Entering Link 1 = C:\G03W\l1.exe PID= 6980. 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 14-Dec-2009 ****************************************** %chk=FinalBoatOpt.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; -------------- Final Boat Opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.38136 B2 1.38141 B3 2.14074 B4 1.38141 B5 1.38136 B6 1.07394 B7 1.07636 B8 1.07636 B9 1.07422 B10 1.07394 B11 1.07422 B12 1.07392 B13 1.07424 B14 1.07424 B15 1.07392 A1 121.71907 A2 103.37595 A3 103.37595 A4 121.71907 A5 119.63252 A6 117.44021 A7 117.43971 A8 118.87257 A9 119.63252 A10 118.87257 A11 119.63501 A12 118.87112 A13 91.37092 A14 101.0553 D1 -64.74552 D2 0. D3 64.74552 D4 175.99343 D5 -93.89516 D6 -93.89831 D7 34.42615 D8 -175.99343 D9 -34.42615 D10 -175.97114 D11 34.41454 D12 120.14149 D13 -124.35584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1405 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4179 estimate D2E/DX2 ! ! R5 R(1,11) 2.5725 estimate D2E/DX2 ! ! R6 R(1,12) 1.0742 estimate D2E/DX2 ! ! R7 R(2,3) 1.3814 estimate D2E/DX2 ! ! R8 R(2,5) 2.7799 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.1407 estimate D2E/DX2 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0742 estimate D2E/DX2 ! ! R13 R(3,15) 2.418 estimate D2E/DX2 ! ! R14 R(3,16) 2.5725 estimate D2E/DX2 ! ! R15 R(4,5) 1.3814 estimate D2E/DX2 ! ! R16 R(4,13) 2.5725 estimate D2E/DX2 ! ! R17 R(4,14) 2.418 estimate D2E/DX2 ! ! R18 R(4,15) 1.0742 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3814 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.5725 estimate D2E/DX2 ! ! R23 R(6,10) 1.0742 estimate D2E/DX2 ! ! R24 R(6,11) 1.0739 estimate D2E/DX2 ! ! R25 R(6,12) 2.4179 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.6325 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.8726 estimate D2E/DX2 ! ! A3 A(7,1,12) 114.6857 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.7191 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4402 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4397 estimate D2E/DX2 ! ! A7 A(2,3,13) 119.635 estimate D2E/DX2 ! ! A8 A(2,3,14) 118.8711 estimate D2E/DX2 ! ! A9 A(13,3,14) 114.6992 estimate D2E/DX2 ! ! A10 A(5,4,15) 118.8711 estimate D2E/DX2 ! ! A11 A(5,4,16) 119.635 estimate D2E/DX2 ! ! A12 A(15,4,16) 114.6992 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.7191 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.4397 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.4402 estimate D2E/DX2 ! ! A16 A(5,6,10) 118.8726 estimate D2E/DX2 ! ! A17 A(5,6,11) 119.6325 estimate D2E/DX2 ! ! A18 A(10,6,11) 114.6857 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 175.9934 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 17.3497 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -34.4261 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 166.9301 estimate D2E/DX2 ! ! D5 D(1,2,3,13) -175.9711 estimate D2E/DX2 ! ! D6 D(1,2,3,14) 34.4145 estimate D2E/DX2 ! ! D7 D(8,2,3,13) -17.3273 estimate D2E/DX2 ! ! D8 D(8,2,3,14) -166.9416 estimate D2E/DX2 ! ! D9 D(15,4,5,6) -34.4145 estimate D2E/DX2 ! ! D10 D(15,4,5,9) 166.9416 estimate D2E/DX2 ! ! D11 D(16,4,5,6) 175.9711 estimate D2E/DX2 ! ! D12 D(16,4,5,9) 17.3273 estimate D2E/DX2 ! ! D13 D(4,5,6,10) 34.4261 estimate D2E/DX2 ! ! D14 D(4,5,6,11) -175.9934 estimate D2E/DX2 ! ! D15 D(9,5,6,10) -166.9301 estimate D2E/DX2 ! ! D16 D(9,5,6,11) -17.3497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 69 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 6 0 0.000000 0.000000 1.381364 3 6 0 1.175074 0.000000 2.107645 4 6 0 2.063502 -1.883614 1.612186 5 6 0 1.153680 -2.445992 0.737979 6 6 0 0.888318 -1.883382 -0.495398 7 1 0 -0.931204 -0.065223 -0.530995 8 1 0 -0.889668 -0.347874 1.877375 9 1 0 0.411695 -3.106980 1.151631 10 1 0 1.685721 -1.397089 -1.026072 11 1 0 0.128242 -2.311425 -1.121827 12 1 0 0.775933 0.531813 -0.518701 13 1 0 1.137233 -0.065582 3.178888 14 1 0 2.024312 0.531675 1.720196 15 1 0 2.934071 -1.397167 1.212840 16 1 0 2.196586 -2.311587 2.588107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381364 0.000000 3 C 2.413082 1.381406 0.000000 4 C 3.225707 2.803448 2.140744 0.000000 5 C 2.803296 2.779892 2.803448 1.381406 0.000000 6 C 2.140480 2.803296 3.225707 2.413082 1.381364 7 H 1.073942 2.128030 3.376845 4.107071 3.409560 8 H 2.106434 1.076361 2.106466 3.339167 3.142546 9 H 3.339022 3.142546 3.339167 2.106466 1.076361 10 H 2.417920 3.254115 3.468833 2.709212 2.120175 11 H 2.572475 3.409560 4.107071 3.376845 2.128030 12 H 1.074220 2.120175 2.709212 3.468833 3.254115 13 H 3.376822 2.128072 1.073915 2.572502 3.409495 14 H 2.709167 2.120218 1.074243 2.418020 3.254113 15 H 3.468693 3.254113 2.418020 1.074243 2.120218 16 H 4.106912 3.409495 2.572502 1.073915 2.128072 6 7 8 9 10 6 C 0.000000 7 H 2.572475 0.000000 8 H 3.339022 2.425255 0.000000 9 H 2.106434 3.726512 3.135748 0.000000 10 H 1.074220 2.977796 4.020384 3.047828 0.000000 11 H 1.073942 2.552828 3.726512 2.425255 1.808569 12 H 2.417920 1.808569 3.047828 4.020384 2.192214 13 H 4.106912 4.247548 2.425273 3.726429 4.444709 14 H 3.468693 3.762874 3.047883 4.020399 3.372945 15 H 2.709167 4.444704 4.020399 3.047883 2.563417 16 H 3.376822 4.955605 3.726429 2.425273 3.762922 11 12 13 14 15 11 H 0.000000 12 H 2.977796 0.000000 13 H 4.955605 3.762922 0.000000 14 H 4.444704 2.563417 1.808703 0.000000 15 H 3.762874 3.372945 2.977765 2.192146 0.000000 16 H 4.247548 4.444709 2.552604 2.977765 1.808703 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691417 -1.004701 1.070240 2 6 0 0.371313 -0.182169 1.389946 3 6 0 0.371313 1.161764 1.070372 4 6 0 0.371313 1.161764 -1.070372 5 6 0 0.371313 -0.182169 -1.389946 6 6 0 -0.691417 -1.004701 -1.070240 7 1 0 -0.629311 -2.056835 1.276414 8 1 0 1.324369 -0.649693 1.567874 9 1 0 1.324369 -0.649693 -1.567874 10 1 0 -1.686323 -0.600423 -1.096107 11 1 0 -0.629311 -2.056835 -1.276414 12 1 0 -1.686323 -0.600423 1.096107 13 1 0 1.241430 1.756561 1.276302 14 1 0 -0.557414 1.701027 1.096073 15 1 0 -0.557414 1.701027 -1.096073 16 1 0 1.241430 1.756561 -1.276302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343534 3.7576434 2.3793747 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" 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 228.8146903045 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -234.540471654 A.U. after 13 cycles Convg = 0.4668D-08 -V/T = 2.0087 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80355 -0.75962 -0.69098 -0.63899 Alpha occ. eigenvalues -- -0.56780 -0.52634 -0.48256 -0.45116 -0.43959 Alpha occ. eigenvalues -- -0.39949 -0.38165 -0.37374 -0.35308 -0.34420 Alpha occ. eigenvalues -- -0.33460 -0.23454 -0.20698 Alpha virt. eigenvalues -- 0.00105 0.02205 0.09749 0.11809 0.13193 Alpha virt. eigenvalues -- 0.14512 0.14691 0.17898 0.18961 0.19808 Alpha virt. eigenvalues -- 0.20294 0.23943 0.24196 0.26943 0.33069 Alpha virt. eigenvalues -- 0.36952 0.41469 0.48185 0.50541 0.54229 Alpha virt. eigenvalues -- 0.55704 0.55976 0.57931 0.61223 0.62063 Alpha virt. eigenvalues -- 0.64048 0.65000 0.67850 0.72207 0.74148 Alpha virt. eigenvalues -- 0.78743 0.80568 0.84661 0.86301 0.88313 Alpha virt. eigenvalues -- 0.88550 0.89234 0.90486 0.91755 0.93641 Alpha virt. eigenvalues -- 0.95239 0.96985 0.99361 1.02567 1.13122 Alpha virt. eigenvalues -- 1.15345 1.22128 1.24547 1.29313 1.42468 Alpha virt. eigenvalues -- 1.52178 1.55512 1.56344 1.63334 1.66377 Alpha virt. eigenvalues -- 1.73471 1.77657 1.82346 1.86837 1.91837 Alpha virt. eigenvalues -- 1.97174 2.03275 2.05911 2.07531 2.10022 Alpha virt. eigenvalues -- 2.10171 2.17855 2.19784 2.27078 2.27188 Alpha virt. eigenvalues -- 2.32422 2.33696 2.38863 2.52157 2.53132 Alpha virt. eigenvalues -- 2.59508 2.61013 2.77414 2.82977 2.87323 Alpha virt. eigenvalues -- 2.92592 4.14225 4.27747 4.31832 4.40345 Alpha virt. eigenvalues -- 4.43187 4.54724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096420 0.575918 -0.041929 -0.025097 -0.029031 0.108858 2 C 0.575918 4.717668 0.575983 -0.029023 -0.050000 -0.029031 3 C -0.041929 0.575983 5.096450 0.108695 -0.029023 -0.025097 4 C -0.025097 -0.029023 0.108695 5.096450 0.575983 -0.041929 5 C -0.029031 -0.050000 -0.029023 0.575983 4.717668 0.575918 6 C 0.108858 -0.029031 -0.025097 -0.041929 0.575918 5.096420 7 H 0.366583 -0.025935 0.005721 0.000256 0.000408 -0.008846 8 H -0.056232 0.380601 -0.056229 0.000436 -0.001399 0.000437 9 H 0.000437 -0.001399 0.000436 -0.056229 0.380601 -0.056232 10 H -0.014683 -0.001679 0.001409 -0.009732 -0.035272 0.372678 11 H -0.008846 0.000408 0.000256 0.005721 -0.025935 0.366583 12 H 0.372678 -0.035272 -0.009732 0.001409 -0.001679 -0.014683 13 H 0.005720 -0.025937 0.366580 -0.008843 0.000407 0.000256 14 H -0.009729 -0.035273 0.372682 -0.014668 -0.001679 0.001408 15 H 0.001408 -0.001679 -0.014668 0.372682 -0.035273 -0.009729 16 H 0.000256 0.000407 -0.008843 0.366580 -0.025937 0.005720 7 8 9 10 11 12 1 C 0.366583 -0.056232 0.000437 -0.014683 -0.008846 0.372678 2 C -0.025935 0.380601 -0.001399 -0.001679 0.000408 -0.035272 3 C 0.005721 -0.056229 0.000436 0.001409 0.000256 -0.009732 4 C 0.000256 0.000436 -0.056229 -0.009732 0.005721 0.001409 5 C 0.000408 -0.001399 0.380601 -0.035272 -0.025935 -0.001679 6 C -0.008846 0.000437 -0.056232 0.372678 0.366583 -0.014683 7 H 0.567299 -0.007540 0.000077 0.001113 -0.002163 -0.042054 8 H -0.007540 0.619762 -0.000457 -0.000072 0.000077 0.006189 9 H 0.000077 -0.000457 0.619762 0.006189 -0.007540 -0.000072 10 H 0.001113 -0.000072 0.006189 0.574888 -0.042054 -0.005131 11 H -0.002163 0.000077 -0.007540 -0.042054 0.567299 0.001113 12 H -0.042054 0.006189 -0.000072 -0.005131 