Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146398/Gau-2712206.inp" -scrdir="/scratch/webmo-1704971/146398/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2712207. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 2-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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; ------------ C7H8 toluene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 -90. D11 30. D12 150. 3 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(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,12) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,11) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 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) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -90.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 90.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 30.0 estimate D2E/DX2 ! ! D4 D(14,1,2,7) -150.0 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 150.0 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 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= 79 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 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 1 0 0.000000 1.027662 -0.363333 14 1 0 0.889981 -0.513831 -0.363333 15 1 0 -0.889981 -0.513831 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 H 1.090000 2.163046 3.069082 4.347443 4.862177 14 H 1.090000 2.163046 2.687640 4.087102 4.862177 15 H 1.090000 2.163046 3.408096 4.593051 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 H 4.347443 3.069082 3.175758 5.178910 5.932027 14 H 4.593051 3.408096 3.736512 5.540505 5.932027 15 H 4.087102 2.687640 2.491857 4.790097 5.932027 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 5.178910 3.175758 0.000000 14 H 4.790097 2.491857 1.779963 0.000000 15 H 5.540505 3.736512 1.779963 1.779963 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 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 0.000000 2.459380 0.000000 2 6 0 0.000000 0.919380 0.000000 3 6 0 -0.000000 0.207130 1.233653 4 6 0 -0.000000 -1.217370 1.233653 5 6 0 -0.000000 -1.929620 -0.000000 6 6 0 -0.000000 -1.217370 -1.233653 7 6 0 0.000000 0.207130 -1.233653 8 1 0 0.000000 0.752130 -2.177621 9 1 0 -0.000000 -1.762370 -2.177621 10 1 0 -0.000000 -3.019620 -0.000000 11 1 0 -0.000000 -1.762370 2.177621 12 1 0 -0.000000 0.752130 2.177621 13 1 0 -1.027662 2.822713 0.000000 14 1 0 0.513831 2.822713 0.889981 15 1 0 0.513831 2.822713 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2996502 2.4514446 1.6940645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 149 symmetry adapted cartesian basis functions of A' symmetry. There are 102 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.6823501949 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 237 RedAO= T EigKep= 4.16D-06 NBF= 139 98 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 139 98 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') (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") (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) = -271.639737294 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0065 ********************************************************************** 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') (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") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19220 -10.18344 -10.18342 -10.18079 -10.18037 Alpha occ. eigenvalues -- -10.18035 -10.17048 -0.84636 -0.76704 -0.74132 Alpha occ. eigenvalues -- -0.68454 -0.60558 -0.58273 -0.50805 -0.46084 Alpha occ. eigenvalues -- -0.45796 -0.42525 -0.42300 -0.40563 -0.39080 Alpha occ. eigenvalues -- -0.35220 -0.34673 -0.34214 -0.25343 -0.24468 Alpha virt. eigenvalues -- -0.02288 -0.01806 0.00360 0.01707 0.02214 Alpha virt. eigenvalues -- 0.03946 0.04507 0.04691 0.06077 0.06537 Alpha virt. eigenvalues -- 0.07647 0.07843 0.08648 0.09638 0.11424 Alpha virt. eigenvalues -- 0.12061 0.12595 0.12822 0.12945 0.14469 Alpha virt. eigenvalues -- 0.15559 0.15622 0.16941 0.17207 0.17885 Alpha virt. eigenvalues -- 0.18245 0.18960 0.20115 0.20682 0.21014 Alpha virt. eigenvalues -- 0.21096 0.21795 0.22772 0.23614 0.24094 Alpha virt. eigenvalues -- 0.24441 0.25477 0.25513 0.26286 0.29660 Alpha virt. eigenvalues -- 0.30911 0.30937 0.32205 0.32567 0.39588 Alpha virt. eigenvalues -- 0.42069 0.45548 0.46836 0.48429 0.49170 Alpha virt. eigenvalues -- 0.51237 0.51306 0.51482 0.52992 0.53044 Alpha virt. eigenvalues -- 0.53786 0.54092 0.56751 0.58679 0.59951 Alpha virt. eigenvalues -- 0.60244 0.61549 0.62635 0.63690 0.63717 Alpha virt. eigenvalues -- 0.64159 0.64392 0.67402 0.67422 0.68377 Alpha virt. eigenvalues -- 0.69182 0.72273 0.72934 0.75598 0.76956 Alpha virt. eigenvalues -- 0.77728 0.78780 0.80616 0.81109 0.81157 Alpha virt. eigenvalues -- 0.82057 0.82746 0.82931 0.86211 0.87004 Alpha virt. eigenvalues -- 0.92628 0.97263 1.01074 1.02209 1.03471 Alpha virt. eigenvalues -- 1.08529 1.09833 1.14320 1.16594 1.16936 Alpha virt. eigenvalues -- 1.20875 1.23361 1.24286 1.27774 1.27955 Alpha virt. eigenvalues -- 1.29801 1.30330 1.30923 1.31528 1.34284 Alpha virt. eigenvalues -- 1.36104 1.36723 1.46619 1.48892 1.51588 Alpha virt. eigenvalues -- 1.52133 1.52214 1.54611 1.58287 1.60295 Alpha virt. eigenvalues -- 1.66208 1.67327 1.71391 1.76373 1.80058 Alpha virt. eigenvalues -- 1.80883 1.88611 1.91638 1.95454 1.97531 Alpha virt. eigenvalues -- 2.07294 2.14658 2.20080 2.21119 2.24391 Alpha virt. eigenvalues -- 2.29670 2.30608 2.34057 2.35449 2.35712 Alpha virt. eigenvalues -- 2.45557 2.55529 2.61310 2.62807 2.63415 Alpha virt. eigenvalues -- 2.66523 2.69608 2.71145 2.74000 2.75822 Alpha virt. eigenvalues -- 2.75845 2.77668 2.82770 2.82800 2.83940 Alpha virt. eigenvalues -- 2.86964 2.88657 2.90289 2.98389 3.07417 Alpha virt. eigenvalues -- 3.08671 3.10850 3.12079 3.13875 3.15090 Alpha virt. eigenvalues -- 3.20778 3.24118 3.26094 3.30125 3.30154 Alpha virt. eigenvalues -- 3.31679 3.33012 3.34733 3.37060 3.40705 Alpha virt. eigenvalues -- 3.42927 3.46514 3.47223 3.52276 3.52325 Alpha virt. eigenvalues -- 3.53550 3.53977 3.55906 3.57718 3.59431 Alpha virt. eigenvalues -- 3.61893 3.64515 3.65830 3.70992 3.72927 Alpha virt. eigenvalues -- 3.73934 3.74636 3.76405 3.81782 3.84322 Alpha virt. eigenvalues -- 3.89231 3.91700 3.94895 3.95131 4.04262 Alpha virt. eigenvalues -- 4.06662 4.14792 4.25680 4.30610 4.47347 Alpha virt. eigenvalues -- 4.51036 4.59020 4.74921 4.78614 5.16739 Alpha virt. eigenvalues -- 23.64483 23.86982 23.91681 23.98265 24.02869 Alpha virt. eigenvalues -- 24.03224 24.16040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328420 -0.051048 0.102639 -0.103421 0.026354 -0.103421 2 C -0.051048 5.050168 0.155445 0.230717 -0.302805 0.230717 3 C 0.102639 0.155445 5.608412 0.179217 0.140053 -0.305142 4 C -0.103421 0.230717 0.179217 5.194566 0.351086 0.224974 5 C 0.026354 -0.302805 0.140053 0.351086 5.034226 0.351086 6 C -0.103421 0.230717 -0.305142 0.224974 0.351086 5.194566 7 C 0.102639 0.155445 0.129675 -0.305142 0.140053 0.179217 8 H 0.000791 -0.073792 0.020410 -0.008569 0.026440 -0.040693 9 H 0.002213 0.021775 -0.006717 0.020589 -0.058234 0.409332 10 H 0.000310 -0.000974 0.024800 -0.067912 0.420429 -0.067912 11 H 0.002213 0.021775 -0.056395 0.409332 -0.058234 0.020589 12 H 0.000791 -0.073792 0.404118 -0.040693 0.026440 -0.008569 13 H 0.390934 -0.005806 -0.015114 0.000038 -0.000236 0.000038 14 H 0.427621 -0.072484 0.013541 0.011231 -0.000063 -0.002002 15 H 0.427621 -0.072484 -0.011363 -0.002002 -0.000063 0.011231 7 8 9 10 11 12 1 C 0.102639 0.000791 0.002213 0.000310 0.002213 0.000791 2 C 0.155445 -0.073792 0.021775 -0.000974 0.021775 -0.073792 3 C 0.129675 0.020410 -0.006717 0.024800 -0.056395 0.404118 4 C -0.305142 -0.008569 0.020589 -0.067912 0.409332 -0.040693 5 C 0.140053 0.026440 -0.058234 0.420429 -0.058234 0.026440 6 C 0.179217 -0.040693 0.409332 -0.067912 0.020589 -0.008569 7 C 5.608412 0.404118 -0.056395 0.024800 -0.006717 0.020410 8 H 0.404118 0.584910 -0.005020 -0.000380 0.000089 -0.000359 9 H -0.056395 -0.005020 0.588402 -0.004859 -0.000372 0.000089 10 H 0.024800 -0.000380 -0.004859 0.588989 -0.004859 -0.000380 11 H -0.006717 0.000089 -0.000372 -0.004859 0.588402 -0.005020 12 H 0.020410 -0.000359 0.000089 -0.000380 -0.005020 0.584910 13 H -0.015114 0.000716 0.000008 -0.000001 0.000008 0.000716 14 H -0.011363 -0.000059 0.000020 -0.000002 -0.000042 0.003696 15 H 0.013541 0.003696 -0.000042 -0.000002 0.000020 -0.000059 13 14 15 1 C 0.390934 0.427621 0.427621 2 C -0.005806 -0.072484 -0.072484 3 C -0.015114 0.013541 -0.011363 4 C 0.000038 0.011231 -0.002002 5 C -0.000236 -0.000063 -0.000063 6 C 0.000038 -0.002002 0.011231 7 C -0.015114 -0.011363 0.013541 8 H 0.000716 -0.000059 0.003696 9 H 0.000008 0.000020 -0.000042 10 H -0.000001 -0.000002 -0.000002 11 H 0.000008 -0.000042 0.000020 12 H 0.000716 0.003696 -0.000059 13 H 0.567744 -0.031017 -0.031017 14 H -0.031017 0.567456 -0.026202 15 H -0.031017 -0.026202 0.567456 Mulliken charges: 1 1 C -0.554656 2 C 0.787144 3 C -0.383581 4 C -0.094009 5 C -0.096531 6 C -0.094009 7 C -0.383581 8 H 0.087702 9 H 0.089211 10 H 0.087954 11 H 0.089211 12 H 0.087702 13 H 0.138103 14 H 0.119669 15 H 0.119669 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.177214 2 C 0.787144 3 C -0.295879 4 C -0.004797 5 C -0.008576 6 C -0.004797 7 C -0.295879 Electronic spatial extent (au): = 739.1335 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0254 Y= 0.4009 Z= 0.0000 Tot= 0.4017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8873 YY= -38.8916 ZZ= -38.8630 XY= -0.0219 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3400 YY= 2.6557 ZZ= 2.6843 XY= -0.0219 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6809 YYY= -5.2716 ZZZ= -0.0000 XYY= 0.0052 XXY= 4.5664 XXZ= -0.0000 XZZ= 0.5791 YZZ= -0.7963 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6076 YYYY= -639.1313 ZZZZ= -302.7279 XXXY= -1.8830 XXXZ= -0.0000 YYYX= 0.2016 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -125.5340 XXZZ= -72.7775 YYZZ= -152.6678 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.8390 N-N= 2.646823501949D+02 E-N=-1.158494833354D+03 KE= 2.698820114682D+02 Symmetry A' KE= 1.876011263167D+02 Symmetry A" KE= 8.228088515149D+01 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 -0.000000000 -0.001570280 0.022586329 2 6 -0.000000000 -0.001215645 0.004184558 3 6 -0.022449821 0.000224859 0.017753222 4 6 -0.020939022 0.000473995 -0.012132401 5 6 0.000000000 0.000097112 -0.022587830 6 6 0.020939022 0.000473995 -0.012132401 7 6 0.022449821 0.000224859 0.017753222 8 1 0.003991459 -0.000325584 0.001917045 9 1 0.004075411 -0.000107756 -0.002256153 10 1 -0.000000000 -0.000146807 -0.004839289 11 1 -0.004075411 -0.000107756 -0.002256153 12 1 -0.003991459 -0.000325584 0.001917045 13 1 -0.000000000 0.000509210 -0.003699045 14 1 -0.000567195 0.000897692 -0.003104074 15 1 0.000567195 0.000897692 -0.003104074 ------------------------------------------------------------------- Cartesian Forces: Max 0.022587830 RMS 0.009420710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029594931 RMS 0.008612093 Search for a local minimum. Step number 1 out of a maximum of 79 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 0.01154 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-1.25329568D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03294124 RMS(Int)= 0.00022425 Iteration 2 RMS(Cart)= 0.00032711 RMS(Int)= 0.00006796 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006796 ClnCor: largest displacement from symmetrization is 1.75D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01268 0.00000 -0.04259 -0.04259 2.86759 R2 2.05980 0.00171 0.00000 0.00475 0.00475 2.06455 R3 2.05980 0.00015 0.00000 0.00041 0.00041 2.06021 R4 2.05980 0.00015 0.00000 0.00041 0.00041 2.06021 R5 2.69191 -0.02604 0.00000 -0.06038 -0.06038 2.63154 R6 2.69191 -0.02604 0.00000 -0.06038 -0.06038 2.63154 R7 2.69191 -0.02810 0.00000 -0.06529 -0.06529 2.62663 R8 2.05980 -0.00442 0.00000 -0.01224 -0.01224 2.04756 R9 2.69191 -0.02959 0.00000 -0.06887 -0.06888 2.62304 R10 2.05980 -0.00466 0.00000 -0.01291 -0.01291 2.04689 R11 2.69191 -0.02959 0.00000 -0.06887 -0.06888 2.62304 R12 2.05980 -0.00484 0.00000 -0.01342 -0.01342 2.04638 R13 2.69191 -0.02810 0.00000 -0.06529 -0.06529 2.62663 R14 2.05980 -0.00466 0.00000 -0.01291 -0.01291 2.04689 R15 2.05980 -0.00442 0.00000 -0.01224 -0.01224 2.04756 A1 1.91063 0.00328 0.00000 0.01805 0.01789 1.92852 A2 1.91063 0.00340 0.00000 0.02022 0.02000 1.93063 A3 1.91063 0.00340 0.00000 0.02022 0.02000 1.93063 A4 1.91063 -0.00355 0.00000 -0.02156 -0.02172 1.88892 A5 1.91063 -0.00355 0.00000 -0.02156 -0.02172 1.88892 A6 1.91063 -0.00299 0.00000 -0.01537 -0.01563 1.89501 A7 2.09440 0.00308 0.00000 0.01177 0.01174 2.10613 A8 2.09440 0.00308 0.00000 0.01177 0.01174 2.10613 A9 2.09440 -0.00617 0.00000 -0.02354 -0.02355 2.07084 A10 2.09440 0.00311 0.00000 0.01310 0.01310 2.10750 A11 2.09440 -0.00190 0.00000 -0.00855 -0.00855 2.08584 A12 2.09440 -0.00121 0.00000 -0.00455 -0.00455 2.08985 A13 2.09440 0.00071 0.00000 0.00233 0.00233 2.09672 A14 2.09440 -0.00027 0.00000 -0.00066 -0.00067 2.09373 A15 2.09440 -0.00044 0.00000 -0.00166 -0.00167 2.09273 A16 2.09440 -0.00148 0.00000 -0.00731 -0.00731 2.08709 A17 2.09440 0.00074 0.00000 0.00365 0.00365 2.09805 A18 2.09440 0.00074 0.00000 0.00365 0.00365 2.09805 A19 2.09440 0.00071 0.00000 0.00233 0.00233 2.09672 A20 2.09440 -0.00044 0.00000 -0.00166 -0.00167 2.09273 A21 2.09440 -0.00027 0.00000 -0.00066 -0.00067 2.09373 A22 2.09440 0.00311 0.00000 0.01310 0.01310 2.10750 A23 2.09440 -0.00190 0.00000 -0.00855 -0.00855 2.08584 A24 2.09440 -0.00121 0.00000 -0.00455 -0.00455 2.08985 D1 -1.57080 0.00016 0.00000 0.00664 0.00672 -1.56407 D2 1.57080 -0.00016 0.00000 -0.00664 -0.00672 1.56407 D3 0.52360 -0.00009 0.00000 0.00367 0.00372 0.52732 D4 -2.61799 -0.00041 0.00000 -0.00960 -0.00972 -2.62772 D5 2.61799 0.00041 0.00000 0.00960 0.00972 2.62772 D6 -0.52360 0.00009 0.00000 -0.00367 -0.00372 -0.52732 D7 3.14159 -0.00043 0.00000 -0.01576 -0.01570 3.12589 D8 -0.00000 -0.00044 0.00000 -0.01612 -0.01605 -0.01605 D9 -0.00000 -0.00011 0.00000 -0.00248 -0.00253 -0.00253 D10 3.14159 -0.00012 0.00000 -0.00284 -0.00287 3.13872 D11 3.14159 0.00043 0.00000 0.01576 0.01570 -3.12589 D12 -0.00000 0.00044 0.00000 0.01612 0.01605 0.01605 D13 0.00000 0.00011 0.00000 0.00248 0.00253 0.00253 D14 3.14159 0.00012 