0.00075 0.00004 0.00457 0.00461 2.01861 A17 2.18555 0.00002 -0.00013 0.00037 0.00023 2.18578 A18 2.08344 -0.00077 0.00010 -0.00488 -0.00478 2.07866 A19 2.12486 -0.00025 0.00003 -0.00159 -0.00157 2.12329 A20 2.12907 -0.00019 -0.00004 -0.00111 -0.00115 2.12793 A21 2.02924 0.00044 0.00001 0.00269 0.00270 2.03195 A22 2.12907 -0.00019 -0.00004 -0.00111 -0.00115 2.12793 A23 2.12486 -0.00025 0.00003 -0.00159 -0.00157 2.12329 A24 2.02924 0.00044 0.00001 0.00269 0.00270 2.03195 D1 -0.99285 -0.00030 0.00034 -0.01734 -0.01699 -1.00984 D2 -3.04554 0.00011 0.00007 -0.01073 -0.01066 -3.05620 D3 1.10703 -0.00004 0.00028 -0.01430 -0.01402 1.09301 D4 2.17009 -0.00035 0.00028 -0.02064 -0.02036 2.14973 D5 0.11740 0.00005 0.00001 -0.01404 -0.01403 0.10337 D6 -2.01322 -0.00009 0.00022 -0.01760 -0.01739 -2.03061 D7 0.00313 0.00010 0.00001 0.00242 0.00244 0.00556 D8 3.14102 0.00001 0.00001 -0.00043 -0.00042 3.14060 D9 3.12259 0.00018 0.00007 0.00596 0.00602 3.12861 D10 -0.02270 0.00008 0.00007 0.00311 0.00317 -0.01953 D11 -1.00915 0.00022 -0.00014 0.00406 0.00392 -1.00522 D12 1.02294 -0.00005 0.00010 -0.00157 -0.00147 1.02147 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10951 0.00027 -0.00024 0.00563 0.00539 1.11490 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02294 0.00005 -0.00010 0.00157 0.00147 -1.02147 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10951 -0.00027 0.00024 -0.00563 -0.00539 -1.11490 D19 1.00915 -0.00022 0.00014 -0.00406 -0.00392 1.00522 D20 -1.10703 0.00004 -0.00028 0.01430 0.01402 -1.09301 D21 2.01322 0.00009 -0.00022 0.01760 0.01739 2.03061 D22 3.04554 -0.00011 -0.00007 0.01073 0.01066 3.05620 D23 -0.11740 -0.00005 -0.00001 0.01404 0.01403 -0.10337 D24 0.99285 0.00030 -0.00034 0.01734 0.01699 1.00984 D25 -2.17009 0.00035 -0.00028 0.02064 0.02036 -2.14973 D26 0.02270 -0.00008 -0.00007 -0.00311 -0.00317 0.01953 D27 -3.12259 -0.00018 -0.00007 -0.00596 -0.00602 -3.12861 D28 -3.14102 -0.00001 -0.00001 0.00043 0.00042 -3.14060 D29 -0.00313 -0.00010 -0.00001 -0.00242 -0.00244 -0.00556 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.024070 0.001800 NO RMS Displacement 0.008843 0.001200 NO Predicted change in Energy=-5.100650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009822 -0.005299 -0.003924 2 1 0 -0.013216 -0.017055 1.087999 3 6 0 1.348740 -0.010200 -0.651444 4 1 0 1.930113 0.856450 -0.306233 5 1 0 1.242636 0.090577 -1.739476 6 6 0 2.155169 -1.293117 -0.325154 7 1 0 2.261273 -1.393894 0.762878 8 1 0 1.573795 -2.159767 -0.670365 9 6 0 3.513731 -1.298018 -0.972674 10 1 0 3.517125 -1.286262 -2.064596 11 6 0 4.676954 -1.295659 -0.320448 12 1 0 4.722162 -1.307895 0.767367 13 1 0 5.629684 -1.287496 -0.844193 14 6 0 -1.173045 -0.007658 -0.656150 15 1 0 -2.125775 -0.015821 -0.132405 16 1 0 -1.218253 0.004578 -1.743964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091991 0.000000 3 C 1.504991 2.209216 0.000000 4 H 2.144144 2.546257 1.099203 0.000000 5 H 2.142425 3.095701 1.097829 1.764475 0.000000 6 C 2.539458 2.885694 1.550054 2.161400 2.178907 7 H 2.770209 2.678562 2.178907 2.513307 3.082702 8 H 2.755671 3.194004 2.161400 3.058941 2.513307 9 C 3.876213 4.280957 2.539458 2.755671 2.770209 10 H 4.280957 4.900312 2.885694 3.194004 2.678562 11 C 4.871456 5.061249 3.583151 3.489543 3.966085 12 H 4.968231 4.918626 3.882913 3.692227 4.510775 13 H 5.844152 6.098337 4.471590 4.309609 4.684742 14 C 1.333601 2.094599 2.521791 3.240172 2.649294 15 H 2.119876 2.439731 3.513074 4.152265 3.733656 16 H 2.118524 3.077758 2.789852 3.564403 2.462395 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099203 1.764475 0.000000 9 C 1.504991 2.142425 2.144144 0.000000 10 H 2.209216 3.095701 2.546257 1.091991 0.000000 11 C 2.521791 2.649294 3.240172 1.333601 2.094599 12 H 2.789852 2.462395 3.564403 2.118524 3.077758 13 H 3.513074 3.733656 4.152265 2.119876 2.439731 14 C 3.583151 3.966085 3.489543 4.871456 5.061249 15 H 4.471590 4.684742 4.309609 5.844152 6.098337 16 H 3.882913 4.510775 3.692227 4.968231 4.918626 11 12 13 14 15 11 C 0.000000 12 H 1.088822 0.000000 13 H 1.087231 1.849631 0.000000 14 C 5.999510 6.202457 6.924627 0.000000 15 H 6.924627 7.026613 7.891194 1.087231 0.000000 16 H 6.202457 6.581634 7.026613 1.088822 1.849631 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761777 0.646359 0.484375 2 1 0 -1.765171 0.634604 1.576297 3 6 0 -0.403214 0.641459 -0.163145 4 1 0 0.178159 1.508109 0.182066 5 1 0 -0.509319 0.742235 -1.251177 6 6 0 0.403214 -0.641459 0.163145 7 1 0 0.509319 -0.742235 1.251177 8 1 0 -0.178159 -1.508109 -0.182066 9 6 0 1.761777 -0.646359 -0.484375 10 1 0 1.765171 -0.634604 -1.576297 11 6 0 2.924999 -0.644000 0.167851 12 1 0 2.970208 -0.656237 1.255665 13 1 0 3.877729 -0.635838 -0.355894 14 6 0 -2.924999 0.644000 -0.167851 15 1 0 -3.877729 0.635838 0.355894 16 1 0 -2.970208 0.656237 -1.255665 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0079127 1.3409879 1.3221359 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5687531648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611678168 A.U. after 9 cycles Convg = 0.7053D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315738 0.000103986 -0.000307873 2 1 -0.000160544 -0.000144459 -0.000133086 3 6 -0.000356761 -0.000901879 0.000563954 4 1 0.000002430 0.000200795 -0.000184297 5 1 0.000047082 0.000091090 0.000012689 6 6 0.000356761 0.000901879 -0.000563954 7 1 -0.000047082 -0.000091090 -0.000012689 8 1 -0.000002430 -0.000200795 0.000184297 9 6 -0.000315738 -0.000103986 0.000307873 10 1 0.000160544 0.000144459 0.000133086 11 6 0.000231185 -0.000192810 -0.000064136 12 1 -0.000059624 0.000069387 -0.000190410 13 1 -0.000250274 -0.000036349 0.000054434 14 6 -0.000231185 0.000192810 0.000064136 15 1 0.000250274 0.000036349 -0.000054434 16 1 0.000059624 -0.000069387 0.000190410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901879 RMS 0.000275348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408403 RMS 0.000142139 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 1 2 3 Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00476 0.00649 0.01704 