Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/240739/Gau-43120.inp" -scrdir="/scratch/webmo-1704971/240739/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 43121. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Apr-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C6H10 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 8 B11 7 A10 2 D9 0 H 7 B12 8 A11 9 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.54 B8 1.309 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 D1 -180. D2 -60. D3 60. D4 180. D5 180. D6 -180. D7 0. D8 180. D9 0. D10 0. D11 -180. D12 -60. D13 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.54 estimate D2E/DX2 ! ! R11 R(7,13) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.309 estimate D2E/DX2 ! ! R13 R(8,12) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.09 estimate D2E/DX2 ! ! R15 R(9,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(2,7,13) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,13) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,12) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,11) 120.0 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,7,13) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,7,13) 180.0 estimate D2E/DX2 ! ! D17 D(2,7,8,9) -180.0 estimate D2E/DX2 ! ! D18 D(2,7,8,12) 0.0 estimate D2E/DX2 ! ! D19 D(13,7,8,9) 0.0 estimate D2E/DX2 ! ! D20 D(13,7,8,12) 180.0 estimate D2E/DX2 ! ! D21 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(7,8,9,11) 180.0 estimate D2E/DX2 ! ! D23 D(12,8,9,10) -180.0 estimate D2E/DX2 ! ! D24 D(12,8,9,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.133627 0.000000 2.194500 8 6 0 -1.133627 0.000000 3.734500 9 6 0 -2.267255 -0.000000 4.389000 10 1 0 -3.211222 -0.000000 3.844000 11 1 0 -2.267255 -0.000000 5.479000 12 1 0 -0.189660 0.000000 4.279500 13 1 0 -2.077595 -0.000000 1.649500 14 1 0 -1.027662 0.000000 -0.363333 15 1 0 0.513831 0.889981 -0.363333 16 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.560027 3.169968 8 C 3.902768 2.470008 2.849000 2.295414 3.588258 9 C 4.940017 3.641050 4.158000 3.547777 4.867068 10 H 5.008821 3.952261 4.796799 4.370252 5.495519 11 H 5.929577 4.544905 4.796799 3.996354 5.475647 12 H 4.283701 2.746057 2.489878 1.599859 3.188451 13 H 2.652782 2.080479 3.474630 3.649372 4.100350 14 H 1.090000 2.163046 3.566881 4.324332 3.898998 15 H 1.090000 2.163046 2.934438 3.898998 3.303401 16 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.169968 0.000000 8 C 3.588258 1.540000 0.000000 9 C 4.867068 2.470008 1.309000 0.000000 10 H 5.495519 2.652782 2.080479 1.090000 0.000000 11 H 5.475647 3.474630 2.080479 1.090000 1.887935 12 H 3.188451 2.288733 1.090000 2.080479 3.052786 13 H 4.100350 1.090000 2.288733 2.746057 2.470008 14 H 3.898998 2.560027 4.099203 4.911340 4.740210 15 H 2.782839 3.169968 4.505377 5.577739 5.689441 16 H 3.303401 3.169968 4.505377 5.577739 5.689441 11 12 13 14 15 11 H 0.000000 12 H 2.399000 0.000000 13 H 3.834194 3.237468 0.000000 14 H 5.972391 4.717854 2.270211 0.000000 15 H 6.531413 4.779421 3.399861 1.779963 0.000000 16 H 6.531413 4.779421 3.399861 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -0.639006 -2.279333 -0.000000 2 6 0 0.067787 -0.911107 -0.000000 3 6 0 1.606103 -0.839095 -0.000000 4 1 0 1.920984 0.204432 0.000000 5 1 0 1.993066 -1.335374 0.889981 6 1 0 1.993066 -1.335374 -0.889981 7 6 0 -0.639006 0.190675 0.000000 8 6 0 0.067787 1.558901 0.000000 9 6 0 -0.639006 2.660683 0.000000 10 1 0 -1.727814 2.609714 0.000000 11 1 0 -0.138743 3.629103 0.000000 12 1 0 1.156595 1.609871 0.000000 13 1 0 -1.727814 0.139706 0.000000 14 1 0 -1.718796 -2.130487 -0.000000 15 1 0 -0.349243 -2.837966 -0.889981 16 1 0 -0.349243 -2.837966 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3916496 2.0332635 1.6274143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1970973325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.11D-06 NBF= 156 66 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 156 66 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (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. SCF Done: E(RB3LYP) = -234.686960382 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0048 ********************************************************************** 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') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (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 -- -10.17879 -10.17386 -10.16808 -10.16584 -10.16431 Alpha occ. eigenvalues -- -10.15792 -0.82333 -0.76759 -0.70077 -0.67884 Alpha occ. eigenvalues -- -0.56994 -0.52454 -0.47340 -0.45570 -0.43792 Alpha occ. eigenvalues -- -0.41264 -0.39881 -0.39010 -0.37766 -0.35947 Alpha occ. eigenvalues -- -0.32354 -0.31326 -0.23102 Alpha virt. eigenvalues -- -0.01597 0.00500 0.01805 0.02361 0.03330 Alpha virt. eigenvalues -- 0.03932 0.04564 0.05335 0.05818 0.07392 Alpha virt. eigenvalues -- 0.07541 0.07723 0.08979 0.09783 0.11169 Alpha virt. eigenvalues -- 0.11575 0.11729 0.12171 0.14277 0.14935 Alpha virt. eigenvalues -- 0.15039 0.16501 0.17697 0.18651 0.18857 Alpha virt. eigenvalues -- 0.19714 0.20471 0.20868 0.20984 0.21319 Alpha virt. eigenvalues -- 0.22421 0.23053 0.25776 0.25901 0.26277 Alpha virt. eigenvalues -- 0.27419 0.29322 0.30255 0.35869 0.37490 Alpha virt. eigenvalues -- 0.40152 0.40374 0.42143 0.42594 0.45203 Alpha virt. eigenvalues -- 0.47528 0.49173 0.49644 0.52124 0.53308 Alpha virt. eigenvalues -- 0.54380 0.55339 0.56937 0.57870 0.58269 Alpha virt. eigenvalues -- 0.58726 0.59422 0.61192 0.61295 0.61599 Alpha virt. eigenvalues -- 0.64715 0.66536 0.66939 0.68338 0.69161 Alpha virt. eigenvalues -- 0.70515 0.71476 0.73210 0.74375 0.74483 Alpha virt. eigenvalues -- 0.77464 0.78175 0.78860 0.79189 0.82117 Alpha virt. eigenvalues -- 0.85981 0.87145 0.90107 0.92734 0.96860 Alpha virt. eigenvalues -- 0.99157 1.01451 1.01889 1.03186 1.04772 Alpha virt. eigenvalues -- 1.06134 1.07724 1.15448 1.17985 1.18787 Alpha virt. eigenvalues -- 1.23316 1.24889 1.25245 1.28102 1.29520 Alpha virt. eigenvalues -- 1.32190 1.34156 1.34439 1.42050 1.42444 Alpha virt. eigenvalues -- 1.45430 1.45738 1.45959 1.54771 1.57347 Alpha virt. eigenvalues -- 1.67050 1.68165 1.70531 1.71202 1.72185 Alpha virt. eigenvalues -- 1.83075 1.83472 1.85514 1.90705 1.94524 Alpha virt. eigenvalues -- 1.95660 1.98597 2.06379 2.09516 2.13035 Alpha virt. eigenvalues -- 2.18609 2.21049 2.23620 2.28302 2.30365 Alpha virt. eigenvalues -- 2.33845 2.34822 2.36317 2.36819 2.38845 Alpha virt. eigenvalues -- 2.42551 2.44401 2.47801 2.58164 2.60606 Alpha virt. eigenvalues -- 2.64994 2.66285 2.69814 2.70339 2.73380 Alpha virt. eigenvalues -- 2.77725 2.78515 2.80425 2.81250 2.88560 Alpha virt. eigenvalues -- 2.90673 2.91230 2.99066 3.00953 3.03784 Alpha virt. eigenvalues -- 3.07607 3.10552 3.13845 3.13901 3.19836 Alpha virt. eigenvalues -- 3.20753 3.23271 3.26228 3.31128 3.34098 Alpha virt. eigenvalues -- 3.36916 3.37967 3.40856 3.44008 3.47067 Alpha virt. eigenvalues -- 3.47909 3.50042 3.53692 3.56625 3.58486 Alpha virt. eigenvalues -- 3.60643 3.63166 3.64602 3.69358 3.71550 Alpha virt. eigenvalues -- 3.71966 3.79868 3.81431 3.83714 3.84762 Alpha virt. eigenvalues -- 3.93777 3.99589 4.08290 4.11307 4.16293 Alpha virt. eigenvalues -- 4.20052 4.25780 4.30483 4.32427 4.45601 Alpha virt. eigenvalues -- 4.54994 4.83422 5.06171 23.69444 23.77837 Alpha virt. eigenvalues -- 23.97823 24.08560 24.17930 24.34227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443978 -0.054342 -0.183550 -0.002169 -0.001581 -0.001581 2 C -0.054342 5.119087 0.487566 -0.024212 -0.049338 -0.049338 3 C -0.183550 0.487566 5.537007 0.440267 0.376190 0.376190 4 H -0.002169 -0.024212 0.440267 0.596918 -0.028614 -0.028614 5 H -0.001581 -0.049338 0.376190 -0.028614 0.583161 -0.034329 6 H -0.001581 -0.049338 0.376190 -0.028614 -0.034329 0.583161 7 C 0.243841 0.161154 -0.341269 -0.063470 0.031462 0.031462 8 C -0.130678 0.145562 0.049707 0.001340 -0.001718 -0.001718 9 C 0.001619 -0.012542 -0.056064 0.011236 0.001865 0.001865 10 H 0.002279 0.017631 -0.002668 -0.000072 0.000009 0.000009 11 H -0.000371 -0.005131 0.002338 0.000071 -0.000005 -0.000005 12 H 0.003581 0.000515 -0.032538 0.001000 0.000789 0.000789 13 H 0.002456 -0.044355 0.002226 -0.000124 -0.000323 -0.000323 14 H 0.442851 -0.094747 0.004032 -0.000360 -0.000073 -0.000073 15 H 0.389958 -0.018779 -0.003293 -0.000069 -0.001165 0.004195 16 H 0.389958 -0.018779 -0.003293 -0.000069 0.004195 -0.001165 7 8 9 10 11 12 1 C 0.243841 -0.130678 0.001619 0.002279 -0.000371 0.003581 2 C 0.161154 0.145562 -0.012542 0.017631 -0.005131 0.000515 3 C -0.341269 0.049707 -0.056064 -0.002668 0.002338 -0.032538 4 H -0.063470 0.001340 0.011236 -0.000072 0.000071 0.001000 5 H 0.031462 -0.001718 0.001865 0.000009 -0.000005 0.000789 6 H 0.031462 -0.001718 0.001865 0.000009 -0.000005 0.000789 7 C 5.400589 0.127864 0.016050 -0.020114 0.021932 -0.034543 8 C 0.127864 4.973602 0.456841 -0.041836 -0.034636 0.418400 9 C 0.016050 0.456841 5.200387 0.396621 0.391377 -0.055721 10 H -0.020114 -0.041836 0.396621 0.587925 -0.039787 0.008529 11 H 0.021932 -0.034636 0.391377 -0.039787 0.588057 -0.011577 12 H -0.034543 0.418400 -0.055721 0.008529 -0.011577 0.626573 13 H 0.392452 -0.018342 -0.020584 0.005452 -0.000428 0.004616 14 H 0.013562 0.001500 -0.000007 0.000006 0.000001 0.000029 15 H -0.010347 0.000597 -0.000269 0.000003 -0.000001 0.000024 16 H -0.010347 0.000597 -0.000269 0.000003 -0.000001 0.000024 13 14 15 16 1 C 0.002456 0.442851 0.389958 0.389958 2 C -0.044355 -0.094747 -0.018779 -0.018779 3 C 0.002226 0.004032 -0.003293 -0.003293 4 H -0.000124 -0.000360 -0.000069 -0.000069 5 H -0.000323 -0.000073 -0.001165 0.004195 6 H -0.000323 -0.000073 0.004195 -0.001165 7 C 0.392452 0.013562 -0.010347 -0.010347 8 C -0.018342 0.001500 0.000597 0.000597 9 C -0.020584 -0.000007 -0.000269 -0.000269 10 H 0.005452 0.000006 0.000003 0.000003 11 H -0.000428 0.000001 -0.000001 -0.000001 12 H 0.004616 0.000029 0.000024 0.000024 13 H 0.599368 0.006826 0.000313 0.000313 14 H 0.006826 0.570329 -0.027172 -0.027172 15 H 0.000313 -0.027172 0.585459 -0.038616 16 H 0.000313 -0.027172 -0.038616 0.585459 Mulliken charges: 1 1 C -0.546251 2 C 0.440045 3 C -0.652849 4 H 0.096940 5 H 0.119474 6 H 0.119474 7 C 0.039720 8 C 0.052917 9 C -0.332406 10 H 0.086010 11 H 0.088165 12 H 0.069509 13 H 0.070459 14 H 0.110466 15 H 0.119163 16 H 0.119163 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.197459 2 C 0.440045 3 C -0.316962 7 C 0.110179 8 C 0.122427 9 C -0.158230 Electronic spatial extent (au): = 774.7524 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3001 Y= -0.6747 Z= 0.0000 Tot= 0.7384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7275 YY= -38.0158 ZZ= -41.6957 XY= 0.4713 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0855 YY= 0.7972 ZZ= -2.8827 XY= 0.4713 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8557 YYY= 0.8325 ZZZ= 0.0000 XYY= 2.4848 XXY= 1.9925 XXZ= -0.0000 XZZ= 2.4553 YZZ= -6.5270 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.8383 YYYY= -764.7050 ZZZZ= -63.9546 XXXY= 33.2451 XXXZ= -0.0000 YYYX= 36.1741 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -170.4867 XXZZ= -55.7795 YYZZ= -146.8485 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 10.4156 N-N= 2.181970973325D+02 E-N=-9.797012106814D+02 KE= 2.335636378347D+02 Symmetry A' KE= 2.253303656739D+02 Symmetry A" KE= 8.233272160821D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003842470 -0.000000000 0.025216796 2 6 0.032110682 0.000000000 -0.023159026 3 6 -0.015079125 -0.000000000 -0.016740863 4 1 0.011540512 0.000000000 -0.008818052 5 1 0.004311961 -0.000044070 -0.000105434 6 1 0.004311961 0.000044070 -0.000105434 7 6 -0.008906989 -0.000000000 0.056628700 8 6 -0.000646675 0.000000000 -0.048789782 9 6 -0.020541991 -0.000000000 0.019276104 10 1 0.000731915 -0.000000000 0.006592867 11 1 -0.005618337 -0.000000000 -0.004117848 12 1 -0.010301482 -0.000000000 -0.003498040 13 1 -0.000292583 -0.000000000 0.007794091 14 1 0.000920939 0.000000000 -0.001889253 15 1 0.001808371 0.000088549 -0.004142412 16 1 0.001808371 -0.000088548 -0.004142412 ------------------------------------------------------------------- Cartesian Forces: Max 0.056628700 RMS 0.014253239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059028454 RMS 0.015885546 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01001 0.01765 Eigenvalues --- 0.01765 0.03293 0.03293 0.03293 0.07243 Eigenvalues --- 0.07243 0.07243 0.07243 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.64754 0.64754 RFO step: Lambda=-4.75411394D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.21240464 RMS(Int)= 0.00953806 Iteration 2 RMS(Cart)= 0.01622959 RMS(Int)= 0.00011489 Iteration 3 RMS(Cart)= 0.00012211 RMS(Int)= 0.00010899 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010899 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01504 0.00000 -0.03418 -0.03418 2.87600 R2 2.05980 -0.00024 0.00000 -0.00046 -0.00046 2.05935 R3 2.05980 0.00231 0.00000 0.00441 0.00441 2.06421 R4 2.05980 0.00231 0.00000 0.00441 0.00441 2.06421 R5 2.91018 -0.00848 0.00000 -0.01927 -0.01927 2.89091 R6 2.47365 0.05641 0.00000 0.06136 0.06136 2.53501 R7 2.05980 -0.01078 0.00000 -0.02059 -0.02059 2.03921 R8 2.05980 0.00232 0.00000 0.00444 0.00444 2.06424 R9 2.05980 0.00232 0.00000 0.00444 0.00444 2.06424 R10 2.91018 -0.03054 0.00000 -0.06938 -0.06938 2.84080 R11 2.05980 -0.00364 0.00000 -0.00696 -0.00696 2.05284 R12 2.47365 0.03290 0.00000 0.03578 0.03578 2.50943 R13 2.05980 -0.01067 0.00000 -0.02039 -0.02039 2.03941 R14 2.05980 -0.00393 0.00000 -0.00751 -0.00751 2.05229 R15 2.05980 -0.00412 0.00000 -0.00787 -0.00787 2.05193 A1 1.91063 0.00189 0.00000 0.00783 0.00775 1.91839 A2 1.91063 0.00382 0.00000 0.01343 0.01336 1.92400 A3 1.91063 0.00382 0.00000 0.01343 0.01336 1.92400 A4 1.91063 -0.00241 0.00000 -0.00784 -0.00791 1.90272 A5 1.91063 -0.00241 0.00000 -0.00784 -0.00791 1.90272 A6 1.91063 -0.00470 0.00000 -0.01901 -0.01907 1.89157 A7 2.09440 -0.03715 0.00000 -0.09440 -0.09440 1.99999 A8 2.09440 -0.01403 0.00000 -0.03565 -0.03565 2.05875 A9 2.09440 0.05118 0.00000 0.13005 0.13005 2.22444 A10 1.91063 0.01426 0.00000 0.05589 0.05546 1.96610 A11 1.91063 0.00106 0.00000 0.00188 0.00164 1.91227 A12 1.91063 0.00106 0.00000 0.00188 0.00164 1.91227 A13 1.91063 -0.00580 0.00000 -0.01715 -0.01756 1.89307 A14 1.91063 -0.00580 0.00000 -0.01715 -0.01756 1.89307 A15 1.91063 -0.00479 0.00000 -0.02536 -0.02540 1.88523 A16 2.09440 0.05903 0.00000 0.16680 0.16680 2.26119 A17 2.09440 -0.02241 0.00000 -0.05753 -0.05753 2.03687 A18 2.09440 -0.03662 0.00000 -0.10927 -0.10927 1.98512 A19 2.09440 0.00827 0.00000 0.02336 0.02336 2.11775 A20 2.09440 -0.00195 0.00000 -0.00372 -0.00372 2.09067 A21 2.09440 -0.00632 0.00000 -0.01964 -0.01964 2.07476 A22 2.09440 0.00348 0.00000 0.01268 0.01268 2.10707 A23 2.09440 0.00405 0.00000 0.01474 0.01474 2.10913 A24 2.09440 -0.00753 0.00000 -0.02742 -0.02742 2.06698 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00054 0.00000 0.00342 0.00342 -1.04377 D4 2.09440 0.00054 0.00000 0.00342 0.00342 2.09782 D5 1.04720 -0.00054 0.00000 -0.00342 -0.00342 1.04377 D6 -2.09440 -0.00054 0.00000 -0.00342 -0.00342 -2.09782 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00228 0.00000 0.01437 0.01452 -1.03268 D9 1.04720 -0.00228 0.00000 -0.01437 -0.01452 1.03268 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.09440 0.00228 0.00000 0.01437 0.01452 2.10891 D12 -2.09440 -0.00228 0.00000 -0.01437 -0.01452 -2.10891 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059028 0.000450 NO RMS Force 0.015886 0.000300 NO Maximum Displacement 0.800907 0.001800 NO RMS Displacement 0.216295 0.001200 NO Predicted change in Energy=-2.451631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024835 0.000000 0.102428 2 6 0 0.084322 -0.000000 1.620422 3 6 0 1.517449 0.000000 2.155626 4 1 0 1.558326 0.000000 3.233953 5 1 0 2.044688 -0.883817 1.789414 6 1 0 2.044688 0.883817 1.789414 7 6 0 -1.052432 -0.000000 2.332692 8 6 0 -1.248292 -0.000000 3.823164 9 6 0 -2.462811 -0.000000 4.360147 10 1 0 -3.347824 -0.000000 3.730700 11 1 0 -2.594998 -0.000000 5.437908 12 1 0 -0.389501 -0.000000 4.476750 13 1 0 -1.981377 -0.000000 1.769538 14 1 0 -1.073408 -0.000000 -0.194338 15 1 0 0.462223 0.885832 -0.311410 16 1 0 0.462223 -0.885832 -0.311410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521914 0.000000 3 C 2.567930 1.529803 0.000000 4 H 3.508967 2.185445 1.079102 0.000000 5 H 2.812469 2.157018 1.092348 1.761924 0.000000 6 H 2.812469 2.157018 1.092348 1.761924 1.767634 7 C 2.455612 1.341468 2.575974 2.761943 3.266257 8 C 3.916723 2.574477 3.229552 2.867799 3.970011 9 C 4.906312 3.740853 4.549988 4.175866 5.263777 10 H 4.920021 4.029007 5.113878 4.931234 5.799044 11 H 5.922253 4.663899 5.261710 4.701863 5.968193 12 H 4.389496 2.895361 3.004010 2.310535 3.732048 13 H 2.570468 2.071074 3.520064 3.830667 4.121981 14 H 1.089759 2.152602 3.497838 4.321945 3.799859 15 H 1.092331 2.158584 2.825680 3.815199 3.170066 16 H 1.092331 2.158584 2.825680 3.815199 2.630145 6 7 8 9 10 6 H 0.000000 7 C 3.266257 0.000000 8 C 3.970011 1.503285 0.000000 9 C 5.263777 2.469766 1.327934 0.000000 10 H 5.799044 2.687611 2.101567 1.086026 0.000000 11 H 5.968193 3.467258 2.102621 1.085837 1.865826 12 H 3.732048 2.244206 1.079211 2.076587 3.050946 13 H 4.121981 1.086316 2.180549 2.634965 2.390259 14 H 3.799859 2.527117 4.021307 4.761699 4.536397 15 H 2.630145 3.173351 4.561278 5.582470 5.624928 16 H 3.170066 3.173351 4.561278 5.582470 5.624928 11 12 13 14 15 11 H 0.000000 12 H 2.405835 0.000000 13 H 3.719338 3.140552 0.000000 14 H 5.834161 4.720889 2.163612 0.000000 15 H 6.571602 4.943340 3.329598 1.776673 0.000000 16 H 6.571602 4.943340 3.329598 1.776673 1.771665 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -2.248283 -0.411863 0.000000 2 6 0 -0.732484 -0.548149 0.000000 3 6 0 -0.222994 -1.990618 0.000000 4 1 0 0.854430 -2.050771 0.000000 5 1 0 -0.598576 -2.511224 0.883817 6 1 0 -0.598576 -2.511224 -0.883817 7 6 0 0.000000 0.575686 -0.000000 8 6 0 1.493736 0.744861 -0.000000 9 6 0 2.052352 1.949583 -0.000000 10 1 0 1.438832 2.845711 -0.000000 11 1 0 3.132304 2.062475 -0.000000 12 1 0 2.131860 -0.125481 -0.000000 13 1 0 -0.546453 1.514553 -0.000000 14 1 0 -2.526251 0.641849 0.000000 15 1 0 -2.670765 -0.891444 -0.885832 16 1 0 -2.670765 -0.891444 0.885832 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4231312 1.9038384 1.5444530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6316272581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.58D-06 NBF= 156 66 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 156 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240739/Gau-43121.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.851455 -0.000000 0.000000 0.524428 Ang= 63.26 deg. 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') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -234.700415251 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557180 -0.000000000 0.012297114 2 6 0.006570215 0.000000000 -0.005736251 3 6 -0.018176211 -0.000000000 -0.006656176 4 1 0.000342266 -0.000000000 0.006915609 5 1 0.001603495 -0.000065179 -0.000592436 6 1 0.001603495 0.000065179 -0.000592436 7 6 0.002238666 -0.000000000 0.027695684 8 6 0.005651576 0.000000000 -0.032190852 9 6 -0.004890142 -0.000000000 0.005496083 10 1 -0.000494172 -0.000000000 0.002562535 11 1 -0.002085524 -0.000000000 -0.002312180 12 1 0.005130913 0.000000000 -0.000043623 13 1 -0.001104881 -0.000000000 0.001132106 14 1 0.000821106 0.000000000 -0.002869933 15 1 0.001116009 0.000008411 -0.002552622 16 1 0.001116009 -0.000008411 -0.002552622 ------------------------------------------------------------------- Cartesian Forces: Max 0.032190852 RMS 0.007388366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026691724 RMS 0.005174080 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-02 DEPred=-2.45D-02 R= 5.49D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0430D-01 Trust test= 5.49D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01095 0.01751 Eigenvalues --- 0.01802 0.03293 0.03293 0.03293 0.06803 Eigenvalues --- 0.07100 0.07112 0.07231 0.15631 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.21552 0.23148 Eigenvalues --- 0.24228 0.26088 0.28456 0.28519 0.33832 Eigenvalues --- 0.34764 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.43615 Eigenvalues --- 0.64116 0.70275 RFO step: Lambda=-5.17337446D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08031. Iteration 1 RMS(Cart)= 0.05735118 RMS(Int)= 0.00096248 Iteration 2 RMS(Cart)= 0.00131301 RMS(Int)= 0.00004958 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004958 ClnCor: largest displacement from symmetrization is 9.04D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87600 -0.00457 0.00274 -0.02177 -0.01903 2.85697 R2 2.05935 -0.00001 0.00004 -0.00012 -0.00009 2.05926 R3 2.06421 0.00147 -0.00035 0.00480 0.00445 2.06866 R4 2.06421 0.00147 -0.00035 0.00480 0.00445 2.06866 R5 2.89091 -0.01403 0.00155 -0.04848 -0.04693 2.84398 R6 2.53501 -0.00253 -0.00493 0.01112 0.00620 2.54120 R7 2.03921 0.00692 0.00165 0.01341 0.01506 2.05427 R8 2.06424 0.00103 -0.00036 0.00365 0.00329 2.06753 R9 2.06424 0.00103 -0.00036 0.00365 0.00329 2.06753 R10 2.84080 -0.02669 0.00557 -0.09926 -0.09369 2.74711 R11 2.05284 0.00036 0.00056 -0.00062 -0.00006 2.05278 R12 2.50943 0.00915 -0.00287 0.02143 0.01856 2.52799 R13 2.03941 0.00406 0.00164 0.00601 0.00765 2.04706 R14 2.05229 -0.00108 0.00060 -0.00449 -0.00388 2.04841 R15 2.05193 -0.00204 0.00063 -0.00705 -0.00642 2.04551 A1 1.91839 0.00387 -0.00062 0.02602 0.02519 1.94358 A2 1.92400 0.00166 -0.00107 0.01009 0.00892 1.93292 A3 1.92400 0.00166 -0.00107 0.01009 0.00892 1.93292 A4 1.90272 -0.00221 0.00064 -0.01071 -0.01027 1.89246 A5 1.90272 -0.00221 0.00064 -0.01071 -0.01027 1.89246 A6 1.89157 -0.00296 0.00153 -0.02595 -0.02442 1.86715 A7 1.99999 0.00017 0.00758 -0.01905 -0.01147 1.98853 A8 2.05875 0.01282 0.00286 0.03869 0.04155 2.10030 A9 2.22444 -0.01298 -0.01044 -0.01964 -0.03008 2.19436 A10 1.96610 -0.00013 -0.00445 0.00977 0.00532 1.97142 A11 1.91227 0.00112 -0.00013 0.00623 0.00611 1.91838 A12 1.91227 0.00112 -0.00013 0.00623 0.00611 1.91838 A13 1.89307 -0.00028 0.00141 -0.00430 -0.00288 1.89019 A14 1.89307 -0.00028 0.00141 -0.00430 -0.00288 1.89019 A15 1.88523 -0.00165 0.00204 -0.01493 -0.01289 1.87235 A16 2.26119 -0.00880 -0.01340 -0.00227 -0.01567 2.24553 A17 2.03687 0.00598 0.00462 0.01460 0.01922 2.05609 A18 1.98512 0.00282 0.00878 -0.01233 -0.00355 1.98157 A19 2.11775 0.00591 -0.00188 0.02882 0.02694 2.14469 A20 2.09067 -0.00616 0.00030 -0.03078 -0.03048 2.06019 A21 2.07476 0.00025 0.00158 0.00196 0.00354 2.07830 A22 2.10707 0.00164 -0.00102 0.01141 0.01040 2.11747 A23 2.10913 0.00159 -0.00118 0.01150 0.01032 2.11945 A24 2.06698 -0.00323 0.00220 -0.02291 -0.02071 2.04627 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04377 0.00078 -0.00027 0.00969 0.00950 -1.03428 D4 2.09782 0.00078 -0.00027 0.00969 0.00950 2.10732 D5 1.04377 -0.00078 0.00027 -0.00969 -0.00950 1.03428 D6 -2.09782 -0.00078 0.00027 -0.00969 -0.00950 -2.10732 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.03268 0.00033 -0.00117 0.00537 0.00420 -1.02848 D9 1.03268 -0.00033 0.00117 -0.00537 -0.00420 1.02848 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D11 2.10891 0.00033 -0.00117 0.00537 0.00420 2.11311 D12 -2.10891 -0.00033 0.00117 -0.00537 -0.00420 -2.11311 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026692 0.000450 NO RMS Force 0.005174 0.000300 NO Maximum Displacement 0.171674 0.001800 NO RMS Displacement 0.057375 0.001200 NO Predicted change in Energy=-2.844867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002709 0.000000 0.098971 2 6 0 0.057281 -0.000000 1.609831 3 6 0 1.453981 0.000000 2.170327 4 1 0 1.474628 0.000000 3.257204 5 1 0 1.997573 -0.881067 1.816398 6 1 0 1.997573 0.881067 1.816398 7 6 0 -1.078042 -0.000000 2.330515 8 6 0 -1.236367 -0.000000 3.775574 9 6 0 -2.432219 -0.000000 4.375181 10 1 0 -3.350993 -0.000000 3.799986 11 1 0 -2.522906 -0.000000 5.453815 12 1 0 -0.341412 -0.000000 4.385904 13 1 0 -2.020793 -0.000000 1.790852 14 1 0 -1.025824 -0.000000 -0.261023 15 1 0 0.511627 0.879856 -0.307467 16 1 0 0.511627 -0.879856 -0.307467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511845 0.000000 3 C 2.529171 1.504967 0.000000 4 H 3.484391 2.173180 1.087073 0.000000 5 H 2.775845 2.140954 1.094092 1.767957 0.000000 6 H 2.775845 2.140954 1.094092 1.767957 1.762133 7 C 2.479478 1.344747 2.537085 2.715673 3.240371 8 C 3.879783 2.522691 3.132856 2.760108 3.882398 9 C 4.920858 3.720856 4.468101 4.063659 5.191021 10 H 4.994479 4.051309 5.073811 4.856051 5.772179 11 H 5.920564 4.629641 5.157220 4.561291 5.868715 12 H 4.300723 2.804557 2.851704 2.138215 3.584619 13 H 2.637616 2.085943 3.495433 3.790535 4.113903 14 H 1.089714 2.161761 3.472880 4.316270 3.772651 15 H 1.094685 2.157917 2.793141 3.795839 3.133638 16 H 1.094685 2.157917 2.793141 3.795839 2.592073 6 7 8 9 10 6 H 0.000000 7 C 3.240371 0.000000 8 C 3.882398 1.453707 0.000000 9 C 5.191021 2.452438 1.337756 0.000000 10 H 5.772179 2.706593 2.114767 1.083972 0.000000 11 H 5.868715 3.441313 2.114634 1.082440 1.849561 12 H 3.584619 2.183404 1.083258 2.090835 3.066085 13 H 4.113903 1.086285 2.134115 2.616873 2.409575 14 H 3.772651 2.592064 4.042084 4.844825 4.679552 15 H 2.592073 3.203145 4.527786 5.600675 5.706588 16 H 3.133638 3.203145 4.527786 5.600675 5.706588 11 12 13 14 15 11 H 0.000000 12 H 2.428858 0.000000 13 H 3.697217 3.091055 0.000000 14 H 5.907675 4.697058 2.280385 0.000000 15 H 6.570761 4.850727 3.404444 1.772021 0.000000 16 H 6.570761 4.850727 3.404444 1.772021 1.759712 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -2.247194 -0.451558 0.000000 2 6 0 -0.737300 -0.528341 0.000000 3 6 0 -0.197403 -1.933131 0.000000 4 1 0 0.889054 -1.969759 0.000000 5 1 0 -0.559286 -2.471461 0.881067 6 1 0 -0.559286 -2.471461 -0.881067 7 6 0 -0.000000 0.596263 -0.000000 8 6 0 1.447231 0.733321 -0.000000 9 6 0 2.064357 1.920226 -0.000000 10 1 0 1.502735 2.847359 -0.000000 11 1 0 3.144208 1.995044 -0.000000 12 1 0 2.044336 -0.170512 0.000000 13 1 0 -0.525742 1.546847 -0.000000 14 1 0 -2.592026 0.582157 -0.000000 15 1 0 -2.661071 -0.954445 -0.879856 16 1 0 -2.661071 -0.954445 0.879856 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7026662 1.9271827 1.5714624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2051085830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.51D-06 NBF= 156 66 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 156 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240739/Gau-43121.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001344 Ang= -0.15 deg. 