0.00000 0.00284 0.00287 -3.13872 D15 0.00000 0.00006 0.00000 0.00163 0.00167 0.00167 D16 3.14159 -0.00005 0.00000 -0.00207 -0.00204 3.13955 D17 3.14159 0.00007 0.00000 0.00199 0.00202 -3.13958 D18 0.00000 -0.00005 0.00000 -0.00171 -0.00169 -0.00169 D19 -0.00000 -0.00002 0.00000 -0.00077 -0.00075 -0.00075 D20 3.14159 -0.00012 0.00000 -0.00402 -0.00402 3.13757 D21 3.14159 0.00010 0.00000 0.00292 0.00295 -3.13864 D22 -0.00000 -0.00001 0.00000 -0.00032 -0.00032 -0.00032 D23 0.00000 0.00002 0.00000 0.00077 0.00075 0.00075 D24 3.14159 -0.00010 0.00000 -0.00292 -0.00295 3.13864 D25 3.14159 0.00012 0.00000 0.00402 0.00402 -3.13757 D26 -0.00000 0.00001 0.00000 0.00032 0.00032 0.00032 D27 -0.00000 -0.00006 0.00000 -0.00163 -0.00167 -0.00167 D28 3.14159 -0.00007 0.00000 -0.00199 -0.00202 3.13958 D29 3.14159 0.00005 0.00000 0.00207 0.00204 -3.13955 D30 0.00000 0.00005 0.00000 0.00171 0.00169 0.00169 Item Value Threshold Converged? Maximum Force 0.029595 0.000450 NO RMS Force 0.008612 0.000300 NO Maximum Displacement 0.079605 0.001800 NO RMS Displacement 0.033053 0.001200 NO Predicted change in Energy=-6.474268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.001654 0.037805 2 6 0 0.000000 -0.009486 1.555228 3 6 0 1.197700 -0.006651 2.265651 4 6 0 1.199545 0.001913 3.655575 5 6 0 -0.000000 0.005760 4.353979 6 6 0 -1.199545 0.001913 3.655575 7 6 0 -1.197700 -0.006651 2.265651 8 1 0 -2.137796 -0.011510 1.726936 9 1 0 -2.138667 0.002114 4.195296 10 1 0 -0.000000 0.008667 5.436875 11 1 0 2.138667 0.002114 4.195296 12 1 0 2.137796 -0.011510 1.726936 13 1 0 0.000000 1.027789 -0.337206 14 1 0 0.885214 -0.503058 -0.349799 15 1 0 -0.885214 -0.503058 -0.349799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517464 0.000000 3 C 2.529397 1.392549 0.000000 4 C 3.811452 2.418779 1.389951 0.000000 5 C 4.316176 2.798792 2.407437 1.388053 0.000000 6 C 3.811452 2.418779 2.771054 2.399089 1.388053 7 C 2.529397 1.392549 2.395399 2.771054 2.407437 8 H 2.724611 2.144682 3.378723 3.854565 3.387009 9 H 4.675321 3.397644 3.854211 3.381561 2.144549 10 H 5.399074 3.881689 3.389893 2.147553 1.082900 11 H 4.675321 3.397644 2.146864 1.083166 2.144549 12 H 2.724611 2.144682 1.083522 2.144795 3.387009 13 H 1.092514 2.158066 3.046214 4.293440 4.801225 14 H 1.090218 2.157857 2.680419 4.049298 4.813318 15 H 1.090218 2.157857 3.380167 4.543592 4.813318 6 7 8 9 10 6 C 0.000000 7 C 1.389951 0.000000 8 H 2.144795 1.083522 0.000000 9 H 1.083166 2.146864 2.468398 0.000000 10 H 2.147553 3.389893 4.281849 2.472945 0.000000 11 H 3.381561 3.854211 4.937724 4.277333 2.472945 12 H 3.854565 3.378723 4.275592 4.937724 4.281849 13 H 4.293440 3.046214 3.148173 5.115611 5.863329 14 H 4.543592 3.380167 3.700410 5.482421 5.876313 15 H 4.049298 2.680419 2.474552 4.741754 5.876313 11 12 13 14 15 11 H 0.000000 12 H 2.468398 0.000000 13 H 5.115611 3.148173 0.000000 14 H 4.741754 2.474552 1.768404 0.000000 15 H 5.482421 3.700410 1.768404 1.770428 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 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 -0.017730 2.421758 -0.000000 2 6 0 0.002759 0.904432 -0.000000 3 6 0 0.004301 0.194005 1.197700 4 6 0 0.004301 -1.195944 1.199545 5 6 0 0.004756 -1.894359 0.000000 6 6 0 0.004301 -1.195944 -1.199545 7 6 0 0.004301 0.194005 -1.197700 8 1 0 0.005841 0.732741 -2.137796 9 1 0 0.007425 -1.735656 -2.138667 10 1 0 0.008522 -2.977252 0.000000 11 1 0 0.007425 -1.735656 2.138667 12 1 0 0.005841 0.732741 2.137796 13 1 0 -1.046155 2.790440 -0.000000 14 1 0 0.484584 2.812464 0.885214 15 1 0 0.484584 2.812464 -0.885214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5812608 2.5291364 1.7595677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 149 symmetry adapted cartesian basis functions of A' symmetry. There are 102 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.8026262360 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 237 RedAO= T EigKep= 3.20D-06 NBF= 139 98 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 139 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146398/Gau-2712207.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002606 Ang= -0.30 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') (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") (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) = -271.645896181 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0044 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 0.000000000 -0.000747367 0.007639541 2 6 0.000000000 -0.000239491 -0.008414283 3 6 0.000978705 0.000180540 0.001666172 4 6 0.002023702 0.000052107 -0.000058726 5 6 -0.000000000 0.000079407 0.002544432 6 6 -0.002023702 0.000052107 -0.000058726 7 6 -0.000978705 0.000180540 0.001666172 8 1 -0.000820680 -0.000181272 -0.000367680 9 1 -0.000650494 -0.000026532 -0.000008177 10 1 -0.000000000 0.000009129 0.000498557 11 1 0.000650494 -0.000026532 -0.000008177 12 1 0.000820680 -0.000181272 -0.000367680 13 1 -0.000000000 0.000353425 -0.001584128 14 1 0.000219769 0.000247605 -0.001573648 15 1 -0.000219769 0.000247605 -0.001573648 ------------------------------------------------------------------- Cartesian Forces: Max 0.008414283 RMS 0.001900767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003248667 RMS 0.001022082 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.16D-03 DEPred=-6.47D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4616D-01 Trust test= 9.51D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01141 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06997 0.07036 0.15574 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.21999 0.22000 0.23153 0.24998 0.28011 Eigenvalues --- 0.34760 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34943 0.38205 0.38465 Eigenvalues --- 0.41654 0.41790 0.41790 0.48133 RFO step: Lambda=-2.14251429D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04251. Iteration 1 RMS(Cart)= 0.00698410 RMS(Int)= 0.00004702 Iteration 2 RMS(Cart)= 0.00004026 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 ClnCor: largest displacement from symmetrization is 2.25D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86759 -0.00291 0.00181 -0.01248 -0.01067 2.85692 R2 2.06455 0.00088 -0.00020 0.00271 0.00250 2.06706 R3 2.06021 0.00062 -0.00002 0.00174 0.00172 2.06193 R4 2.06021 0.00062 -0.00002 0.00174 0.00172 2.06193 R5 2.63154 0.00325 0.00257 0.00369 0.00626 2.63780 R6 2.63154 0.00325 0.00257 0.00369 0.00626 2.63780 R7 2.62663 0.00146 0.00278 -0.00071 0.00207 2.62869 R8 2.04756 0.00090 0.00052 0.00169 0.00221 2.04977 R9 2.62304 0.00278 0.00293 0.00211 0.00503 2.62807 R10 2.04689 0.00056 0.00055 0.00073 0.00128 2.04816 R11 2.62304 0.00278 0.00293 0.00211 0.00503 2.62807 R12 2.04638 0.00050 0.00057 0.00053 0.00110 2.04748 R13 2.62663 0.00146 0.00278 -0.00071 0.00207 2.62869 R14 2.04689 0.00056 0.00055 0.00073 0.00128 2.04816 R15 2.04756 0.00090 0.00052 0.00169 0.00221 2.04977 A1 1.92852 0.00120 -0.00076 0.00745 0.00667 1.93519 A2 1.93063 0.00151 -0.00085 0.01089 0.01000 1.94063 A3 1.93063 0.00151 -0.00085 0.01089 0.01000 1.94063 A4 1.88892 -0.00156 0.00092 -0.01178 -0.01087 1.87804 A5 1.88892 -0.00156 0.00092 -0.01178 -0.01087 1.87804 A6 1.89501 -0.00128 0.00066 -0.00686 -0.00626 1.88875 