0.001113 0.574888 13 H -0.000240 -0.007537 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006188 -0.000072 -0.000226 -0.000011 0.005318 15 H -0.000011 -0.000072 0.006188 0.005318 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007537 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009729 0.001408 0.000256 2 C -0.025937 -0.035273 -0.001679 0.000407 3 C 0.366580 0.372682 -0.014668 -0.008843 4 C -0.008843 -0.014668 0.372682 0.366580 5 C 0.000407 -0.001679 -0.035273 -0.025937 6 C 0.000256 0.001408 -0.009729 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007537 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006188 -0.007537 10 H -0.000011 -0.000226 0.005318 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005318 -0.000226 -0.000011 13 H 0.567286 -0.042045 0.001112 -0.002160 14 H -0.042045 0.574868 -0.005129 0.001112 15 H 0.001112 -0.005129 0.574868 -0.042045 16 H -0.002160 0.001112 -0.042045 0.567286 Mulliken atomic charges: 1 1 C -0.342731 2 C -0.015757 3 C -0.342690 4 C -0.342690 5 C -0.015757 6 C -0.342731 7 H 0.145387 8 H 0.115771 9 H 0.115771 10 H 0.147318 11 H 0.145387 12 H 0.147318 13 H 0.145390 14 H 0.147311 15 H 0.147311 16 H 0.145390 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050026 2 C 0.100014 3 C -0.049988 4 C -0.049988 5 C 0.100014 6 C -0.050026 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 585.6759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0505 Y= 0.0247 Z= 0.0000 Tot= 0.0563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4852 YY= -35.5238 ZZ= -42.6446 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3994 YY= 2.3608 ZZ= -4.7601 XY= -0.0242 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0113 YYY= -1.5994 ZZZ= 0.0000 XYY= 0.3954 XXY= 1.4117 XXZ= 0.0000 XZZ= 1.9492 YZZ= -0.9592 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.1157 YYYY= -270.7391 ZZZZ= -413.4908 XXXY= -43.9397 XXXZ= 0.0000 YYYX= -42.3722 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.7027 XXZZ= -83.3725 YYZZ= -108.0737 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9555 N-N= 2.288146903045D+02 E-N=-1.000049270513D+03 KE= 2.325254556665D+02 Symmetry A' KE= 1.161681627768D+02 Symmetry A" KE= 1.163572928897D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863523 -0.002721548 -0.002007858 2 6 -0.002394846 0.009544732 0.001377830 3 6 0.001273747 -0.002867855 0.001671441 4 6 -0.000938386 0.001822235 0.002905104 5 6 0.005665506 -0.007544554 -0.003117271 6 6 -0.002939389 0.001679632 -0.000850189 7 1 -0.008121924 0.000717339 -0.004915415 8 1 -0.008262605 -0.004023295 0.004626625 9 1 -0.007465952 -0.005712332 0.004182347 10 1 0.006687731 0.003643718 -0.004903540 11 1 -0.005744578 -0.004323031 -0.006241215 12 1 0.006103157 0.004883113 -0.004577535 13 1 -0.000083023 0.000737557 0.009506148 14 1 0.007068821 0.004924852 -0.002736573 15 1 0.007704892 0.003576276 -0.003091297 16 1 0.002310372 -0.004336838 0.008171398 ------------------------------------------------------------------- Cartesian Forces: Max 0.009544732 RMS 0.004893623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012420362 RMS 0.004975848 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01891 0.02156 0.02169 0.02172 0.02312 Eigenvalues --- 0.02327 0.02335 0.02350 0.02488 0.02510 Eigenvalues --- 0.02518 0.02627 0.02773 0.03242 0.04063 Eigenvalues --- 0.04143 0.13684 0.13801 0.14138 0.15459 Eigenvalues --- 0.15531 0.15812 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.18196 0.18529 0.33580 0.34179 Eigenvalues --- 0.34880 0.35562 0.36198 0.36438 0.36438 Eigenvalues --- 0.36700 0.36705 0.36738 0.46046 0.48292 Eigenvalues --- 0.48693 0.488501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.58816513D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03079090 RMS(Int)= 0.00026025 Iteration 2 RMS(Cart)= 0.00026433 RMS(Int)= 0.00007235 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 0.01242 0.00000 0.02547 0.02550 2.63590 R2 4.04492 -0.00170 0.00000 0.02931 0.02949 4.07441 R3 2.02946 0.00812 0.00000 0.02329 0.02327 2.05272 R4 4.56921 0.00085 0.00000 0.00119 0.00113 4.57033 R5 4.86127 0.00227 0.00000 0.05653 0.05656 4.91784 R6 2.02998 0.00864 0.00000 0.02428 0.02431 2.05429 R7 2.61048 0.01236 0.00000 0.02536 0.02539 2.63587 R8 5.25323 0.00486 0.00000 0.12778 0.12752 5.38076 R9 2.03403 0.01026 0.00000 0.02781 0.02781 2.06184 R10 4.04542 -0.00175 0.00000 0.02807 0.02824 4.07366 R11 2.02941 0.00814 0.00000 0.02334 0.02332 2.05273 R12 2.03003 0.00861 0.00000 0.02419 0.02421 2.05424 R13 4.56940 0.00085 0.00000 0.00191 0.00185 4.57124 R14 4.86132 0.00226 0.00000 0.05600 0.05603 4.91735 R15 2.61048 0.01236 0.00000 0.02536 0.02539 2.63587 R16 4.86132 0.00226 0.00000 0.05600 0.05603 4.91735 R17 4.56940 0.00085 0.00000 0.00191 0.00185 4.57124 R18 2.03003 0.00861 0.00000 0.02419 0.02421 2.05424 R19 2.02941 0.00814 0.00000 0.02334 0.02332 2.05273 R20 2.61040 0.01242 0.00000 0.02547 0.02550 2.63590 R21 2.03403 0.01026 0.00000 0.02781 0.02781 2.06184 R22 4.86127 0.00227 0.00000 0.05653 0.05656 4.91784 R23 2.02998 0.00864 0.00000 0.02428 0.02431 2.05429 R24 2.02946 0.00812 0.00000 0.02329 0.02327 2.05272 R25 4.56921 0.00085 0.00000 0.00119 0.00113 4.57033 A1 2.08798 0.00127 0.00000 0.00349 0.00350 2.09148 A2 2.07472 0.00015 0.00000 -0.00214 -0.00218 2.07254 A3 2.00164 -0.00087 0.00000 -0.00600 -0.00601 1.99563 A4 2.12440 0.00127 0.00000 0.00401 0.00378 2.12818 A5 2.04972 -0.00073 0.00000 -0.00623 -0.00628 2.04343 A6 2.04971 -0.00076 0.00000 -0.00641 -0.00647 2.04324 A7 2.08802 0.00125 0.00000 0.00318 0.00318 2.09121 A8 2.07469 0.00016 0.00000 -0.00227 -0.00231 2.07238 A9 2.00188 -0.00089 0.00000 -0.00636 -0.00638 1.99549 A10 2.07469 0.00016 0.00000 -0.00227 -0.00231 2.07238 A11 2.08802 0.00125 0.00000 0.00318 0.00318 2.09121 A12 2.00188 -0.00089 0.00000 -0.00636 -0.00638 1.99549 A13 2.12440 0.00127 0.00000 0.00401 0.00378 2.12818 A14 2.04971 -0.00076 0.00000 -0.00641 -0.00647 2.04324 A15 2.04972 -0.00073 0.00000 -0.00623 -0.00628 2.04343 A16 2.07472 0.00015 0.00000 -0.00214 -0.00218 2.07254 A17 2.08798 0.00127 0.00000 0.00349 0.00350 2.09148 A18 2.00164 -0.00087 0.00000 -0.00600 -0.00601 1.99563 D1 3.07166 -0.00099 0.00000 -0.01237 -0.01242 3.05924 D2 0.30281 -0.00015 0.00000 0.01514 0.01515 0.31795 D3 -0.60085 -0.00011 0.00000 -0.02373 -0.02381 -0.62466 D4 2.91348 0.00073 0.00000 0.00377 0.00376 2.91724 D5 -3.07128 0.00096 0.00000 0.01179 0.01184 -3.05944 D6 0.60065 0.00016 0.00000 0.02494 0.02501 0.62566 D7 -0.30242 0.00013 0.00000 -0.01568 -0.01569 -0.31811 D8 -2.91368 -0.00068 0.00000 -0.00252 -0.00251 -2.91619 D9 -0.60065 -0.00016 0.00000 -0.02494 -0.02501 -0.62566 D10 2.91368 0.00068 0.00000 0.00252 0.00251 2.91619 D11 3.07128 -0.00096 0.00000 -0.01179 -0.01184 3.05944 D12 0.30242 -0.00013 0.00000 0.01568 0.01569 0.31811 D13 0.60085 0.00011 0.00000 0.02373 0.02381 0.62466 D14 -3.07166 0.00099 0.00000 0.01237 0.01242 -3.05924 D15 -2.91348 -0.00073 0.00000 -0.00377 -0.00376 -2.91724 D16 -0.30281 0.00015 0.00000 -0.01514 -0.01515 -0.31795 Item Value Threshold Converged? Maximum Force 0.012420 0.000450 NO RMS Force 0.004976 0.000300 NO Maximum Displacement 0.093166 0.001800 NO RMS Displacement 0.030808 0.001200 NO Predicted change in Energy=-2.392136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012661 0.004983 -0.007933 2 6 0 -0.009420 0.032514 1.386651 3 6 0 1.175254 0.004691 2.122423 4 6 0 2.069885 -1.892074 1.623505 5 6 0 1.172266 -2.472856 0.727648 6 6 0 0.882134 -1.892130 -0.506942 7 1 0 -0.955196 -0.049501 -0.545157 8 1 0 -0.915895 -0.303909 1.892195 9 1 0 0.429458 -3.156281 1.141918 10 1 0 1.677088 -1.380868 -1.043978 11 1 0 0.121277 -2.331801 -1.145484 12 1 0 0.778680 0.523905 -0.542953 13 1 0 1.136553 -0.049836 3.206619 14 1 0 2.046037 0.524423 1.730877 15 1 0 2.945069 -1.381674 1.229504 16 1 0 2.212967 -2.332014 2.606324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394859 0.000000 3 C 2.439172 1.394843 0.000000 4 C 3.255367 2.843175 2.155690 0.000000 5 C 2.843381 2.847375 2.843175 1.394843 0.000000 6 C 2.156086 2.843381 3.255367 2.439172 1.394859 7 H 1.086255 2.152463 3.414343 4.153226 3.466810 8 H 2.126437 1.091079 2.126298 3.392542 3.228145 9 H 3.392818 3.228145 3.392542 2.126298 1.091079 10 H 2.418517 3.278706 3.492521 2.744283 2.141481 11 H 2.602407 3.466810 4.153226 3.414343 2.152463 12 H 1.087082 2.141481 2.744283 3.492521 3.278706 13 H 3.414241 2.152282 1.086256 2.602152 3.466641 14 H 2.744360 2.141347 1.087057 2.418999 3.279272 15 H 3.493169 3.279272 2.418999 1.087057 2.141347 16 H 4.153229 3.466641 2.602152 1.086256 2.152282 6 7 8 9 10 6 C 0.000000 7 H 2.602407 0.000000 8 H 3.392818 2.450909 0.000000 9 H 2.126437 3.796784 3.241746 0.000000 10 H 1.087082 2.991702 4.062575 3.080067 0.000000 11 H 1.086255 2.593855 3.796784 2.450909 1.826233 12 H 2.418517 1.826233 3.080067 4.062575 2.164792 13 H 4.153229 4.295490 2.450470 3.796442 4.486803 14 H 3.493169 3.810133 3.079805 4.062977 3.386159 15 H 2.744360 4.487335 4.062977 3.079805 2.603170 16 H 3.414241 5.017863 3.796442 2.450470 3.810058 11 12 13 14 15 11 H 0.000000 12 H 2.991702 0.000000 13 H 5.017863 3.810058 0.000000 14 H 4.487335 2.603170 1.826130 0.000000 15 H 3.810133 3.386159 2.992241 2.166296 0.000000 16 H 4.295490 4.486803 2.593715 2.992241 1.826130 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367511 1.175969 1.078043 2 6 0 -0.367511 -0.175387 1.423687 3 6 0 0.682922 -1.025428 1.077845 4 6 0 0.682922 -1.025428 -1.077845 5 6 0 -0.367511 -0.175387 -1.423687 6 6 0 -0.367511 1.175969 -1.078043 7 1 0 -1.236610 1.789733 1.296927 8 1 0 -1.335960 -0.637640 1.620873 9 1 0 -1.335960 -0.637640 -1.620873 10 1 0 0.575509 1.716748 -1.082396 11 1 0 -1.236610 1.789733 -1.296927 12 1 0 0.575509 1.716748 1.082396 13 1 0 0.613125 -2.087084 1.296857 14 1 0 1.696535 -0.632677 1.083148 15 1 0 1.696535 -0.632677 -1.083148 16 1 0 0.613125 -2.087084 -1.296857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4509307 3.6635895 2.3178106 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" 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 226.2975720835 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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) = -234.542772143 A.U. after 15 cycles Convg = 0.4650D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931721 0.000587827 0.000456520 2 6 -0.000851500 0.000403600 0.000417980 3 6 0.000094340 0.000687596 -0.000944647 4 6 0.000382542 0.000076560 -0.001105372 5 6 -0.000183136 -0.001013443 0.000045247 6 6 0.001127777 0.000172155 0.000347184 7 1 -0.000732670 0.000926278 0.000096534 8 1 -0.000024580 -0.000250988 -0.000024255 9 1 -0.000204075 0.000129570 0.000075846 10 1 0.000270433 -0.001264332 -0.000303405 11 1 0.000214735 -0.001082376 -0.000431815 12 1 -0.000804376 0.001014441 0.000295995 13 1 -0.000461245 0.000910881 0.000577284 14 1 -0.000619880 0.000953339 0.000501050 15 1 0.000386143 -0.001179598 -0.000059990 16 1 0.000473771 -0.001071509 0.000055844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264332 RMS 0.000645841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001107201 RMS 0.000474055 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.62D-01 RLast= 2.09D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01891 0.02117 0.02173 0.02175 0.02312 Eigenvalues --- 0.02327 0.02335 0.02367 0.02453 0.02520 Eigenvalues --- 0.02531 0.02674 0.02801 0.03278 0.04090 Eigenvalues --- 0.04238 0.13349 0.13582 0.13758 0.15389 Eigenvalues --- 0.15469 0.15789 0.15856 0.16000 0.16000 Eigenvalues --- 0.16000 0.18172 0.18397 0.33692 0.34281 Eigenvalues --- 0.34609 0.35594 0.36246 0.36438 0.36700 Eigenvalues --- 0.36705 0.36738 0.37612 0.46111 0.48393 Eigenvalues --- 0.48688 0.488501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71712923D-04. Quartic linear search produced a step of 0.01566. Iteration 1 RMS(Cart)= 0.01483695 RMS(Int)= 0.00014097 Iteration 2 RMS(Cart)= 0.00013603 RMS(Int)= 0.00006069 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 -0.00013 0.00040 0.00128 0.00169 2.63759 R2 4.07441 0.00012 0.00046 0.00879 0.00929 4.08370 R3 2.05272 0.00022 0.00036 0.00217 0.00252 2.05525 R4 4.57033 0.00111 0.00002 0.04499 0.04499 4.61532 R5 4.91784 0.00055 0.00089 0.02708 0.02798 4.94582 R6 2.05429 -0.00075 0.00038 -0.00053 -0.00014 2.05414 R7 2.63587 -0.00004 0.00040 0.00146 0.00187 2.63774 R8 5.38076 -0.00027 0.00200 -0.00776 -0.00583 5.37493 R9 2.06184 0.00009 0.00044 0.00191 0.00235 2.06419 R10 4.07366 0.00016 0.00044 0.00973 0.01020 4.08387 R11 2.05273 0.00022 0.00037 0.00216 0.00252 2.05524 R12 2.05424 -0.00071 0.00038 -0.00041 -0.00002 2.05422 R13 4.57124 0.00108 0.00003 0.04344 0.04346 4.61471 R14 4.91735 0.00056 0.00088 0.02753 0.02842 4.94577 R15 2.63587 -0.00004 0.00040 0.00146 0.00187 2.63774 R16 4.91735 0.00056 0.00088 0.02753 0.02842 4.94577 R17 4.57124 0.00108 0.00003 0.04344 0.04346 4.61471 R18 2.05424 -0.00071 0.00038 -0.00041 -0.00002 2.05422 R19 2.05273 0.00022 0.00037 0.00216 0.00252 2.05524 R20 2.63590 -0.00013 0.00040 0.00128 0.00169 2.63759 R21 2.06184 0.00009 0.00044 0.00191 0.00235 2.06419 R22 4.91784 0.00055 0.00089 0.02708 0.02798 4.94582 R23 2.05429 -0.00075 0.00038 -0.00053 -0.00014 2.05414 R24 2.05272 0.00022 0.00036 0.00217 0.00252 2.05525 R25 4.57033 0.00111 0.00002 0.04499 0.04499 4.61532 A1 2.09148 -0.00053 0.00005 -0.00684 -0.00690 2.08458 A2 2.07254 0.00013 -0.00003 -0.00278 -0.00295 2.06959 A3 1.99563 0.00001 -0.00009 -0.00407 -0.00431 1.99133 A4 2.12818 -0.00062 0.00006 -0.00263 -0.00261 2.12557 A5 2.04343 0.00026 -0.00010 0.00051 0.00043 2.04386 A6 2.04324 0.00031 -0.00010 0.00085 0.00076 2.04399 A7 2.09121 -0.00050 0.00005 -0.00644 -0.00649 2.08471 A8 2.07238 0.00015 -0.00004 -0.00250 -0.00266 2.06972 A9 1.99549 0.00000 -0.00010 -0.00389 -0.00411 1.99138 A10 2.07238 0.00015 -0.00004 -0.00250 -0.00266 2.06972 A11 2.09121 -0.00050 0.00005 -0.00644 -0.00649 2.08471 A12 1.99549 0.00000 -0.00010 -0.00389 -0.00411 1.99138 A13 2.12818 -0.00062 0.00006 -0.00263 -0.00261 2.12557 A14 2.04324 0.00031 -0.00010 0.00085 0.00076 2.04399 A15 2.04343 0.00026 -0.00010 0.00051 0.00043 2.04386 A16 2.07254 0.00013 -0.00003 -0.00278 -0.00295 2.06959 A17 2.09148 -0.00053 0.00005 -0.00684 -0.00690 2.08458 A18 1.99563 0.00001 -0.00009 -0.00407 -0.00431 1.99133 D1 3.05924 0.00046 -0.00019 0.01666 0.01641 3.07565 D2 0.31795 0.00052 0.00024 0.01998 0.02018 0.33814 D3 -0.62466 -0.00034 -0.00037 -0.01219 -0.01255 -0.63721 D4 2.91724 -0.00028 0.00006 -0.00887 -0.00878 2.90846 D5 -3.05944 -0.00043 0.00019 -0.01631 -0.01607 -3.07551 D6 0.62566 0.00029 0.00039 0.01068 0.01107 0.63673 D7 -0.31811 -0.00051 -0.00025 -0.01970 -0.01992 -0.33802 D8 -2.91619 0.00021 -0.00004 0.00729 0.00722 -2.90897 D9 -0.62566 -0.00029 -0.00039 -0.01068 -0.01107 -0.63673 D10 2.91619 -0.00021 0.00004 -0.00729 -0.00722 2.90897 D11 3.05944 0.00043 -0.00019 0.01631 0.01607 3.07551 D12 0.31811 0.00051 0.00025 0.01970 0.01992 0.33802 D13 0.62466 0.00034 0.00037 0.01219 0.01255 0.63721 D14 -3.05924 -0.00046 0.00019 -0.01666 -0.01641 -3.07565 D15 -2.91724 0.00028 -0.00006 0.00887 0.00878 -2.90846 D16 -0.31795 -0.00052 -0.00024 -0.01998 -0.02018 -0.33814 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.041780 0.001800 NO RMS Displacement 0.014883 0.001200 NO Predicted change in Energy=-1.877543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012280 0.007980 -0.008027 2 6 0 -0.011149 0.029706 1.387556 3 6 0 1.175465 0.007896 2.122278 4 6 0 2.072336 -1.893619 1.622111 5 6 0 1.169255 -2.472948 0.729268 6 6 0 0.884554 -1.893457 -0.508174 7 1 0 -0.959204 -0.036231 -0.541160 8 1 0 -0.915156 -0.319594 1.891465 9 1 0 0.418346 -3.146842 1.147796 10 1 0 1.688771 -1.401612 -1.049382 11 1 0 0.129108 -2.343634 -1.148090 12 1 0 0.770151 0.546014 -0.537086 13 1 0 1.131275 -0.036511 3.208060 14 1 0 2.037124 0.545525 1.734764 15 1 0 2.955384 -1.401339 1.222668 16 1 0 2.219516 -2.343763 2.601169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395753 0.000000 3 C 2.439045 1.395832 0.000000 4 C 3.258689 2.845190 2.161089 0.000000 5 C 2.845107 2.844289 2.845190 1.395832 0.000000 6 C 2.161000 2.845107 3.258689 2.439045 1.395753 7 H 1.087590 2.150140 3.413600 4.161715 3.475905 8 H 2.128512 1.092320 2.128667 3.387509 3.214406 9 H 3.387369 3.214406 3.387509 2.128667 1.092320 10 H 2.442323 3.298040 3.508507 2.743368 2.140386 11 H 2.617216 3.475905 4.161715 3.413600 2.150140 12 H 1.087006 2.140386 2.743368 3.508507 3.298040 13 H 3.413637 2.150291 1.087588 2.617190 3.475929 14 H 2.743416 2.140571 1.087045 2.441998 3.297787 15 H 3.508250 3.297787 2.441998 1.087045 2.140571 16 H 4.161672 3.475929 2.617190 1.087588 2.150291 6 7 8 9 10 6 C 0.000000 7 H 2.617216 0.000000 8 H 3.387369 2.449469 0.000000 9 H 2.128512 3.798173 3.213192 0.000000 10 H 1.087006 3.022305 4.074283 3.080162 0.000000 11 H 1.087590 2.622384 3.798173 2.449469 1.824746 12 H 2.442323 1.824746 3.080162 4.074283 2.213494 13 H 4.161672 4.292640 2.449784 3.798304 4.505565 14 H 3.508250 3.807394 3.080413 4.074131 3.415283 15 H 2.743416 4.505398 4.074131 3.080413 2.601253 16 H 3.413637 5.030229 3.798304 2.449784 3.807343 11 12 13 14 15 11 H 0.000000 12 H 3.022305 0.000000 13 H 5.030229 3.807343 0.000000 14 H 4.505398 2.601253 1.824810 0.000000 15 H 3.807394 3.415283 3.021905 2.212628 0.000000 16 H 4.292640 4.505565 2.622213 3.021905 1.824810 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687683 -1.022451 1.080500 2 6 0 0.369777 -0.177948 1.422144 3 6 0 0.369777 1.175439 1.080545 4 6 0 0.369777 1.175439 -1.080545 5 6 0 0.369777 -0.177948 -1.422144 6 6 0 -0.687683 -1.022451 -1.080500 7 1 0 -0.620627 -2.083175 1.311192 8 1 0 1.339920 -0.644812 1.606596 9 1 0 1.339920 -0.644812 -1.606596 10 1 0 -1.699353 -0.625694 -1.106747 11 1 0 -0.620627 -2.083175 -1.311192 12 1 0 -1.699353 -0.625694 1.106747 13 1 0 1.240445 1.785050 1.311106 14 1 0 -0.571611 1.718387 1.106314 15 1 0 -0.571611 1.718387 -1.106314 16 1 0 1.240445 1.785050 -1.311106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471201 3.6485689 2.3137116 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" 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 226.0377142207 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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) = -234.542954668 A.U. after 15 cycles Convg = 0.4432D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897476 0.001274279 0.000868163 2 6 -0.000156559 -0.000086829 0.000128069 3 6 -0.001176220 0.001118571 0.000211767 4 6 0.000086543 -0.001558699 -0.000492451 5 6 -0.000141441 -0.000118881 0.000119638 6 6 0.000509082 -0.001707858 0.000083753 7 1 0.000128931 0.000042733 0.000096947 8 1 0.000661896 0.000183425 -0.000333147 9 1 0.000503858 0.000518493 -0.000245012 10 1 0.000011121 0.000250717 -0.000016618 11 1 0.000134352 0.000031241 0.000093924 12 1 0.000187202 -0.000122604 -0.000114815 13 1 -0.000017807 0.000062515 -0.000161346 14 1 0.000132695 -0.000060745 -0.000061366 15 1 0.000030834 0.000155216 -0.000004561 16 1 0.000002989 0.000018426 -0.000172943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707858 RMS 0.000525996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000760130 RMS 0.000287366 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.72D-01 RLast= 1.23D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01638 0.01891 0.02176 