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') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -234.703508087 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001543396 -0.000000000 0.004822226 2 6 -0.000371770 0.000000000 -0.004377915 3 6 -0.004776510 -0.000000000 0.001301733 4 1 0.000937927 0.000000000 0.001248306 5 1 0.001256118 0.000113236 0.000028649 6 1 0.001256118 -0.000113236 0.000028649 7 6 0.000824180 0.000000000 0.001415269 8 6 -0.000383585 0.000000000 -0.003157953 9 6 0.002442715 0.000000000 0.001632696 10 1 -0.000523484 -0.000000000 -0.000009823 11 1 -0.000469054 -0.000000000 0.000070980 12 1 0.000906736 0.000000000 0.001532908 13 1 -0.000109551 0.000000000 -0.002406663 14 1 -0.000236355 0.000000000 -0.001026445 15 1 0.000394955 0.000076545 -0.000551309 16 1 0.000394955 -0.000076545 -0.000551309 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822226 RMS 0.001500150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861703 RMS 0.001396437 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-03 DEPred=-2.84D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2583D-01 Trust test= 1.09D+00 RLast= 1.42D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01105 0.01780 Eigenvalues --- 0.01819 0.03293 0.03293 0.03293 0.06719 Eigenvalues --- 0.06862 0.06983 0.07168 0.14743 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16134 0.16619 0.20809 0.23459 Eigenvalues --- 0.25336 0.27046 0.28504 0.31341 0.33734 Eigenvalues --- 0.34718 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35280 0.39196 Eigenvalues --- 0.64594 0.69547 RFO step: Lambda=-3.93347075D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.09926. Iteration 1 RMS(Cart)= 0.02260386 RMS(Int)= 0.00016764 Iteration 2 RMS(Cart)= 0.00029234 RMS(Int)= 0.00001679 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001679 ClnCor: largest displacement from symmetrization is 2.57D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85697 -0.00266 -0.00189 -0.01000 -0.01189 2.84508 R2 2.05926 0.00056 -0.00001 0.00167 0.00166 2.06092 R3 2.06866 0.00045 0.00044 0.00122 0.00166 2.07032 R4 2.06866 0.00045 0.00044 0.00122 0.00166 2.07032 R5 2.84398 -0.00026 -0.00466 0.00189 -0.00276 2.84121 R6 2.54120 -0.00276 0.00062 -0.00186 -0.00124 2.53996 R7 2.05427 0.00127 0.00150 0.00148 0.00298 2.05725 R8 2.06753 0.00052 0.00033 0.00154 0.00187 2.06940 R9 2.06753 0.00052 0.00033 0.00154 0.00187 2.06940 R10 2.74711 -0.00015 -0.00930 0.00345 -0.00585 2.74126 R11 2.05278 0.00129 -0.00001 0.00351 0.00350 2.05628 R12 2.52799 -0.00054 0.00184 -0.00050 0.00134 2.52933 R13 2.04706 0.00161 0.00076 0.00313 0.00389 2.05095 R14 2.04841 0.00045 -0.00039 0.00126 0.00088 2.04929 R15 2.04551 0.00011 -0.00064 0.00043 -0.00021 2.04531 A1 1.94358 0.00124 0.00250 0.00761 0.01007 1.95365 A2 1.93292 0.00021 0.00089 0.00067 0.00153 1.93445 A3 1.93292 0.00021 0.00089 0.00067 0.00153 1.93445 A4 1.89246 -0.00056 -0.00102 -0.00191 -0.00297 1.88948 A5 1.89246 -0.00056 -0.00102 -0.00191 -0.00297 1.88948 A6 1.86715 -0.00064 -0.00242 -0.00575 -0.00817 1.85898 A7 1.98853 0.00329 -0.00114 0.00945 0.00831 1.99684 A8 2.10030 0.00157 0.00412 0.00107 0.00519 2.10549 A9 2.19436 -0.00486 -0.00299 -0.01052 -0.01350 2.18086 A10 1.97142 0.00093 0.00053 0.01015 0.01062 1.98204 A11 1.91838 0.00103 0.00061 0.00563 0.00620 1.92458 A12 1.91838 0.00103 0.00061 0.00563 0.00620 1.92458 A13 1.89019 -0.00090 -0.00029 -0.00551 -0.00585 1.88435 A14 1.89019 -0.00090 -0.00029 -0.00551 -0.00585 1.88435 A15 1.87235 -0.00136 -0.00128 -0.01181 -0.01309 1.85925 A16 2.24553 -0.00456 -0.00156 -0.01081 -0.01237 2.23316 A17 2.05609 0.00019 0.00191 -0.00767 -0.00576 2.05032 A18 1.98157 0.00437 -0.00035 0.01848 0.01813 1.99970 A19 2.14469 0.00287 0.00267 0.01261 0.01528 2.15998 A20 2.06019 -0.00066 -0.00303 0.00077 -0.00226 2.05793 A21 2.07830 -0.00221 0.00035 -0.01337 -0.01302 2.06528 A22 2.11747 0.00005 0.00103 0.00017 0.00120 2.11867 A23 2.11945 0.00045 0.00102 0.00286 0.00388 2.12333 A24 2.04627 -0.00050 -0.00206 -0.00303 -0.00508 2.04119 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03428 0.00027 0.00094 0.00315 0.00411 -1.03017 D4 2.10732 0.00027 0.00094 0.00315 0.00411 2.11142 D5 1.03428 -0.00027 -0.00094 -0.00315 -0.00411 1.03017 D6 -2.10732 -0.00027 -0.00094 -0.00315 -0.00411 -2.11142 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02848 0.00022 0.00042 0.00383 0.00427 -1.02421 D9 1.02848 -0.00022 -0.00042 -0.00383 -0.00427 1.02421 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11311 0.00022 0.00042 0.00383 0.00427 2.11738 D12 -2.11311 -0.00022 -0.00042 -0.00383 -0.00427 -2.11738 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.068722 0.001800 NO RMS Displacement 0.022737 0.001200 NO Predicted change in Energy=-2.293131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006321 0.000000 0.093957 2 6 0 0.047254 -0.000000 1.598951 3 6 0 1.432746 0.000000 2.182852 4 1 0 1.446236 0.000000 3.271416 5 1 0 1.989716 -0.877592 1.838158 6 1 0 1.989716 0.877592 1.838158 7 6 0 -1.090187 -0.000000 2.315057 8 6 0 -1.235703 -0.000000 3.758352 9 6 0 -2.417494 -0.000000 4.386729 10 1 0 -3.350827 -0.000000 3.834560 11 1 0 -2.486540 -0.000000 5.466855 12 1 0 -0.332433 -0.000000 4.360029 13 1 0 -2.029376 -0.000000 1.765543 14 1 0 -1.016018 -0.000000 -0.285797 15 1 0 0.522517 0.877894 -0.309910 16 1 0 0.522517 -0.877894 -0.309910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505551 0.000000 3 C 2.529460 1.503504 0.000000 4 H 3.488495 2.180433 1.088648 0.000000 5 H 2.783210 2.144888 1.095079 1.766287 0.000000 6 H 2.783210 2.144888 1.095079 1.766287 1.755185 7 C 2.477017 1.344091 2.526394 2.710731 3.237809 8 C 3.869162 2.511770 3.098842 2.725785 3.854951 9 C 4.929784 3.721114 4.436374 4.021483 5.166128 10 H 5.026187 4.067543 5.060703 4.830005 5.768639 11 H 5.923039 4.623937 5.113265 4.504074 5.828764 12 H 4.279501 2.787062 2.802848 2.085364 3.538698 13 H 2.634059 2.083302 3.487182 3.787814 4.114432 14 H 1.090592 2.163983 3.477164 4.326252 3.783621 15 H 1.095566 2.154141 2.795188 3.801296 3.138248 16 H 1.095566 2.154141 2.795188 3.801296 2.601320 6 7 8 9 10 6 H 0.000000 7 C 3.237809 0.000000 8 C 3.854951 1.450612 0.000000 9 C 5.166128 2.460400 1.338464 0.000000 10 H 5.768639 2.723855 2.116497 1.084436 0.000000 11 H 5.828764 3.447265 2.117446 1.082331 1.846992 12 H 3.538698 2.180850 1.085317 2.085231 3.063792 13 H 4.114432 1.088137 2.145042 2.649764 2.455008 14 H 3.783621 2.601910 4.050111 4.878179 4.735892 15 H 2.601320 3.203430 4.518052 5.610061 5.740220 16 H 3.138248 3.203430 4.518052 5.610061 5.740220 11 12 13 14 15 11 H 0.000000 12 H 2.421826 0.000000 13 H 3.729439 3.100157 0.000000 14 H 5.937629 4.695848 2.287988 0.000000 15 H 6.572377 4.828040 3.404463 1.771545 0.000000 16 H 6.572377 4.828040 3.404463 1.771545 1.755787 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -2.258705 -0.410719 -0.000000 2 6 0 -0.756119 -0.505170 -0.000000 3 6 0 -0.221882 -1.910558 -0.000000 4 1 0 0.865513 -1.962769 0.000000 5 1 0 -0.586173 -2.454913 0.877592 6 1 0 -0.586173 -2.454913 -0.877592 7 6 0 -0.000000 0.606074 -0.000000 8 6 0 1.447559 0.700148 0.000000 9 6 0 2.117584 1.858834 0.000000 10 1 0 1.598971 2.811222 0.000000 11 1 0 3.199483 1.889408 0.000000 12 1 0 2.016719 -0.223956 0.000000 13 1 0 -0.515751 1.564219 -0.000000 14 1 0 -2.601845 0.624484 -0.000000 15 1 0 -2.680681 -0.912219 -0.877894 16 1 0 -2.680681 -0.912219 0.877894 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7288727 1.9348921 1.5774898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4492836212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.68D-06 NBF= 156 66 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 156 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240739/Gau-43121.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999943 -0.000000 -0.000000 0.010672 Ang= 1.22 deg. 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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -234.703776693 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328940 -0.000000000 0.000828247 2 6 0.000036412 0.000000000 -0.000885694 3 6 -0.000642274 -0.000000000 0.000778379 4 1 -0.000015024 0.000000000 -0.000140279 5 1 0.000301579 -0.000086187 -0.000004652 6 1 0.000301579 0.000086187 -0.000004652 7 6 -0.000814587 -0.000000000 -0.000693345 8 6 -0.000551079 -0.000000000 0.001263382 9 6 0.001433974 0.000000000 -0.000452212 10 1 -0.000304726 -0.000000000 -0.000124436 11 1 0.000125283 0.000000000 0.000118099 12 1 0.000025023 -0.000000000 0.000235221 13 1 0.000250029 0.000000000 -0.000482395 14 1 0.000014450 0.000000000 -0.000049047 15 1 0.000084151 0.000042562 -0.000193308 16 1 0.000084151 -0.000042562 -0.000193308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433974 RMS 0.000425838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445370 RMS 0.000400853 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.69D-04 DEPred=-2.29D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 8.4853D-01 1.4208D-01 Trust test= 1.17D+00 RLast= 4.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01097 0.01771 Eigenvalues --- 0.01802 0.03293 0.03293 0.03293 0.06597 Eigenvalues --- 0.06769 0.07012 0.07127 0.13838 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16093 0.16311 0.16447 0.20760 0.23484 Eigenvalues --- 0.25306 0.27113 0.28521 0.31347 0.32864 Eigenvalues --- 0.34612 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34894 0.34990 0.37567 Eigenvalues --- 0.65205 0.68887 RFO step: Lambda=-1.67810718D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.22463. Iteration 1 RMS(Cart)= 0.00757956 RMS(Int)= 0.00001757 Iteration 2 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 ClnCor: largest displacement from symmetrization is 1.88D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84508 -0.00039 -0.00267 0.00029 -0.00239 2.84269 R2 2.06092 0.00000 0.00037 -0.00035 0.00003 2.06095 R3 2.07032 0.00015 0.00037 0.00023 0.00060 2.07092 R4 2.07032 0.00015 0.00037 0.00023 0.00060 2.07092 R5 2.84121 0.00019 -0.00062 0.00087 0.00025 2.84146 R6 2.53996 -0.00021 -0.00028 0.00067 0.00039 2.54035 R7 2.05725 -0.00014 0.00067 -0.00132 -0.00066 2.05659 R8 2.06940 0.00022 0.00042 0.00045 0.00087 2.07027 R9 2.06940 0.00022 0.00042 0.00045 0.00087 2.07027 R10 2.74126 0.00096 -0.00131 0.00371 0.00240 2.74366 R11 2.05628 0.00003 0.00079 -0.00075 0.00004 2.05632 R12 2.52933 -0.00132 0.00030 -0.00216 -0.00186 2.52747 R13 2.05095 0.00015 0.00087 -0.00056 0.00031 2.05126 R14 2.04929 0.00033 0.00020 0.00080 0.00100 2.05028 R15 2.04531 0.00011 -0.00005 0.00027 0.00022 2.04553 A1 1.95365 0.00001 0.00226 -0.00179 0.00047 1.95412 A2 1.93445 0.00017 0.00034 0.00116 0.00150 1.93595 A3 1.93445 0.00017 0.00034 0.00116 0.00150 1.93595 A4 1.88948 -0.00009 -0.00067 -0.00015 -0.00083 1.88865 A5 1.88948 -0.00009 -0.00067 -0.00015 -0.00083 1.88865 A6 1.85898 -0.00019 -0.00184 -0.00020 -0.00204 1.85695 A7 1.99684 0.00090 0.00187 0.00094 0.00281 1.99964 A8 2.10549 0.00032 0.00117 0.00002 0.00119 2.10667 A9 2.18086 -0.00122 -0.00303 -0.00096 -0.00399 2.17687 A10 1.98204 -0.00012 0.00239 -0.00208 0.00029 1.98233 A11 1.92458 0.00026 0.00139 0.00067 0.00206 1.92663 A12 1.92458 0.00026 0.00139 0.00067 0.00206 1.92663 A13 1.88435 -0.00009 -0.00131 0.00025 -0.00108 1.88327 A14 1.88435 -0.00009 -0.00131 0.00025 -0.00108 1.88327 A15 1.85925 -0.00025 -0.00294 0.00037 -0.00257 1.85668 A16 2.23316 -0.00145 -0.00278 -0.00240 -0.00518 2.22799 A17 2.05032 0.00016 -0.00129 0.00018 -0.00112 2.04921 A18 1.99970 0.00128 0.00407 0.00222 0.00629 2.00599 A19 2.15998 0.00043 0.00343 -0.00043 0.00301 2.16298 A20 2.05793 -0.00003 -0.00051 0.00054 0.00003 2.05796 A21 2.06528 -0.00040 -0.00293 -0.00011 -0.00303 2.06224 A22 2.11867 0.00016 0.00027 0.00118 0.00145 2.12012 A23 2.12333 -0.00021 0.00087 -0.00209 -0.00122 2.12212 A24 2.04119 0.00006 -0.00114 0.00091 -0.00023 2.04095 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03017 0.00001 0.00092 -0.00061 0.00031 -1.02985 D4 2.11142 0.00001 0.00092 -0.00061 0.00031 2.11174 D5 1.03017 -0.00001 -0.00092 0.00061 -0.00031 1.02985 D6 -2.11142 -0.00001 -0.00092 0.00061 -0.00031 -2.11174 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02421 -0.00001 0.00096 -0.00063 0.00033 -1.02388 D9 1.02421 0.00001 -0.00096 0.00063 -0.00033 1.02388 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11738 -0.00001 0.00096 -0.00063 0.00033 2.11771 D12 -2.11738 0.00001 -0.00096 0.00063 -0.00033 -2.11771 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.025437 0.001800 NO RMS Displacement 0.007591 0.001200 NO Predicted change in Energy=-1.811438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007952 0.000000 0.091406 2 6 0 0.044352 -0.000000 1.595255 3 6 0 1.426557 0.000000 2.187229 4 1 0 1.434055 0.000000 3.275503 5 1 0 1.987646 -0.877117 1.846568 6 1 0 1.987646 0.877117 1.846568 7 6 0 -1.094555 -0.000000 2.309412 8 6 0 -1.235330 -0.000000 3.754454 9 6 0 -2.412227 -0.000000 4.389885 10 1 0 -3.350308 -0.000000 3.844772 11 1 0 -2.473079 -0.000000 5.470623 12 1 0 -0.329918 -0.000000 4.353203 13 1 0 -2.032152 -0.000000 1.757144 14 1 0 -1.013080 -0.000000 -0.291888 15 1 0 0.525442 0.877482 -0.312567 16 1 0 0.525442 -0.877482 -0.312567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504289 0.000000 3 C 2.530792 1.503637 0.000000 4 H 3.488874 2.180484 1.088300 0.000000 5 H 2.787313 2.146831 1.095539 1.765688 0.000000 6 H 2.787313 2.146831 1.095539 1.765688 1.754235 7 C 2.476908 1.344295 2.524071 2.706880 3.237827 8 C 3.868291 2.509926 3.088987 2.712013 3.846680 9 C 4.932970 3.720852 4.425829 4.004464 5.157197 10 H 5.036434 4.072352 5.056272 4.818111 5.766794 11 H 5.923807 4.621249 5.097828 4.481546 5.813879 12 H 4.275169 2.783228 2.788664 2.067133 3.524721 13 H 2.633763 2.082805 3.485346 3.784178 4.115350 14 H 1.090606 2.163208 3.478196 4.326055 3.787702 15 H 1.095885 2.154345 2.798385 3.803919 3.143011 16 H 1.095885 2.154345 2.798385 3.803919 2.607662 6 7 8 9 10 6 H 0.000000 7 C 3.237827 0.000000 8 C 3.846680 1.451883 0.000000 9 C 5.157197 2.462647 1.337482 0.000000 10 H 5.766794 2.728691 2.116905 1.084963 0.000000 11 H 5.813879 3.448708 2.115954 1.082450 1.847409 12 H 3.524721 2.182143 1.085482 2.082632 3.062884 13 H 4.115350 1.088158 2.150389 2.660035 2.468953 14 H 3.787702 2.602576 4.052442 4.886371 4.751273 15 H 2.607662 3.204549 4.517848 5.613638 5.751076 16 H 3.143011 3.204549 4.517848 5.613638 5.751076 11 12 13 14 15 11 H 0.000000 12 H 2.416975 0.000000 13 H 3.739565 3.104371 0.000000 14 H 5.944589 4.695059 2.288458 0.000000 15 H 6.573157 4.824005 3.405138 1.771285 0.000000 16 H 6.573157 4.824005 3.405138 1.771285 1.754963 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -2.263497 -0.395857 0.000000 2 6 0 -0.762619 -0.497090 0.000000 3 6 0 -0.230816 -1.903542 0.000000 4 1 0 0.856123 -1.957975 0.000000 5 1 0 -0.595362 -2.449415 0.877117 6 1 0 -0.595362 -2.449415 -0.877117 7 6 0 -0.000000 0.609953 -0.000000 8 6 0 1.449769 0.688267 -0.000000 9 6 0 2.135373 1.836659 -0.000000 10 1 0 1.631231 2.797380 -0.000000 11 1 0 3.217730 1.850839 -0.000000 12 1 0 2.008907 -0.242130 -0.000000 13 1 0 -0.511312 1.570499 -0.000000 14 1 0 -2.602394 0.640758 0.000000 15 1 0 -2.689416 -0.895440 -0.877482 16 1 0 -2.689416 -0.895440 0.877482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7309515 1.9369892 1.5789393 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4873598646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.76D-06 NBF= 156 66 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 156 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240739/Gau-43121.