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03223 0.04059 Eigenvalues --- 0.04060 0.04979 0.05405 0.09169 0.09290 Eigenvalues --- 0.12812 0.12882 0.15548 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21279 0.21947 Eigenvalues --- 0.22000 0.22025 0.27156 0.31464 0.31862 Eigenvalues --- 0.35054 0.35334 0.35426 0.35474 0.36368 Eigenvalues --- 0.36430 0.36647 0.36712 0.36806 0.37330 Eigenvalues --- 0.62905 0.681211000.000001000.000001000.00000 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=-1.53241983D-05. Quartic linear search produced a step of 0.50160. Iteration 1 RMS(Cart)= 0.01111977 RMS(Int)= 0.00004404 Iteration 2 RMS(Cart)= 0.00006220 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00013 0.00030 -0.00044 -0.00014 2.06343 R2 2.84402 -0.00031 -0.00290 0.00055 -0.00235 2.84168 R3 2.52014 -0.00017 -0.00119 0.00085 -0.00034 2.51980 R4 2.07719 0.00010 0.00106 -0.00005 0.00101 2.07821 R5 2.07460 -0.00001 0.00084 -0.00038 0.00046 2.07506 R6 2.92918 -0.00041 -0.00277 -0.00028 -0.00305 2.92612 R7 2.07460 -0.00001 0.00084 -0.00038 0.00046 2.07506 R8 2.07719 0.00010 0.00106 -0.00005 0.00101 2.07821 R9 2.84402 -0.00031 -0.00290 0.00055 -0.00235 2.84168 R10 2.06356 -0.00013 0.00030 -0.00044 -0.00014 2.06343 R11 2.52014 -0.00017 -0.00119 0.00085 -0.00034 2.51980 R12 2.05758 -0.00019 -0.00013 -0.00041 -0.00053 2.05704 R13 2.05457 -0.00024 -0.00041 -0.00040 -0.00082 2.05375 R14 2.05457 -0.00024 -0.00041 -0.00040 -0.00082 2.05375 R15 2.05758 -0.00019 -0.00013 -0.00041 -0.00053 2.05704 A1 2.01861 0.00009 0.00231 -0.00063 0.00168 2.02029 A2 2.07866 -0.00024 -0.00240 -0.00045 -0.00285 2.07581 A3 2.18578 0.00016 0.00012 0.00108 0.00120 2.18698 A4 1.91745 -0.00010 -0.00056 -0.00012 -0.00068 1.91677 A5 1.91651 -0.00012 0.00065 -0.00104 -0.00040 1.91610 A6 1.96250 0.00033 0.00154 0.00214 0.00368 1.96618 A7 1.86502 -0.00007 -0.00265 -0.00136 -0.00401 1.86100 A8 1.88734 -0.00004 0.00068 -0.00020 0.00048 1.88781 A9 1.91228 -0.00003 0.00013 0.00041 0.00054 1.91282 A10 1.91228 -0.00003 0.00013 0.00041 0.00054 1.91282 A11 1.88734 -0.00004 0.00068 -0.00020 0.00048 1.88781 A12 1.96250 0.00033 0.00154 0.00214 0.00368 1.96618 A13 1.86502 -0.00007 -0.00265 -0.00136 -0.00401 1.86100 A14 1.91651 -0.00012 0.00065 -0.00104 -0.00040 1.91610 A15 1.91745 -0.00010 -0.00056 -0.00012 -0.00068 1.91677 A16 2.01861 0.00009 0.00231 -0.00063 0.00168 2.02029 A17 2.18578 0.00016 0.00012 0.00108 0.00120 2.18698 A18 2.07866 -0.00024 -0.00240 -0.00045 -0.00285 2.07581 A19 2.12329 -0.00002 -0.00079 0.00037 -0.00042 2.12288 A20 2.12793 -0.00007 -0.00057 -0.00019 -0.00077 2.12716 A21 2.03195 0.00009 0.00136 -0.00016 0.00119 2.03314 A22 2.12793 -0.00007 -0.00057 -0.00019 -0.00077 2.12716 A23 2.12329 -0.00002 -0.00079 0.00037 -0.00042 2.12288 A24 2.03195 0.00009 0.00136 -0.00016 0.00119 2.03314 D1 -1.00984 -0.00017 -0.00852 -0.01308 -0.02159 -1.03143 D2 -3.05620 0.00004 -0.00535 -0.01073 -0.01608 -3.07227 D3 1.09301 -0.00007 -0.00703 -0.01199 -0.01902 1.07399 D4 2.14973 -0.00019 -0.01021 -0.01329 -0.02351 2.12622 D5 0.10337 0.00002 -0.00704 -0.01095 -0.01799 0.08538 D6 -2.03061 -0.00009 -0.00872 -0.01221 -0.02094 -2.05155 D7 0.00556 0.00002 0.00122 -0.00036 0.00087 0.00643 D8 3.14060 0.00005 -0.00021 0.00218 0.00197 -3.14061 D9 3.12861 0.00004 0.00302 -0.00013 0.00288 3.13150 D10 -0.01953 0.00007 0.00159 0.00240 0.00399 -0.01554 D11 -1.00522 0.00006 0.00197 0.00043 0.00240 -1.00282 D12 1.02147 -0.00006 -0.00074 -0.00108 -0.00182 1.01965 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11490 0.00011 0.00270 0.00151 0.00422 1.11912 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02147 0.00006 0.00074 0.00108 0.00182 -1.01965 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.11490 -0.00011 -0.00270 -0.00151 -0.00422 -1.11912 D19 1.00522 -0.00006 -0.00197 -0.00043 -0.00240 1.00282 D20 -1.09301 0.00007 0.00703 0.01199 0.01902 -1.07399 D21 2.03061 0.00009 0.00872 0.01221 0.02094 2.05155 D22 3.05620 -0.00004 0.00535 0.01073 0.01608 3.07227 D23 -0.10337 -0.00002 0.00704 0.01095 0.01799 -0.08538 D24 1.00984 0.00017 0.00852 0.01308 0.02159 1.03143 D25 -2.14973 0.00019 0.01021 0.01329 0.02351 -2.12622 D26 0.01953 -0.00007 -0.00159 -0.00240 -0.00399 0.01554 D27 -3.12861 -0.00004 -0.00302 0.00013 -0.00288 -3.13150 D28 -3.14060 -0.00005 0.00021 -0.00218 -0.00197 3.14061 D29 -0.00556 -0.00002 -0.00122 0.00036 -0.00087 -0.00643 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.029321 0.001800 NO RMS Displacement 0.011112 0.001200 NO Predicted change in Energy=-1.637316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013160 -0.011336 -0.006759 2 1 0 -0.017646 -0.032571 1.084945 3 6 0 1.343795 -0.015179 -0.654774 4 1 0 1.919990 0.859209 -0.318809 5 1 0 1.236037 0.078949 -1.743487 6 6 0 2.160114 -1.288138 -0.321823 7 1 0 2.267872 -1.382266 0.766890 8 1 0 1.583919 -2.162526 -0.657789 9 6 0 3.517068 -1.291981 -0.969839 10 1 0 3.521555 -1.270746 -2.061543 11 6 0 4.681371 -1.301317 -0.319973 12 1 0 4.728113 -1.321409 0.767378 13 1 0 5.632349 -1.294333 -0.846015 14 6 0 -1.177462 -0.002000 -0.656625 15 1 0 -2.128441 -0.008984 -0.130583 16 1 0 -1.224205 0.018092 -1.743976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091919 0.000000 3 C 1.503750 2.209174 0.000000 4 H 2.142963 2.553474 1.099739 0.000000 5 H 2.141231 3.095834 1.098074 1.762471 0.000000 6 C 2.540199 2.880640 1.548438 2.160734 2.178067 7 H 2.771477 2.673281 2.178067 2.514751 3.082503 8 H 2.757194 3.184155 2.160734 3.059204 2.514751 9 C 3.876865 4.278137 2.540199 2.757194 2.771477 10 H 4.278137 4.894835 2.880640 3.184155 2.673281 11 C 4.878603 5.065991 3.592444 3.506151 3.975154 12 H 4.979483 4.927899 3.896456 3.717587 4.523278 13 H 5.849975 6.102713 4.479343 4.324038 4.692433 14 C 1.333421 2.092647 2.521291 3.232647 2.648169 15 H 2.118903 2.435881 3.511585 4.144753 3.732144 16 H 2.117881 3.075897 2.789639 3.553102 2.460994 6 7 8 9 10 6 C 0.000000 7 H 1.098074 0.000000 8 H 1.099739 1.762471 0.000000 9 C 1.503750 2.141231 2.142963 0.000000 10 H 2.209174 3.095834 2.553474 1.091919 0.000000 11 C 2.521291 2.648169 3.232647 1.333421 2.092647 12 H 