0.02177 0.02312 Eigenvalues --- 0.02327 0.02331 0.02335 0.02480 0.02540 Eigenvalues --- 0.02544 0.02739 0.02847 0.03384 0.04156 Eigenvalues --- 0.05108 0.13399 0.13544 0.13806 0.15375 Eigenvalues --- 0.15459 0.15783 0.15856 0.16000 0.16000 Eigenvalues --- 0.16000 0.18224 0.18641 0.33593 0.34213 Eigenvalues --- 0.35023 0.35550 0.36438 0.36700 0.36705 Eigenvalues --- 0.36738 0.37197 0.37704 0.46156 0.48687 Eigenvalues --- 0.48850 0.501501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97502078D-05. Quartic linear search produced a step of -0.01339. Iteration 1 RMS(Cart)= 0.00378592 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 -0.00058 -0.00002 -0.00080 -0.00082 2.63677 R2 4.08370 0.00063 -0.00012 0.01480 0.01468 4.09838 R3 2.05525 -0.00032 -0.00003 -0.00027 -0.00030 2.05494 R4 4.61532 0.00002 -0.00060 0.00523 0.00463 4.61995 R5 4.94582 0.00026 -0.00037 0.01438 0.01400 4.95983 R6 2.05414 0.00012 0.00000 0.00048 0.00049 2.05463 R7 2.63774 -0.00066 -0.00003 -0.00093 -0.00095 2.63679 R8 5.37493 0.00048 0.00008 0.01673 0.01681 5.39174 R9 2.06419 -0.00076 -0.00003 -0.00159 -0.00162 2.06256 R10 4.08387 0.00057 -0.00014 0.01350 0.01337 4.09723 R11 2.05524 -0.00031 -0.00003 -0.00024 -0.00028 2.05497 R12 2.05422 0.00007 0.00000 0.00036 0.00036 2.05458 R13 4.61471 0.00005 -0.00058 0.00649 0.00591 4.62061 R14 4.94577 0.00025 -0.00038 0.01371 0.01333 4.95911 R15 2.63774 -0.00066 -0.00003 -0.00093 -0.00095 2.63679 R16 4.94577 0.00025 -0.00038 0.01371 0.01333 4.95911 R17 4.61471 0.00005 -0.00058 0.00649 0.00591 4.62061 R18 2.05422 0.00007 0.00000 0.00036 0.00036 2.05458 R19 2.05524 -0.00031 -0.00003 -0.00024 -0.00028 2.05497 R20 2.63759 -0.00058 -0.00002 -0.00080 -0.00082 2.63677 R21 2.06419 -0.00076 -0.00003 -0.00159 -0.00162 2.06256 R22 4.94582 0.00026 -0.00037 0.01438 0.01400 4.95983 R23 2.05414 0.00012 0.00000 0.00048 0.00049 2.05463 R24 2.05525 -0.00032 -0.00003 -0.00027 -0.00030 2.05494 R25 4.61532 0.00002 -0.00060 0.00523 0.00463 4.61995 A1 2.08458 0.00012 0.00009 0.00041 0.00050 2.08508 A2 2.06959 0.00011 0.00004 0.00105 0.00109 2.07068 A3 1.99133 -0.00003 0.00006 0.00032 0.00037 1.99170 A4 2.12557 0.00009 0.00004 0.00008 0.00011 2.12568 A5 2.04386 -0.00002 -0.00001 0.00000 -0.00001 2.04385 A6 2.04399 -0.00007 -0.00001 -0.00029 -0.00030 2.04369 A7 2.08471 0.00009 0.00009 0.00003 0.00012 2.08483 A8 2.06972 0.00009 0.00004 0.00070 0.00073 2.07045 A9 1.99138 -0.00003 0.00006 0.00002 0.00008 1.99146 A10 2.06972 0.00009 0.00004 0.00070 0.00073 2.07045 A11 2.08471 0.00009 0.00009 0.00003 0.00012 2.08483 A12 1.99138 -0.00003 0.00006 0.00002 0.00008 1.99146 A13 2.12557 0.00009 0.00004 0.00008 0.00011 2.12568 A14 2.04399 -0.00007 -0.00001 -0.00029 -0.00030 2.04369 A15 2.04386 -0.00002 -0.00001 0.00000 -0.00001 2.04385 A16 2.06959 0.00011 0.00004 0.00105 0.00109 2.07068 A17 2.08458 0.00012 0.00009 0.00041 0.00050 2.08508 A18 1.99133 -0.00003 0.00006 0.00032 0.00037 1.99170 D1 3.07565 -0.00015 -0.00022 -0.00006 -0.00029 3.07537 D2 0.33814 -0.00014 -0.00027 0.00060 0.00033 0.33847 D3 -0.63721 0.00021 0.00017 0.00340 0.00356 -0.63365 D4 2.90846 0.00022 0.00012 0.00406 0.00418 2.91264 D5 -3.07551 0.00012 0.00022 -0.00045 -0.00023 -3.07574 D6 0.63673 -0.00015 -0.00015 -0.00187 -0.00202 0.63471 D7 -0.33802 0.00012 0.00027 -0.00105 -0.00079 -0.33881 D8 -2.90897 -0.00015 -0.00010 -0.00247 -0.00257 -2.91154 D9 -0.63673 0.00015 0.00015 0.00187 0.00202 -0.63471 D10 2.90897 0.00015 0.00010 0.00247 0.00257 2.91154 D11 3.07551 -0.00012 -0.00022 0.00045 0.00023 3.07574 D12 0.33802 -0.00012 -0.00027 0.00105 0.00079 0.33881 D13 0.63721 -0.00021 -0.00017 -0.00340 -0.00356 0.63365 D14 -3.07565 0.00015 0.00022 0.00006 0.00029 -3.07537 D15 -2.90846 -0.00022 -0.00012 -0.00406 -0.00418 -2.91264 D16 -0.33814 0.00014 0.00027 -0.00060 -0.00033 -0.33847 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.010012 0.001800 NO RMS Displacement 0.003785 0.001200 NO Predicted change in Energy=-2.496484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014148 0.011137 -0.006601 2 6 0 -0.012804 0.033724 1.388534 3 6 0 1.173368 0.010743 2.122979 4 6 0 2.073175 -1.896997 1.621174 5 6 0 1.171293 -2.476758 0.728187 6 6 0 0.885909 -1.897134 -0.508545 7 1 0 -0.960786 -0.032357 -0.539976 8 1 0 -0.916299 -0.314296 1.892384 9 1 0 0.421643 -3.150956 1.146240 10 1 0 1.688126 -1.400530 -1.048893 11 1 0 0.131127 -2.347396 -1.148915 12 1 0 0.770613 0.544751 -0.537213 13 1 0 1.129275 -0.032695 3.208657 14 1 0 2.036895 0.545219 1.734726 15 1 0 2.955003 -1.401323 1.222715 16 1 0 2.221106 -2.347559 2.599764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395318 0.000000 3 C 2.438300 1.395328 0.000000 4 C 3.263058 2.851861 2.168163 0.000000 5 C 2.852158 2.853184 2.851861 1.395328 0.000000 6 C 2.168767 2.852158 3.263058 2.438300 1.395318 7 H 1.087430 2.149927 3.412887 4.165618 3.482685 8 H 2.127422 1.091461 2.127330 3.393442 3.223296 9 H 3.393787 3.223296 3.393442 2.127330 1.091461 10 H 2.444773 3.300197 3.509621 2.742991 2.140886 11 H 2.624626 3.482685 4.165618 3.412887 2.149927 12 H 1.087264 2.140886 2.742991 3.509621 3.300197 13 H 3.412802 2.149791 1.087441 2.624246 3.482519 14 H 2.743035 2.140734 1.087236 2.445123 3.300717 15 H 3.510288 3.300717 2.445123 1.087236 2.140734 16 H 4.165687 3.482519 2.624246 1.087441 2.149791 6 7 8 9 10 6 C 0.000000 7 H 2.624626 0.000000 8 H 3.393787 2.449049 0.000000 9 H 2.127422 3.805272 3.223889 0.000000 10 H 1.087264 3.024505 4.076033 3.080029 0.000000 11 H 1.087430 2.631062 3.805272 2.449049 1.825049 12 H 2.444773 1.825049 3.080029 4.076033 2.210829 13 H 4.165687 4.291923 2.448723 3.804978 4.506663 14 H 3.510288 3.807093 3.079769 4.076403 3.414105 15 H 2.743035 4.507167 4.076403 3.079769 2.600996 16 H 3.412802 5.034140 3.804978 2.448723 3.807049 11 12 13 14 15 11 H 0.000000 12 H 3.024505 0.000000 13 H 5.034140 3.807049 0.000000 14 H 4.507167 2.600996 1.824892 0.000000 15 H 3.807093 3.414105 3.024961 2.212261 0.000000 16 H 4.291923 4.506663 2.630863 3.024961 1.824892 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369481 1.175091 1.084384 2 6 0 -0.369481 -0.177612 1.426592 3 6 0 0.686798 -1.022539 1.084081 4 6 0 0.686798 -1.022539 -1.084081 5 6 0 -0.369481 -0.177612 -1.426592 6 6 0 -0.369481 1.175091 -1.084384 7 1 0 -1.239350 1.785340 1.315531 8 1 0 -1.338875 -0.643667 1.611944 9 1 0 -1.338875 -0.643667 -1.611944 10 1 0 0.572311 1.717979 -1.105415 11 1 0 -1.239350 1.785340 -1.315531 12 1 0 0.572311 1.717979 1.105415 13 1 0 0.619879 -2.082976 1.315432 14 1 0 1.699024 -0.626312 1.106131 15 1 0 1.699024 -0.626312 -1.106131 16 1 0 0.619879 -2.082976 -1.315432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4500702 3.6291989 2.3061913 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" 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 225.8589414943 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.542991978 A.U. after 13 cycles Convg = 0.3369D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570558 0.001183678 0.000380668 2 6 0.000325310 -0.000847076 -0.000251816 3 6 -0.000601409 0.001281483 0.000390424 4 6 0.000616651 -0.001301008 -0.000288865 5 6 -0.000453761 0.000804682 0.000182657 6 6 0.000563572 -0.001220866 -0.000251814 7 1 0.000064845 -0.000018856 0.000016273 8 1 0.000115993 0.000139931 -0.000102263 9 1 0.000158588 0.000049624 -0.000126017 10 1 -0.000083244 0.000007842 0.000078111 11 1 0.000031863 0.000051071 0.000034667 12 1 -0.000033837 -0.000096909 0.000050557 13 1 0.000019652 -0.000040314 -0.000065552 14 1 0.000002785 -0.000166120 -0.000040620 15 1 -0.000127299 0.000109679 0.000031925 16 1 -0.000029152 0.000063159 -0.000038335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301008 RMS 0.000456965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452110 RMS 0.000164687 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.49D+00 RLast= 4.04D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00671 0.01891 0.02176 0.02179 0.02312 Eigenvalues --- 0.02327 0.02335 0.02342 0.02480 0.02538 Eigenvalues --- 0.02543 0.02843 0.03373 0.03803 0.03927 Eigenvalues --- 0.04764 0.13388 0.13558 0.13815 0.15374 Eigenvalues --- 0.15483 0.15765 0.15790 0.16000 0.16000 Eigenvalues --- 0.16000 0.18230 0.18849 0.33627 0.34224 Eigenvalues --- 0.34702 0.35566 0.36438 0.36700 0.36705 Eigenvalues --- 0.36738 0.36922 0.38514 0.46165 0.48581 Eigenvalues --- 0.48850 0.496411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.00316902D-05. Quartic linear search produced a step of 1.07260. Iteration 1 RMS(Cart)= 0.00746110 RMS(Int)= 0.00002795 Iteration 2 RMS(Cart)= 0.00003160 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 -0.00025 -0.00088 -0.00043 -0.00131 2.63546 R2 4.09838 0.00041 0.01574 0.02400 0.03973 4.13811 R3 2.05494 -0.00014 -0.00032 0.00029 -0.00004 2.05491 R4 4.61995 0.00013 0.00497 0.02025 0.02522 4.64517 R5 4.95983 0.00014 0.01502 0.02006 0.03508 4.99491 R6 2.05463 -0.00016 0.00052 -0.00023 0.00029 2.05492 R7 2.63679 -0.00014 -0.00102 0.00002 -0.00100 2.63579 R8 5.39174 -0.00015 0.01803 -0.00485 0.01317 5.40491 R9 2.06256 -0.00019 -0.00174 -0.00049 -0.00224 2.06032 R10 4.09723 0.00045 0.01434 0.02564 0.03996 4.13720 R11 2.05497 -0.00015 -0.00030 0.00025 -0.00005 2.05492 R12 2.05458 -0.00011 0.00039 0.00007 0.00046 2.05504 R13 4.62061 0.00009 0.00633 0.01639 0.02273 4.64334 R14 4.95911 0.00015 0.01430 0.02065 0.03496 4.99406 R15 2.63679 -0.00014 -0.00102 0.00002 -0.00100 2.63579 R16 4.95911 0.00015 0.01430 0.02065 0.03496 4.99406 R17 4.62061 0.00009 0.00633 0.01639 0.02273 4.64334 R18 2.05458 -0.00011 0.00039 0.00007 0.00046 2.05504 R19 2.05497 -0.00015 -0.00030 0.00025 -0.00005 2.05492 R20 2.63677 -0.00025 -0.00088 -0.00043 -0.00131 2.63546 R21 2.06256 -0.00019 -0.00174 -0.00049 -0.00224 2.06032 R22 4.95983 0.00014 0.01502 0.02006 0.03508 4.99491 R23 2.05463 -0.00016 0.00052 -0.00023 0.00029 2.05492 R24 2.05494 -0.00014 -0.00032 0.00029 -0.00004 2.05491 R25 4.61995 0.00013 0.00497 0.02025 0.02522 4.64517 A1 2.08508 0.00011 0.00054 0.00140 0.00192 2.08700 A2 2.07068 0.00005 0.00117 0.00192 0.00306 2.07374 A3 1.99170 -0.00002 0.00040 0.00089 0.00125 1.99295 A4 2.12568 0.00020 0.00012 0.00268 0.00278 2.12845 A5 2.04385 -0.00009 -0.00001 0.00042 0.00039 2.04424 A6 2.04369 -0.00004 -0.00032 0.00111 0.00077 2.04447 A7 2.08483 0.00013 0.00013 0.00217 0.00227 2.08710 A8 2.07045 0.00007 0.00079 0.00257 0.00333 2.07378 A9 1.99146 -0.00001 0.00008 0.00153 0.00157 1.99302 A10 2.07045 0.00007 0.00079 0.00257 0.00333 2.07378 A11 2.08483 0.00013 0.00013 0.00217 0.00227 2.08710 A12 1.99146 -0.00001 0.00008 0.00153 0.00157 1.99302 A13 2.12568 0.00020 0.00012 0.00268 0.00278 2.12845 A14 2.04369 -0.00004 -0.00032 0.00111 0.00077 2.04447 A15 2.04385 -0.00009 -0.00001 0.00042 0.00039 2.04424 A16 2.07068 0.00005 0.00117 0.00192 0.00306 2.07374 A17 2.08508 0.00011 0.00054 0.00140 0.00192 2.08700 A18 1.99170 -0.00002 0.00040 0.00089 0.00125 1.99295 D1 3.07537 -0.00004 -0.00031 0.00600 0.00568 3.08105 D2 0.33847 -0.00019 0.00035 -0.00584 -0.00550 0.33297 D3 -0.63365 0.00024 0.00382 0.01430 0.01813 -0.61551 D4 2.91264 0.00008 0.00448 0.00246 0.00695 2.91959 D5 -3.07574 0.00006 -0.00025 -0.00529 -0.00552 -3.08127 D6 0.63471 -0.00029 -0.00217 -0.01769 -0.01986 0.61484 D7 -0.33881 0.00021 -0.00084 0.00640 0.00557 -0.33323 D8 -2.91154 -0.00014 -0.00276 -0.00600 -0.00876 -2.92031 D9 -0.63471 0.00029 0.00217 0.01769 0.01986 -0.61484 D10 2.91154 0.00014 0.00276 0.00600 0.00876 2.92031 D11 3.07574 -0.00006 0.00025 0.00529 0.00552 3.08127 D12 0.33881 -0.00021 0.00084 -0.00640 -0.00557 0.33323 D13 0.63365 -0.00024 -0.00382 -0.01430 -0.01813 0.61551 D14 -3.07537 0.00004 0.00031 -0.00600 -0.00568 -3.08105 D15 -2.91264 -0.00008 -0.00448 -0.00246 -0.00695 -2.91959 D16 -0.33847 0.00019 -0.00035 0.00584 0.00550 -0.33297 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.017631 0.001800 NO RMS Displacement 0.007461 0.001200 NO Predicted change in Energy=-4.568215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018625 0.020422 -0.004506 2 6 0 -0.015592 0.035976 1.390031 3 6 0 1.169249 0.020073 2.125807 4 6 0 2.077832 -1.906274 1.619108 5 6 0 1.171398 -2.480639 0.728070 6 6 0 0.890158 -1.906348 -0.511317 7 1 0 -0.964745 -0.023519 -0.538720 8 1 0 -0.918086 -0.312167 1.893026 9 1 0 0.422150 -3.153690 1.145603 10 1 0 1.690227 -1.404096 -1.049934 11 1 0 0.135229 -2.355645 -1.152154 12 1 0 0.769186 0.548665 -0.536288 13 1 0 1.126416 -0.023925 3.211487 14 1 0 2.036101 0.547784 1.735038 15 1 0 2.956416 -1.403436 1.221796 16 1 0 2.226181 -2.355610 2.598169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394627 0.000000 3 C 2.439114 1.394800 0.000000 4 C 3.277715 2.864827 2.189310 0.000000 5 C 2.864984 2.860156 2.864827 1.394800 0.000000 6 C 2.189792 2.864984 3.277715 2.439114 1.394627 7 H 1.087409 2.150468 3.414020 4.178308 3.493609 8 H 2.126094 1.090277 2.126390 3.404663 3.228829 9 H 3.404706 3.228829 3.404663 2.126390 1.090277 10 H 2.458119 3.307122 3.519234 2.743394 2.142295 11 H 2.643192 3.493609 4.178308 3.414020 2.150468 12 H 1.087418 2.142295 2.743394 3.519234 3.307122 13 H 3.414044 2.150691 1.087415 2.642745 3.493541 14 H 2.743360 2.142527 1.087480 2.457149 3.306515 15 H 3.518815 3.306515 2.457149 1.087480 2.142527 16 H 4.178349 3.493541 2.642745 1.087415 2.150691 6 7 8 9 10 6 C 0.000000 7 H 2.643192 0.000000 8 H 3.404706 2.449263 0.000000 9 H 2.126094 3.815547 3.229416 0.000000 10 H 1.087418 3.035821 4.081253 3.080501 0.000000 11 H 1.087409 2.650482 3.815547 2.449263 1.825901 12 H 2.458119 1.825901 3.080501 4.081253 2.219330 13 H 4.178349 4.293833 2.449777 3.815665 4.514694 14 H 3.518815 3.808076 3.080860 4.080831 3.418411 15 H 2.743360 4.514321 4.080831 3.080860 2.600768 16 H 3.414044 5.045863 3.815665 2.449777 3.808055 11 12 13 14 15 11 H 0.000000 12 H 3.035821 0.000000 13 H 5.045863 3.808055 0.000000 14 H 4.514321 2.600768 1.826001 0.000000 15 H 3.808076 3.418411 3.034934 2.217579 0.000000 16 H 4.293833 4.514694 2.649981 3.034934 1.826001 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176450 -1.219532 1.094896 2 6 0 0.411324 -0.000040 1.430078 3 6 0 -0.176450 1.219583 1.094655 4 6 0 -0.176450 1.219583 -1.094655 5 6 0 0.411324 -0.000040 -1.430078 6 6 0 -0.176450 -1.219532 -1.094896 7 1 0 0.342659 -2.146853 1.325241 8 1 0 1.485854 -0.000181 1.614708 9 1 0 1.485854 -0.000181 -1.614708 10 1 0 -1.260757 -1.300390 -1.109665 11 1 0 0.342659 -2.146853 -1.325241 12 1 0 -1.260757 -1.300390 1.109665 13 1 0 0.342539 2.146980 1.324990 14 1 0 -1.260833 1.300378 1.108789 15 1 0 -1.260833 1.300378 -1.108789 16 1 0 0.342539 2.146980 -1.324990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460184 3.5896672 2.2899307 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" 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 225.3930138096 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543060497 A.U. after 13 cycles Convg = 0.2282D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378909 0.000882227 0.000139491 2 6 0.001473777 -0.000835885 -0.000745713 3 6 -0.000338867 0.000826129 0.000179443 4 6 0.000415673 -0.000773619 -0.000241349 5 6 0.000212396 0.001838454 -0.000042265 6 6 0.000422718 -0.000817355 -0.000307561 7 1 0.000119077 -0.000180146 0.000070993 8 1 -0.000511380 0.000039285 0.000310208 9 1 -0.000246945 -0.000521360 0.000162738 10 1 -0.000181759 -0.000068794 0.000265338 11 1 -0.000039867 0.000156843 0.000159633 12 1 -0.000118419 -0.000203084 0.000230015 13 1 -0.000004732 -0.000169273 -0.000145850 14 1 -0.000329392 -0.000170891 0.000010961 15 1 -0.000338628 -0.000151309 0.000016112 16 1 -0.000154743 0.000148777 -0.000062191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838454 RMS 0.000496008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000553872 RMS 0.000221714 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.50D+00 RLast= 1.12D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00404 0.01891 0.02174 0.02181 0.02312 Eigenvalues --- 0.02326 0.02327 0.02335 0.02479 0.02529 Eigenvalues --- 0.02567 0.02814 0.03320 0.03594 0.04045 Eigenvalues --- 0.04673 0.13457 0.13645 0.13921 0.15408 Eigenvalues --- 0.15511 0.15800 0.15953 0.16000 0.16000 Eigenvalues --- 0.16000 0.18254 0.19209 0.33668 0.34221 Eigenvalues --- 0.34791 0.35620 0.36438 0.36700 0.36705 Eigenvalues --- 0.36738 0.37293 0.42074 0.46164 0.48617 Eigenvalues --- 0.48850 0.517601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43537485D-05. Quartic linear search produced a step of 0.39562. Iteration 1 RMS(Cart)= 0.00381624 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00001855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63546 -0.00036 -0.00052 -0.00137 -0.00188 2.63358 R2 4.13811 0.00025 0.01572 0.00892 0.02463 4.16274 R3 2.05491 -0.00014 -0.00002 -0.00055 -0.00057 2.05434 R4 4.64517 0.00004 0.00998 0.00381 0.01379 4.65896 R5 4.99491 0.00001 0.01388 0.00351 0.01739 5.01230 R6 2.05492 -0.00032 0.00011 -0.00077 -0.00065 2.05427 R7 2.63579 -0.00047 -0.00040 -0.00179 -0.00218 2.63361 R8 5.40491 -0.00050 0.00521 -0.00581 -0.00059 5.40432 R9 2.06032 0.00055 -0.00089 0.00094 0.00006 2.06038 R10 4.13720 0.00023 0.01581 0.00708 0.02288 4.16008 R11 2.05492 -0.00014 -0.00002 -0.00055 -0.00057 2.05435 R12 2.05504 -0.00038 0.00018 -0.00112 -0.00094 2.05410 R13 4.64334 0.00007 0.00899 0.00695 0.01595 4.65929 R14 4.99406 0.00001 0.01383 0.00274 0.01657 5.01063 R15 2.63579 -0.00047 -0.00040 -0.00179 -0.00218 2.63361 R16 4.99406 0.00001 0.01383 0.00274 0.01657 5.01063 R17 4.64334 0.00007 0.00899 0.00695 0.01595 4.65929 R18 2.05504 -0.00038 0.00018 -0.00112 -0.00094 2.05410 R19 2.05492 -0.00014 -0.00002 -0.00055 -0.00057 2.05435 R20 2.63546 -0.00036 -0.00052 -0.00137 -0.00188 2.63358 R21 2.06032 0.00055 -0.00089 0.00094 0.00006 2.06038 R22 4.99491 0.00001 0.01388 0.00351 0.01739 5.01230 R23 2.05492 -0.00032 0.00011 -0.00077 -0.00065 2.05427 R24 2.05491 -0.00014 -0.00002 -0.00055 -0.00057 2.05434 R25 4.64517 0.00004 0.00998 0.00381 0.01379 4.65896 A1 2.08700 0.00009 0.00076 0.00131 0.00204 2.08904 A2 2.07374 -0.00008 0.00121 0.00076 0.00194 2.07568 A3 1.99295 0.00011 0.00050 0.00194 0.00240 1.99535 A4 2.12845 0.00027 0.00110 0.00207 0.00315 2.13160 A5 2.04424 -0.00008 0.00015 0.00047 0.00059 2.04483 A6 2.04447 -0.00012 0.00031 -0.00014 0.00013 2.04460 A7 2.08710 0.00008 0.00090 0.00064 0.00151 2.08862 A8 2.07378 -0.00011 0.00132 0.00003 0.00132 2.07510 A9 1.99302 0.00011 0.00062 0.00146 0.00204 1.99507 A10 2.07378 -0.00011 0.00132 0.00003 0.00132 2.07510 A11 2.08710 0.00008 0.00090 0.00064 0.00151 2.08862 A12 1.99302 0.00011 0.00062 0.00146 0.00204 1.99507 A13 2.12845 0.00027 0.00110 0.00207 0.00315 2.13160 A14 2.04447 -0.00012 0.00031 -0.00014 0.00013 2.04460 A15 2.04424 -0.00008 0.00015 0.00047 0.00059 2.04483 A16 2.07374 -0.00008 0.00121 0.00076 0.00194 2.07568 A17 2.08700 0.00009 0.00076 0.00131 0.00204 2.08904 A18 1.99295 0.00011 0.00050 0.00194 0.00240 1.99535 D1 3.08105 -0.00007 0.00225 -0.00046 0.00178 3.08283 D2 0.33297 -0.00023 -0.00218 -0.00725 -0.00944 0.32353 D3 -0.61551 0.00019 0.00717 0.00802 0.01521 -0.60031 D4 2.91959 0.00002 0.00275 0.00123 0.00398 2.92358 D5 -3.08127 0.00005 -0.00219 -0.00037 -0.00255 -3.08382 D6 0.61484 -0.00015 -0.00786 -0.00500 -0.01287 0.60197 D7 -0.33323 0.00022 0.00221 0.00655 0.00876 -0.32447 D8 -2.92031 0.00002 -0.00347 0.00192 -0.00156 -2.92186 D9 -0.61484 