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.000000 0.000000 0.003850 Ang= 0.44 deg. 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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -234.703795988 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054932 -0.000000000 -0.000037282 2 6 0.000117204 0.000000000 -0.000008973 3 6 0.000153058 0.000000000 0.000166025 4 1 -0.000038129 -0.000000000 -0.000049900 5 1 -0.000023708 -0.000000245 -0.000009448 6 1 -0.000023708 0.000000245 -0.000009448 7 6 -0.000265931 -0.000000000 -0.000190152 8 6 -0.000076743 -0.000000000 0.000384257 9 6 0.000152636 0.000000000 -0.000285858 10 1 0.000000236 -0.000000000 0.000019726 11 1 0.000051022 0.000000000 0.000053483 12 1 -0.000029224 0.000000000 -0.000070559 13 1 0.000076913 0.000000000 0.000011150 14 1 -0.000027933 -0.000000000 0.000006060 15 1 -0.000005380 -0.000004654 0.000010460 16 1 -0.000005380 0.000004654 0.000010460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384257 RMS 0.000097762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280008 RMS 0.000059665 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.93D-05 DEPred=-1.81D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 8.4853D-01 3.8203D-02 Trust test= 1.07D+00 RLast= 1.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01094 0.01768 Eigenvalues --- 0.01797 0.03293 0.03293 0.03293 0.06584 Eigenvalues --- 0.06757 0.07003 0.07118 0.14250 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16087 0.16217 0.16720 0.20810 0.23291 Eigenvalues --- 0.25138 0.27075 0.28538 0.29821 0.32073 Eigenvalues --- 0.34695 0.34789 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34908 0.35128 0.36683 Eigenvalues --- 0.63577 0.67922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.31968578D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05619 -0.05619 Iteration 1 RMS(Cart)= 0.00064084 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.96D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84269 0.00001 -0.00013 0.00012 -0.00002 2.84268 R2 2.06095 0.00002 0.00000 0.00007 0.00007 2.06102 R3 2.07092 -0.00001 0.00003 -0.00005 -0.00002 2.07090 R4 2.07092 -0.00001 0.00003 -0.00005 -0.00002 2.07090 R5 2.84146 0.00010 0.00001 0.00035 0.00037 2.84183 R6 2.54035 0.00004 0.00002 0.00007 0.00009 2.54044 R7 2.05659 -0.00005 -0.00004 -0.00014 -0.00018 2.05641 R8 2.07027 -0.00001 0.00005 -0.00006 -0.00001 2.07025 R9 2.07027 -0.00001 0.00005 -0.00006 -0.00001 2.07025 R10 2.74366 0.00009 0.00013 0.00018 0.00031 2.74397 R11 2.05632 -0.00007 0.00000 -0.00022 -0.00022 2.05610 R12 2.52747 -0.00028 -0.00010 -0.00036 -0.00046 2.52701 R13 2.05126 -0.00006 0.00002 -0.00022 -0.00021 2.05106 R14 2.05028 -0.00001 0.00006 -0.00008 -0.00002 2.05026 R15 2.04553 0.00005 0.00001 0.00014 0.00015 2.04568 A1 1.95412 -0.00002 0.00003 -0.00015 -0.00012 1.95399 A2 1.93595 -0.00000 0.00008 -0.00007 0.00001 1.93596 A3 1.93595 -0.00000 0.00008 -0.00007 0.00001 1.93596 A4 1.88865 0.00001 -0.00005 0.00009 0.00004 1.88870 A5 1.88865 0.00001 -0.00005 0.00009 0.00004 1.88870 A6 1.85695 0.00001 -0.00011 0.00014 0.00003 1.85698 A7 1.99964 0.00016 0.00016 0.00047 0.00063 2.00027 A8 2.10667 -0.00012 0.00007 -0.00059 -0.00052 2.10615 A9 2.17687 -0.00005 -0.00022 0.00012 -0.00010 2.17677 A10 1.98233 -0.00004 0.00002 -0.00021 -0.00020 1.98214 A11 1.92663 -0.00002 0.00012 -0.00021 -0.00010 1.92654 A12 1.92663 -0.00002 0.00012 -0.00021 -0.00010 1.92654 A13 1.88327 0.00003 -0.00006 0.00022 0.00016 1.88344 A14 1.88327 0.00003 -0.00006 0.00022 0.00016 1.88344 A15 1.85668 0.00002 -0.00014 0.00024 0.00009 1.85677 A16 2.22799 -0.00017 -0.00029 -0.00040 -0.00069 2.22730 A17 2.04921 0.00006 -0.00006 0.00020 0.00013 2.04934 A18 2.00599 0.00012 0.00035 0.00020 0.00055 2.00655 A19 2.16298 -0.00003 0.00017 -0.00025 -0.00008 2.16290 A20 2.05796 -0.00003 0.00000 -0.00021 -0.00021 2.05775 A21 2.06224 0.00006 -0.00017 0.00046 0.00029 2.06254 A22 2.12012 0.00006 0.00008 0.00034 0.00042 2.12054 A23 2.12212 -0.00008 -0.00007 -0.00048 -0.00055 2.12157 A24 2.04095 0.00003 -0.00001 0.00013 0.00012 2.04107 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.02985 -0.00000 0.00002 -0.00004 -0.00002 -1.02988 D4 2.11174 -0.00000 0.00002 -0.00004 -0.00002 2.11171 D5 1.02985 0.00000 -0.00002 0.00004 0.00002 1.02988 D6 -2.11174 0.00000 -0.00002 0.00004 0.00002 -2.11171 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02388 -0.00000 0.00002 -0.00002 0.00000 -1.02388 D9 1.02388 0.00000 -0.00002 0.00002 -0.00000 1.02388 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11771 -0.00000 0.00002 -0.00002 0.00000 2.11771 D12 -2.11771 0.00000 -0.00002 0.00002 -0.00000 -2.11771 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002361 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-3.659852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007797 0.000000 0.091294 2 6 0 0.044380 -0.000000 1.595128 3 6 0 1.426465 0.000000 2.187878 4 1 0 1.433197 0.000000 3.276063 5 1 0 1.987639 -0.877142 1.847443 6 1 0 1.987639 0.877142 1.847443 7 6 0 -1.094855 -0.000000 2.308855 8 6 0 -1.235235 -0.000000 3.754101 9 6 0 -2.411786 -0.000000 4.389659 10 1 0 -3.350200 -0.000000 3.845143 11 1 0 -2.471830 -0.000000 5.470521 12 1 0 -0.329615 -0.000000 4.352338 13 1 0 -2.032204 -0.000000 1.756395 14 1 0 -1.013365 -0.000000 -0.291765 15 1 0 0.525208 0.877483 -0.312748 16 1 0 0.525208 -0.877483 -0.312748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504280 0.000000 3 C 2.531458 1.503831 0.000000 4 H 3.489201 2.180448 1.088207 0.000000 5 H 2.788048 2.146927 1.095532 1.765712 0.000000 6 H 2.788048 2.146927 1.095532 1.765712 1.754283 7 C 2.476574 1.344345 2.524221 2.706758 3.237908 8 C 3.867983 2.509697 3.088317 2.710913 3.845990 9 C 4.932578 3.720504 4.424930 4.002997 5.156275 10 H 5.036619 4.072559 5.055992 4.817129 5.766516 11 H 5.923229 4.620604 5.096317 4.479384 5.812309 12 H 4.274383 2.782459 2.787240 2.065399 3.523285 13 H 2.633280 2.082836 3.485479 3.783966 4.115435 14 H 1.090645 2.163144 3.478706 4.326091 3.788352 15 H 1.095874 2.154336 2.799173 3.804470 3.143857 16 H 1.095874 2.154336 2.799173 3.804470 2.608665 6 7 8 9 10 6 H 0.000000 7 C 3.237908 0.000000 8 C 3.845990 1.452048 0.000000 9 C 5.156275 2.462529 1.337238 0.000000 10 H 5.766516 2.728875 2.116923 1.084950 0.000000 11 H 5.812309 3.448506 2.115482 1.082529 1.847536 12 H 3.523285 2.182068 1.085374 2.082506 3.062871 13 H 4.115435 1.088041 2.150812 2.660482 2.469815 14 H 3.788352 2.601896 4.051945 4.885827 4.751295 15 H 2.608665 3.204276 4.517566 5.613247 5.751246 16 H 3.143857 3.204276 4.517566 5.613247 5.751246 11 12 13 14 15 11 H 0.000000 12 H 2.416489 0.000000 13 H 3.740055 3.104470 0.000000 14 H 5.943994 4.694168 2.287573 0.000000 15 H 6.572551 4.823249 3.404656 1.771334 0.000000 16 H 6.572551 4.823249 3.404656 1.771334 1.754966 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -2.263825 -0.393975 0.000000 2 6 0 -0.763045 -0.496533 0.000000 3 6 0 -0.231534 -1.903304 0.000000 4 1 0 0.855308 -1.957796 0.000000 5 1 0 -0.596272 -2.448994 0.877142 6 1 0 -0.596272 -2.448994 -0.877142 7 6 0 0.000000 0.610276 0.000000 8 6 0 1.450015 0.687081 0.000000 9 6 0 2.136604 1.834600 0.000000 10 1 0 1.633805 2.796011 0.000000 11 1 0 3.219061 1.847142 0.000000 12 1 0 2.007924 -0.243926 0.000000 13 1 0 -0.510783 1.570971 0.000000 14 1 0 -2.601690 0.643017 0.000000 15 1 0 -2.690189 -0.893152 -0.877483 16 1 0 -2.690189 -0.893152 0.877483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7279564 1.9375536 1.5791901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4923976508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.76D-06 NBF= 156 66 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 156 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240739/Gau-43121.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000371 Ang= 0.04 deg. 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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (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(RB3LYP) = -234.703796416 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001023 0.000000000 -0.000033812 2 6 0.000045201 0.000000000 0.000024827 3 6 0.000042065 0.000000000 0.000006721 4 1 -0.000017834 -0.000000000 -0.000007878 5 1 -0.000016489 0.000000773 -0.000003526 6 1 -0.000016489 -0.000000773 -0.000003526 7 6 -0.000050697 -0.000000000 -0.000032264 8 6 -0.000006730 -0.000000000 0.000066195 9 6 -0.000006267 0.000000000 -0.000034391 10 1 0.000007326 0.000000000 0.000009253 11 1 0.000004323 -0.000000000 0.000009360 12 1 0.000002478 0.000000000 -0.000019686 13 1 0.000012281 0.000000000 0.000007437 14 1 0.000003071 -0.000000000 0.000012795 15 1 -0.000001631 -0.000000122 -0.000000752 16 1 -0.000001631 0.000000122 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066195 RMS 0.000018738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035226 RMS 0.000010512 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.28D-07 DEPred=-3.66D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.69D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01093 0.01769 Eigenvalues --- 0.01797 0.03293 0.03293 0.03293 0.06586 Eigenvalues --- 0.06758 0.06996 0.07132 0.14456 0.14618 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16079 Eigenvalues --- 0.16142 0.16185 0.16549 0.20693 0.22675 Eigenvalues --- 0.25225 0.27331 0.28903 0.29419 0.32155 Eigenvalues --- 0.34668 0.34731 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34910 0.34962 0.35215 0.36185 Eigenvalues --- 0.63532 0.67244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.73809366D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21892 -0.23187 0.01296 Iteration 1 RMS(Cart)= 0.00009770 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.55D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00002 0.00003 0.00006 0.00009 2.84277 R2 2.06102 -0.00001 0.00002 -0.00004 -0.00002 2.06100 R3 2.07090 -0.00000 -0.00001 0.00001 -0.00000 2.07090 R4 2.07090 -0.00000 -0.00001 0.00001 -0.00000 2.07090 R5 2.84183 -0.00001 0.00008 -0.00010 -0.00003 2.84180 R6 2.54044 0.00004 0.00002 0.00005 0.00006 2.54051 R7 2.05641 -0.00001 -0.00003 -0.00000 -0.00003 2.05638 R8 2.07025 -0.00001 -0.00001 -0.00001 -0.00003 2.07023 R9 2.07025 -0.00001 -0.00001 -0.00001 -0.00003 2.07023 R10 2.74397 0.00003 0.00004 0.00011 0.00014 2.74412 R11 2.05610 -0.00001 -0.00005 -0.00000 -0.00005 2.05605 R12 2.52701 -0.00001 -0.00008 0.00004 -0.00003 2.52698 R13 2.05106 -0.00001 -0.00005 0.00001 -0.00004 2.05102 R14 2.05026 -0.00001 -0.00002 -0.00002 -0.00004 2.05022 R15 2.04568 0.00001 0.00003 0.00000 0.00003 2.04572 A1 1.95399 -0.00002 -0.00003 -0.00011 -0.00014 1.95385 A2 1.93596 0.00000 -0.00002 0.00005 0.00004 1.93600 A3 1.93596 0.00000 -0.00002 0.00005 0.00004 1.93600 A4 1.88870 0.00000 0.00002 0.00000 0.00002 1.88872 A5 1.88870 0.00000 0.00002 0.00000 0.00002 1.88872 A6 1.85698 0.00000 0.00003 0.00000 0.00003 1.85701 A7 2.00027 0.00001 0.00010 -0.00006 0.00004 2.00031 A8 2.10615 -0.00001 -0.00013 0.00005 -0.00008 2.10607 A9 2.17677 0.00001 0.00003 0.00001 0.00003 2.17680 A10 1.98214 -0.00002 -0.00005 -0.00010 -0.00015 1.98199 A11 1.92654 -0.00001 -0.00005 -0.00004 -0.00009 1.92645 A12 1.92654 -0.00001 -0.00005 -0.00004 -0.00009 1.92645 A13 1.88344 0.00002 0.00005 0.00006 0.00011 1.88355 A14 1.88344 0.00002 0.00005 0.00006 0.00011 1.88355 A15 1.85677 0.00002 0.00005 0.00009 0.00014 1.85691 A16 2.22730 -0.00002 -0.00008 -0.00001 -0.00010 2.22720 A17 2.04934 0.00001 0.00004 -0.00000 0.00004 2.04938 A18 2.00655 0.00001 0.00004 0.00002 0.00006 2.00660 A19 2.16290 0.00000 -0.00006 0.00006 0.00001 2.16291 A20 2.05775 -0.00002 -0.00005 -0.00009 -0.00014 2.05761 A21 2.06254 0.00002 0.00010 0.00003 0.00013 2.06267 A22 2.12054 0.00001 0.00007 -0.00000 0.00007 2.12061 A23 2.12157 -0.00001 -0.00010 0.00003 -0.00007 2.12150 A24 2.04107 0.00000 0.00003 -0.00003 0.00000 2.04108 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02988 -0.00000 -0.00001 -0.00004 -0.00004 -1.02992 D4 2.11171 -0.00000 -0.00001 -0.00004 -0.00004 2.11167 D5 1.02988 0.00000 0.00001 0.00004 0.00004 1.02992 D6 -2.11171 0.00000 0.00001 0.00004 0.00004 -2.11167 D7 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -1.02388 -0.00000 -0.00000 -0.00003 -0.00003 -1.02391 D9 1.02388 0.00000 0.00000 0.00003 0.00003 1.02391 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11771 -0.00000 -0.00000 -0.00003 -0.00003 2.11768 D12 -2.11771 0.00000 0.00000 0.00003 0.00003 -2.11768 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.753575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3443 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0882 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0955 -DE/DX = 0.0 ! ! R10 R(7,8) 1.452 -DE/DX = 0.0 ! ! R11 R(7,13) 1.088 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3372 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0854 -DE/DX = 0.0 ! ! R14 R(9,10) 1.085 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.9556 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.9224 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.9224 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.2143 