A7 2.10613 0.00072 -0.00050 0.00357 0.00305 2.10919 A8 2.10613 0.00072 -0.00050 0.00357 0.00305 2.10919 A9 2.07084 -0.00145 0.00100 -0.00726 -0.00627 2.06458 A10 2.10750 0.00084 -0.00056 0.00439 0.00384 2.11134 A11 2.08584 -0.00033 0.00036 -0.00180 -0.00144 2.08440 A12 2.08985 -0.00051 0.00019 -0.00260 -0.00241 2.08744 A13 2.09672 0.00008 -0.00010 0.00039 0.00029 2.09701 A14 2.09373 -0.00038 0.00003 -0.00219 -0.00216 2.09157 A15 2.09273 0.00030 0.00007 0.00180 0.00187 2.09460 A16 2.08709 -0.00040 0.00031 -0.00230 -0.00200 2.08509 A17 2.09805 0.00020 -0.00016 0.00115 0.00099 2.09904 A18 2.09805 0.00020 -0.00016 0.00115 0.00099 2.09904 A19 2.09672 0.00008 -0.00010 0.00039 0.00029 2.09701 A20 2.09273 0.00030 0.00007 0.00180 0.00187 2.09460 A21 2.09373 -0.00038 0.00003 -0.00219 -0.00216 2.09157 A22 2.10750 0.00084 -0.00056 0.00439 0.00384 2.11134 A23 2.08584 -0.00033 0.00036 -0.00180 -0.00144 2.08440 A24 2.08985 -0.00051 0.00019 -0.00260 -0.00241 2.08744 D1 -1.56407 0.00005 -0.00029 0.00546 0.00518 -1.55889 D2 1.56407 -0.00005 0.00029 -0.00546 -0.00518 1.55889 D3 0.52732 -0.00014 -0.00016 0.00262 0.00245 0.52977 D4 -2.62772 -0.00024 0.00041 -0.00830 -0.00791 -2.63563 D5 2.62772 0.00024 -0.00041 0.00830 0.00791 2.63563 D6 -0.52732 0.00014 0.00016 -0.00262 -0.00245 -0.52977 D7 3.12589 -0.00014 0.00067 -0.01215 -0.01147 3.11442 D8 -0.01605 -0.00017 0.00068 -0.01408 -0.01338 -0.02943 D9 -0.00253 -0.00005 0.00011 -0.00153 -0.00143 -0.00396 D10 3.13872 -0.00008 0.00012 -0.00346 -0.00334 3.13538 D11 -3.12589 0.00014 -0.00067 0.01215 0.01147 -3.11442 D12 0.01605 0.00017 -0.00068 0.01408 0.01338 0.02943 D13 0.00253 0.00005 -0.00011 0.00153 0.00143 0.00396 D14 -3.13872 0.00008 -0.00012 0.00346 0.00334 -3.13538 D15 0.00167 0.00001 -0.00007 -0.00007 -0.00014 0.00153 D16 3.13955 -0.00000 0.00009 -0.00113 -0.00104 3.13852 D17 -3.13958 0.00004 -0.00009 0.00186 0.00178 -3.13780 D18 -0.00169 0.00003 0.00007 0.00080 0.00088 -0.00081 D19 -0.00075 0.00004 0.00003 0.00171 0.00175 0.00099 D20 3.13757 -0.00000 0.00017 -0.00072 -0.00055 3.13702 D21 -3.13864 0.00006 -0.00013 0.00277 0.00265 -3.13599 D22 -0.00032 0.00001 0.00001 0.00035 0.00036 0.00004 D23 0.00075 -0.00004 -0.00003 -0.00171 -0.00175 -0.00099 D24 3.13864 -0.00006 0.00013 -0.00277 -0.00265 3.13599 D25 -3.13757 0.00000 -0.00017 0.00072 0.00055 -3.13702 D26 0.00032 -0.00001 -0.00001 -0.00035 -0.00036 -0.00004 D27 -0.00167 -0.00001 0.00007 0.00007 0.00014 -0.00153 D28 3.13958 -0.00004 0.00009 -0.00186 -0.00178 3.13780 D29 -3.13955 0.00000 -0.00009 0.00113 0.00104 -3.13852 D30 0.00169 -0.00003 -0.00007 -0.00080 -0.00088 0.00081 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.021680 0.001800 NO RMS Displacement 0.006978 0.001200 NO Predicted change in Energy=-1.174777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.003026 0.039642 2 6 0 0.000000 -0.016627 1.551330 3 6 0 1.198313 -0.011664 2.267190 4 6 0 1.201148 0.002699 3.658158 5 6 0 -0.000000 0.010539 4.359069 6 6 0 -1.201148 0.002699 3.658158 7 6 0 -1.198313 -0.011664 2.267190 8 1 0 -2.140332 -0.021264 1.729540 9 1 0 -2.142394 0.003447 4.195530 10 1 0 -0.000000 0.017450 5.442527 11 1 0 2.142394 0.003447 4.195530 12 1 0 2.140332 -0.021264 1.729540 13 1 0 0.000000 1.030025 -0.336863 14 1 0 0.883956 -0.495425 -0.361271 15 1 0 -0.883956 -0.495425 -0.361271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511816 0.000000 3 C 2.529455 1.395863 0.000000 4 C 3.812665 2.425253 1.391045 0.000000 5 C 4.319434 2.807870 2.410893 1.390717 0.000000 6 C 3.812665 2.425253 2.773519 2.402296 1.390717 7 C 2.529455 1.395863 2.396626 2.773519 2.410893 8 H 2.727154 2.147743 3.381672 3.858189 3.390642 9 H 4.675602 3.403240 3.857336 3.386450 2.148638 10 H 5.402905 3.891346 3.394049 2.151034 1.083480 11 H 4.675602 3.403240 2.147093 1.083842 2.148638 12 H 2.727154 2.147743 1.084693 2.145275 3.390642 13 H 1.093838 2.158877 3.049944 4.296317 4.805323 14 H 1.091129 2.160710 2.691032 4.062579 4.828974 15 H 1.091129 2.160710 3.388019 4.555392 4.828974 6 7 8 9 10 6 C 0.000000 7 C 1.391045 0.000000 8 H 2.145275 1.084693 0.000000 9 H 1.083842 2.147093 2.466114 0.000000 10 H 2.151034 3.394049 4.285883 2.478921 0.000000 11 H 3.386450 3.857336 4.942009 4.284788 2.478921 12 H 3.858189 3.381672 4.280663 4.942009 4.285883 13 H 4.296317 3.049944 3.155352 5.117254 5.867423 14 H 4.555392 3.388019 3.707106 5.492913 5.893089 15 H 4.062579 2.691032 2.484915 4.753627 5.893089 11 12 13 14 15 11 H 0.000000 12 H 2.466114 0.000000 13 H 5.117254 3.155352 0.000000 14 H 4.753627 2.484915 1.763227 0.000000 15 H 5.492913 3.707106 1.763227 1.767911 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 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 -0.030124 2.420930 -0.000000 2 6 0 0.005136 0.909525 -0.000000 3 6 0 0.007566 0.193652 1.198313 4 6 0 0.007566 -1.197390 1.201148 5 6 0 0.006964 -1.898345 0.000000 6 6 0 0.007566 -1.197390 -1.201148 7 6 0 0.007566 0.193652 -1.198313 8 1 0 0.011613 0.731372 -2.140332 9 1 0 0.012366 -1.734741 -2.142394 10 1 0 0.011240 -2.981817 0.000000 11 1 0 0.012366 -1.734741 2.142394 12 1 0 0.011613 0.731372 2.140332 13 1 0 -1.060956 2.786810 0.000000 14 1 0 0.464160 2.826968 0.883956 15 1 0 0.464160 2.826968 -0.883956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5706975 2.5229984 1.7554799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 149 symmetry adapted cartesian basis functions of A' symmetry. There are 102 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4959374968 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 237 RedAO= T EigKep= 3.24D-06 NBF= 139 98 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 139 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146398/Gau-2712207.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001752 Ang= -0.20 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") (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") (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) = -271.646039906 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0046 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 0.000000000 -0.000520023 0.002711034 2 6 -0.000000000 0.000454335 -0.002353334 3 6 0.000056575 -0.000050288 0.000468919 4 6 0.000134023 -0.000073014 -0.000051276 5 6 -0.000000000 -0.000031502 0.000405892 6 6 -0.000134023 -0.000073014 -0.000051276 7 6 -0.000056575 -0.000050288 0.000468919 8 1 -0.000146249 -0.000017420 -0.000065278 9 1 -0.000095246 0.000015395 -0.000079527 10 1 0.000000000 0.000054883 0.000028386 11 1 0.000095246 0.000015395 -0.000079527 12 1 0.000146249 -0.000017420 -0.000065278 13 1 0.000000000 0.000224222 -0.000427329 14 1 0.000130130 0.000034370 -0.000455163 15 1 -0.000130130 0.000034370 -0.000455163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711034 RMS 0.000573566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376217 RMS 0.000242889 Search for a local minimum. Step number 3 out of a maximum of 79 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 DE= -1.44D-04 DEPred=-1.17D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 8.4853D-01 1.2706D-01 Trust test= 1.22D+00 RLast= 4.