2.789639 2.460994 3.553102 2.117881 3.075897 13 H 3.511585 3.732144 4.144753 2.118903 2.435881 14 C 3.592444 3.975154 3.506151 4.878603 5.065991 15 H 4.479343 4.692433 4.324038 5.849975 6.102713 16 H 3.896456 4.523278 3.717587 4.979483 4.927899 11 12 13 14 15 11 C 0.000000 12 H 1.088541 0.000000 13 H 1.086798 1.849706 0.000000 14 C 6.010613 6.216465 6.933940 0.000000 15 H 6.933940 7.038546 7.898976 1.086798 0.000000 16 H 6.216465 6.597822 7.038546 1.088541 1.849706 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765114 0.640323 0.481540 2 1 0 -1.769601 0.619087 1.573244 3 6 0 -0.408160 0.636480 -0.166476 4 1 0 0.168035 1.510867 0.169490 5 1 0 -0.515918 0.730608 -1.255188 6 6 0 0.408160 -0.636480 0.166476 7 1 0 0.515918 -0.730608 1.255188 8 1 0 -0.168035 -1.510867 -0.169490 9 6 0 1.765114 -0.640323 -0.481540 10 1 0 1.769601 -0.619087 -1.573244 11 6 0 2.929416 -0.649658 0.168326 12 1 0 2.976159 -0.669750 1.255677 13 1 0 3.880395 -0.642674 -0.357716 14 6 0 -2.929416 0.649658 -0.168326 15 1 0 -3.880395 0.642674 0.357716 16 1 0 -2.976159 0.669750 -1.255677 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1695951 1.3375450 1.3178897 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5487751314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611697113 A.U. after 9 cycles Convg = 0.4646D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204130 -0.000088205 0.000243163 2 1 0.000099170 -0.000042849 -0.000031076 3 6 0.000356621 0.000150921 -0.000217971 4 1 -0.000072402 -0.000025601 -0.000001531 5 1 -0.000038013 -0.000069709 0.000062305 6 6 -0.000356621 -0.000150921 0.000217971 7 1 0.000038013 0.000069709 -0.000062305 8 1 0.000072402 0.000025601 0.000001531 9 6 0.000204130 0.000088205 -0.000243163 10 1 -0.000099170 0.000042849 0.000031076 11 6 0.000016077 -0.000073150 0.000147569 12 1 0.000051835 0.000018391 -0.000002067 13 1 0.000030028 -0.000029946 -0.000000383 14 6 -0.000016077 0.000073150 -0.000147569 15 1 -0.000030028 0.000029946 0.000000383 16 1 -0.000051835 -0.000018391 0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356621 RMS 0.000123656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216363 RMS 0.000060637 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 1 2 3 4 Trust test= 1.16D+00 RLast= 7.09D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00332 0.00649 0.01693 0.01704 Eigenvalues --- 0.03124 0.03198 0.03198 0.03225 0.04029 Eigenvalues --- 0.04031 0.05394 0.05406 0.09186 0.09332 Eigenvalues --- 0.12840 0.12909 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16827 0.21780 0.21943 Eigenvalues --- 0.22000 0.22033 0.27175 0.31464 0.33578 Eigenvalues --- 0.35276 0.35334 0.35426 0.35749 0.36368 Eigenvalues --- 0.36507 0.36647 0.36746 0.36806 0.37470 Eigenvalues --- 0.62905 0.694801000.000001000.000001000.00000 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=-3.47312957D-06. Quartic linear search produced a step of 0.20113. Iteration 1 RMS(Cart)= 0.00526967 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06343 -0.00003 -0.00003 0.00000 -0.00003 2.06340 R2 2.84168 0.00022 -0.00047 0.00058 0.00011 2.84179 R3 2.51980 0.00016 -0.00007 0.00017 0.00010 2.51991 R4 2.07821 -0.00006 0.00020 -0.00010 0.00010 2.07831 R5 2.07506 -0.00007 0.00009 -0.00010 -0.00001 2.07505 R6 2.92612 0.00000 -0.00061 -0.00013 -0.00074 2.92538 R7 2.07506 -0.00007 0.00009 -0.00010 -0.00001 2.07505 R8 2.07821 -0.00006 0.00020 -0.00010 0.00010 2.07831 R9 2.84168 0.00022 -0.00047 0.00058 0.00011 2.84179 R10 2.06343 -0.00003 -0.00003 0.00000 -0.00003 2.06340 R11 2.51980 0.00016 -0.00007 0.00017 0.00010 2.51991 R12 2.05704 0.00000 -0.00011 0.00006 -0.00004 2.05700 R13 2.05375 0.00003 -0.00016 0.00014 -0.00003 2.05372 R14 2.05375 0.00003 -0.00016 0.00014 -0.00003 2.05372 R15 2.05704 0.00000 -0.00011 0.00006 -0.00004 2.05700 A1 2.02029 -0.00010 0.00034 -0.00053 -0.00019 2.02009 A2 2.07581 0.00011 -0.00057 0.00068 0.00011 2.07592 A3 2.18698 -0.00001 0.00024 -0.00013 0.00011 2.18709 A4 1.91677 -0.00001 -0.00014 -0.00034 -0.00048 1.91629 A5 1.91610 -0.00001 -0.00008 -0.00010 -0.00018 1.91593 A6 1.96618 -0.00004 0.00074 -0.00049 0.00024 1.96643 A7 1.86100 0.00002 -0.00081 0.00060 -0.00021 1.86079 A8 1.88781 0.00003 0.00010 0.00027 0.00037 1.88818 A9 1.91282 0.00002 0.00011 0.00013 0.00024 1.91306 A10 1.91282 0.00002 0.00011 0.00013 0.00024 1.91306 A11 1.88781 0.00003 0.00010 0.00027 0.00037 1.88818 A12 1.96618 -0.00004 0.00074 -0.00049 0.00024 1.96643 A13 1.86100 0.00002 -0.00081 0.00060 -0.00021 1.86079 A14 1.91610 -0.00001 -0.00008 -0.00010 -0.00018 1.91593 A15 1.91677 -0.00001 -0.00014 -0.00034 -0.00048 1.91629 A16 2.02029 -0.00010 0.00034 -0.00053 -0.00019 2.02009 A17 2.18698 -0.00001 0.00024 -0.00013 0.00011 2.18709 A18 2.07581 0.00011 -0.00057 0.00068 0.00011 2.07592 A19 2.12288 0.00006 -0.00008 0.00037 0.00028 2.12316 A20 2.12716 -0.00002 -0.00015 -0.00013 -0.00029 2.12688 A21 2.03314 -0.00005 0.00024 -0.00024 0.00000 2.03314 A22 2.12716 -0.00002 -0.00015 -0.00013 -0.00029 2.12688 A23 2.12288 0.00006 -0.00008 0.00037 0.00028 2.12316 A24 2.03314 -0.00005 0.00024 -0.00024 0.00000 2.03314 D1 -1.03143 -0.00002 -0.00434 -0.00435 -0.00869 -1.04012 D2 -3.07227 -0.00003 -0.00323 -0.00481 -0.00805 -3.08032 D3 1.07399 -0.00002 -0.00383 -0.00457 -0.00840 1.06559 D4 2.12622 -0.00004 -0.00473 -0.00594 -0.01067 2.11555 D5 0.08538 -0.00005 -0.00362 -0.00641 -0.01003 0.07535 D6 -2.05155 -0.00005 -0.00421 -0.00617 -0.01038 -2.06192 D7 0.00643 0.00001 0.00017 0.00016 0.00033 0.00676 D8 -3.14061 0.00000 0.00040 -0.00047 -0.00007 -3.14068 D9 3.13150 0.00003 0.00058 0.00179 0.00237 3.13386 D10 -0.01554 0.00003 0.00080 0.00116 0.00197 -0.01357 D11 -1.00282 -0.00002 0.00048 -0.00037 0.00011 -1.00271 D12 1.01965 0.00003 -0.00037 0.00056 0.00020 1.01985 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11912 -0.00005 0.00085 -0.00093 -0.00008 1.11903 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01965 -0.00003 0.00037 -0.00056 -0.00020 -1.01985 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11912 0.00005 -0.00085 0.00093 0.00008 -1.11903 D19 1.00282 0.00002 -0.00048 