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.2143 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.3969 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6071 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6734 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.7195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.568 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.3825 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.3825 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.913 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.913 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.3852 -DE/DX = 0.0 ! ! A16 A(2,7,8) 127.6148 -DE/DX = 0.0 ! ! A17 A(2,7,13) 117.4185 -DE/DX = 0.0 ! ! A18 A(8,7,13) 114.9667 -DE/DX = 0.0 ! ! A19 A(7,8,9) 123.9252 -DE/DX = 0.0 ! ! A20 A(7,8,12) 117.9002 -DE/DX = 0.0 ! ! A21 A(9,8,12) 118.1746 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.4982 -DE/DX = 0.0 ! ! A23 A(8,9,11) 121.557 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.9449 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.0077 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 120.9923 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 59.0077 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -120.9923 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.664 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.664 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.336 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.336 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,13) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 180.0 -DE/DX = 0.0 ! ! D18 D(2,7,8,12) 0.0 -DE/DX = 0.0 ! ! D19 D(13,7,8,9) 0.0 -DE/DX = 0.0 ! ! D20 D(13,7,8,12) 180.0 -DE/DX = 0.0 ! ! D21 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(7,8,9,11) 180.0 -DE/DX = 0.0 ! ! D23 D(12,8,9,10) 180.0 -DE/DX = 0.0 ! ! D24 D(12,8,9,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007797 0.000000 0.091294 2 6 0 0.044380 -0.000000 1.595128 3 6 0 1.426465 0.000000 2.187878 4 1 0 1.433197 0.000000 3.276063 5 1 0 1.987639 -0.877142 1.847443 6 1 0 1.987639 0.877142 1.847443 7 6 0 -1.094855 -0.000000 2.308855 8 6 0 -1.235235 -0.000000 3.754101 9 6 0 -2.411786 -0.000000 4.389659 10 1 0 -3.350200 -0.000000 3.845143 11 1 0 -2.471830 -0.000000 5.470521 12 1 0 -0.329615 -0.000000 4.352338 13 1 0 -2.032204 -0.000000 1.756395 14 1 0 -1.013365 -0.000000 -0.291765 15 1 0 0.525208 0.877483 -0.312748 16 1 0 0.525208 -0.877483 -0.312748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504280 0.000000 3 C 2.531458 1.503831 0.000000 4 H 3.489201 2.180448 1.088207 0.000000 5 H 2.788048 2.146927 1.095532 1.765712 0.000000 6 H 2.788048 2.146927 1.095532 1.765712 1.754283 7 C 2.476574 1.344345 2.524221 2.706758 3.237908 8 C 3.867983 2.509697 3.088317 2.710913 3.845990 9 C 4.932578 3.720504 4.424930 4.002997 5.156275 10 H 5.036619 4.072559 5.055992 4.817129 5.766516 11 H 5.923229 4.620604 5.096317 4.479384 5.812309 12 H 4.274383 2.782459 2.787240 2.065399 3.523285 13 H 2.633280 2.082836 3.485479 3.783966 4.115435 14 H 1.090645 2.163144 3.478706 4.326091 3.788352 15 H 1.095874 2.154336 2.799173 3.804470 3.143857 16 H 1.095874 2.154336 2.799173 3.804470 2.608665 6 7 8 9 10 6 H 0.000000 7 C 3.237908 0.000000 8 C 3.845990 1.452048 0.000000 9 C 5.156275 2.462529 1.337238 0.000000 10 H 5.766516 2.728875 2.116923 1.084950 0.000000 11 H 5.812309 3.448506 2.115482 1.082529 1.847536 12 H 3.523285 2.182068 1.085374 2.082506 3.062871 13 H 4.115435 1.088041 2.150812 2.660482 2.469815 14 H 3.788352 2.601896 4.051945 4.885827 4.751295 15 H 2.608665 3.204276 4.517566 5.613247 5.751246 16 H 3.143857 3.204276 4.517566 5.613247 5.751246 11 12 13 14 15 11 H 0.000000 12 H 2.416489 0.000000 13 H 3.740055 3.104470 0.000000 14 H 5.943994 4.694168 2.287573 0.000000 15 H 6.572551 4.823249 3.404656 1.771334 0.000000 16 H 6.572551 4.823249 3.404656 1.771334 1.754966 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -2.263825 -0.393975 0.000000 2 6 0 -0.763045 -0.496533 0.000000 3 6 0 -0.231534 -1.903304 0.000000 4 1 0 0.855308 -1.957796 -0.000000 5 1 0 -0.596272 -2.448994 0.877142 6 1 0 -0.596272 -2.448994 -0.877142 7 6 0 -0.000000 0.610276 0.000000 8 6 0 1.450015 0.687081 -0.000000 9 6 0 2.136604 1.834600 -0.000000 10 1 0 1.633805 2.796011 -0.000000 11 1 0 3.219061 1.847142 -0.000000 12 1 0 2.007924 -0.243926 -0.000000 13 1 0 -0.510783 1.570971 0.000000 14 1 0 -2.601690 0.643017 0.000000 15 1 0 -2.690189 -0.893152 -0.877483 16 1 0 -2.690189 -0.893152 0.877483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7279564 1.9375536 1.5791901 ********************************************************************** 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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (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 -- -10.18461 -10.17400 -10.16851 -10.16697 -10.16489 Alpha occ. eigenvalues -- -10.16193 -0.82604 -0.77282 -0.70000 -0.68302 Alpha occ. eigenvalues -- -0.57742 -0.53035 -0.47622 -0.45610 -0.43972 Alpha occ. eigenvalues -- -0.41717 -0.39194 -0.39045 -0.37578 -0.36631 Alpha occ. eigenvalues -- -0.33585 -0.31665 -0.22309 Alpha virt. eigenvalues -- -0.03032 0.00356 0.01912 0.02345 0.03506 Alpha virt. eigenvalues -- 0.03929 0.04468 0.05453 0.05760 0.07463 Alpha virt. eigenvalues -- 0.07703 0.07722 0.08913 0.09726 0.11200 Alpha virt. eigenvalues -- 0.11559 0.11677 0.12324 0.14561 0.15104 Alpha virt. eigenvalues -- 0.15496 0.16068 0.18174 0.18330 0.19281 Alpha virt. eigenvalues -- 0.20059 0.20091 0.20334 0.20969 0.22141 Alpha virt. eigenvalues -- 0.22772 0.23341 0.25160 0.25800 0.26823 Alpha virt. eigenvalues -- 0.27306 0.28927 0.29638 0.36102 0.37183 Alpha virt. eigenvalues -- 0.40334 0.40984 0.42259 0.43502 0.46236 Alpha virt. eigenvalues -- 0.47772 0.49991 0.50865 0.52162 0.52337 Alpha virt. eigenvalues -- 0.53847 0.56005 0.56258 0.57526 0.57784 Alpha virt. eigenvalues -- 0.58474 0.59400 0.60857 0.61424 0.61433 Alpha virt. eigenvalues -- 0.63736 0.66311 0.66766 0.67614 0.69725 Alpha virt. eigenvalues -- 0.70315 0.71987 0.72754 0.73684 0.74989 Alpha virt. eigenvalues -- 0.77233 0.77961 0.79463 0.81114 0.81680 Alpha virt. eigenvalues -- 0.84212 0.85369 0.88754 0.92833 0.95231 Alpha virt. eigenvalues -- 0.98614 1.00354 1.03907 1.04570 1.05773 Alpha virt. eigenvalues -- 1.07493 1.09617 1.14652 1.17884 1.18095 Alpha virt. eigenvalues -- 1.21210 1.24559 1.24632 1.29170 1.29698 Alpha virt. eigenvalues -- 1.31880 1.36398 1.37679 1.40502 1.45175 Alpha virt. eigenvalues -- 1.46309 1.47153 1.53503 1.53984 1.57830 Alpha virt. eigenvalues -- 1.67494 1.69034 1.69965 1.72836 1.77824 Alpha virt. eigenvalues -- 1.80714 1.82164 1.85608 1.89832 1.94539 Alpha virt. eigenvalues -- 1.95584 2.01585 2.07466 2.13304 2.17214 Alpha virt. eigenvalues -- 2.19254 2.20083 2.23691 2.27223 2.30510 Alpha virt. eigenvalues -- 2.33655 2.34886 2.35121 2.35739 2.38422 Alpha virt. eigenvalues -- 2.42967 2.43172 2.46824 2.60328 2.62426 Alpha virt. eigenvalues -- 2.65839 2.66160 2.69407 2.71972 2.73584 Alpha virt. eigenvalues -- 2.75516 2.79139 2.80667 2.82056 2.89214 Alpha virt. eigenvalues -- 2.91232 2.94920 3.00062 3.00181 3.07522 Alpha virt. eigenvalues -- 3.07747 3.11594 3.15056 3.17146 3.19371 Alpha virt. eigenvalues -- 3.20715 3.26281 3.26710 3.32808 3.34020 Alpha virt. eigenvalues -- 3.34460 3.35960 3.42884 3.43100 3.45082 Alpha virt. eigenvalues -- 3.46988 3.51724 3.52885 3.53218 3.55247 Alpha virt. eigenvalues -- 3.58005 3.63453 3.65254 3.66741 3.67161 Alpha virt. eigenvalues -- 3.70261 3.78071 3.78897 3.82099 3.86151 Alpha virt. eigenvalues -- 3.91251 3.95692 4.08471 4.14876 4.17423 Alpha virt. eigenvalues -- 4.18907 4.24581 4.28108 4.35740 4.52330 Alpha virt. eigenvalues -- 4.58686 4.80852 5.07171 23.77166 23.84913 Alpha virt. eigenvalues -- 23.96838 24.10324 24.12255 24.23270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443168 -0.017363 -0.201440 -0.004697 -0.002705 -0.002705 2 C -0.017363 5.169288 0.491758 -0.013484 -0.056300 -0.056300 3 C -0.201440 0.491758 5.477399 0.439416 0.379230 0.379230 4 H -0.004697 -0.013484 0.439416 0.576219 -0.027947 -0.027947 5 H -0.002705 -0.056300 0.379230 -0.027947 0.585874 -0.040460 6 H -0.002705 -0.056300 0.379230 -0.027947 -0.040460 0.585874 7 C 0.231361 0.089976 -0.327241 -0.077612 0.039673 0.039673 8 C -0.118917 0.183864 0.051730 0.020641 -0.004445 -0.004445 9 C -0.005608 -0.004653 -0.033158 0.005494 0.001239 0.001239 10 H 0.001945 0.014891 -0.001587 -0.000001 0.000003 0.000003 11 H -0.000240 -0.004751 0.001399 0.000041 -0.000003 -0.000003 12 H 0.002945 0.000937 -0.011917 0.002942 0.000103 0.000103 13 H 0.003141 -0.056124 0.001899 -0.000207 -0.000272 -0.000272 14 H 0.454467 -0.100757 0.003335 -0.000408 0.000038 0.000038 15 H 0.384404 -0.021570 -0.005300 0.000009 -0.001765 0.005274 16 H 0.384404 -0.021570 -0.005300 0.000009 0.005274 -0.001765 7 8 9 10 11 12 1 C 0.231361 -0.118917 -0.005608 0.001945 -0.000240 0.002945 2 C 0.089976 0.183864 -0.004653 0.014891 -0.004751 0.000937 3 C -0.327241 0.051730 -0.033158 -0.001587 0.001399 -0.011917 4 H -0.077612 0.020641 0.005494 -0.000001 0.000041 0.002942 5 H 0.039673 -0.004445 0.001239 0.000003 -0.000003 0.000103 6 H 0.039673 -0.004445 0.001239 0.000003 -0.000003 0.000103 7 C 5.446023 0.102433 0.008755 -0.009818 0.023444 -0.049897 8 C 0.102433 4.924305 0.495940 -0.053593 -0.024487 0.398295 9 C 0.008755 0.495940 5.151942 0.403809 0.384680 -0.037863 10 H -0.009818 -0.053593 0.403809 0.585081 -0.041245 0.008101 11 H 0.023444 -0.024487 0.384680 -0.041245 0.579608 -0.010613 12 H -0.049897 0.398295 -0.037863 0.008101 -0.010613 0.624861 13 H 0.401128 -0.029579 -0.017803 0.006070 -0.000389 0.007233 14 H 0.011309 0.001468 -0.001080 0.000003 0.000001 0.000042 15 H -0.002939 0.000933 0.000260 0.000001 -0.000000 0.000009 16 H -0.002939 0.000933 0.000260 0.000001 -0.000000 0.000009 13 14 15 16 1 C 0.003141 0.454467 0.384404 0.384404 2 C -0.056124 -0.100757 -0.021570 -0.021570 3 C 0.001899 0.003335 -0.005300 -0.005300 4 H -0.000207 -0.000408 0.000009 0.000009 5 H -0.000272 0.000038 -0.001765 0.005274 6 H -0.000272 0.000038 0.005274 -0.001765 7 C 0.401128 0.011309 -0.002939 -0.002939 8 C -0.029579 0.001468 0.000933 0.000933 9 C -0.017803 -0.001080 0.000260 0.000260 10 H 0.006070 0.000003 0.000001 0.000001 11 H -0.000389 0.000001 -0.000000 -0.000000 12 H 0.007233 0.000042 0.000009 0.000009 13 H 0.616244 0.006486 0.000266 0.000266 14 H 0.006486 0.566072 -0.027029 -0.027029 15 H 0.000266 -0.027029 0.590609 -0.043301 16 H 0.000266 -0.027029 -0.043301 0.590609 Mulliken charges: 1 1 C -0.552160 2 C 0.402160 3 C -0.639451 4 H 0.107533 5 H 0.122465 6 H 0.122465 7 C 0.076671 8 C 0.054926 9 C -0.353451 10 H 0.086336 11 H 0.092558 12 H 0.064708 13 H 0.061912 14 H 0.113044 15 H 0.120141 16 H 0.120141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.198834 2 C 0.402160 3 C -0.286987 7 C 0.138583 8 C 0.119634 9 C -0.174556 Electronic spatial extent (au): = 795.7758 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5899 Y= -0.7052 Z= 0.0000 Tot= 0.9194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3094 YY= -36.9477 ZZ= -41.8812 XY= -0.2844 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4034 YY= 1.7651 ZZ= -3.1684 XY= -0.2844 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0019 YYY= 2.5325 ZZZ= 0.0000 XYY= -1.2610 XXY= -1.0151 XXZ= 0.0000 XZZ= -5.0343 YZZ= -5.0313 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.3459 YYYY= -440.8639 ZZZZ= -64.3354 XXXY= -132.3220 XXXZ= -0.0000 YYYX= -133.9415 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -174.6434 XXZZ= -121.1173 YYZZ= -88.4193 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -48.2313 N-N= 2.174923976508D+02 E-N=-9.782202211475D+02 KE= 2.335668666238D+02 Symmetry A' KE= 2.253698649450D+02 Symmetry A" KE= 8.197001678809D+00 B after Tr= -0.018442 -0.000000 -0.039020 Rot= 0.999994 0.000000 -0.003539 0.000000 Ang= -0.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,8,B11,7,A10,2,D9,0 H,7,B12,8,A11,9,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.50427962 B2=1.50383139 B3=1.08820668 B4=1.09553157 B5=1.09553157 B6=1.34434508 B7=1.45204799 B8=1.33723797 B9=1.08495044 B10=1.08252921 B11=1.08537365 B12=1.08804146 B13=1.09064469 B14=1.09587432 B15=1.09587432 A1=114.60709344 A2=113.56803662 A3=110.38246884 A4=110.38246884 A5=120.6734485 A6=127.61482127 A7=123.92517256 A8=121.49818417 A9=121.55695334 A10=117.90022564 A11=114.96668095 A12=111.95561424 A13=110.92235368 A14=110.92235368 D1=180. D2=-58.66399793 D3=58.66399793 D4=180. D5=180. D6=180. D7=0. D8=180. D9=0. D10=0. D11=180. D12=-59.00772119 D13=59.00772119 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\08-Apr-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H10\\0,1\C,0.007797172,0.000 0000027,0.0912935557\C,0.0443802256,-0.000000001,1.5951282681\C,1.4264 645331,0.000000005,2.1878776293\H,1.4331969559,0.0000000022,3.27606348 56\H,1.9876389218,-0.8771415149,1.8474433638\H,1.9876389123,0.87714153 27,1.8474433684\C,-1.0948554745,-0.000000009,2.3088549046\C,-1.2352349 146,-0.0000000135,3.7541012386\C,-2.4117859269,-0.0000000216,4.3896585 459\H,-3.3501997372,-0.0000000252,3.8451431858\H,-2.4718299159,-0.0000 000247,5.470521266\H,-0.3296146016,-0.0000000102,4.3523384833\H,-2.032 2037329,-0.0000000127,1.7563945245\H,-1.013364912,-0.0000000018,-0.291 7649643\H,0.5252082176,0.8774830019,-0.3127484268\H,0.5252082271,-0.87 74829888,-0.3127484314\\Version=ES64L-G16RevC.01\State=1-A'\HF=-234.70 37964\RMSD=4.298e-09\RMSF=1.874e-05\Dipole=0.2873668,0.,-0.2196885\Qua drupole=1.2932278,-2.3556512,1.0624234,0.,0.2223917,0.\PG=CS [SG(C6H6) ,X(H4)]\\@ The archive entry for this job was punched. SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 9 minutes 44.8 seconds. Elapsed time: 0 days 0 hours 9 minutes 47.