0.00015 0.00786 0.00500 0.01287 -0.60197 D10 2.92031 -0.00002 0.00347 -0.00192 0.00156 2.92186 D11 3.08127 -0.00005 0.00219 0.00037 0.00255 3.08382 D12 0.33323 -0.00022 -0.00221 -0.00655 -0.00876 0.32447 D13 0.61551 -0.00019 -0.00717 -0.00802 -0.01521 0.60031 D14 -3.08105 0.00007 -0.00225 0.00046 -0.00178 -3.08283 D15 -2.91959 -0.00002 -0.00275 -0.00123 -0.00398 -2.92358 D16 -0.33297 0.00023 0.00218 0.00725 0.00944 -0.32353 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.011286 0.001800 NO RMS Displacement 0.003818 0.001200 NO Predicted change in Energy=-2.393323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021025 0.026395 -0.003357 2 6 0 -0.015759 0.035668 1.390232 3 6 0 1.167113 0.025610 2.127087 4 6 0 2.080722 -1.911391 1.617585 5 6 0 1.171102 -2.480674 0.728343 6 6 0 0.893167 -1.911845 -0.513184 7 1 0 -0.966413 -0.020671 -0.537989 8 1 0 -0.918442 -0.311436 1.893675 9 1 0 0.422575 -3.154615 1.145816 10 1 0 1.691329 -1.405527 -1.050125 11 1 0 0.136355 -2.358722 -1.152981 12 1 0 0.768826 0.550332 -0.535663 13 1 0 1.124650 -0.021122 3.212366 14 1 0 2.034384 0.550943 1.735420 15 1 0 2.957671 -1.406578 1.220521 16 1 0 2.227239 -2.358795 2.597474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393630 0.000000 3 C 2.439358 1.393644 0.000000 4 C 3.286306 2.870185 2.201419 0.000000 5 C 2.870879 2.859845 2.870185 1.393644 0.000000 6 C 2.202826 2.870879 3.286306 2.439358 1.393630 7 H 1.087109 2.150571 3.414192 4.184060 3.496309 8 H 2.125610 1.090308 2.125470 3.410435 3.229518 9 H 3.411188 3.229518 3.410435 2.125470 1.090308 10 H 2.465417 3.308555 3.523866 2.743029 2.142318 11 H 2.652393 3.496309 4.184060 3.414192 2.150571 12 H 1.087072 2.142318 2.743029 3.523866 3.308555 13 H 3.414046 2.150333 1.087115 2.651512 3.495988 14 H 2.742846 2.141903 1.086985 2.465588 3.309103 15 H 3.524758 3.309103 2.465588 1.086985 2.141903 16 H 4.184273 3.495988 2.651512 1.087115 2.150333 6 7 8 9 10 6 C 0.000000 7 H 2.652393 0.000000 8 H 3.411188 2.449456 0.000000 9 H 2.125610 3.819174 3.231298 0.000000 10 H 1.087072 3.040345 4.083368 3.080779 0.000000 11 H 1.087109 2.657215 3.819174 2.449456 1.826774 12 H 2.465417 1.826774 3.080779 4.083368 2.222851 13 H 4.184273 4.293916 2.448970 3.818681 4.517360 14 H 3.524758 3.807876 3.080247 4.083714 3.421217 15 H 2.742846 4.517912 4.083714 3.080247 2.599896 16 H 3.414046 5.049492 3.818681 2.448970 3.808005 11 12 13 14 15 11 H 0.000000 12 H 3.040345 0.000000 13 H 5.049492 3.808005 0.000000 14 H 4.517912 2.599896 1.826539 0.000000 15 H 3.807876 3.421217 3.040872 2.224740 0.000000 16 H 4.293916 4.517360 2.656786 3.040872 1.826539 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370859 1.175328 1.101413 2 6 0 -0.370859 -0.179030 1.429923 3 6 0 0.689290 -1.021613 1.100710 4 6 0 0.689290 -1.021613 -1.100710 5 6 0 -0.370859 -0.179030 -1.429923 6 6 0 -0.370859 1.175328 -1.101413 7 1 0 -1.242084 1.784552 1.328608 8 1 0 -1.338384 -0.646120 1.615649 9 1 0 -1.338384 -0.646120 -1.615649 10 1 0 0.570542 1.718823 -1.111426 11 1 0 -1.242084 1.784552 -1.328608 12 1 0 0.570542 1.718823 1.111426 13 1 0 0.624117 -2.082618 1.328393 14 1 0 1.700380 -0.622742 1.112370 15 1 0 1.700380 -0.622742 -1.112370 16 1 0 0.624117 -2.082618 -1.328393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448772 3.5709755 2.2823966 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" 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 225.2042027691 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543074994 A.U. after 13 cycles Convg = 0.3488D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106998 0.000228223 -0.000057833 2 6 0.000653748 -0.000259632 -0.000551158 3 6 0.000111861 0.000254707 0.000259151 4 6 0.000309130 -0.000163537 0.000149138 5 6 0.000133062 0.000844309 -0.000260782 6 6 0.000085426 -0.000179747 -0.000165144 7 1 0.000019657 -0.000100861 0.000025049 8 1 -0.000474133 -0.000096610 0.000215087 9 1 -0.000340049 -0.000380891 0.000140311 10 1 -0.000039051 -0.000067251 0.000138931 11 1 -0.000055963 0.000059466 0.000067220 12 1 -0.000048025 -0.000048224 0.000143935 13 1 -0.000002114 -0.000130626 -0.000025085 14 1 -0.000032877 -0.000103769 -0.000076692 15 1 -0.000112070 0.000064132 -0.000032528 16 1 -0.000101603 0.000080309 0.000030398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844309 RMS 0.000238254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000522614 RMS 0.000123882 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 6.06D-01 RLast= 6.66D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00523 0.01891 0.02172 0.02178 0.02312 Eigenvalues --- 0.02319 0.02327 0.02335 0.02470 0.02516 Eigenvalues --- 0.02587 0.02789 0.02876 0.03277 0.03982 Eigenvalues --- 0.04555 0.13529 0.13728 0.13968 0.15443 Eigenvalues --- 0.15564 0.15823 0.15969 0.16000 0.16000 Eigenvalues --- 0.16000 0.18269 0.18623 0.33710 0.34217 Eigenvalues --- 0.34648 0.35676 0.36438 0.36700 0.36705 Eigenvalues --- 0.36738 0.37628 0.41509 0.46152 0.48850 Eigenvalues --- 0.48900 0.557821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01181407D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00100657 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 -0.00011 0.00000 -0.00079 -0.00079 2.63279 R2 4.16274 0.00003 0.00000 0.00487 0.00487 4.16761 R3 2.05434 0.00000 0.00000 -0.00028 -0.00028 2.05405 R4 4.65896 0.00003 0.00000 0.00367 0.00367 4.66263 R5 5.01230 -0.00003 0.00000 0.00169 0.00169 5.01398 R6 2.05427 -0.00015 0.00000 -0.00047 -0.00047 2.05380 R7 2.63361 0.00014 0.00000 -0.00029 -0.00029 2.63331 R8 5.40432 -0.00025 0.00000 -0.00347 -0.00347 5.40085 R9 2.06038 0.00052 0.00000 0.00088 0.00088 2.06127 R10 4.16008 0.00003 0.00000 0.00463 0.00463 4.16471 R11 2.05435 0.00000 0.00000 -0.00025 -0.00025 2.05410 R12 2.05410 -0.00004 0.00000 -0.00019 -0.00019 2.05391 R13 4.65929 -0.00001 0.00000 0.00165 0.00165 4.66093 R14 5.01063 -0.00004 0.00000 0.00092 0.00092 5.01155 R15 2.63361 0.00014 0.00000 -0.00029 -0.00029 2.63331 R16 5.01063 -0.00004 0.00000 0.00092 0.00092 5.01155 R17 4.65929 -0.00001 0.00000 0.00165 0.00165 4.66093 R18 2.05410 -0.00004 0.00000 -0.00019 -0.00019 2.05391 R19 2.05435 0.00000 0.00000 -0.00025 -0.00025 2.05410 R20 2.63358 -0.00011 0.00000 -0.00079 -0.00079 2.63279 R21 2.06038 0.00052 0.00000 0.00088 0.00088 2.06127 R22 5.01230 -0.00003 0.00000 0.00169 0.00169 5.01398 R23 2.05427 -0.00015 0.00000 -0.00047 -0.00047 2.05380 R24 2.05434 0.00000 0.00000 -0.00028 -0.00028 2.05405 R25 4.65896 0.00003 0.00000 0.00367 0.00367 4.66263 A1 2.08904 0.00002 0.00000 0.00052 0.00052 2.08956 A2 2.07568 -0.00009 0.00000 0.00010 0.00010 2.07577 A3 1.99535 0.00009 0.00000 0.00119 0.00119 1.99654 A4 2.13160 0.00014 0.00000 0.00109 0.00108 2.13269 A5 2.04483 -0.00009 0.00000 -0.00022 -0.00022 2.04462 A6 2.04460 -0.00002 0.00000 0.00019 0.00018 2.04478 A7 2.08862 0.00004 0.00000 0.00075 0.00075 2.08937 A8 2.07510 -0.00005 0.00000 0.00048 0.00048 2.07558 A9 1.99507 0.00008 0.00000 0.00129 0.00129 1.99636 A10 2.07510 -0.00005 0.00000 0.00048 0.00048 2.07558 A11 2.08862 0.00004 0.00000 0.00075 0.00075 2.08937 A12 1.99507 0.00008 0.00000 0.00129 0.00129 1.99636 A13 2.13160 0.00014 0.00000 0.00109 0.00108 2.13269 A14 2.04460 -0.00002 0.00000 0.00019 0.00018 2.04478 A15 2.04483 -0.00009 0.00000 -0.00022 -0.00022 2.04462 A16 2.07568 -0.00009 0.00000 0.00010 0.00010 2.07577 A17 2.08904 0.00002 0.00000 0.00052 0.00052 2.08956 A18 1.99535 0.00009 0.00000 0.00119 0.00119 1.99654 D1 3.08283 -0.00002 0.00000 -0.00013 -0.00013 3.08270 D2 0.32353 -0.00009 0.00000 -0.00327 -0.00327 0.32026 D3 -0.60031 0.00005 0.00000 0.00390 0.00390 -0.59640 D4 2.92358 -0.00002 0.00000 0.00077 0.00077 2.92434 D5 -3.08382 0.00005 0.00000 0.00044 0.00044 -3.08339 D6 0.60197 -0.00010 0.00000 -0.00503 -0.00503 0.59694 D7 -0.32447 0.00010 0.00000 0.00349 0.00349 -0.32098 D8 -2.92186 -0.00005 0.00000 -0.00197 -0.00197 -2.92383 D9 -0.60197 0.00010 0.00000 0.00503 0.00503 -0.59694 D10 2.92186 0.00005 0.00000 0.00197 0.00197 2.92383 D11 3.08382 -0.00005 0.00000 -0.00044 -0.00044 3.08339 D12 0.32447 -0.00010 0.00000 -0.00349 -0.00349 0.32098 D13 0.60031 -0.00005 0.00000 -0.00390 -0.00390 0.59640 D14 -3.08283 0.00002 0.00000 0.00013 0.00013 -3.08270 D15 -2.92358 0.00002 0.00000 -0.00077 -0.00077 -2.92434 D16 -0.32353 0.00009 0.00000 0.00327 0.00327 -0.32026 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002405 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.007426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021379 0.027667 -0.003260 2 6 0 -0.015391 0.034880 1.389920 3 6 0 1.166969 0.026869 2.127330 4 6 0 2.081594 -1.912286 1.617262 5 6 0 1.170708 -2.479846 0.728456 6 6 0 0.893883 -1.912840 -0.513684 7 1 0 -0.966511 -0.021207 -0.537877 8 1 0 -0.918474 -0.312709 1.893322 9 1 0 0.421557 -3.153797 1.146013 10 1 0 1.691964 -1.406366 -1.050092 11 1 0 0.135921 -2.358546 -1.152682 12 1 0 0.768636 0.551242 -0.535170 13 1 0 1.124862 -0.021968 3.212397 14 1 0 2.034639 0.550909 1.735099 15 1 0 2.957752 -1.406243 1.220297 16 1 0 2.226766 -2.358189 2.597887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393212 0.000000 3 C 2.439588 1.393490 0.000000 4 C 3.288161 2.870624 2.203867 0.000000 5 C 2.871254 2.858008 2.870624 1.393490 0.000000 6 C 2.205403 2.871254 3.288161 2.439588 1.393212 7 H 1.086958 2.150390 3.414290 4.184704 3.495169 8 H 2.125478 1.090775 2.125828 3.411050 3.227704 9 H 3.411559 3.227704 3.411050 2.125828 1.090775 10 H 2.467357 3.308460 3.525024 2.742726 2.141798 11 H 2.653285 3.495169 4.184704 3.414290 2.150390 12 H 1.086823 2.141798 2.742726 3.525024 3.308460 13 H 3.414203 2.150542 1.086982 2.651998 3.494743 14 H 2.742788 2.141975 1.086883 2.466459 3.308350 