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01174 0.01753 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01783 Eigenvalues --- 0.06783 0.06952 0.12711 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.21899 0.22000 0.22256 0.24993 0.26504 Eigenvalues --- 0.34555 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34961 0.38203 0.38450 Eigenvalues --- 0.41611 0.41790 0.41790 0.48884 RFO step: Lambda=-1.23294777D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.27945. Iteration 1 RMS(Cart)= 0.00155311 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 ClnCor: largest displacement from symmetrization is 2.03D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85692 -0.00138 -0.00298 -0.00415 -0.00713 2.84979 R2 2.06706 0.00036 0.00070 0.00080 0.00150 2.06855 R3 2.06193 0.00026 0.00048 0.00057 0.00105 2.06298 R4 2.06193 0.00026 0.00048 0.00057 0.00105 2.06298 R5 2.63780 0.00045 0.00175 -0.00047 0.00128 2.63908 R6 2.63780 0.00045 0.00175 -0.00047 0.00128 2.63908 R7 2.62869 0.00009 0.00058 -0.00066 -0.00009 2.62861 R8 2.04977 0.00016 0.00062 0.00000 0.00062 2.05039 R9 2.62807 0.00029 0.00141 -0.00074 0.00067 2.62874 R10 2.04816 0.00004 0.00036 -0.00022 0.00013 2.04830 R11 2.62807 0.00029 0.00141 -0.00074 0.00067 2.62874 R12 2.04748 0.00003 0.00031 -0.00024 0.00007 2.04755 R13 2.62869 0.00009 0.00058 -0.00066 -0.00009 2.62861 R14 2.04816 0.00004 0.00036 -0.00022 0.00013 2.04830 R15 2.04977 0.00016 0.00062 0.00000 0.00062 2.05039 A1 1.93519 0.00025 0.00186 0.00025 0.00210 1.93729 A2 1.94063 0.00041 0.00279 0.00145 0.00423 1.94485 A3 1.94063 0.00041 0.00279 0.00145 0.00423 1.94485 A4 1.87804 -0.00040 -0.00304 -0.00135 -0.00440 1.87365 A5 1.87804 -0.00040 -0.00304 -0.00135 -0.00440 1.87365 A6 1.88875 -0.00034 -0.00175 -0.00066 -0.00244 1.88631 A7 2.10919 0.00018 0.00085 0.00043 0.00126 2.11045 A8 2.10919 0.00018 0.00085 0.00043 0.00126 2.11045 A9 2.06458 -0.00036 -0.00175 -0.00064 -0.00240 2.06218 A10 2.11134 0.00018 0.00107 0.00025 0.00133 2.11267 A11 2.08440 -0.00008 -0.00040 -0.00012 -0.00053 2.08388 A12 2.08744 -0.00011 -0.00067 -0.00013 -0.00080 2.08664 A13 2.09701 0.00007 0.00008 0.00034 0.00042 2.09743 A14 2.09157 -0.00016 -0.00060 -0.00067 -0.00127 2.09030 A15 2.09460 0.00008 0.00052 0.00034 0.00086 2.09545 A16 2.08509 -0.00015 -0.00056 -0.00055 -0.00111 2.08398 A17 2.09904 0.00008 0.00028 0.00028 0.00056 2.09960 A18 2.09904 0.00008 0.00028 0.00028 0.00056 2.09960 A19 2.09701 0.00007 0.00008 0.00034 0.00042 2.09743 A20 2.09460 0.00008 0.00052 0.00034 0.00086 2.09545 A21 2.09157 -0.00016 -0.00060 -0.00067 -0.00127 2.09030 A22 2.11134 0.00018 0.00107 0.00025 0.00133 2.11267 A23 2.08440 -0.00008 -0.00040 -0.00012 -0.00053 2.08388 A24 2.08744 -0.00011 -0.00067 -0.00013 -0.00080 2.08664 D1 -1.55889 -0.00004 0.00145 -0.00527 -0.00382 -1.56271 D2 1.55889 0.00004 -0.00145 0.00527 0.00382 1.56271 D3 0.52977 -0.00010 0.00069 -0.00584 -0.00517 0.52461 D4 -2.63563 -0.00003 -0.00221 0.00470 0.00248 -2.63315 D5 2.63563 0.00003 0.00221 -0.00470 -0.00248 2.63315 D6 -0.52977 0.00010 -0.00069 0.00584 0.00517 -0.52461 D7 3.11442 0.00005 -0.00321 0.00734 0.00413 3.11855 D8 -0.02943 0.00004 -0.00374 0.00736 0.00362 -0.02582 D9 -0.00396 -0.00003 -0.00040 -0.00296 -0.00335 -0.00731 D10 3.13538 -0.00003 -0.00093 -0.00293 -0.00387 3.13151 D11 -3.11442 -0.00005 0.00321 -0.00734 -0.00413 -3.11855 D12 0.02943 -0.00004 0.00374 -0.00736 -0.00362 0.02582 D13 0.00396 0.00003 0.00040 0.00296 0.00335 0.00731 D14 -3.13538 0.00003 0.00093 0.00293 0.00387 -3.13151 D15 0.00153 0.00000 -0.00004 0.00076 0.00073 0.00225 D16 3.13852 0.00002 -0.00029 0.00202 0.00173 3.14025 D17 -3.13780 0.00001 0.00050 0.00074 0.00124 -3.13656 D18 -0.00081 0.00003 0.00025 0.00200 0.00225 0.00143 D19 0.00099 0.00002 0.00049 0.00150 0.00199 0.00298 D20 3.13702 0.00003 -0.00015 0.00236 0.00221 3.13923 D21 -3.13599 0.00000 0.00074 0.00024 0.00098 -3.13501 D22 0.00004 0.00002 0.00010 0.00110 0.00120 0.00124 D23 -0.00099 -0.00002 -0.00049 -0.00150 -0.00199 -0.00298 D24 3.13599 -0.00000 -0.00074 -0.00024 -0.00098 3.13501 D25 -3.13702 -0.00003 0.00015 -0.00236 -0.00221 -3.13923 D26 -0.00004 -0.00002 -0.00010 -0.00110 -0.00120 -0.00124 D27 -0.00153 -0.00000 0.00004 -0.00076 -0.00073 -0.00225 D28 3.13780 -0.00001 -0.00050 -0.00074 -0.00124 3.13656 D29 -3.13852 -0.00002 0.00029 -0.00202 -0.00173 -3.14025 D30 0.00081 -0.00003 -0.00025 -0.00200 -0.00225 -0.00143 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.006698 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-1.336860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.002627 0.041949 2 6 0 0.000000 -0.013082 1.549909 3 6 0 1.198036 -0.010872 2.267568 4 6 0 1.201063 0.002126 3.658503 5 6 0 -0.000000 0.010491 4.360254 6 6 0 -1.201063 0.002126 3.658503 7 6 0 -1.198036 -0.010872 2.267568 8 1 0 -2.140686 -0.022059 1.730394 9 1 0 -2.143126 0.002337 4.194584 10 1 0 -0.000000 0.018409 5.443741 11 1 0 2.143126 0.002337 4.194584 12 1 0 2.140686 -0.022059 1.730394 13 1 0 0.000000 1.028592 -0.339641 14 1 0 0.883624 -0.495050 -0.362155 15 1 0 -0.883624 -0.495050 -0.362155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508042 0.000000 3 C 2.527618 1.396542 0.000000 4 C 3.810777 2.426716 1.390999 0.000000 5 C 4.318313 2.810444 2.411448 1.391070 0.000000 6 C 3.810777 2.426716 2.773182 2.402125 1.391070 7 C 2.527618 1.396542 2.396071 2.773182 2.411448 8 H 2.726535 2.148300 3.381678 3.858170 3.391130 9 H 4.673048 3.404047 3.857062 3.386884 2.149536 10 H 5.401815 3.893959 3.394734 2.151718 1.083516 11 H 4.673048 3.404047 2.146337 1.083913 2.149536 12 H 2.726535 2.148300 1.085021 2.145013 3.391130 13 H 1.094630 2.157657 3.051773 4.298993 4.808902 14 H 1.091684 2.160804 2.692346 4.063698 4.830891 15 H 1.091684 2.160804 3.388684 4.556182 4.830891 6 7 8 9 10 6 C 0.000000 7 C 1.390999 0.000000 8 H 2.145013 1.085021 0.000000 9 H 1.083913 2.146337 2.464312 0.000000 10 H 2.151718 3.394734 4.286388 2.480654 0.000000 11 H 3.386884 3.857062 4.942052 4.286253 2.480654 12 H 3.858170 3.381678 4.281372 4.942052 4.286388 13 H 4.298993 3.051773 3.157760 5.119120 5.870944 14 H 4.556182 3.388684 3.707956 5.492949 5.895156 15 H 4.063698 2.692346 2.486501 4.753695 5.895156 11 12 13 14 15 11 H 0.000000 12 H 2.464312 0.000000 13 H 5.119120 3.157760 0.000000 14 H 4.753695 2.486501 1.761472 0.000000 15 H 5.492949 3.707956 1.761472 1.767249 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 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 -0.026978 2.419010 0.000000 2 6 0 0.002821 0.911263 0.000000 3 6 0 0.007318 0.193614 1.198036 4 6 0 0.007318 -1.197382 1.201063 5 6 0 0.005510 -1.899180 -0.000000 6 6 0 0.007318 -1.197382 -1.201063 7 6 0 0.007318 0.193614 -1.198036 8 1 0 0.013484 0.730870 -2.140686 9 1 0 0.012116 -1.733441 -2.143126 10 1 0 0.007718 -2.982694 -0.000000 11 1 0 0.012116 -1.733441 2.143126 12 1 0 0.013484 0.730870 2.140686 13 1 0 -1.056465 2.790996 0.000000 14 1 0 0.466901 2.827747 0.883624 15 1 0 0.466901 2.827747 -0.883624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5717829 2.5232106 1.7556292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 149 symmetry adapted cartesian basis functions of A' symmetry. There are 102 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4959159641 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 237 RedAO= T EigKep= 3.24D-06 NBF= 139 98 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 139 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146398/Gau-2712207.