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 08:13:22 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/240739/Gau-43121.chk" ----- C6H10 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.007797172,0.0000000027,0.0912935557 C,0,0.0443802256,-0.000000001,1.5951282681 C,0,1.4264645331,0.000000005,2.1878776293 H,0,1.4331969559,0.0000000022,3.2760634856 H,0,1.9876389218,-0.8771415149,1.8474433638 H,0,1.9876389123,0.8771415327,1.8474433684 C,0,-1.0948554745,-0.000000009,2.3088549046 C,0,-1.2352349146,-0.0000000135,3.7541012386 C,0,-2.4117859269,-0.0000000216,4.3896585459 H,0,-3.3501997372,-0.0000000252,3.8451431858 H,0,-2.4718299159,-0.0000000247,5.470521266 H,0,-0.3296146016,-0.0000000102,4.3523384833 H,0,-2.0322037329,-0.0000000127,1.7563945245 H,0,-1.013364912,-0.0000000018,-0.2917649643 H,0,0.5252082176,0.8774830019,-0.3127484268 H,0,0.5252082271,-0.8774829888,-0.3127484314 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5038 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3443 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0882 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.452 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.088 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3372 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.085 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.9556 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.9224 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.9224 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.2143 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 108.2143 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 106.3969 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6071 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.6734 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 124.7195 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.568 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.3825 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.3825 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.913 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 107.913 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.3852 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 127.6148 calculate D2E/DX2 analytically ! ! A17 A(2,7,13) 117.4185 calculate D2E/DX2 analytically ! ! A18 A(8,7,13) 114.9667 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 123.9252 calculate D2E/DX2 analytically ! ! A20 A(7,8,12) 117.9002 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 118.1746 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.4982 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 121.557 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 116.9449 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -59.0077 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 120.9923 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 59.0077 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -120.9923 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -58.664 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.664 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 121.336 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -121.336 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,13) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,13) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,12) 0.0 calculate D2E/DX2 analytically ! ! D19 D(13,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(13,7,8,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,8,9,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(12,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(12,8,9,11) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007797 0.000000 0.091294 2 6 0 0.044380 -0.000000 1.595128 3 6 0 1.426465 0.000000 2.187878 4 1 0 1.433197 0.000000 3.276063 5 1 0 1.987639 -0.877142 1.847443 6 1 0 1.987639 0.877142 1.847443 7 6 0 -1.094855 -0.000000 2.308855 8 6 0 -1.235235 -0.000000 3.754101 9 6 0 -2.411786 -0.000000 4.389659 10 1 0 -3.350200 -0.000000 3.845143 11 1 0 -2.471830 -0.000000 5.470521 12 1 0 -0.329615 -0.000000 4.352338 13 1 0 -2.032204 -0.000000 1.756395 14 1 0 -1.013365 -0.000000 -0.291765 15 1 0 0.525208 0.877483 -0.312748 16 1 0 0.525208 -0.877483 -0.312748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504280 0.000000 3 C 2.531458 1.503831 0.000000 4 H 3.489201 2.180448 1.088207 0.000000 5 H 2.788048 2.146927 1.095532 1.765712 0.000000 6 H 2.788048 2.146927 1.095532 1.765712 1.754283 7 C 2.476574 1.344345 2.524221 2.706758 3.237908 8 C 3.867983 2.509697 3.088317 2.710913 3.845990 9 C 4.932578 3.720504 4.424930 4.002997 5.156275 10 H 5.036619 4.072559 5.055992 4.817129 5.766516 11 H 5.923229 4.620604 5.096317 4.479384 5.812309 12 H 4.274383 2.782459 2.787240 2.065399 3.523285 13 H 2.633280 2.082836 3.485479 3.783966 4.115435 14 H 1.090645 2.163144 3.478706 4.326091 3.788352 15 H 1.095874 2.154336 2.799173 3.804470 3.143857 16 H 1.095874 2.154336 2.799173 3.804470 2.608665 6 7 8 9 10 6 H 0.000000 7 C 3.237908 0.000000 8 C 3.845990 1.452048 0.000000 9 C 5.156275 2.462529 1.337238 0.000000 10 H 5.766516 2.728875 2.116923 1.084950 0.000000 11 H 5.812309 3.448506 2.115482 1.082529 1.847536 12 H 3.523285 2.182068 1.085374 2.082506 3.062871 13 H 4.115435 1.088041 2.150812 2.660482 2.469815 14 H 3.788352 2.601896 4.051945 4.885827 4.751295 15 H 2.608665 3.204276 4.517566 5.613247 5.751246 16 H 3.143857 3.204276 4.517566 5.613247 5.751246 11 12 13 14 15 11 H 0.000000 12 H 2.416489 0.000000 13 H 3.740055 3.104470 0.000000 14 H 5.943994 4.694168 2.287573 0.000000 15 H 6.572551 4.823249 3.404656 1.771334 0.000000 16 H 6.572551 4.823249 3.404656 1.771334 1.754966 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 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 -2.263825 -0.393975 0.000000 2 6 0 -0.763045 -0.496533 0.000000 3 6 0 -0.231534 -1.903304 0.000000 4 1 0 0.855308 -1.957796 0.000000 5 1 0 -0.596272 -2.448994 0.877142 6 1 0 -0.596272 -2.448994 -0.877142 7 6 0 -0.000000 0.610276 -0.000000 8 6 0 1.450015 0.687081 -0.000000 9 6 0 2.136604 1.834600 -0.000000 10 1 0 1.633805 2.796011 -0.000000 11 1 0 3.219061 1.847142 -0.000000 12 1 0 2.007924 -0.243926 -0.000000 13 1 0 -0.510783 1.570971 -0.000000 14 1 0 -2.601690 0.643017 -0.000000 15 1 0 -2.690189 -0.893152 -0.877483 16 1 0 -2.690189 -0.893152 0.877483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7279564 1.9375536 1.5791901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 66 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4923976508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.76D-06 NBF= 156 66 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 156 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240739/Gau-43121.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (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(RB3LYP) = -234.703796416 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 222 NOA= 23 NOB= 23 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.10365207D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.02D-14 2.22D-09 XBig12= 1.10D+02 8.58D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.02D-14 2.22D-09 XBig12= 1.53D+01 9.62D-01. 45 vectors produced by pass 2 Test12= 1.02D-14 2.22D-09 XBig12= 2.67D-01 1.01D-01. 45 vectors produced by pass 3 Test12= 1.02D-14 2.22D-09 XBig12= 8.04D-04 3.85D-03. 45 vectors produced by pass 4 Test12= 1.02D-14 2.22D-09 XBig12= 1.12D-06 1.62D-04. 29 vectors produced by pass 5 Test12= 1.02D-14 2.22D-09 XBig12= 1.50D-09 5.97D-06. 6 vectors produced by pass 6 Test12= 1.02D-14 2.22D-09 XBig12= 2.21D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 1.02D-14 2.22D-09 XBig12= 2.68D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 263 with 45 vectors. Isotropic polarizability for W= 0.000000 83.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (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 -- -10.18461 -10.17400 -10.16851 -10.16697 -10.16489 Alpha occ. eigenvalues -- -10.16193 -0.82604 -0.77282 -0.70000 -0.68302 Alpha occ. eigenvalues -- -0.57742 -0.53035 -0.47622 -0.45610 -0.43972 Alpha occ. eigenvalues -- -0.41717 -0.39194 -0.39045 -0.37578 -0.36631 Alpha occ. eigenvalues -- -0.33585 -0.31665 -0.22309 Alpha virt. eigenvalues -- -0.03032 0.00356 0.01912 0.02345 0.03506 Alpha virt. eigenvalues -- 0.03929 0.04468 0.05453 0.05760 0.07463 Alpha virt. eigenvalues -- 0.07703 0.07722 0.08913 0.09726 0.11200 Alpha virt. eigenvalues -- 0.11559 0.11677 0.12324 0.14561 0.15104 Alpha virt. eigenvalues -- 0.15496 0.16068 0.18174 0.18330 0.19281 Alpha virt. eigenvalues -- 0.20059 0.20091 0.20334 0.20969 0.22141 Alpha virt. eigenvalues -- 0.22772 0.23341 0.25160 0.25800 0.26823 Alpha virt. eigenvalues -- 0.27306 0.28927 0.29638 0.36102 0.37183 Alpha virt. eigenvalues -- 0.40334 0.40984 0.42259 0.43502 0.46236 Alpha virt. eigenvalues -- 0.47772 0.49991 0.50865 0.52162 0.52337 Alpha virt. eigenvalues -- 0.53847 0.56005 0.56258 0.57526 0.57784 Alpha virt. eigenvalues -- 0.58474 0.59400 0.60857 0.61424 0.61433 Alpha virt. eigenvalues -- 0.63736 0.66311 0.66766 0.67614 0.69725 Alpha virt. eigenvalues -- 0.70315 0.71987 0.72754 0.73684 0.74989 Alpha virt. eigenvalues -- 0.77233 0.77961 0.79463 0.81114 0.81680 Alpha virt. eigenvalues -- 0.84212 0.85369 0.88754 0.92833 0.95231 Alpha virt. eigenvalues -- 0.98614 1.00354 1.03907 1.04570 1.05773 Alpha virt. eigenvalues -- 1.07493 1.09617 1.14652 1.17884 1.18095 Alpha virt. eigenvalues -- 1.21210 1.24559 1.24632 1.29170 1.29698 Alpha virt. eigenvalues -- 1.31880 1.36398 1.37679 1.40502 1.45175 Alpha virt. eigenvalues -- 1.46309 1.47153 1.53503 1.53984 1.57830 Alpha virt. eigenvalues -- 1.67494 1.69034 1.69965 1.72836 1.77824 Alpha virt. eigenvalues -- 1.80714 1.82164 1.85608 1.89832 1.94539 Alpha virt. eigenvalues -- 1.95584 2.01585 2.07466 2.13304 2.17214 Alpha virt. eigenvalues -- 2.19254 2.20083 2.23691 2.27223 2.30510 Alpha virt. eigenvalues -- 2.33655 2.34886 2.35121 2.35739 2.38422 Alpha virt. eigenvalues -- 2.42967 2.43172 2.46824 2.60328 2.62426 Alpha virt. eigenvalues -- 2.65839 2.66160 2.69407 2.71972 2.73584 Alpha virt. eigenvalues -- 2.75516 2.79139 2.80667 2.82056 2.89214 Alpha virt. eigenvalues -- 2.91232 2.94920 3.00062 3.00181 3.07522 Alpha virt. eigenvalues -- 3.07747 3.11594 3.15056 3.17146 3.19371 Alpha virt. eigenvalues -- 3.20715 3.26281 3.26710 3.32808 3.34020 Alpha virt. eigenvalues -- 3.34460 3.35960 3.42884 3.43100 3.45082 Alpha virt. eigenvalues -- 3.46988 3.51724 3.52885 3.53218 3.55247 Alpha virt. eigenvalues -- 3.58005 3.63453 3.65254 3.66741 3.67161 Alpha virt. eigenvalues -- 3.70261 3.78071 3.78897 3.82099 3.86151 Alpha virt. eigenvalues -- 3.91251 3.95692 4.08471 4.14876 4.17423 Alpha virt. eigenvalues -- 4.18907 4.24581 4.28108 4.35740 4.52330 Alpha virt. eigenvalues -- 4.58686 4.80852 5.07171 23.77166 23.84913 Alpha virt. eigenvalues -- 23.96838 24.10324 24.12255 24.23270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443168 -0.017363 -0.201440 -0.004697 -0.002705 -0.002705 2 C -0.017363 5.169288 0.491758 -0.013484 -0.056300 -0.056300 3 C -0.201440 0.491758 5.477399 0.439416 0.379230 0.379230 4 H -0.004697 -0.013484 0.439416 0.576219 -0.027947 -0.027947 5 H -0.002705 -0.056300 0.379230 -0.027947 0.585874 -0.040460 6 H -0.002705 -0.056300 0.379230 -0.027947 -0.040460 0.585874 7 C 0.231361 0.089976 -0.327241 -0.077612 0.039673 0.039673 8 C -0.118917 0.183864 0.051730 0.020641 -0.004445 -0.004445 9 C -0.005608 -0.004653 -0.033158 0.005494 0.001239 0.001239 10 H 0.001945 0.014891 -0.001587 -0.000001 0.000003 0.000003 11 H -0.000240 -0.004751 0.001399 0.000041 -0.000003 -0.000003 12 H 0.002945 0.000937 -0.011917 0.002942 0.000103 0.000103 13 H 0.003141 -0.056124 0.001899 -0.000207 -0.000272 -0.000272 14 H 0.454467 -0.100757 0.003335 -0.000408 0.000038 0.000038 15 H 0.384404 -0.021570 -0.005300 0.000009 -0.001765 0.005274 16 H 0.384404 -0.021570 -0.005300 0.000009 0.005274 -0.001765 7 8 9 10 11 12 1 C 0.231361 -0.118917 -0.005608 0.001945 -0.000240 0.002945 2 C 0.089976 0.183864 -0.004653 0.014891 -0.004751 0.000937 3 C -0.327241 0.051730 -0.033158 -0.001587 0.001399 -0.011917 4 H -0.077612 0.020641 0.005494 -0.000001 0.000041 0.002942 5 H 0.039673 -0.004445 0.001239 0.000003 -0.000003 0.000103 6 H 0.039673 -0.004445 0.001239 0.000003 -0.000003 0.000103 7 C 5.446023 0.102433 0.008755 -0.009818 0.023444 -0.049897 8 C 0.102433 4.924305 0.495940 -0.053593 -0.024487 0.398295 9 C 0.008755 0.495940 5.151942 0.403809 0.384680 -0.037863 10 H -0.009818 -0.053593 0.403809 0.585081 -0.041245 0.008101 11 H 0.023444 -0.024487 0.384680 -0.041245 0.579608 -0.010613 12 H -0.049897 0.398295 -0.037863 0.008101 -0.010613 0.624861 13 H 0.401128 -0.029579 -0.017803 0.006070 -0.000389 0.007233 14 H 0.011309 0.001468 -0.001080 0.000003 0.000001 0.000042 15 H -0.002939 0.000933 0.000260 0.000001 -0.000000 0.000009 16 H -0.002939 0.000933 0.000260 0.000001 -0.000000 0.000009 13 14 15 16 1 C 0.003141 0.454467 0.384404 0.384404 2 C -0.056124 -0.100757 -0.021570 -0.021570 3 C 0.001899 0.003335 -0.005300 -0.005300 4 H -0.000207 -0.000408 0.000009 0.000009 5 H -0.000272 0.000038 -0.001765 0.005274 6 H -0.000272 0.000038 0.005274 -0.001765 7 C 0.401128 0.011309 -0.002939 -0.002939 8 C -0.029579 0.001468 0.000933 0.000933 9 C -0.017803 -0.001080 0.000260 0.000260 10 H 0.006070 0.000003 0.000001 0.000001 11 H -0.000389 0.000001 -0.000000 -0.000000 12 H 0.007233 0.000042 0.000009 0.000009 13 H 0.616244 0.006486 0.000266 0.000266 14 H 0.006486 0.566072 -0.027029 -0.027029 15 H 0.000266 -0.027029 0.590609 -0.043301 16 H 0.000266 -0.027029 -0.043301 0.590609 Mulliken charges: 1 1 C -0.552160 2 C 0.402160 3 C -0.639451 4 H 0.107533 5 H 0.122465 6 H 0.122465 7 C 0.076671 8 C 0.054926 9 C -0.353451 10 H 0.086336 11 H 0.092558 12 H 0.064708 13 H 0.061912 14 H 0.113043 15 H 0.120141 16 H 0.120141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.198834 2 C 0.402160 3 C -0.286987 7 C 0.138583 8 C 0.119634 9 C -0.174556 APT charges: 1 1 C 0.038645 2 C 0.180942 3 C 0.028008 4 H -0.003913 5 H -0.019146 6 H -0.019146 7 C -0.137015 8 C 0.112939 9 C -0.184461 10 H 0.027585 11 H 0.028215 12 H 0.021461 13 H 0.000412 14 H -0.012509 15 H -0.031009 16 H -0.031009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035880 2 C 0.180942 3 C -0.014198 7 C -0.136602 8 C 0.134400 9 C -0.128661 Electronic spatial extent (au): = 795.7758 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5899 Y= -0.7052 Z= -0.0000 Tot= 0.9194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3094 YY= -36.9477 ZZ= -41.8812 XY= -0.2844 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4034 YY= 1.7651 ZZ= -3.1684 XY= -0.2844 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0019 YYY= 2.5325 ZZZ= 0.0000 XYY= -1.2610 XXY= -1.0151 XXZ= 0.0000 XZZ= -5.0343 YZZ= -5.0313 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.3459 YYYY= -440.8639 ZZZZ= -64.3354 XXXY= -132.3220 XXXZ= 0.0000 YYYX= -133.9415 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -174.6434 XXZZ= -121.1173 YYZZ= -88.4193 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -48.2313 N-N= 2.174923976508D+02 E-N=-9.782202187673D+02 KE= 2.335668658733D+02 Symmetry A' KE= 2.253698643802D+02 Symmetry A" KE= 8.197001493160D+00 Exact polarizability: 99.687 29.016 96.041 -0.000 0.000 53.349 Approx polarizability: 137.666 47.965 144.664 -0.000 -0.000 79.