0.00037 -0.00011 1.00271 D20 -1.07399 0.00002 0.00383 0.00457 0.00840 -1.06559 D21 2.05155 0.00005 0.00421 0.00617 0.01038 2.06192 D22 3.07227 0.00003 0.00323 0.00481 0.00805 3.08032 D23 -0.08538 0.00005 0.00362 0.00641 0.01003 -0.07535 D24 1.03143 0.00002 0.00434 0.00435 0.00869 1.04012 D25 -2.12622 0.00004 0.00473 0.00594 0.01067 -2.11555 D26 0.01554 -0.00003 -0.00080 -0.00116 -0.00197 0.01357 D27 -3.13150 -0.00003 -0.00058 -0.00179 -0.00237 -3.13386 D28 3.14061 0.00000 -0.00040 0.00047 0.00007 3.14068 D29 -0.00643 -0.00001 -0.00017 -0.00016 -0.00033 -0.00676 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014076 0.001800 NO RMS Displacement 0.005268 0.001200 NO Predicted change in Energy=-2.285451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014731 -0.014623 -0.007948 2 1 0 -0.018402 -0.040020 1.083655 3 6 0 1.341903 -0.017163 -0.656777 4 1 0 1.915386 0.860424 -0.324362 5 1 0 1.233070 0.072934 -1.745719 6 6 0 2.162005 -1.286154 -0.319821 7 1 0 2.270839 -1.376251 0.769121 8 1 0 1.588523 -2.163741 -0.652236 9 6 0 3.518640 -1.288694 -0.968649 10 1 0 3.522311 -1.263297 -2.060253 11 6 0 4.683411 -1.303664 -0.319615 12 1 0 4.731160 -1.328103 0.767580 13 1 0 5.633877 -1.297541 -0.846564 14 6 0 -1.179502 0.000347 -0.656983 15 1 0 -2.129968 -0.005776 -0.130034 16 1 0 -1.227251 0.024786 -1.744178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091905 0.000000 3 C 1.503809 2.209085 0.000000 4 H 2.142704 2.555943 1.099792 0.000000 5 H 2.141149 3.095851 1.098069 1.762371 0.000000 6 C 2.540125 2.876938 1.548045 2.160703 2.177894 7 H 2.771587 2.669282 2.177894 2.514908 3.082453 8 H 2.757578 3.178949 2.160703 3.059397 2.514908 9 C 3.876972 4.275723 2.540125 2.757578 2.771587 10 H 4.275723 4.890523 2.876938 3.178949 2.669282 11 C 4.881731 5.066853 3.596447 3.513582 3.979151 12 H 4.984993 4.931268 3.903129 3.729688 4.529482 13 H 5.852857 6.103717 4.482904 4.330898 4.696145 14 C 1.333477 2.092750 2.521466 3.229350 2.647851 15 H 2.118776 2.435760 3.511621 4.141613 3.731844 16 H 2.118077 3.076062 2.790118 3.548287 2.460793 6 7 8 9 10 6 C 0.000000 7 H 1.098069 0.000000 8 H 1.099792 1.762371 0.000000 9 C 1.503809 2.141149 2.142704 0.000000 10 H 2.209085 3.095851 2.555943 1.091905 0.000000 11 C 2.521466 2.647851 3.229350 1.333477 2.092750 12 H 2.790118 2.460793 3.548287 2.118077 3.076062 13 H 3.511621 3.731844 4.141613 2.118776 2.435760 14 C 3.596447 3.979151 3.513582 4.881731 5.066853 15 H 4.482904 4.696145 4.330898 5.852857 6.103717 16 H 3.903129 4.529482 3.729688 4.984993 4.931268 11 12 13 14 15 11 C 0.000000 12 H 1.088518 0.000000 13 H 1.086784 1.849674 0.000000 14 C 6.015646 6.223350 6.938486 0.000000 15 H 6.938486 7.044810 7.903124 1.086784 0.000000 16 H 6.223350 6.606202 7.044810 1.088518 1.849674 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766686 0.637035 0.480351 2 1 0 -1.770356 0.611639 1.571954 3 6 0 -0.410051 0.634495 -0.168478 4 1 0 0.163432 1.512082 0.163937 5 1 0 -0.518884 0.724592 -1.257420 6 6 0 0.410051 -0.634495 0.168478 7 1 0 0.518884 -0.724592 1.257420 8 1 0 -0.163432 -1.512082 -0.163937 9 6 0 1.766686 -0.637035 -0.480351 10 1 0 1.770356 -0.611639 -1.571954 11 6 0 2.931456 -0.652005 0.168684 12 1 0 2.979206 -0.676445 1.255879 13 1 0 3.881923 -0.645883 -0.358265 14 6 0 -2.931456 0.652005 -0.168684 15 1 0 -3.881923 0.645883 0.358265 16 1 0 -2.979206 0.676445 -1.255879 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2342812 1.3360476 1.3159725 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5213054454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611700204 A.U. after 8 cycles Convg = 0.4538D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229789 -0.000002882 0.000157180 2 1 0.000081764 -0.000026009 -0.000018994 3 6 0.000250046 0.000183707 -0.000206659 4 1 -0.000048855 -0.000046296 0.000016424 5 1 -0.000030845 -0.000056265 0.000053232 6 6 -0.000250046 -0.000183707 0.000206659 7 1 0.000030845 0.000056265 -0.000053232 8 1 0.000048855 0.000046296 -0.000016424 9 6 0.000229789 0.000002882 -0.000157180 10 1 -0.000081764 0.000026009 0.000018994 11 6 -0.000038667 -0.000054140 0.000063778 12 1 0.000032924 0.000014871 0.000005769 13 1 0.000048063 0.000006801 0.000005304 14 6 0.000038667 0.000054140 -0.000063778 15 1 -0.000048063 -0.000006801 -0.000005304 16 1 -0.000032924 -0.000014871 -0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250046 RMS 0.000101691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203565 RMS 0.000048996 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 1 2 3 4 5 Trust test= 1.35D+00 RLast= 3.30D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00238 0.00649 0.01704 0.01749 Eigenvalues --- 0.03137 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05351 0.05392 0.09191 0.09336 Eigenvalues --- 0.12842 0.12908 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16213 0.21784 0.21942 Eigenvalues --- 0.22000 0.22065 0.27511 0.31464 0.32617 Eigenvalues --- 0.35119 0.35334 0.35426 0.35450 0.36368 Eigenvalues --- 0.36416 0.36647 0.36706 0.36806 0.37812 Eigenvalues --- 0.62905 0.685491000.000001000.000001000.00000 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=-8.00295674D-07. Quartic linear search produced a step of 0.53520. Iteration 1 RMS(Cart)= 0.00312907 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06334 R2 2.84179 0.00020 0.00006 0.00056 0.00062 2.84241 R3 2.51991 0.00007 0.00006 -0.00002 0.00003 2.51994 R4 2.07831 -0.00006 0.00005 -0.00016 -0.00011 2.07819 R5 2.07505 -0.00006 -0.00001 -0.00015 -0.00015 2.07490 R6 2.92538 0.00009 -0.00040 0.00042 0.00002 2.92540 R7 2.07505 -0.00006 -0.00001 -0.00015 -0.00015 2.07490 R8 2.07831 -0.00006 0.00005 -0.00016 -0.00011 2.07819 R9 2.84179 0.00020 0.00006 0.00056 0.00062 2.84241 R10 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06334 R11 2.51991 0.00007 0.00006 -0.00002 0.00003 2.51994 R12 2.05700 0.00001 -0.00002 0.00000 -0.00002 2.05698 R13 2.05372 0.00004 -0.00001 0.00010 0.00008 2.05381 R14 2.05372 0.00004 -0.00001 0.00010 0.00008 2.05381 R15 2.05700 0.00001 -0.00002 0.00000 -0.00002 2.05698 A1 2.02009 -0.00008 -0.00010 -0.00041 -0.00051 2.01958 A2 2.07592 0.00009 0.00006 0.00045 0.00051 2.07643 A3 2.18709 -0.00001 0.00006 -0.00005 0.00000 2.18710 A4 1.91629 -0.00001 -0.00026 -0.00015 -0.00041 1.91588 A5 1.91593 -0.00001 -0.00010 -0.00010 -0.00019 1.91573 A6 1.96643 -0.00002 0.00013 -0.00021 -0.00008 1.96635 A7 1.86079 0.00003 -0.00011 0.00053 0.00041 1.86121 A8 1.88818 0.00001 0.00020 -0.00002 0.00018 1.88835 A9 1.91306 0.00001 0.00013 -0.00001 0.00012 1.91318 A10 1.91306 0.00001 0.00013 -0.00001 0.00012 1.91318 A11 1.88818 0.00001 0.00020 -0.00002 0.00018 1.88835 A12 1.96643 -0.00002 0.00013 -0.00021 -0.00008 1.96635 A13 1.86079 0.00003 -0.00011 0.00053 0.00041 1.86121 A14 1.91593 -0.00001 -0.00010 -0.00010 -0.00019 1.91573 A15 1.91629 -0.00001 -0.00026 -0.00015 -0.00041 1.91588 A16 2.02009 -0.00008 -0.00010 -0.00041 -0.00051 2.01958 A17 2.18709 -0.00001 0.00006 -0.00005 0.00000 2.18710 A18 2.07592 0.00009 0.00006 0.00045 0.00051 2.07643 A19 2.12316 0.00003 0.00015 0.00005 0.00020 2.12336 A20 2.12688 0.00001 -0.00015 0.00017 0.00002 2.12689 A21 2.03314 -0.00004 0.00000 -0.00021 -0.00021 2.03292 A22 2.12688 0.00001 -0.00015 0.00017 0.00002 2.12689 A23 2.12316 0.00003 0.00015 0.00005 0.00020 2.12336 A24 2.03314 -0.00004 0.00000 -0.00021 -0.00021 2.03292 D1 -1.04012 0.00000 -0.00465 -0.00094 -0.00560 -1.04572 D2 -3.08032 -0.00003 -0.00431 -0.00144 -0.00575 -3.08607 D3 1.06559 -0.00002 -0.00449 -0.00121 -0.00571 1.05988 D4 2.11555 0.00000 -0.00571 -0.00007 -0.00579 2.10976 D5 0.07535 -0.00002 -0.00537 -0.00057 -0.00594 0.06941 D6 -2.06192 -0.00001 -0.00555 -0.00034 -0.00590 -2.06782 D7 0.00676 -0.00001 0.00018 -0.00022 -0.00005 0.00671 D8 -3.14068 0.00001 -0.00004 0.00076 0.00072 -3.13995 D9 3.13386 -0.00001 0.00127 -0.00113 0.00014 3.13400 D10 -0.01357 0.00001 0.00105 -0.00014 0.00091 -0.01266 D11 -1.00271 -0.00002 0.00006 -0.00027 -0.00021 -1.00292 D12 1.01985 0.00002 0.00011 0.00034 0.00044 1.02029 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11903 -0.00004 -0.00004 -0.00061 -0.00066 1.11838 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01985 -0.00002 -0.00011 -0.00034 -0.00044 -1.02029 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11903 0.00004 0.00004 0.00061 0.00066 -1.11838 D19 1.00271 0.00002 -0.00006 0.00027 0.00021 1.00292 D20 -1.06559 0.00002 0.00449 0.00121 0.00571 -1.05988 D21 2.06192 0.00001 0.00555 0.00034 0.00590 2.06782 D22 3.08032 0.00003 0.00431 0.00144 0.00575 3.08607 D23 -0.07535 0.00002 0.00537 0.00057 0.00594 -0.06941 D24 1.04012 0.00000 0.00465 0.00094 0.00560 1.04572 D25 -2.11555 0.00000 0.00571 0.00007 0.00579 -2.10976 D26 0.01357 -0.00001 -0.00105 0.00014 -0.00091 0.01266 D27 -3.13386 0.00001 -0.00127 0.00113 -0.00014 -3.13400 D28 3.14068 -0.00001 0.00004 -0.00076 -0.00072 3.13995 D29 -0.00676 0.00001 -0.00018 0.00022 0.00005 -0.00671 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008580 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-8.378206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015743 -0.016097 -0.008634 2 1 0 -0.018459 -0.044560 1.082863 3 6 0 1.340937 -0.018144 -0.658135 4 1 0 1.912911 0.861091 -0.327677 5 1 0 1.231339 0.069200 -1.747143 6 6 0 2.162972 -1.285173 -0.318463 7 1 0 2.272570 -1.372517 0.770545 8 1 0 1.590998 -2.164408 -0.648920 9 6 0 3.519652 -1.287220 -0.967964 10 1 0 3.522368 -1.258757 -2.059461 11 6 0 4.684673 -1.305358 -0.319425 12 1 0 4.733041 -1.332240 0.767672 13 1 0 5.634986 -1.298804 -0.846735 14 6 0 -1.180764 0.002041 -0.657172 15 1 0 -2.131077 -0.004514 -0.129863 16 1 0 -1.229132 0.028923 -1.744270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091871 0.000000 3 C 1.504140 2.209010 0.000000 4 H 2.142651 2.557346 1.099733 0.000000 5 H 2.141238 3.095782 1.097989 1.762531 0.000000 6 C 2.540344 2.874278 1.548057 2.160802 2.177933 7 H 2.771890 2.666425 2.177933 2.514846 3.082444 8 H 2.758047 3.175402 2.160802 3.059489 2.514846 9 C 3.877510 4.274145 2.540344 2.758047 2.771890 10 H 4.274145 4.887322 2.874278 3.175402 2.666425 11 C 4.883922 5.067097 3.598919 3.517987 3.981621 12 H 4.988570 4.932972 3.907192 3.736794 4.533238 13 H 5.854783 6.103926 4.484921 4.334560 4.698327 14 C 1.333494 2.093048 2.521782 3.227594 2.647789 15 H 2.118837 2.436281 3.511999 4.140319 3.731872 16 H 2.118201 3.076331 2.790548 3.545656 2.460802 6 7 8 9 10 6 C 0.000000 7 H 1.097989 0.000000 8 H 1.099733 1.762531 0.000000 9 C 1.504140 2.141238 2.142651 0.000000 10 H 2.209010 3.095782 2.557346 1.091871 0.000000 11 C 2.521782 2.647789 3.227594 1.333494 2.093048 12 H 2.790548 2.460802 3.545656 2.118201 3.076331 13 H 3.511999 3.731872 4.140319 2.118837 2.436281 14 C 3.598919 3.981621 3.517987 4.883922 5.067097 15 H 4.484921 4.698327 4.334560 5.854783 6.103926 16 H 3.907192 4.533238 3.736794 4.988570 4.932972 11 12 13 14 15 11 C 0.000000 12 H 1.088505 0.000000 13 H 1.086827 1.849577 0.000000 14 C 6.018864 6.227647 6.941368 0.000000 15 H 6.941368 7.048727 7.905747 1.086827 0.000000 16 H 6.227647 6.611364 7.048727 1.088505 1.849577 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767697 0.635561 0.479665 2 1 0 -1.770413 0.607098 1.571162 3 6 0 -0.411018 0.633514 -0.169836 4 1 0 0.160957 1.512750 0.160622 5 1 0 -0.520616 0.720858 -1.258844 6 6 0 0.411018 -0.633514 0.169836 7 1 0 0.520616 -0.720858 1.258844 8 1 0 -0.160957 -1.512750 -0.160622 9 6 0 1.767697 -0.635561 -0.479665 10 1 0 1.770413 -0.607098 -1.571162 11 6 0 2.932719 -0.653699 0.168874 12 1 0 2.981087 -0.680582 1.255971 13 1 0 3.883032 -0.647145 -0.358436 14 6 0 -2.932719 0.653699 -0.168874 15 1 0 -3.883032 0.647145 0.358436 16 1 0 -2.981087 0.680582 -1.255971 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2677516 1.3350214 1.3147127 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4928909824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611701121 A.U. after 7 cycles Convg = 0.7276D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066589 -0.000022479 0.000029857 2 1 0.000027103 0.000009847 0.000001607 3 6 0.000069058 0.000078016 -0.000062046 4 1 -0.000002061 -0.000016057 0.000004588 5 1 -0.000008948 -0.000018234 0.000011792 6 6 -0.000069058 -0.000078016 0.000062046 7 1 0.000008948 0.000018234 -0.000011792 8 1 0.000002061 0.000016057 -0.000004588 9 6 0.000066589 0.000022479 -0.000029857 10 1 -0.000027103 -0.000009847 -0.000001607 11 6 -0.000020610 0.000005175 0.000002492 12 1 0.000008006 -0.000003709 0.000010808 13 1 0.000020054 -0.000006682 0.000005490 14 6 0.000020610 -0.000005175 -0.000002492 15 1 -0.000020054 0.000006682 -0.000005490 16 1 -0.000008006 0.000003709 -0.000010808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078016 RMS 0.000031181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052362 RMS 0.000014598 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 1 2 3 4 5 6 Trust test= 1.09D+00 RLast= 2.02D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00242 0.00649 0.01705 0.01753 Eigenvalues --- 0.03139 0.03198 0.03198 0.03316 0.04028 Eigenvalues --- 0.04032 0.04881 0.05392 0.09215 0.09335 Eigenvalues --- 0.12841 0.12928 0.14742 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16093 0.21631 0.21943 Eigenvalues --- 0.22000 0.22041 0.27207 0.30152 0.31464 Eigenvalues --- 0.35048 0.35334 0.35415 0.35426 0.36368 Eigenvalues --- 0.36420 0.36647 0.36705 0.36806 0.37902 Eigenvalues --- 0.62905 0.680461000.000001000.000001000.00000 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=-8.42860734D-08. Quartic linear search produced a step of 0.11745. Iteration 1 RMS(Cart)= 0.00012527 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06334 0.00000 -0.00001 0.00000 -0.00001 2.06333 R2 2.84241 0.00005 0.00007 0.00015 0.00022 2.84264 R3 2.51994 0.00001 0.00000 0.00000 0.00001 2.51995 R4 2.07819 -0.00001 -0.00001 -0.00005 -0.00006 2.07813 R5 2.07490 -0.00001 -0.00002 -0.00004 -0.00006 2.07484 R6 2.92540 0.00002 0.00000 0.00012 0.00012 2.92553 R7 2.07490 -0.00001 -0.00002 -0.00004 -0.00006 2.07484 R8 2.07819 -0.00001 -0.00001 -0.00005 -0.00006 2.07813 R9 2.84241 0.00005 0.00007 0.00015 0.00022 2.84264 R10 2.06334 0.00000 -0.00001 0.00000 -0.00001 2.06333 R11 2.51994 0.00001 0.00000 0.00000 0.00001 2.51995 R12 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R13 2.05381 0.00002 0.00001 0.00003 0.00004 2.05385 R14 2.05381 0.00002 0.00001 0.00003 0.00004 2.05385 R15 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 A1 2.01958 -0.00002 -0.00006 -0.00014 -0.00020 2.01938 A2 2.07643 0.00003 0.00006 0.00018 0.00024 2.07667 A3 2.18710 -0.00001 0.00000 -0.00004 -0.00004 2.18706 A4 1.91588 0.00001 -0.00005 0.00010 0.00005 1.91593 A5 1.91573 0.00000 -0.00002 -0.00002 -0.00004 1.91569 A6 1.96635 -0.00003 -0.00001 -0.00021 -0.00021 1.96614 A7 1.86121 0.00001 0.00005 0.00021 0.00026 1.86147 A8 1.88835 0.00000 0.00002 -0.00003 -0.00001 1.88835 A9 1.91318 0.00001 0.00001 -0.00003 -0.00001 1.91317 A10 1.91318 0.00001 0.00001 -0.00003 -0.00001 1.91317 A11 1.88835 0.00000 0.00002 -0.00003 -0.00001 1.88835 A12 1.96635 -0.00003 -0.00001 -0.00021 -0.00021 1.96614 A13 1.86121 0.00001 0.00005 0.00021 0.00026 1.86147 A14 1.91573 0.00000 -0.00002 -0.00002 -0.00004 1.91569 A15 1.91588 0.00001 -0.00005 0.00010 0.00005 1.91593 A16 2.01958 -0.00002 -0.00006 -0.00014 -0.00020 2.01938 A17 2.18710 -0.00001 0.00000 -0.00004 -0.00004 2.18706 A18 2.07643 0.00003 0.00006 0.00018 0.00024 2.07667 A19 2.12336 0.00000 0.00002 -0.00001 0.00002 2.12338 A20 2.12689 0.00001 0.00000 0.00010 0.00010 2.12699 A21 2.03292 -0.00001 -0.00003 -0.00009 -0.00012 2.03280 A22 2.12689 0.00001 0.00000 0.00010 0.00010 2.12699 A23 2.12336 0.00000 0.00002 -0.00001 0.00002 2.12338 A24 2.03292 -0.00001 -0.00003 -0.00009 -0.00012 2.03280 D1 -1.04572 0.00001 -0.00066 0.00083 0.00017 -1.04555 D2 -3.08607 -0.00001 -0.00067 0.00053 -0.00015 -3.08621 D3 1.05988 0.00000 -0.00067 0.00072 0.00005 1.05993 D4 2.10976 0.00001 -0.00068 0.00066 -0.00002 2.10974 D5 0.06941 -0.00001 -0.00070 0.00036 -0.00034 0.06908 D6 -2.06782 0.00000 -0.00069 0.00055 -0.00014 -2.06796 D7 0.00671 0.00000 -0.00001 -0.00003 -0.00003 0.00668 D8 -3.13995 -0.00001 0.00009 -0.00031 -0.00023 -3.14018 D9 3.13400 0.00000 0.00002 0.00014 0.00016 3.13416 D10 -0.01266 0.00000 0.00011 -0.00014 -0.00003 -0.01270 D11 -1.00292 -0.00001 -0.00003 -0.00019 -0.00021 -1.00314 D12 1.02029 0.00000 0.00005 0.00003 0.00008 1.02037 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11838 -0.00001 -0.00008 -0.00022 -0.00029 1.11808 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02029 0.00000 -0.00005 -0.00003 -0.00008 -1.02037 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11838 0.00001 0.00008 0.00022 0.00029 -1.11808 D19 1.00292 0.00001 0.00003 0.00019 0.00021 1.00314 D20 -1.05988 0.00000 0.00067 -0.00072 -0.00005 -1.05993 D21 2.06782 0.00000 0.00069 -0.00055 0.00014 2.06796 D22 3.08607 0.00001 0.00067 -0.00053 0.00015 3.08621 D23 -0.06941 0.00001 0.00070 -0.00036 0.00034 -0.06908 D24 1.04572 -0.00001 0.00066 -0.00083 -0.00017 1.04555 D25 -2.10976 -0.00001 0.00068 -0.00066 0.00002 -2.10974 D26 0.01266 0.00000 -0.00011 0.00014 0.00003 0.01270 D27 -3.13400 0.00000 -0.00002 -0.00014 -0.00016 -3.13416 D28 3.13995 0.00001 -0.00009 0.00031 0.00023 3.14018 D29 -0.00671 0.00000 0.00001 0.00003 0.00003 -0.00668 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-5.239407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5041 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.098 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,7) 1.098 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5041 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7133 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9706 -DE/DX = 0.0 ! ! A3 A(3,1,14) 125.3115 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7717 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7634 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.6636 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6394 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.1947 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.6173 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.6173 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.1947 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.6636 