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000406 Ang= 0.05 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") (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") (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) = -271.646051477 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0046 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 0.000000000 0.000100389 -0.000146512 2 6 -0.000000000 -0.000392813 0.000178935 3 6 0.000037871 0.000063436 -0.000044153 4 6 -0.000046325 0.000074224 0.000048827 5 6 0.000000000 -0.000041416 -0.000014747 6 6 0.000046325 0.000074224 0.000048827 7 6 -0.000037871 0.000063436 -0.000044153 8 1 0.000030507 0.000028764 0.000016749 9 1 0.000003397 -0.000016669 -0.000009199 10 1 0.000000000 -0.000018934 -0.000019683 11 1 -0.000003397 -0.000016669 -0.000009199 12 1 -0.000030507 0.000028764 0.000016749 13 1 -0.000000000 0.000028479 -0.000080720 14 1 -0.000011501 0.000012392 0.000029141 15 1 0.000011501 0.000012392 0.000029141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392813 RMS 0.000077439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170540 RMS 0.000034640 Search for a local minimum. Step number 4 out of a maximum of 79 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 DE= -1.16D-05 DEPred=-1.34D-05 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1222D-02 Trust test= 8.66D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01282 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01786 0.01801 Eigenvalues --- 0.06782 0.06922 0.11958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16129 Eigenvalues --- 0.21873 0.22000 0.22379 0.24997 0.27172 Eigenvalues --- 0.34459 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34846 0.34980 0.38199 0.38430 Eigenvalues --- 0.41700 0.41790 0.41790 0.47136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.75833899D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61520 0.38480 Iteration 1 RMS(Cart)= 0.00074839 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 7.76D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84979 0.00017 0.00274 -0.00240 0.00034 2.85013 R2 2.06855 0.00005 -0.00058 0.00076 0.00018 2.06873 R3 2.06298 -0.00003 -0.00040 0.00037 -0.00004 2.06295 R4 2.06298 -0.00003 -0.00040 0.00037 -0.00004 2.06295 R5 2.63908 -0.00001 -0.00049 0.00053 0.00003 2.63911 R6 2.63908 -0.00001 -0.00049 0.00053 0.00003 2.63911 R7 2.62861 0.00002 0.00003 0.00004 0.00007 2.62868 R8 2.05039 -0.00004 -0.00024 0.00016 -0.00007 2.05032 R9 2.62874 -0.00004 -0.00026 0.00019 -0.00006 2.62868 R10 2.04830 -0.00001 -0.00005 0.00004 -0.00002 2.04828 R11 2.62874 -0.00004 -0.00026 0.00019 -0.00006 2.62868 R12 2.04755 -0.00002 -0.00003 -0.00002 -0.00005 2.04750 R13 2.62861 0.00002 0.00003 0.00004 0.00007 2.62868 R14 2.04830 -0.00001 -0.00005 0.00004 -0.00002 2.04828 R15 2.05039 -0.00004 -0.00024 0.00016 -0.00007 2.05032 A1 1.93729 0.00011 -0.00081 0.00152 0.00071 1.93800 A2 1.94485 -0.00004 -0.00163 0.00143 -0.00019 1.94466 A3 1.94485 -0.00004 -0.00163 0.00143 -0.00019 1.94466 A4 1.87365 -0.00002 0.00169 -0.00185 -0.00016 1.87349 A5 1.87365 -0.00002 0.00169 -0.00185 -0.00016 1.87349 A6 1.88631 0.00002 0.00094 -0.00097 -0.00003 1.88628 A7 2.11045 0.00000 -0.00049 0.00047 -0.00001 2.11044 A8 2.11045 0.00000 -0.00049 0.00047 -0.00001 2.11044 A9 2.06218 -0.00000 0.00092 -0.00098 -0.00005 2.06212 A10 2.11267 -0.00001 -0.00051 0.00052 0.00001 2.11267 A11 2.08388 0.00000 0.00020 -0.00020 -0.00000 2.08388 A12 2.08664 0.00000 0.00031 -0.00031 -0.00000 2.08663 A13 2.09743 0.00001 -0.00016 0.00021 0.00005 2.09748 A14 2.09030 -0.00001 0.00049 -0.00058 -0.00009 2.09021 A15 2.09545 0.00000 -0.00033 0.00037 0.00004 2.09549 A16 2.08398 -0.00000 0.00043 -0.00047 -0.00004 2.08393 A17 2.09960 0.00000 -0.00021 0.00024 0.00002 2.09962 A18 2.09960 0.00000 -0.00021 0.00024 0.00002 2.09962 A19 2.09743 0.00001 -0.00016 0.00021 0.00005 2.09748 A20 2.09545 0.00000 -0.00033 0.00037 0.00004 2.09549 A21 2.09030 -0.00001 0.00049 -0.00058 -0.00009 2.09021 A22 2.11267 -0.00001 -0.00051 0.00052 0.00001 2.11267 A23 2.08388 0.00000 0.00020 -0.00020 -0.00000 2.08388 A24 2.08664 0.00000 0.00031 -0.00031 -0.00000 2.08663 D1 -1.56271 0.00004 0.00147 0.00111 0.00259 -1.56013 D2 1.56271 -0.00004 -0.00147 -0.00111 -0.00259 1.56013 D3 0.52461 0.00005 0.00199 0.00075 0.00274 0.52735 D4 -2.63315 -0.00002 -0.00095 -0.00148 -0.00244 -2.63559 D5 2.63315 0.00002 0.00095 0.00148 0.00244 2.63559 D6 -0.52461 -0.00005 -0.00199 -0.00075 -0.00274 -0.52735 D7 3.11855 -0.00003 -0.00159 -0.00072 -0.00231 3.11624 D8 -0.02582 -0.00003 -0.00139 -0.00079 -0.00218 -0.02800 D9 -0.00731 0.00004 0.00129 0.00143 0.00272 -0.00459 D10 3.13151 0.00004 0.00149 0.00136 0.00285 3.13436 D11 -3.11855 0.00003 0.00159 0.00072 0.00231 -3.11624 D12 0.02582 0.00003 0.00139 0.00079 0.00218 0.02800 D13 0.00731 -0.00004 -0.00129 -0.00143 -0.00272 0.00459 D14 -3.13151 -0.00004 -0.00149 -0.00136 -0.00285 -3.13436 D15 0.00225 -0.00000 -0.00028 -0.00023 -0.00051 0.00175 D16 3.14025 -0.00002 -0.00067 -0.00051 -0.00118 3.13907 D17 -3.13656 -0.00001 -0.00048 -0.00016 -0.00064 -3.13720 D18 0.00143 -0.00002 -0.00087 -0.00044 -0.00131 0.00013 D19 0.00298 -0.00003 -0.00076 -0.00100 -0.00177 0.00121 D20 3.13923 -0.00002 -0.00085 0.00017 -0.00068 3.13855 D21 -3.13501 -0.00002 -0.00038 -0.00072 -0.00109 -3.13610 D22 0.00124 0.00000 -0.00046 0.00046 -0.00001 0.00124 D23 -0.00298 0.00003 0.00076 0.00100 0.00177 -0.00121 D24 3.13501 0.00002 0.00038 0.00072 0.00109 3.13610 D25 -3.13923 0.00002 0.00085 -0.00017 0.00068 -3.13855 D26 -0.00124 -0.00000 0.00046 -0.00046 0.00001 -0.00124 D27 -0.00225 0.00000 0.00028 0.00023 0.00051 -0.00175 D28 3.13656 0.00001 0.00048 0.00016 0.00064 3.13720 D29 -3.14025 0.00002 0.00067 0.00051 0.00118 -3.13907 D30 -0.00143 0.00002 0.00087 0.00044 0.00131 -0.00013 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004609 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-8.791287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.002415 0.041824 2 6 0 0.000000 -0.015521 1.549942 3 6 0 1.198031 -0.011271 2.267633 4 6 0 1.201019 0.002436 3.658598 5 6 0 -0.000000 0.010087 4.360366 6 6 0 -1.201019 0.002436 3.658598 7 6 0 -1.198031 -0.011271 2.267633 8 1 0 -2.140673 -0.021290 1.730500 9 1 0 -2.143112 0.003125 4.194611 10 1 0 -0.000000 0.017917 5.443828 11 1 0 2.143112 0.003125 4.194611 12 1 0 2.140673 -0.021290 1.730500 13 1 0 0.000000 1.028762 -0.339015 14 1 0 0.883599 -0.494830 -0.362815 15 1 0 -0.883599 -0.494830 -0.362815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508224 0.000000 3 C 2.527784 1.396559 0.000000 4 C 3.810971 2.426767 1.391036 0.000000 5 C 4.318549 2.810541 2.411487 1.391037 0.000000 6 C 3.810971 2.426767 2.773160 2.402038 1.391037 7 C 2.527784 1.396559 2.396063 2.773160 2.411487 8 H 2.726659 2.148282 3.381651 3.858113 3.391115 9 H 4.673175 3.404049 3.857031 3.386816 2.149523 10 H 5.402026 3.894030 3.394753 2.151681 1.083490 11 H 4.673175 3.404049 2.146306 1.083904 2.149523 12 H 2.726659 2.148282 1.084982 2.145012 3.391115 13 H 1.094727 2.158399 3.051486 4.298454 4.808522 14 H 