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7184 -3.8655 -0.0006 0.0006 0.0010 2.4756 Low frequencies --- 114.5268 135.0549 177.7379 Diagonal vibrational polarizability: 1.5689122 1.4356529 6.2563942 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 114.5241 135.0525 177.7372 Red. masses -- 1.5259 1.3036 1.2377 Frc consts -- 0.0118 0.0140 0.0230 IR Inten -- 0.8972 0.0575 0.6675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.00 0.00 0.05 -0.00 -0.00 -0.05 2 6 0.00 -0.00 -0.05 -0.00 -0.00 -0.01 -0.00 0.00 0.05 3 6 -0.00 -0.00 0.05 -0.00 -0.00 0.03 0.00 0.00 0.07 4 1 -0.00 -0.00 -0.39 -0.00 -0.00 0.46 0.00 0.00 0.21 5 1 0.37 0.21 0.34 -0.36 -0.11 -0.19 -0.11 -0.01 0.01 6 1 -0.37 -0.21 0.34 0.36 0.11 -0.19 0.11 0.01 0.01 7 6 0.00 -0.00 -0.11 0.00 -0.00 -0.07 -0.00 0.00 0.04 8 6 0.00 -0.00 -0.10 0.00 -0.00 -0.10 -0.00 -0.00 -0.10 9 6 -0.00 0.00 0.14 -0.00 0.00 0.09 0.00 -0.00 0.01 10 1 -0.00 -0.00 0.32 -0.00 -0.00 0.28 0.00 -0.00 0.25 11 1 -0.00 0.00 0.16 -0.00 0.00 0.07 0.00 -0.00 -0.14 12 1 0.00 0.00 -0.25 0.00 0.00 -0.29 -0.00 -0.00 -0.34 13 1 0.00 -0.00 -0.12 0.00 -0.00 -0.07 -0.00 0.00 0.09 14 1 0.00 0.00 0.03 0.00 0.00 -0.21 -0.00 -0.00 0.37 15 1 -0.05 -0.02 0.06 -0.05 -0.23 0.21 0.11 0.40 -0.33 16 1 0.05 0.02 0.06 0.05 0.23 0.21 -0.11 -0.40 -0.33 4 5 6 A' A" A' Frequencies -- 208.9670 241.2008 360.0375 Red. masses -- 2.7549 1.5429 2.5192 Frc consts -- 0.0709 0.0529 0.1924 IR Inten -- 0.8416 0.9781 1.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.15 -0.00 -0.00 -0.00 -0.10 -0.02 0.17 0.00 2 6 0.05 -0.08 0.00 -0.00 0.00 0.05 -0.03 -0.02 -0.00 3 6 -0.13 -0.15 0.00 0.00 0.00 0.00 0.22 0.07 -0.00 4 1 -0.13 -0.26 0.00 0.00 0.00 -0.15 0.23 0.35 0.00 5 1 -0.19 -0.10 0.00 0.13 0.03 0.08 0.38 -0.02 0.00 6 1 -0.19 -0.10 -0.00 -0.13 -0.03 0.08 0.38 -0.02 -0.00 7 6 0.11 -0.13 0.00 -0.00 0.00 0.18 -0.02 -0.05 -0.00 8 6 0.10 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.14 0.00 9 6 -0.15 0.16 -0.00 0.00 -0.00 -0.03 -0.15 -0.09 -0.00 10 1 -0.39 0.03 0.00 0.00 -0.00 0.27 -0.27 -0.16 -0.00 11 1 -0.15 0.43 -0.00 0.00 -0.00 -0.32 -0.15 0.04 0.00 12 1 0.25 0.09 -0.00 -0.00 -0.00 -0.36 -0.01 -0.12 0.00 13 1 0.11 -0.13 0.00 -0.00 0.00 0.29 0.04 -0.02 0.00 14 1 0.24 0.21 -0.00 -0.00 -0.00 -0.51 0.20 0.24 0.00 15 1 -0.03 0.23 -0.00 0.10 -0.31 0.03 -0.12 0.26 -0.00 16 1 -0.03 0.23 0.00 -0.10 0.31 0.03 -0.12 0.26 0.00 7 8 9 A' A" A' Frequencies -- 439.6901 451.3922 528.3690 Red. masses -- 2.4742 2.2504 3.3382 Frc consts -- 0.2818 0.2702 0.5491 IR Inten -- 2.2100 1.7549 1.3235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.00 0.00 -0.00 -0.02 0.28 0.00 -0.00 2 6 -0.04 0.13 -0.00 0.00 0.00 0.31 0.17 0.07 -0.00 3 6 -0.05 0.16 0.00 -0.00 0.00 -0.04 -0.05 0.01 0.00 4 1 -0.06 0.14 0.00 -0.00 0.00 -0.28 -0.07 -0.35 0.00 5 1 -0.06 0.16 -0.00 0.16 -0.33 -0.18 -0.25 0.13 -0.01 6 1 -0.06 0.16 0.00 -0.16 0.33 -0.18 -0.25 0.13 0.01 7 6 0.12 0.00 0.00 0.00 0.00 -0.11 -0.05 0.16 0.00 8 6 0.15 -0.15 0.00 0.00 -0.00 -0.06 -0.15 -0.08 0.00 9 6 -0.10 -0.01 -0.00 -0.00 -0.00 0.02 -0.16 -0.12 -0.00 10 1 -0.41 -0.18 0.00 -0.00 -0.00 -0.08 -0.23 -0.16 0.00 11 1 -0.10 0.34 -0.00 -0.00 0.00 0.23 -0.16 -0.07 -0.00 12 1 0.21 -0.11 0.00 0.00 -0.00 0.10 -0.30 -0.16 -0.00 13 1 0.30 0.10 0.00 0.00 0.00 -0.35 -0.08 0.13 0.00 14 1 -0.34 -0.21 0.00 -0.00 -0.00 -0.22 0.22 -0.02 -0.00 15 1 0.08 -0.24 0.00 0.31 -0.05 -0.14 0.32 -0.03 0.00 16 1 0.08 -0.24 -0.00 -0.31 0.05 -0.14 0.32 -0.03 -0.00 10 11 12 A" A' A" Frequencies -- 675.3283 820.1512 891.6436 Red. masses -- 1.3464 2.9222 1.3961 Frc consts -- 0.3618 1.1581 0.6540 IR Inten -- 11.3767 0.5528 0.1391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.17 -0.03 0.00 0.00 -0.00 0.05 2 6 0.00 -0.00 -0.01 -0.06 -0.09 0.00 -0.00 -0.00 0.03 3 6 -0.00 0.00 -0.00 -0.12 0.24 -0.00 -0.00 -0.00 -0.03 4 1 -0.00 -0.00 0.05 -0.11 0.51 -0.00 -0.00 -0.00 0.08 5 1 -0.03 0.09 0.04 -0.01 0.18 0.01 -0.04 0.14 0.05 6 1 0.03 -0.09 0.04 -0.01 0.18 -0.01 0.04 -0.14 0.05 7 6 -0.00 0.00 0.07 0.01 -0.23 -0.00 -0.00 0.00 -0.16 8 6 -0.00 -0.00 -0.16 -0.06 0.04 0.00 0.00 -0.00 0.07 9 6 -0.00 0.00 0.02 -0.02 0.02 0.00 0.00 -0.00 0.04 10 1 0.00 0.00 -0.43 0.30 0.19 -0.00 -0.00 -0.00 -0.22 11 1 0.00 -0.00 0.70 -0.01 -0.34 -0.00 -0.00 0.00 -0.33 12 1 -0.00 -0.00 0.21 0.15 0.16 0.00 0.00 0.00 -0.14 13 1 -0.00 -0.00 0.46 -0.08 -0.28 -0.00 -0.00 0.00 0.77 14 1 0.00 0.00 -0.06 0.26 -0.00 -0.00 0.00 0.00 -0.14 15 1 0.06 -0.01 -0.02 0.16 -0.02 0.00 0.24 0.00 -0.08 16 1 -0.06 0.01 -0.02 0.16 -0.02 -0.00 -0.24 -0.00 -0.08 13 14 15 A" A' A' Frequencies -- 925.1194 958.2515 971.9332 Red. masses -- 1.4283 1.4439 1.6148 Frc consts -- 0.7202 0.7812 0.8987 IR Inten -- 48.8604 0.2349 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 -0.10 -0.00 0.11 0.02 -0.00 2 6 -0.00 -0.00 0.01 0.03 -0.07 0.00 -0.09 -0.01 0.00 3 6 -0.00 -0.00 -0.01 0.03 0.10 -0.00 -0.08 -0.04 -0.00 4 1 -0.00 0.00 0.03 0.01 -0.23 0.00 -0.06 0.47 0.00 5 1 -0.02 0.06 0.02 -0.21 0.20 -0.03 0.24 -0.19 0.04 6 1 0.02 -0.06 0.02 -0.21 0.20 0.03 0.24 -0.19 -0.04 7 6 -0.00 0.00 -0.05 -0.07 0.01 0.00 -0.11 0.04 0.00 8 6 0.00 0.00 0.08 0.04 -0.01 0.00 0.05 -0.01 -0.00 9 6 0.00 -0.00 -0.17 0.07 -0.00 -0.00 0.10 -0.01 0.00 10 1 0.00 0.00 0.73 -0.22 -0.15 0.00 -0.32 -0.22 -0.00 11 1 -0.00 0.00 0.59 0.07 0.35 0.00 0.10 0.50 -0.00 12 1 0.00 0.00 -0.02 -0.08 -0.08 0.00 -0.12 -0.10 0.00 13 1 -0.00 -0.00 0.23 -0.17 -0.04 -0.00 -0.19 -0.00 -0.00 14 1 -0.00 -0.00 -0.05 0.51 0.08 0.00 0.01 -0.01 0.00 15 1 0.09 0.00 -0.03 -0.28 0.20 -0.04 0.17 -0.06 0.01 16 1 -0.09 -0.00 -0.03 -0.28 0.20 0.04 0.17 -0.06 -0.01 16 17 18 A" A" A' Frequencies -- 1001.1920 1030.1422 1087.1762 Red. masses -- 1.2018 1.1539 1.4889 Frc consts -- 0.7097 0.7214 1.0368 IR Inten -- 1.1127 20.1537 11.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 -0.00 -0.00 -0.05 0.03 -0.12 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 0.00 3 6 0.00 -0.00 -0.08 -0.00 0.00 0.06 -0.07 -0.05 -0.00 4 1 0.00 -0.00 0.17 0.00 0.00 -0.12 -0.05 0.28 -0.00 5 1 -0.09 0.33 0.10 0.05 -0.23 -0.07 0.17 -0.15 0.03 6 1 0.09 -0.33 0.10 -0.05 0.23 -0.07 0.17 -0.15 -0.03 7 6 0.00 0.00 0.03 -0.00 0.00 -0.04 0.02 0.10 0.00 8 6 -0.00 -0.00 -0.07 0.00 0.00 -0.07 0.04 -0.03 0.00 9 6 -0.00 0.00 0.02 0.00 -0.00 0.01 -0.06 0.01 0.00 10 1 0.00 0.00 0.25 0.00 -0.00 0.33 0.18 0.14 -0.00 11 1 -0.00 -0.00 -0.24 -0.00 0.00 -0.26 -0.06 -0.26 0.00 12 1 0.00 0.00 0.54 0.00 0.00 0.65 0.19 0.06 -0.00 13 1 0.00 0.00 -0.26 -0.00 -0.00 0.39 0.29 0.25 -0.00 14 1 -0.00 -0.00 -0.14 0.00 0.00 0.09 0.55 0.05 0.00 15 1 0.30 0.01 -0.09 -0.21 -0.00 0.06 -0.20 0.18 -0.06 16 1 -0.30 -0.01 -0.09 0.21 0.00 0.06 -0.20 0.18 0.06 19 20 21 A" A' A' Frequencies -- 1101.5398 1164.1879 1241.6479 Red. masses -- 1.6797 2.4848 2.1340 Frc consts -- 1.2008 1.9842 1.9384 IR Inten -- 0.1127 1.0177 7.6512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.10 -0.04 -0.00 -0.05 0.03 0.00 2 6 -0.00 0.00 0.18 0.20 -0.04 0.00 0.19 -0.09 -0.00 3 6 0.00 0.00 -0.12 -0.12 0.02 -0.00 -0.06 0.02 0.00 4 1 0.00 -0.00 0.26 -0.09 0.47 0.00 -0.05 0.30 -0.00 5 1 -0.06 0.41 0.13 0.21 -0.08 0.07 0.06 0.03 0.05 6 1 0.06 -0.41 0.13 0.21 -0.08 -0.07 0.06 0.03 -0.05 7 6 -0.00 0.00 -0.03 0.20 0.01 -0.00 -0.11 0.10 0.00 8 6 0.00 0.00 -0.00 -0.13 0.09 -0.00 0.13 -0.07 -0.00 9 6 -0.00 -0.00 -0.00 0.01 -0.05 0.00 -0.06 -0.01 0.00 10 1 0.00 0.00 0.00 -0.24 -0.18 0.00 0.13 0.08 -0.00 11 1 -0.00 -0.00 0.01 0.00 0.11 -0.00 -0.06 -0.24 -0.00 12 1 0.00 0.00 0.00 -0.55 -0.15 -0.00 0.46 0.12 -0.00 13 1 -0.00 -0.00 0.03 -0.03 -0.12 0.00 -0.61 -0.17 -0.00 14 1 -0.00 -0.00 0.26 -0.03 -0.01 0.00 -0.26 -0.03 0.00 15 1 -0.44 -0.05 0.13 -0.20 0.07 -0.01 -0.08 -0.01 0.03 16 1 0.44 0.05 0.13 -0.20 0.07 0.01 -0.08 -0.01 -0.03 22 23 24 A' A' A' Frequencies -- 1329.2471 1366.7229 1412.4139 Red. masses -- 1.3339 1.4199 1.3420 Frc consts -- 1.3886 1.5627 1.5774 IR Inten -- 0.7961 4.0823 9.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.04 -0.00 -0.13 0.02 -0.00 2 6 0.01 -0.01 -0.00 0.06 -0.14 0.00 0.05 -0.05 -0.00 3 6 0.01 -0.02 0.00 -0.01 0.00 -0.00 -0.03 0.08 -0.00 4 1 0.01 0.11 -0.00 -0.01 0.23 0.00 -0.04 -0.23 0.00 5 1 -0.09 0.07 0.01 -0.08 0.15 0.06 0.11 -0.28 -0.15 6 1 -0.09 0.07 -0.01 -0.08 0.15 -0.06 0.11 -0.28 0.15 7 6 -0.01 0.00 0.00 -0.07 0.02 -0.00 -0.03 0.01 0.00 8 6 -0.07 0.10 -0.00 -0.04 -0.06 0.00 -0.01 -0.00 0.00 9 6 0.03 -0.11 0.00 0.02 0.04 -0.00 0.00 -0.01 -0.00 10 1 -0.35 -0.32 -0.00 0.24 0.17 -0.00 0.03 0.01 0.00 11 1 0.02 -0.01 0.00 0.03 0.28 0.00 0.00 0.05 -0.00 12 1 0.62 0.51 -0.00 -0.06 -0.07 0.00 0.07 0.04 0.00 13 1 0.22 0.13 -0.00 0.66 0.41 0.00 0.13 0.10 -0.00 14 1 -0.01 -0.00 0.00 -0.17 -0.02 0.00 0.37 0.16 0.00 15 1 -0.01 -0.00 0.00 -0.06 -0.09 0.10 0.45 -0.10 -0.19 16 1 -0.01 -0.00 -0.00 -0.06 -0.09 -0.10 0.45 -0.10 0.19 25 26 27 A' A' A" Frequencies -- 1422.3123 1457.7296 1470.8317 Red. masses -- 1.2290 1.2723 1.0455 Frc consts -- 1.4648 1.5929 1.3326 IR Inten -- 1.1536 11.0351 0.2130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.05 2 6 -0.01 0.03 0.00 0.03 0.08 -0.00 -0.00 0.00 -0.00 3 6 0.03 -0.11 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.04 4 1 0.04 0.36 -0.00 -0.01 -0.06 0.00 0.00 0.00 -0.44 5 1 -0.12 0.41 0.24 0.08 -0.00 0.04 -0.29 0.10 -0.04 6 1 -0.12 0.41 -0.24 0.08 -0.00 -0.04 0.29 -0.10 -0.04 7 6 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 -0.00 8 6 0.01 -0.00 -0.00 -0.10 -0.06 -0.00 -0.00 -0.00 0.00 9 6 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.00 -0.00 0.00 10 1 0.01 0.02 0.00 0.47 0.22 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.00 0.01 0.65 0.00 -0.00 0.00 -0.00 12 1 -0.08 -0.06 -0.00 0.28 0.16 -0.00 0.00 0.00 -0.01 13 1 -0.10 -0.06 -0.00 -0.16 -0.13 -0.00 -0.00 -0.00 -0.00 14 1 0.28 0.11 -0.00 -0.10 -0.06 -0.00 0.00 0.00 0.56 15 1 0.31 -0.02 -0.17 0.02 0.19 -0.13 0.22 -0.31 0.04 16 1 0.31 -0.02 0.17 0.02 0.19 0.13 -0.22 0.31 0.04 28 29 30 A' A" A' Frequencies -- 1484.6208 1490.1231 1496.5146 Red. masses -- 1.0533 1.0420 1.1039 Frc consts -- 1.3678 1.3632 1.4566 IR Inten -- 6.1343 16.6199 5.9147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 -0.00 -0.03 0.01 -0.04 0.00 2 6 -0.00 -0.02 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.00 3 6 0.05 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.01 0.00 4 1 0.05 0.39 0.00 -0.00 -0.00 0.55 -0.04 -0.27 -0.00 5 1 -0.37 -0.19 -0.28 0.36 -0.15 0.04 0.26 0.12 0.18 6 1 -0.37 -0.19 0.28 -0.36 0.15 0.04 0.26 0.12 -0.18 7 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.00 8 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 9 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 10 1 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.07 -0.00 11 1 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.19 0.00 12 1 -0.07 -0.05 0.00 -0.00 -0.00 0.01 -0.06 -0.04 -0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.02 0.18 0.10 -0.00 14 1 -0.23 -0.10 -0.00 -0.00 -0.00 0.44 -0.34 -0.14 -0.00 15 1 0.10 0.28 -0.21 0.19 -0.24 0.03 0.11 0.37 -0.26 16 1 0.10 0.28 0.21 -0.19 0.24 0.03 0.11 0.37 0.26 31 32 33 A' A' A' Frequencies -- 1653.5041 1703.4447 3002.3554 Red. masses -- 4.0374 5.1889 1.0390 Frc consts -- 6.5037 8.8712 5.5183 IR Inten -- 5.1204 36.1733 29.2163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.00 -0.03 -0.02 0.00 -0.05 -0.02 -0.00 2 6 0.14 0.18 0.00 0.22 0.30 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.03 -0.00 -0.01 -0.04 -0.00 0.00 0.02 -0.00 4 1 0.00 0.14 -0.00 0.00 0.22 0.00 0.09 0.00 0.00 5 1 -0.03 -0.11 -0.06 -0.04 -0.16 -0.10 -0.07 -0.10 0.18 6 1 -0.03 -0.11 0.06 -0.04 -0.16 0.10 -0.07 -0.10 -0.18 7 6 -0.08 -0.10 -0.00 -0.28 -0.28 0.00 0.00 -0.00 0.00 8 6 -0.20 -0.25 0.00 0.17 0.17 -0.00 -0.00 -0.00 -0.00 9 6 0.18 0.27 -0.00 -0.08 -0.12 0.00 -0.00 -0.00 0.00 10 1 -0.54 -0.08 0.00 0.21 0.01 -0.00 -0.00 0.00 0.00 11 1 0.22 -0.43 -0.00 -0.10 0.14 -0.00 0.00 -0.00 -0.00 12 1 0.30 0.02 0.00 -0.36 -0.13 0.00 -0.00 0.00 -0.00 13 1 0.02 -0.07 0.00 0.44 0.07 -0.00 -0.00 0.01 0.00 14 1 0.13 0.04 0.00 0.15 0.05 -0.00 0.09 -0.32 -0.00 15 1 -0.08 -0.06 0.06 -0.14 -0.06 0.09 0.23 0.28 0.51 16 1 -0.08 -0.06 -0.06 -0.14 -0.06 -0.09 0.23 0.28 -0.51 34 35 36 A' A" A" Frequencies -- 3011.1107 3039.3337 3044.8130 Red. masses -- 1.0416 1.0989 1.0985 Frc consts -- 5.5644 5.9807 6.0004 IR Inten -- 57.4179 12.0814 28.