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6394 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7634 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.7717 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.7133 -DE/DX = 0.0 ! ! A17 A(6,9,11) 125.3115 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9706 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.6597 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8619 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4778 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8619 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.6597 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -59.9153 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -176.8186 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 60.7267 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 120.8805 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) 3.9772 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -118.4775 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 0.3847 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -179.906 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 179.5652 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) -0.7255 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -57.4632 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.4584 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 64.0784 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -58.4584 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -64.0784 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 57.4632 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -60.7267 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 118.4775 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 176.8186 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) -3.9772 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 59.9153 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -120.8805 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 0.7255 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -179.5652 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.906 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.3847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015743 -0.016097 -0.008634 2 1 0 -0.018459 -0.044560 1.082863 3 6 0 1.340937 -0.018144 -0.658135 4 1 0 1.912911 0.861091 -0.327677 5 1 0 1.231339 0.069200 -1.747143 6 6 0 2.162972 -1.285173 -0.318463 7 1 0 2.272570 -1.372517 0.770545 8 1 0 1.590998 -2.164408 -0.648920 9 6 0 3.519652 -1.287220 -0.967964 10 1 0 3.522368 -1.258757 -2.059461 11 6 0 4.684673 -1.305358 -0.319425 12 1 0 4.733041 -1.332240 0.767672 13 1 0 5.634986 -1.298804 -0.846735 14 6 0 -1.180764 0.002041 -0.657172 15 1 0 -2.131077 -0.004514 -0.129863 16 1 0 -1.229132 0.028923 -1.744270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091871 0.000000 3 C 1.504140 2.209010 0.000000 4 H 2.142651 2.557346 1.099733 0.000000 5 H 2.141238 3.095782 1.097989 1.762531 0.000000 6 C 2.540344 2.874278 1.548057 2.160802 2.177933 7 H 2.771890 2.666425 2.177933 2.514846 3.082444 8 H 2.758047 3.175402 2.160802 3.059489 2.514846 9 C 3.877510 4.274145 2.540344 2.758047 2.771890 10 H 4.274145 4.887322 2.874278 3.175402 2.666425 11 C 4.883922 5.067097 3.598919 3.517987 3.981621 12 H 4.988570 4.932972 3.907192 3.736794 4.533238 13 H 5.854783 6.103926 4.484921 4.334560 4.698327 14 C 1.333494 2.093048 2.521782 3.227594 2.647789 15 H 2.118837 2.436281 3.511999 4.140319 3.731872 16 H 2.118201 3.076331 2.790548 3.545656 2.460802 6 7 8 9 10 6 C 0.000000 7 H 1.097989 0.000000 8 H 1.099733 1.762531 0.000000 9 C 1.504140 2.141238 2.142651 0.000000 10 H 2.209010 3.095782 2.557346 1.091871 0.000000 11 C 2.521782 2.647789 3.227594 1.333494 2.093048 12 H 2.790548 2.460802 3.545656 2.118201 3.076331 13 H 3.511999 3.731872 4.140319 2.118837 2.436281 14 C 3.598919 3.981621 3.517987 4.883922 5.067097 15 H 4.484921 4.698327 4.334560 5.854783 6.103926 16 H 3.907192 4.533238 3.736794 4.988570 4.932972 11 12 13 14 15 11 C 0.000000 12 H 1.088505 0.000000 13 H 1.086827 1.849577 0.000000 14 C 6.018864 6.227647 6.941368 0.000000 15 H 6.941368 7.048727 7.905747 1.086827 0.000000 16 H 6.227647 6.611364 7.048727 1.088505 1.849577 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767697 0.635561 0.479665 2 1 0 -1.770413 0.607098 1.571162 3 6 0 -0.411018 0.633514 -0.169836 4 1 0 0.160957 1.512750 0.160622 5 1 0 -0.520616 0.720858 -1.258844 6 6 0 0.411018 -0.633514 0.169836 7 1 0 0.520616 -0.720858 1.258844 8 1 0 -0.160957 -1.512750 -0.160622 9 6 0 1.767697 -0.635561 -0.479665 10 1 0 1.770413 -0.607098 -1.571162 11 6 0 2.932719 -0.653699 0.168874 12 1 0 2.981087 -0.680582 1.255971 13 1 0 3.883032 -0.647145 -0.358436 14 6 0 -2.932719 0.653699 -0.168874 15 1 0 -3.883032 0.647145 0.358436 16 1 0 -2.981087 0.680582 -1.255971 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2677516 1.3350214 1.3147127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76793 -0.70914 -0.63054 Alpha occ. eigenvalues -- -0.55579 -0.54728 -0.47486 -0.45809 -0.43918 Alpha occ. eigenvalues -- -0.40096 -0.39956 -0.38024 -0.35061 -0.33825 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02745 0.10993 0.11370 0.12811 Alpha virt. eigenvalues -- 0.14705 0.15085 0.15795 0.18784 0.18834 Alpha virt. eigenvalues -- 0.19128 0.20590 0.24365 0.29687 0.31247 Alpha virt. eigenvalues -- 0.37521 0.37744 0.48797 0.51639 0.53030 Alpha virt. eigenvalues -- 0.53178 0.54846 0.58044 0.60572 0.60748 Alpha virt. eigenvalues -- 0.65080 0.66977 0.67847 0.68784 0.70387 Alpha virt. eigenvalues -- 0.74654 0.76300 0.79367 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87555 0.90040 0.90130 0.93152 Alpha virt. eigenvalues -- 0.93343 0.95918 0.96567 0.99384 1.10451 Alpha virt. eigenvalues -- 1.17517 1.18907 1.30478 1.30987 1.33707 Alpha virt. eigenvalues -- 1.37827 1.47362 1.48766 1.60896 1.62151 Alpha virt. eigenvalues -- 1.67728 1.71136 1.75443 1.85534 1.90203 Alpha virt. eigenvalues -- 1.91180 1.94107 1.98938 1.99927 2.01695 Alpha virt. eigenvalues -- 2.08906 2.13628 