15 H 3.525395 3.308350 2.466459 1.086883 2.141975 16 H 4.184785 3.494743 2.651998 1.086982 2.150542 6 7 8 9 10 6 C 0.000000 7 H 2.653285 0.000000 8 H 3.411559 2.449084 0.000000 9 H 2.125478 3.817766 3.228922 0.000000 10 H 1.086823 3.041137 4.083400 3.080637 0.000000 11 H 1.086958 2.656406 3.817766 2.449084 1.827140 12 H 2.467357 1.827140 3.080637 4.083400 2.224839 13 H 4.184785 4.293996 2.449430 3.817451 4.517409 14 H 3.525395 3.807970 3.080868 4.083369 3.421351 15 H 2.742788 4.517669 4.083369 3.080868 2.599401 16 H 3.414203 5.048912 3.817451 2.449430 3.807851 11 12 13 14 15 11 H 0.000000 12 H 3.041137 0.000000 13 H 5.048912 3.807851 0.000000 14 H 4.517669 2.599401 1.827100 0.000000 15 H 3.807970 3.421351 3.040422 2.224320 0.000000 16 H 4.293996 4.517409 2.655135 3.040422 1.827100 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176977 -1.219775 1.102702 2 6 0 0.411925 -0.000038 1.429004 3 6 0 -0.176977 1.219812 1.101934 4 6 0 -0.176977 1.219812 -1.101934 5 6 0 0.411925 -0.000038 -1.429004 6 6 0 -0.176977 -1.219775 -1.102702 7 1 0 0.343531 -2.146975 1.328203 8 1 0 1.486819 -0.000126 1.614461 9 1 0 1.486819 -0.000126 -1.614461 10 1 0 -1.260816 -1.299658 -1.112420 11 1 0 0.343531 -2.146975 -1.328203 12 1 0 -1.260816 -1.299658 1.112420 13 1 0 0.343506 2.147021 1.327568 14 1 0 -1.260868 1.299743 1.112160 15 1 0 -1.260868 1.299743 -1.112160 16 1 0 0.343506 2.147021 -1.327568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439994 3.5692122 2.2816693 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" 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 225.1863965449 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543092070 A.U. after 13 cycles Convg = 0.3331D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121566 0.000164842 -0.000010653 2 6 0.000342377 -0.000170253 -0.000218596 3 6 0.000045554 0.000016443 0.000085659 4 6 0.000058326 -0.000010636 0.000078536 5 6 0.000058109 0.000432444 -0.000060065 6 6 0.000038650 -0.000174844 -0.000100003 7 1 -0.000036972 -0.000032635 -0.000007782 8 1 -0.000199780 0.000003878 0.000129349 9 1 -0.000103283 -0.000200713 0.000075534 10 1 0.000028023 0.000015377 0.000011636 11 1 -0.000049565 -0.000005935 -0.000000759 12 1 0.000031836 0.000007294 0.000009510 13 1 -0.000015923 -0.000024467 0.000023592 14 1 -0.000039609 0.000022353 -0.000014378 15 1 -0.000012402 -0.000035330 -0.000029551 16 1 -0.000023775 -0.000007820 0.000027970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432444 RMS 0.000113602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223864 RMS 0.000058085 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 5.68D+00 RLast= 1.57D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00335 0.01891 0.02119 0.02171 0.02232 Eigenvalues --- 0.02312 0.02327 0.02335 0.02440 0.02513 Eigenvalues --- 0.02547 0.02780 0.02889 0.03261 0.04312 Eigenvalues --- 0.04835 0.13557 0.13777 0.13837 0.15452 Eigenvalues --- 0.15642 0.15714 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.17945 0.18271 0.33751 0.34217 Eigenvalues --- 0.34385 0.35878 0.36438 0.36700 0.36705 Eigenvalues --- 0.36738 0.38000 0.39169 0.46145 0.48850 Eigenvalues --- 0.49519 0.548581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42930344D-06. Quartic linear search produced a step of 0.02757. Iteration 1 RMS(Cart)= 0.00061960 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00004 -0.00002 0.00008 0.00006 2.63285 R2 4.16761 0.00003 0.00013 -0.00226 -0.00213 4.16548 R3 2.05405 0.00002 -0.00001 0.00002 0.00001 2.05406 R4 4.66263 0.00001 0.00010 -0.00222 -0.00212 4.66051 R5 5.01398 0.00003 0.00005 -0.00174 -0.00169 5.01229 R6 2.05380 0.00002 -0.00001 0.00003 0.00002 2.05381 R7 2.63331 0.00004 -0.00001 0.00010 0.00009 2.63341 R8 5.40085 -0.00014 -0.00010 -0.00183 -0.00192 5.39893 R9 2.06127 0.00022 0.00002 0.00049 0.00052 2.06178 R10 4.16471 -0.00003 0.00013 -0.00346 -0.00334 4.16137 R11 2.05410 0.00002 -0.00001 0.00001 0.00001 2.05410 R12 2.05391 -0.00002 -0.00001 -0.00007 -0.00007 2.05384 R13 4.66093 0.00001 0.00005 -0.00130 -0.00125 4.65968 R14 5.01155 0.00001 0.00003 -0.00227 -0.00225 5.00930 R15 2.63331 0.00004 -0.00001 0.00010 0.00009 2.63341 R16 5.01155 0.00001 0.00003 -0.00227 -0.00225 5.00930 R17 4.66093 0.00001 0.00005 -0.00130 -0.00125 4.65968 R18 2.05391 -0.00002 -0.00001 -0.00007 -0.00007 2.05384 R19 2.05410 0.00002 -0.00001 0.00001 0.00001 2.05410 R20 2.63279 0.00004 -0.00002 0.00008 0.00006 2.63285 R21 2.06127 0.00022 0.00002 0.00049 0.00052 2.06178 R22 5.01398 0.00003 0.00005 -0.00174 -0.00169 5.01229 R23 2.05380 0.00002 -0.00001 0.00003 0.00002 2.05381 R24 2.05405 0.00002 -0.00001 0.00002 0.00001 2.05406 R25 4.66263 0.00001 0.00010 -0.00222 -0.00212 4.66051 A1 2.08956 0.00002 0.00001 -0.00001 0.00001 2.08957 A2 2.07577 -0.00002 0.00000 -0.00016 -0.00016 2.07562 A3 1.99654 0.00003 0.00003 0.00008 0.00011 1.99665 A4 2.13269 0.00011 0.00003 0.00043 0.00046 2.13314 A5 2.04462 -0.00003 -0.00001 -0.00005 -0.00006 2.04456 A6 2.04478 -0.00006 0.00001 -0.00024 -0.00024 2.04454 A7 2.08937 0.00000 0.00002 -0.00030 -0.00028 2.08909 A8 2.07558 -0.00004 0.00001 -0.00051 -0.00050 2.07508 A9 1.99636 0.00003 0.00004 -0.00013 -0.00010 1.99626 A10 2.07558 -0.00004 0.00001 -0.00051 -0.00050 2.07508 A11 2.08937 0.00000 0.00002 -0.00030 -0.00028 2.08909 A12 1.99636 0.00003 0.00004 -0.00013 -0.00010 1.99626 A13 2.13269 0.00011 0.00003 0.00043 0.00046 2.13314 A14 2.04478 -0.00006 0.00001 -0.00024 -0.00024 2.04454 A15 2.04462 -0.00003 -0.00001 -0.00005 -0.00006 2.04456 A16 2.07577 -0.00002 0.00000 -0.00016 -0.00016 2.07562 A17 2.08956 0.00002 0.00001 -0.00001 0.00001 2.08957 A18 1.99654 0.00003 0.00003 0.00008 0.00011 1.99665 D1 3.08270 -0.00002 0.00000 -0.00042 -0.00042 3.08228 D2 0.32026 -0.00007 -0.00009 -0.00075 -0.00084 0.31941 D3 -0.59640 0.00004 0.00011 -0.00058 -0.00047 -0.59687 D4 2.92434 -0.00001 0.00002 -0.00091 -0.00089 2.92345 D5 -3.08339 0.00000 0.00001 -0.00014 -0.00013 -3.08352 D6 0.59694 0.00000 -0.00014 0.00181 0.00168 0.59862 D7 -0.32098 0.00004 0.00010 0.00023 0.00033 -0.32065 D8 -2.92383 0.00005 -0.00005 0.00219 0.00213 -2.92170 D9 -0.59694 0.00000 0.00014 -0.00181 -0.00168 -0.59862 D10 2.92383 -0.00005 0.00005 -0.00219 -0.00213 2.92170 D11 3.08339 0.00000 -0.00001 0.00014 0.00013 3.08352 D12 0.32098 -0.00004 -0.00010 -0.00023 -0.00033 0.32065 D13 0.59640 -0.00004 -0.00011 0.00058 0.00047 0.59687 D14 -3.08270 0.00002 0.00000 0.00042 0.00042 -3.08228 D15 -2.92434 0.00001 -0.00002 0.00091 0.00089 -2.92345 D16 -0.32026 0.00007 0.00009 0.00075 0.00084 -0.31941 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-9.213060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2054 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4674 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6533 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R8 R(2,5) 2.858 -DE/DX = -0.0001 ! ! R9 R(2,8) 1.0908 -DE/DX = 0.0002 ! ! R10 R(3,4) 2.2039 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4665 -DE/DX = 0.0 ! ! R14 R(3,16) 2.652 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3935 -DE/DX = 0.0 ! ! R16 R(4,13) 2.652 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4665 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0908 -DE/DX = 0.0002 ! ! R22 R(6,7) 2.6533 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4674 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7229 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.9331 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.3934 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.194 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.1479 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1572 -DE/DX = -0.0001 ! ! A7 A(2,3,13) 119.7119 -DE/DX = 0.0 ! ! A8 A(2,3,14) 118.9218 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.3827 -DE/DX = 0.0 ! ! A10 A(5,4,15) 118.9218 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.7119 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.3827 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.194 -DE/DX = 0.0001 ! ! A14 A(4,5,9) 117.1572 -DE/DX = -0.0001 ! ! A15 A(6,5,9) 117.1479 -DE/DX = 0.0 ! ! A16 A(5,6,10) 118.9331 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7229 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.3934 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.6257 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.3495 -DE/DX = -0.0001 ! ! D3 D(12,1,2,3) -34.1713 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.5525 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.6649 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 34.2023 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -18.3906 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -167.5234 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -34.2023 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 167.5234 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.6649 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 18.3906 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 34.1713 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.6257 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -167.5525 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -18.3495 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021379 0.027667 -0.003260 2 6 0 -0.015391 0.034880 1.389920 3 6 0 1.166969 0.026869 2.127330 4 6 0 2.081594 -1.912286 1.617262 5 6 0 1.170708 -2.479846 0.728456 6 6 0 0.893883 -1.912840 -0.513684 7 1 0 -0.966511 -0.021207 -0.537877 8 1 0 -0.918474 -0.312709 1.893322 9 1 0 0.421557 -3.153797 1.146013 10 1 0 1.691964 -1.406366 -1.050092 11 1 0 0.135921 -2.358546 -1.152682 12 1 0 0.768636 0.551242 -0.535170 13 1 0 1.124862 -0.021968 3.212397 14 1 0 2.034639 0.550909 1.735099 15 1 0 2.957752 -1.406243 1.220297 16 1 0 2.226766 -2.358189 2.597887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393212 0.000000 3 C 2.439588 1.393490 0.000000 4 C 3.288161 2.870624 2.203867 0.000000 5 C 2.871254 2.858008 2.870624 1.393490 0.000000 6 C 2.205403 2.871254 3.288161 2.439588 1.393212 7 H 1.086958 2.150390 3.414290 4.184704 3.495169 8 H 2.125478 1.090775 2.125828 3.411050 3.227704 9 H 3.411559 3.227704 3.411050 2.125828 1.090775 10 H 2.467357 3.308460 3.525024 2.742726 2.141798 11 H 2.653285 3.495169 4.184704 3.414290 2.150390 12 H 1.086823 2.141798 2.742726 3.525024 3.308460 13 H 3.414203 2.150542 1.086982 2.651998 3.494743 14 H 2.742788 2.141975 1.086883 2.466459 3.308350 15 H 3.525395 3.308350 2.466459 1.086883 2.141975 16 H 4.184785 3.494743 2.651998 1.086982 2.150542 6 7 8 9 10 6 C 0.000000 7 H 2.653285 0.000000 8 H 3.411559 2.449084 0.000000 9 H 2.125478 3.817766 3.228922 0.000000 10 H 1.086823 3.041137 4.083400 3.080637 0.000000 11 H 1.086958 2.656406 3.817766 2.449084 1.827140 12 H 2.467357 1.827140 3.080637 4.083400 2.224839 13 H 4.184785 4.293996 2.449430 3.817451 4.517409 14 H 3.525395 3.807970 3.080868 4.083369 3.421351 15 H 2.742788 4.517669 4.083369 3.080868 2.599401 16 H 3.414203 5.048912 3.817451 2.449430 3.807851 11 12 13 14 15 11 H 0.000000 12 H 3.041137 0.000000 13 H 5.048912 3.807851 0.000000 14 H 4.517669 2.599401 1.827100 0.000000 15 H 3.807970 3.421351 3.040422 2.224320 0.000000 16 H 4.293996 4.517409 2.655135 3.040422 1.827100 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176977 -1.219775 1.102702 2 6 0 0.411925 -0.000038 1.429004 3 6 0 -0.176977 1.219812 1.101934 4 6 0 -0.176977 1.219812 -1.101934 5 6 0 0.411925 -0.000038 -1.429004 6 6 0 -0.176977 -1.219775 -1.102702 7 1 0 0.343531 -2.146975 1.328203 8 1 0 1.486819 -0.000126 1.614461 9 1 0 1.486819 -0.000126 -1.614461 10 1 0 -1.260816 -1.299658 -1.112420 11 1 0 0.343531 -2.146975 -1.328203 12 1 0 -1.260816 -1.299658 1.112420 13 1 0 0.343506 2.147021 1.327568 14 1 0 -1.260868 1.299743 1.112160 15 1 0 -1.260868 1.299743 -1.112160 16 1 0 0.343506 2.147021 -1.327568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439994 3.5692122 2.2816693 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18447 -10.18447 -10.18440 -10.18440 -10.17261 Alpha occ. eigenvalues -- -10.17258 -0.79557 -0.75757 -0.68444 -0.63879 Alpha occ. eigenvalues -- -0.56273 -0.52548 -0.47618 -0.44909 -0.43520 Alpha occ. eigenvalues -- -0.39872 -0.37899 -0.36765 -0.35419 -0.34050 Alpha occ. eigenvalues -- -0.33398 -0.22891 -0.21269 Alpha virt. eigenvalues -- 0.00151 0.00879 0.09667 0.11578 0.12929 Alpha virt. eigenvalues -- 0.13501 0.14048 0.17728 0.18735 0.19110 Alpha virt. eigenvalues -- 0.19587 0.23228 0.23476 0.26856 0.32825 Alpha virt. eigenvalues -- 0.36277 0.40839 0.48511 0.49977 0.54654 Alpha virt. eigenvalues -- 0.55116 0.55860 0.58268 0.60961 0.62018 Alpha virt. eigenvalues -- 0.64522 0.64802 0.67158 0.70496 0.72843 Alpha virt. eigenvalues -- 0.78160 0.79546 0.83958 0.85394 0.87109 Alpha virt. eigenvalues -- 0.87710 0.88162 0.89941 0.91154 0.92635 Alpha virt. eigenvalues -- 0.94172 0.95480 0.98041 1.01326 1.09391 Alpha virt. eigenvalues -- 1.13669 1.21469 1.21847 1.27637 1.42560 Alpha virt. eigenvalues -- 1.53003 1.53174 1.53247 1.60757 1.64548 Alpha virt. eigenvalues -- 1.73602 1.78105 1.81278 1.86667 1.89457 Alpha virt. eigenvalues -- 1.96337 2.02004 2.05535 2.05751 2.06555 Alpha virt. eigenvalues -- 2.07179 2.13748 2.17909 2.25915 2.25971 Alpha virt. eigenvalues -- 2.30186 2.31309 2.35397 2.50873 2.51874 Alpha virt. eigenvalues -- 2.56689 2.58149 2.76024 2.81148 2.85015 Alpha virt. eigenvalues -- 2.89271 4.11751 4.27099 4.29086 4.38720 Alpha virt. eigenvalues -- 4.42739 4.53516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092585 0.566680 -0.042872 -0.021259 -0.023343 0.107704 2 C 0.566680 4.724444 0.566132 -0.023406 -0.041612 -0.023343 3 C -0.042872 0.566132 5.092766 0.108321 -0.023406 -0.021259 4 C -0.021259 -0.023406 0.108321 5.092766 0.566132 -0.042872 5 C -0.023343 -0.041612 -0.023406 0.566132 4.724444 0.566680 6 C 0.107704 -0.023343 -0.021259 -0.042872 0.566680 5.092585 7 H 0.364818 -0.025891 0.005219 0.000208 0.000376 -0.007203 8 H -0.054230 0.377176 -0.054233 0.000338 -0.001134 0.000336 9 H 0.000336 -0.001134 0.000338 -0.054233 0.377176 -0.054230 10 H -0.013166 -0.001343 0.001186 -0.008938 -0.035409 0.370504 11 H -0.007203 0.000376 0.000208 0.005219 -0.025891 0.364818 12 H 0.370504 -0.035409 -0.008938 0.001186 -0.001343 -0.013166 13 H 0.005218 -0.025894 0.364808 -0.007262 0.000377 0.000208 14 H -0.008931 -0.035388 0.370482 -0.013227 -0.001340 0.001188 15 H 0.001188 -0.001340 -0.013227 0.370482 -0.035388 -0.008931 16 H 0.000208 0.000377 -0.007262 0.364808 -0.025894 0.005218 7 8 9 10 11 12 1 C 0.364818 -0.054230 0.000336 -0.013166 -0.007203 0.370504 2 C -0.025891 0.377176 -0.001134 -0.001343 0.000376 -0.035409 3 C 0.005219 -0.054233 0.000338 0.001186 0.000208 -0.008938 4 C 0.000208 0.000338 -0.054233 -0.008938 0.005219 0.001186 5 C 0.000376 -0.001134 0.377176 -0.035409 -0.025891 -0.001343 6 C -0.007203 0.000336 -0.054230 0.370504 0.364818 -0.013166 7 H 0.567637 -0.007037 0.000054 0.000866 -0.001478 -0.041562 8 H -0.007037 0.617490 -0.000316 -0.000052 0.000054 0.005752 9 H 0.000054 -0.000316 0.617490 0.005752 -0.007037 -0.000052 10 H 0.000866 -0.000052 0.005752 0.575681 -0.041562 -0.003883 11 H -0.001478 0.000054 -0.007037 -0.041562 0.567637 0.000866 12 H -0.041562 0.005752 -0.000052 -0.003883 0.000866 0.575681 13 H -0.000209 -0.007025 0.000055 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005747 -0.000052 -0.000175 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005747 0.004999 -0.000054 -0.000175 16 H -0.000002 0.000055 -0.007025 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005218 -0.008931 0.001188 0.000208 2 C -0.025894 -0.035388 -0.001340 0.000377 3 C 0.364808 0.370482 -0.013227 -0.007262 4 C -0.007262 -0.013227 0.370482 0.364808 5 C 0.000377 -0.001340 -0.035388 -0.025894 6 C 0.000208 0.001188 -0.008931 0.005218 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007025 0.005747 -0.000052 0.000055 9 H 0.000055 -0.000052 0.005747 -0.007025 10 H -0.000008 -0.000175 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000175 -0.000008 13 H 0.567651 -0.041540 0.000871 -0.001485 14 H -0.041540 0.575691 -0.003900 0.000871 15 H 0.000871 -0.003900 0.575691 -0.041540 16 H -0.001485 0.000871 -0.041540 0.567651 Mulliken atomic charges: 1 1 C -0.338236 2 C -0.020426 3 C -0.338263 4 C -0.338263 5 C -0.020426 6 C -0.338236 7 H 0.144266 8 H 0.117130 9 H 0.117130 10 H 0.145602 11 H 0.144266 12 H 0.145602 13 H 0.144291 14 H 0.145636 15 H 0.145636 16 H 0.144291 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048368 2 C 0.096704 3 C -0.048336 4 C -0.048336 5 C 0.096704 6 C -0.048368 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.2690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0621 Y= 0.0006 Z= 0.0000 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6123 YY= -35.5706 ZZ= -42.4886 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2782 YY= 2.3199 ZZ= -4.5981 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2081 YYY= -0.0029 ZZZ= 0.0000 XYY= 1.5365 XXY= -0.0006 XXZ= 0.0000 XZZ= 2.5244 YZZ= 0.0015 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8173 YYYY= -319.0067 ZZZZ= -435.8792 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2549 XXZZ= -78.9835 YYZZ= -119.4214 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0011 N-N= 2.251863965449D+02 E-N=-9.925210330588D+02 KE= 2.321708770156D+02 Symmetry A' KE= 1.160493984021D+02 Symmetry A" KE= 1.161214786135D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,3,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 Variables: B1=1.39321166 B2=1.3934896 B3=2.2038674 B4=1.3934896 B5=1.39321166 B6=1.0869581 B7=1.09077525 B8=1.09077525 B9=1.0868226 B10=1.0869581 B11=1.0868226 B12=1.08698168 B13=1.08688287 B14=1.08688287 B15=1.08698168 A1=122.19399558 A2=103.57470994 A3=103.57470994 A4=122.19399558 A5=119.72292661 A6=117.14794198 A7=117.15719568 A8=118.93310014 A9=119.72292661 A10=118.93310014 A11=119.71194134 A12=118.92182478 A13=90.53910097 A14=101.98047216 D1=-64.10433761 D2=0. D3=64.10433761 D4=176.62568211 D5=-94.18665511 D6=-94.17000222 D7=34.17127196 D8=-176.62568211 D9=-34.17127196 D10=-176.66494823 D11=34.20229361 D12=119.98729973 D13=-124.92295036 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|14-Dec-2009|0||# opt b3 lyp/6-31g(d) geom=connectivity||Final Boat Opt||0,1|C,-0.0213790356,0. 0276667223,-0.0032601338|C,-0.0153907557,0.0348798611,1.3899199863|C,1 .1669693337,0.0268694089,2.1273301243|C,2.0815936602,-1.9122861759,1.6 172619969|C,1.1707076011,-2.4798457874,0.7284560931|C,0.893882627,-1.9 128401208,-0.5136836911|H,-0.9665105602,-0.021207208,-0.5378774229|H,- 0.9184738912,-0.3127088032,1.8933220197|H,0.4215570329,-3.1537970786,1 .1460129395|H,1.69196365,-1.4063661191,-1.0500922409|H,0.1359211136,-2 .3585455832,-1.1526820407|H,0.7686358201,0.5512423394,-0.5351703395|H, 1.1248615762,-0.0219683483,3.2123973982|H,2.0346393493,0.5509091225,1. 7350986962|H,2.9577517877,-1.4062426703,1.2202969145|H,2.2267659291,-2 .3581887153,2.597886857||Version=IA32W-G03RevE.01|State=1-A'|HF=-234.5 430921|RMSD=3.331e-009|RMSF=1.136e-004|Thermal=0.|Dipole=0.018895,0.01 16136,-0.0102707|PG=CS [X(C6H10)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 12 minutes 48.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 14 18:11:02 2009.