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 -0.09 -0.00 0.00 -0.02 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 0.05 0.00 0.00 0.00 0.02 0.00 0.00 -0.09 4 1 0.27 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 5 1 -0.21 -0.30 0.52 0.06 0.08 -0.13 -0.24 -0.35 0.54 6 1 -0.21 -0.30 -0.52 -0.06 -0.08 -0.13 0.24 0.35 0.54 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.04 0.12 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 15 1 -0.08 -0.10 -0.17 0.27 0.32 0.54 0.06 0.08 0.13 16 1 -0.08 -0.10 0.17 -0.27 -0.32 0.54 -0.06 -0.08 0.13 37 38 39 A' A' A' Frequencies -- 3097.9683 3116.6456 3121.3438 Red. masses -- 1.0981 1.0872 1.0932 Frc consts -- 6.2096 6.2220 6.2753 IR Inten -- 17.4759 18.0227 9.6218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.08 -0.01 0.00 4 1 -0.00 -0.00 -0.00 -0.26 0.01 0.00 0.89 -0.03 0.00 5 1 0.00 0.00 -0.01 -0.02 -0.03 0.05 0.04 0.08 -0.14 6 1 0.00 0.00 0.01 -0.02 -0.03 -0.05 0.04 0.08 0.14 7 6 -0.01 0.01 -0.00 0.03 -0.07 -0.00 0.01 -0.02 -0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.01 0.00 0.06 -0.11 -0.00 -0.01 0.02 0.00 11 1 0.00 -0.00 -0.00 -0.11 0.00 0.00 0.04 0.00 -0.00 12 1 -0.00 0.01 0.00 0.11 -0.19 -0.00 -0.09 0.15 0.00 13 1 0.08 -0.15 -0.00 -0.43 0.80 0.00 -0.15 0.28 0.00 14 1 -0.28 0.88 -0.00 -0.05 0.15 0.00 -0.02 0.05 -0.00 15 1 0.09 0.09 0.20 0.01 0.01 0.02 0.01 0.00 0.01 16 1 0.09 0.09 -0.20 0.01 0.01 -0.02 0.01 0.00 -0.01 40 41 42 A' A' A' Frequencies -- 3130.6297 3151.8916 3217.0943 Red. masses -- 1.0599 1.0885 1.1151 Frc consts -- 6.1203 6.3714 6.7996 IR Inten -- 10.4665 16.6353 14.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.10 0.00 0.00 -0.23 0.01 -0.00 0.01 -0.00 0.00 5 1 -0.01 -0.01 0.02 -0.01 -0.02 0.03 0.00 0.00 -0.00 6 1 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 8 6 0.01 0.00 -0.00 0.04 -0.07 0.00 -0.01 0.01 0.00 9 6 -0.02 -0.06 0.00 -0.01 0.02 -0.00 -0.09 0.04 -0.00 10 1 -0.37 0.70 0.00 0.07 -0.14 -0.00 0.26 -0.51 0.00 11 1 0.58 -0.01 -0.00 0.08 0.00 -0.00 0.80 0.01 0.00 12 1 -0.02 0.03 -0.00 -0.48 0.81 0.00 0.08 -0.14 0.00 13 1 -0.07 0.13 -0.00 -0.07 0.12 0.00 0.01 -0.01 0.00 14 1 -0.01 0.02 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 233.534083 931.453565 1142.827060 X 0.806509 -0.591222 0.000000 Y 0.591222 0.806509 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37088 0.09299 0.07579 Rotational constants (GHZ): 7.72796 1.93755 1.57919 Zero-point vibrational energy 369322.7 (Joules/Mol) 88.27025 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.77 194.31 255.72 300.66 347.03 (Kelvin) 518.01 632.62 649.45 760.21 971.65 1180.01 1282.88 1331.04 1378.71 1398.40 1440.49 1482.14 1564.20 1584.87 1675.01 1786.45 1912.49 1966.41 2032.15 2046.39 2097.35 2116.20 2136.04 2143.95 2153.15 2379.02 2450.88 4319.72 4332.32 4372.92 4380.81 4457.29 4484.16 4490.92 4504.28 4534.87 4628.68 Zero-point correction= 0.140668 (Hartree/Particle) Thermal correction to Energy= 0.148211 Thermal correction to Enthalpy= 0.149156 Thermal correction to Gibbs Free Energy= 0.109583 Sum of electronic and zero-point Energies= -234.563129 Sum of electronic and thermal Energies= -234.555585 Sum of electronic and thermal Enthalpies= -234.554641 Sum of electronic and thermal Free Energies= -234.594214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.004 26.717 83.288 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.011 Vibrational 91.227 20.756 17.148 Vibration 1 0.607 1.937 3.191 Vibration 2 0.613 1.918 2.873 Vibration 3 0.628 1.870 2.352 Vibration 4 0.642 1.827 2.053 Vibration 5 0.658 1.777 1.794 Vibration 6 0.735 1.555 1.122 Vibration 7 0.800 1.384 0.828 Vibration 8 0.810 1.358 0.792 Vibration 9 0.883 1.187 0.591 Q Log10(Q) Ln(Q) Total Bot 0.393977D-50 -50.404529 -116.060717 Total V=0 0.198616D+15 14.298013 32.922392 Vib (Bot) 0.755237D-63 -63.121917 -145.343584 Vib (Bot) 1 0.178662D+01 0.252031 0.580324 Vib (Bot) 2 0.150758D+01 0.178280 0.410504 Vib (Bot) 3 0.113092D+01 0.053432 0.123031 Vib (Bot) 4 0.950859D+00 -0.021884 -0.050390 Vib (Bot) 5 0.812489D+00 -0.090182 -0.207652 Vib (Bot) 6 0.509074D+00 -0.293219 -0.675162 Vib (Bot) 7 0.393262D+00 -0.405318 -0.933279 Vib (Bot) 8 0.379477D+00 -0.420814 -0.968960 Vib (Bot) 9 0.303143D+00 -0.518352 -1.193550 Vib (V=0) 0.380737D+02 1.580626 3.639525 Vib (V=0) 1 0.235526D+01 0.372039 0.856652 Vib (V=0) 2 0.208833D+01 0.319799 0.736364 Vib (V=0) 3 0.173652D+01 0.239679 0.551882 Vib (V=0) 4 0.157431D+01 0.197089 0.453814 Vib (V=0) 5 0.145401D+01 0.162568 0.374327 Vib (V=0) 6 0.121355D+01 0.084058 0.193552 Vib (V=0) 7 0.113613D+01 0.055426 0.127623 Vib (V=0) 8 0.112770D+01 0.052192 0.120177 Vib (V=0) 9 0.108472D+01 0.035317 0.081321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.178481D+06 5.251592 12.092237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001042 0.000000000 -0.000033807 2 6 0.000045190 0.000000000 0.000024842 3 6 0.000042049 0.000000000 0.000006705 4 1 -0.000017835 -0.000000000 -0.000007872 5 1 -0.000016491 0.000000777 -0.000003524 6 1 -0.000016491 -0.000000777 -0.000003524 7 6 -0.000050668 -0.000000000 -0.000032281 8 6 -0.000006746 -0.000000000 0.000066182 9 6 -0.000006271 0.000000000 -0.000034399 10 1 0.000007335 0.000000000 0.000009260 11 1 0.000004322 -0.000000000 0.000009363 12 1 0.000002484 0.000000000 -0.000019682 13 1 0.000012284 0.000000000 0.000007441 14 1 0.000003069 -0.000000000 0.000012794 15 1 -0.000001637 -0.000000134 -0.000000748 16 1 -0.000001637 0.000000134 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066182 RMS 0.000018736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035191 RMS 0.000010510 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00111 0.00245 0.00605 0.01525 0.02093 Eigenvalues --- 0.02384 0.02733 0.03091 0.03823 0.05523 Eigenvalues --- 0.05631 0.05797 0.05952 0.10506 0.11114 Eigenvalues --- 0.11802 0.11911 0.12225 0.13301 0.14096 Eigenvalues --- 0.14231 0.14360 0.14420 0.16775 0.18357 Eigenvalues --- 0.21088 0.25390 0.31196 0.31836 0.32206 Eigenvalues --- 0.32345 0.33314 0.33777 0.33909 0.34201 Eigenvalues --- 0.34708 0.34925 0.35402 0.35948 0.36459 Eigenvalues --- 0.59172 0.59885 Angle between quadratic step and forces= 27.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.37D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00002 0.00000 0.00010 0.00010 2.84278 R2 2.06102 -0.00001 0.00000 -0.00002 -0.00002 2.06100 R3 2.07090 -0.00000 0.00000 -0.00001 -0.00001 2.07090 R4 2.07090 -0.00000 0.00000 -0.00001 -0.00001 2.07090 R5 2.84183 -0.00001 0.00000 -0.00001 -0.00001 2.84182 R6 2.54044 0.00004 0.00000 0.00006 0.00006 2.54051 R7 2.05641 -0.00001 0.00000 -0.00003 -0.00003 2.05638 R8 2.07025 -0.00001 0.00000 -0.00003 -0.00003 2.07022 R9 2.07025 -0.00001 0.00000 -0.00003 -0.00003 2.07022 R10 2.74397 0.00003 0.00000 0.00011 0.00011 2.74408 R11 2.05610 -0.00001 0.00000 -0.00005 -0.00005 2.05605 R12 2.52701 -0.00001 0.00000 -0.00003 -0.00003 2.52698 R13 2.05106 -0.00001 0.00000 -0.00003 -0.00003 2.05103 R14 2.05026 -0.00001 0.00000 -0.00003 -0.00003 2.05022 R15 2.04568 0.00001 0.00000 0.00003 0.00003 2.04571 A1 1.95399 -0.00002 0.00000 -0.00014 -0.00014 1.95385 A2 1.93596 0.00000 0.00000 0.00003 0.00003 1.93599 A3 1.93596 0.00000 0.00000 0.00003 0.00003 1.93599 A4 1.88870 0.00000 0.00000 0.00003 0.00003 1.88872 A5 1.88870 0.00000 0.00000 0.00003 0.00003 1.88872 A6 1.85698 0.00000 0.00000 0.00004 0.00004 1.85702 A7 2.00027 0.00001 0.00000 0.00003 0.00003 2.00030 A8 2.10615 -0.00001 0.00000 -0.00010 -0.00010 2.10605 A9 2.17677 0.00001 0.00000 0.00007 0.00007 2.17683 A10 1.98214 -0.00002 0.00000 -0.00014 -0.00014 1.98199 A11 1.92654 -0.00001 0.00000 -0.00010 -0.00010 1.92643 A12 1.92654 -0.00001 0.00000 -0.00010 -0.00010 1.92643 A13 1.88344 0.00002 0.00000 0.00011 0.00011 1.88355 A14 1.88344 0.00002 0.00000 0.00011 0.00011 1.88355 A15 1.85677 0.00002 0.00000 0.00015 0.00015 1.85692 A16 2.22730 -0.00002 0.00000 -0.00011 -0.00011 2.22719 A17 2.04934 0.00001 0.00000 0.00005 0.00005 2.04939 A18 2.00655 0.00001 0.00000 0.00006 0.00006 2.00661 A19 2.16290 0.00000 0.00000 0.00002 0.00002 2.16292 A20 2.05775 -0.00002 0.00000 -0.00016 -0.00016 2.05759 A21 2.06254 0.00002 0.00000 0.00014 0.00014 2.06268 A22 2.12054 0.00001 0.00000 0.00006 0.00006 2.12061 A23 2.12157 -0.00001 0.00000 -0.00006 -0.00006 2.12150 A24 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02988 -0.00000 0.00000 -0.00004 -0.00004 -1.02992 D4 2.11171 -0.00000 0.00000 -0.00004 -0.00004 2.11167 D5 1.02988 0.00000 0.00000 0.00004 0.00004 1.02992 D6 -2.11171 0.00000 0.00000 0.00004 0.00004 -2.11167 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02388 -0.00000 0.00000 -0.00003 -0.00003 -1.02391 D9 1.02388 0.00000 0.00000 0.00003 0.00003 1.02391 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 2.11771 -0.00000 0.00000 -0.00003 -0.00003 2.11768 D12 -2.11771 0.00000 0.00000 0.00003 0.00003 -2.11768 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.860031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3443 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0882 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0955 -DE/DX = 0.0 ! ! R10 R(7,8) 1.452 -DE/DX = 0.0 ! ! R11 R(7,13) 1.088 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3372 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0854 -DE/DX = 0.0 ! ! R14 R(9,10) 1.085 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.9556 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.9224 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.9224 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.2143 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.2143 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.3969 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6071 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6734 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.7195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.568 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.3825 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.3825 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.913 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.913 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.3852 -DE/DX = 0.0 ! ! A16 A(2,7,8) 127.6148 -DE/DX = 0.0 ! ! A17 A(2,7,13) 117.4185 -DE/DX = 0.0 ! ! A18 A(8,7,13) 114.9667 -DE/DX = 0.0 ! ! A19 A(7,8,9) 123.9252 -DE/DX = 0.0 ! ! A20 A(7,8,12) 117.9002 -DE/DX = 0.0 ! ! A21 A(9,8,12) 118.1746 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.4982 -DE/DX = 0.0 ! ! A23 A(8,9,11) 121.557 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.9449 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.0077 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 120.9923 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 59.0077 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -120.9923 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.664 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.664 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.336 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.336 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,13) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 180.0 -DE/DX = 0.0 ! ! D18 D(2,7,8,12) 0.0 -DE/DX = 0.0 ! ! D19 D(13,7,8,9) 0.0 -DE/DX = 0.0 ! ! D20 D(13,7,8,12) 180.0 -DE/DX = 0.0 ! ! D21 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(7,8,9,11) 180.0 -DE/DX = 0.0 ! ! D23 D(12,8,9,10) 180.0 -DE/DX = 0.0 ! ! D24 D(12,8,9,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.361722D+00 0.919406D+00 0.306681D+01 x 0.287367D+00 0.730414D+00 0.243640D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.219689D+00 -0.558393D+00 -0.186260D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.830256D+02 0.123031D+02 0.136891D+02 aniso 0.672115D+02 0.995972D+01 0.110817D+02 xx 0.985926D+02 0.146099D+02 0.162557D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.533491D+02 0.790552D+01 0.879608D+01 zx -0.290645D+02 -0.430691D+01 -0.479208D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.971351D+02 0.143939D+02 0.160154D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14600570 -0.00000001 -0.09307270 6 2.44566331 -0.00000002 -1.76411564 6 4.92177388 -0.00000003 -0.36952929 1 6.56316802 -0.00000003 -1.60834246 1 5.05475284 1.65755723 0.86366770 1 5.05475283 -1.65755728 0.86366770 6 2.20965322 -0.00000001 -4.29357310 6 4.21825210 -0.00000002 -6.16304319 6 3.82206117 -0.00000002 -8.65880561 1 1.92756764 -0.00000001 -9.44267869 1 5.37582139 -0.00000003 -9.98946377 1 6.15575963 -0.00000003 -5.49005928 1 0.30445496 -0.00000001 -5.06672793 1 -1.60106747 0.00000000 -1.18647920 1 0.13326434 -1.65820255 1.14742658 1 0.13326436 1.65820253 1.14742658 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.361722D+00 0.919406D+00 0.306681D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.361722D+00 0.919406D+00 0.306681D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.830256D+02 0.123031D+02 0.136891D+02 aniso 0.672115D+02 0.995972D+01 0.110817D+02 xx 0.696257D+02 0.103175D+02 0.114797D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.533491D+02 0.790552D+01 0.879608D+01 zx -0.691957D+01 -0.102537D+01 -0.114088D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126102D+03 0.186864D+02 0.207914D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\08-Apr-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H10\\0,1\C,0.007797172,0.0000000027,0.0912935557\C,0.044 3802256,-0.000000001,1.5951282681\C,1.4264645331,0.000000005,2.1878776 293\H,1.4331969559,0.0000000022,3.2760634856\H,1.9876389218,-0.8771415 149,1.8474433638\H,1.9876389123,0.8771415327,1.8474433684\C,-1.0948554 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"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 13 minutes 21.6 seconds. Elapsed time: 0 days 0 hours 13 minutes 24.1 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 08:26:46 2025.