2.20161 2.23362 2.25373 Alpha virt. eigenvalues -- 2.34906 2.35721 2.41823 2.46380 2.51905 Alpha virt. eigenvalues -- 2.59883 2.61752 2.78442 2.78815 2.85151 Alpha virt. eigenvalues -- 2.93637 4.10567 4.12839 4.18609 4.32181 Alpha virt. eigenvalues -- 4.39393 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770414 0.367103 0.388331 -0.032383 -0.037909 -0.041087 2 H 0.367103 0.610175 -0.056893 -0.001971 0.005399 -0.002102 3 C 0.388331 -0.056893 5.054546 0.363107 0.367797 0.351955 4 H -0.032383 -0.001971 0.363107 0.596294 -0.035521 -0.043989 5 H -0.037909 0.005399 0.367797 -0.035521 0.597689 -0.038434 6 C -0.041087 -0.002102 0.351955 -0.043989 -0.038434 5.054546 7 H -0.002058 0.004041 -0.038434 -0.004592 0.005350 0.367797 8 H 0.000498 -0.000168 -0.043989 0.006300 -0.004592 0.363107 9 C 0.003965 0.000030 -0.041087 0.000498 -0.002058 0.388331 10 H 0.000030 0.000006 -0.002102 -0.000168 0.004041 -0.056893 11 C -0.000045 0.000000 -0.001606 0.001658 0.000082 -0.032366 12 H -0.000008 0.000000 0.000191 0.000066 0.000020 -0.012393 13 H 0.000002 0.000000 -0.000102 -0.000051 0.000005 0.004904 14 C 0.685018 -0.047496 -0.032366 0.000834 -0.006769 -0.001606 15 H -0.024689 -0.008210 0.004904 -0.000207 0.000054 -0.000102 16 H -0.035280 0.006121 -0.012393 0.000153 0.007077 0.000191 7 8 9 10 11 12 1 C -0.002058 0.000498 0.003965 0.000030 -0.000045 -0.000008 2 H 0.004041 -0.000168 0.000030 0.000006 0.000000 0.000000 3 C -0.038434 -0.043989 -0.041087 -0.002102 -0.001606 0.000191 4 H -0.004592 0.006300 0.000498 -0.000168 0.001658 0.000066 5 H 0.005350 -0.004592 -0.002058 0.004041 0.000082 0.000020 6 C 0.367797 0.363107 0.388331 -0.056893 -0.032366 -0.012393 7 H 0.597689 -0.035521 -0.037909 0.005399 -0.006769 0.007077 8 H -0.035521 0.596294 -0.032383 -0.001971 0.000834 0.000153 9 C -0.037909 -0.032383 4.770414 0.367103 0.685018 -0.035280 10 H 0.005399 -0.001971 0.367103 0.610175 -0.047496 0.006121 11 C -0.006769 0.000834 0.685018 -0.047496 5.006995 0.368727 12 H 0.007077 0.000153 -0.035280 0.006121 0.368727 0.574893 13 H 0.000054 -0.000207 -0.024689 -0.008210 0.365376 -0.043777 14 C 0.000082 0.001658 -0.000045 0.000000 -0.000001 0.000000 15 H 0.000005 -0.000051 0.000002 0.000000 0.000000 0.000000 16 H 0.000020 0.000066 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000002 0.685018 -0.024689 -0.035280 2 H 0.000000 -0.047496 -0.008210 0.006121 3 C -0.000102 -0.032366 0.004904 -0.012393 4 H -0.000051 0.000834 -0.000207 0.000153 5 H 0.000005 -0.006769 0.000054 0.007077 6 C 0.004904 -0.001606 -0.000102 0.000191 7 H 0.000054 0.000082 0.000005 0.000020 8 H -0.000207 0.001658 -0.000051 0.000066 9 C -0.024689 -0.000045 0.000002 -0.000008 10 H -0.008210 0.000000 0.000000 0.000000 11 C 0.365376 -0.000001 0.000000 0.000000 12 H -0.043777 0.000000 0.000000 0.000000 13 H 0.568446 0.000000 0.000000 0.000000 14 C 0.000000 5.006995 0.365376 0.368727 15 H 0.000000 0.365376 0.568446 -0.043777 16 H 0.000000 0.368727 -0.043777 0.574893 Mulliken atomic charges: 1 1 C -0.041903 2 H 0.123965 3 C -0.301857 4 H 0.149973 5 H 0.137769 6 C -0.301857 7 H 0.137769 8 H 0.149973 9 C -0.041903 10 H 0.123965 11 C -0.340409 12 H 0.134211 13 H 0.138250 14 C -0.340409 15 H 0.138250 16 H 0.134211 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082063 2 H 0.000000 3 C -0.014115 4 H 0.000000 5 H 0.000000 6 C -0.014115 7 H 0.000000 8 H 0.000000 9 C 0.082063 10 H 0.000000 11 C -0.067948 12 H 0.000000 13 H 0.000000 14 C -0.067948 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9521 YY= -41.0037 ZZ= -35.7620 XY= 0.4431 XZ= -0.0141 YZ= 0.1079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2872 YY= -2.7644 ZZ= 2.4773 XY= 0.4431 XZ= -0.0141 YZ= 0.1079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -957.9886 YYYY= -162.1762 ZZZZ= -100.4508 XXXY= 120.5066 XXXZ= -0.5063 YYYX= 144.2006 YYYZ= -0.4877 ZZZX= 8.0152 ZZZY= -1.2174 XXYY= -216.9900 XXZZ= -176.2148 YYZZ= -44.1012 XXYZ= -0.4628 YYXZ= 3.4442 ZZXY= 39.1382 N-N= 2.114928909824D+02 E-N=-9.649527053104D+02 KE= 2.322234566961D+02 Symmetry AG KE= 1.176807695441D+02 Symmetry AU KE= 1.145426871519D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,3,B5,1,A4,2,D3,0 H,6,B6,3,A5,1,D4,0 H,6,B7,3,A6,1,D5,0 C,6,B8,3,A7,1,D6,0 H,9,B9,6,A8,3,D7,0 C,9,B10,6,A9,3,D8,0 H,11,B11,9,A10,6,D9,0 H,11,B12,9,A11,6,D10,0 C,1,B13,3,A12,6,D11,0 H,14,B14,1,A13,3,D12,0 H,14,B15,1,A14,3,D13,0 Variables: B1=1.0918713 B2=1.5041395 B3=1.09973254 B4=1.09798872 B5=1.54805705 B6=1.09798872 B7=1.09973254 B8=1.5041395 B9=1.0918713 B10=1.3334941 B11=1.08850509 B12=1.0868271 B13=1.3334941 B14=1.0868271 B15=1.08850509 A1=115.71333717 A2=109.77165071 A3=109.76343502 A4=112.66360305 A5=109.61727973 A6=108.19474555 A7=112.66360305 A8=115.71333717 A9=125.31146291 A10=121.6597276 A11=121.86189117 A12=125.31146291 A13=121.86189117 A14=121.6597276 D1=-59.91525549 D2=-176.81856722 D3=60.72674239 D4=-57.4631962 D5=58.45843453 D6=180. D7=-60.72674239 D8=118.47751567 D9=0.72552365 D10=-179.56518464 D11=-118.47751567 D12=179.56518464 D13=-0.72552365 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|17-Feb-2009|0||# opt b3 lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.01574292 25,-0.0160970318,-0.0086339317|H,-0.0184586334,-0.0445604559,1.0828629 275|C,1.3409368172,-0.0181442068,-0.6581349274|H,1.9129112351,0.861091 071,-0.3276772832|H,1.2313387003,0.0691997079,-1.7471429679|C,2.162972 0858,-1.2851728197,-0.3184628095|H,2.2725702027,-1.3725167344,0.770545 231|H,1.5909976679,-2.1644080974,-0.6489204536|C,3.5196518255,-1.28721 99947,-0.9679638052|H,3.5223675364,-1.2587565706,-2.0594606644|C,4.684 673397,-1.305357939,-0.3194252461|H,4.7330411731,-1.3322402876,0.76767 23677|H,5.6349862208,-1.2988035114,-0.8467351306|C,-1.180764494,0.0020 409125,-0.6571724907|H,-2.1310773179,-0.0045135151,-0.1298626063|H,-1. 2291322701,0.0289232611,-1.7442701045||Version=IA32W-G03RevE.01|State= 1-AG|HF=-234.6117011|RMSD=7.276e-009|RMSF=3.118e-005|Thermal=0.|Dipole =0.,0.,0.|PG=CI [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 6 minutes 46.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 18:49:10 2009.