1.091665 2.160816 2.692945 4.064455 4.831577 15 H 1.091665 2.160816 3.389141 4.556827 4.831577 6 7 8 9 10 6 C 0.000000 7 C 1.391036 0.000000 8 H 2.145012 1.084982 0.000000 9 H 1.083904 2.146306 2.464233 0.000000 10 H 2.151681 3.394753 4.286353 2.480663 0.000000 11 H 3.386816 3.857031 4.941989 4.286223 2.480663 12 H 3.858113 3.381651 4.281346 4.941989 4.286353 13 H 4.298454 3.051486 3.157211 5.118459 5.870527 14 H 4.556827 3.389141 3.708427 5.493548 5.895826 15 H 4.064455 2.692945 2.487256 4.754415 5.895826 11 12 13 14 15 11 H 0.000000 12 H 2.464233 0.000000 13 H 5.118459 3.157211 0.000000 14 H 4.754415 2.487256 1.761433 0.000000 15 H 5.493548 3.708427 1.761433 1.767199 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 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 -0.028324 2.419154 0.000000 2 6 0 0.004472 0.911286 0.000000 3 6 0 0.007295 0.193588 1.198031 4 6 0 0.007295 -1.197445 1.201019 5 6 0 0.006560 -1.899254 0.000000 6 6 0 0.007295 -1.197445 -1.201019 7 6 0 0.007295 0.193588 -1.198031 8 1 0 0.012020 0.730794 -2.140673 9 1 0 0.011888 -1.733438 -2.143112 10 1 0 0.009407 -2.982741 0.000000 11 1 0 0.011888 -1.733438 2.143112 12 1 0 0.012020 0.730794 2.140673 13 1 0 -1.058374 2.789861 0.000000 14 1 0 0.464910 2.828673 0.883599 15 1 0 0.464910 2.828673 -0.883599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5719429 2.5229432 1.7555215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 149 symmetry adapted cartesian basis functions of A' symmetry. There are 102 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4904057077 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 237 RedAO= T EigKep= 3.24D-06 NBF= 139 98 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 139 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146398/Gau-2712207.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000195 Ang= -0.02 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") (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") (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) = -271.646052014 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0046 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 -0.000000000 -0.000024047 -0.000100110 2 6 -0.000000000 0.000157263 0.000112386 3 6 0.000001394 -0.000047200 -0.000025372 4 6 -0.000013059 -0.000030999 0.000003770 5 6 -0.000000000 0.000051624 -0.000023459 6 6 0.000013059 -0.000030999 0.000003770 7 6 -0.000001394 -0.000047200 -0.000025372 8 1 0.000007089 -0.000003493 0.000005524 9 1 -0.000000031 0.000004779 -0.000001524 10 1 -0.000000000 -0.000009094 -0.000002696 11 1 0.000000031 0.000004779 -0.000001524 12 1 -0.000007089 -0.000003493 0.000005524 13 1 -0.000000000 -0.000012811 0.000027007 14 1 -0.000002562 -0.000004555 0.000011038 15 1 0.000002562 -0.000004555 0.000011038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157263 RMS 0.000036737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050474 RMS 0.000013424 Search for a local minimum. Step number 5 out of a maximum of 79 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= -5.38D-07 DEPred=-8.79D-07 R= 6.12D-01 Trust test= 6.12D-01 RLast= 1.05D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.01585 0.01747 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01785 0.02161 Eigenvalues --- 0.06776 0.06918 0.12384 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16109 Eigenvalues --- 0.21915 0.22000 0.22431 0.24994 0.26831 Eigenvalues --- 0.34463 0.34795 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34841 0.34940 0.38199 0.38431 Eigenvalues --- 0.41689 0.41790 0.41790 0.47374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.59408065D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62870 0.32442 0.04689 Iteration 1 RMS(Cart)= 0.00025271 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 3.18D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85013 0.00005 0.00021 0.00006 0.00027 2.85040 R2 2.06873 -0.00002 -0.00014 0.00007 -0.00007 2.06866 R3 2.06295 -0.00000 -0.00004 0.00001 -0.00003 2.06292 R4 2.06295 -0.00000 -0.00004 0.00001 -0.00003 2.06292 R5 2.63911 -0.00003 -0.00007 0.00001 -0.00006 2.63905 R6 2.63911 -0.00003 -0.00007 0.00001 -0.00006 2.63905 R7 2.62868 -0.00001 -0.00002 0.00001 -0.00001 2.62866 R8 2.05032 -0.00001 -0.00000 -0.00003 -0.00003 2.05029 R9 2.62868 -0.00001 -0.00001 -0.00002 -0.00003 2.62865 R10 2.04828 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R11 2.62868 -0.00001 -0.00001 -0.00002 -0.00003 2.62865 R12 2.04750 -0.00000 0.00002 -0.00002 -0.00001 2.04749 R13 2.62868 -0.00001 -0.00002 0.00001 -0.00001 2.62866 R14 2.04828 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R15 2.05032 -0.00001 -0.00000 -0.00003 -0.00003 2.05029 A1 1.93800 -0.00002 -0.00036 0.00023 -0.00013 1.93787 A2 1.94466 -0.00001 -0.00013 0.00001 -0.00012 1.94455 A3 1.94466 -0.00001 -0.00013 0.00001 -0.00012 1.94455 A4 1.87349 0.00002 0.00026 -0.00010 0.00016 1.87365 A5 1.87349 0.00002 0.00026 -0.00010 0.00016 1.87365 A6 1.88628 0.00001 0.00013 -0.00005 0.00007 1.88635 A7 2.11044 -0.00001 -0.00005 0.00001 -0.00004 2.11039 A8 2.11044 -0.00001 -0.00005 0.00001 -0.00004 2.11039 A9 2.06212 0.00002 0.00013 -0.00002 0.00011 2.06224 A10 2.11267 -0.00001 -0.00006 -0.00000 -0.00007 2.11261 A11 2.08388 0.00001 0.00003 0.00001 0.00004 2.08391 A12 2.08663 0.00000 0.00004 -0.00001 0.00003 2.08666 A13 2.09748 -0.00000 -0.00004 0.00002 -0.00002 2.09746 A14 2.09021 0.00000 0.00009 -0.00007 0.00003 2.09023 A15 2.09549 0.00000 -0.00006 0.00005 -0.00001 2.09549 A16 2.08393 0.00001 0.00007 -0.00002 0.00005 2.08398 A17 2.09962 -0.00000 -0.00003 0.00001 -0.00003 2.09960 A18 2.09962 -0.00000 -0.00003 0.00001 -0.00003 2.09960 A19 2.09748 -0.00000 -0.00004 0.00002 -0.00002 2.09746 A20 2.09549 0.00000 -0.00006 0.00005 -0.00001 2.09549 A21 2.09021 0.00000 0.00009 -0.00007 0.00003 2.09023 A22 2.11267 -0.00001 -0.00006 -0.00000 -0.00007 2.11261 A23 2.08388 0.00001 0.00003 0.00001 0.00004 2.08391 A24 2.08663 0.00000 0.00004 -0.00001 0.00003 2.08666 D1 -1.56013 -0.00002 -0.00078 -0.00004 -0.00082 -1.56094 D2 1.56013 0.00002 0.00078 0.00004 0.00082 1.56094 D3 0.52735 -0.00002 -0.00077 -0.00001 -0.00078 0.52657 D4 -2.63559 0.00002 0.00079 0.00007 0.00085 -2.63474 D5 2.63559 -0.00002 -0.00079 -0.00007 -0.00085 2.63474 D6 -0.52735 0.00002 0.00077 0.00001 0.00078 -0.52657 D7 3.11624 0.00001 0.00066 0.00000 0.00067 3.11690 D8 -0.02800 0.00001 0.00064 0.00017 0.00081 -0.02719 D9 -0.00459 -0.00002 -0.00085 -0.00007 -0.00092 -0.00551 D10 3.13436 -0.00002 -0.00088 0.00010 -0.00078 3.13358 D11 -3.11624 -0.00001 -0.00066 -0.00000 -0.00067 -3.11690 D12 0.02800 -0.00001 -0.00064 -0.00017 -0.00081 0.02719 D13 0.00459 0.00002 0.00085 0.00007 0.00092 0.00551 D14 -3.13436 0.00002 0.00088 -0.00010 0.00078 -3.13358 D15 0.00175 0.00000 0.00015 0.00001 0.00016 0.00191 D16 3.13907 0.00001 0.00036 -0.00005 0.00031 3.13938 D17 -3.13720 -0.00000 0.00018 -0.00016 0.00002 -3.13718 D18 0.00013 0.00000 0.00038 -0.00022 0.00016 0.00029 D19 0.00121 0.00002 0.00056 0.00005 0.00061 0.00183 D20 3.13855 -0.00000 0.00015 -0.00026 -0.00011 3.13843 D21 -3.13610 0.00001 0.00036 0.00011 0.00047 -3.13563 D22 0.00124 -0.00001 -0.00005 -0.00021 -0.00026 0.00098 D23 -0.00121 -0.00002 -0.00056 -0.00005 -0.00061 -0.00183 D24 3.13610 -0.00001 -0.00036 -0.00011 -0.00047 3.13563 D25 -3.13855 0.00000 -0.00015 0.00026 0.00011 -3.13843 D26 -0.00124 0.00001 0.00005 0.00021 0.00026 -0.00098 D27 -0.00175 -0.00000 -0.00015 -0.00001 -0.00016 -0.00191 D28 3.13720 0.00000 -0.00018 0.00016 -0.00002 3.13718 D29 -3.13907 -0.00001 -0.00036 0.00005 -0.00031 -3.13938 D30 -0.00013 -0.00000 -0.00038 0.00022 -0.00016 -0.00029 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.296855D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,4) 1.391 -DE/DX = 0.0 ! ! R8 R(3,12) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.391 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.391 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0839 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.0394 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.4211 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.4211 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.3431 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.3431 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.0757 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9191 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9191 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1509 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0473 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3973 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5552 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1766 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.76 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0629 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4006 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2995 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2995 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1766 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0629 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.76 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0473 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3973 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5552 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -89.3886 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 89.3886 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 30.2147 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -151.0081 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 151.0081 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -30.2147 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.5472 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -1.6042 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.263 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.5856 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.5472 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.6042 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.263 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5856 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1001 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.8555 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.7482 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0072 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0694 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8255 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.6852 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0709 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0694 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.6852 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8255 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0709 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.1001 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.7482 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8555 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -0.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.002415 0.041824 2 6 0 0.000000 -0.015521 1.549942 3 6 0 1.198031 -0.011271 2.267633 4 6 0 1.201019 0.002436 3.658598 5 6 0 -0.000000 0.010087 4.360366 6 6 0 -1.201019 0.002436 3.658598 7 6 0 -1.198031 -0.011271 2.267633 8 1 0 -2.140673 -0.021290 1.730500 9 1 0 -2.143112 0.003125 4.194611 10 1 0 -0.000000 0.017917 5.443828 11 1 0 2.143112 0.003125 4.194611 12 1 0 2.140673 -0.021290 1.730500 13 1 0 0.000000 1.028762 -0.339015 14 1 0 0.883599 -0.494830 -0.362815 15 1 0 -0.883599 -0.494830 -0.362815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508224 0.000000 3 C 2.527784 1.396559 0.000000 4 C 3.810971 2.426767 1.391036 0.000000 5 C 4.318549 2.810541 2.411487 1.391037 0.000000 6 C 3.810971 2.426767 2.773160 2.402038 1.391037 7 C 2.527784 1.396559 2.396063 2.773160 2.411487 8 H 2.726659 2.148282 3.381651 3.858113 3.391115 9 H 4.673175 3.404049 3.857031 3.386816 2.149523 10 H 5.402026 3.894030 3.394753 2.151681 1.083490 11 H 4.673175 3.404049 2.146306 1.083904 2.149523 12 H 2.726659 2.148282 1.084982 2.145012 3.391115 13 H 1.094727 2.158399 3.051486 4.298454 4.808522 14 H 1.091665 2.160816 2.692945 4.064455 4.831577 15 H 1.091665 2.160816 3.389141 4.556827 4.831577 6 7 8 9 10 6 C 0.000000 7 C 1.391036 0.000000 8 H 2.145012 1.084982 0.000000 9 H 1.083904 2.146306 2.464233 0.000000 10 H 2.151681 3.394753 4.286353 2.480663 0.000000 11 H 3.386816 3.857031 4.941989 4.286223 2.480663 12 H 3.858113 3.381651 4.281346 4.941989 4.286353 13 H 4.298454 3.051486 3.157211 5.118459 5.870527 14 H 4.556827 3.389141 3.708427 5.493548 5.895826 15 H 4.064455 2.692945 2.487256 4.754415 5.895826 11 12 13 14 15 11 H 0.000000 12 H 2.464233 0.000000 13 H 5.118459 3.157211 0.000000 14 H 4.754415 2.487256 1.761433 0.000000 15 H 5.493548 3.708427 1.761433 1.767199 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 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 -0.028324 2.419154 -0.000000 2 6 0 0.004472 0.911286 -0.000000 3 6 0 0.007295 0.193588 1.198031 4 6 0 0.007295 -1.197445 1.201019 5 6 0 0.006560 -1.899254 0.000000 6 6 0 0.007295 -1.197445 -1.201019 7 6 0 0.007295 0.193588 -1.198031 8 1 0 0.012020 0.730794 -2.140673 9 1 0 0.011888 -1.733438 -2.143112 10 1 0 0.009407 -2.982741 0.000000 11 1 0 0.011888 -1.733438 2.143112 12 1 0 0.012020 0.730794 2.140673 13 1 0 -1.058374 2.789861 -0.000000 14 1 0 0.464910 2.828673 0.883599 15 1 0 0.464910 2.828673 -0.883599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5719429 2.5229432 1.7555215 ********************************************************************** 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") (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") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18292 -10.17325 -10.17319 -10.17100 -10.17067 Alpha occ. eigenvalues -- -10.17065 -10.16846 -0.86082 -0.77534 -0.74788 Alpha occ. eigenvalues -- -0.68879 -0.60828 -0.58749 -0.51524 -0.46492 Alpha occ. eigenvalues -- -0.45671 -0.42423 -0.42310 -0.41236 -0.38925 Alpha occ. eigenvalues -- -0.35977 -0.34628 -0.34305 -0.25652 -0.24757 Alpha virt. eigenvalues -- -0.01541 -0.01307 0.00350 0.01711 0.02246 Alpha virt. eigenvalues -- 0.04030 0.04644 0.04726 0.06041 0.06726 Alpha virt. eigenvalues -- 0.07748 0.07808 0.08638 0.09791 0.11637 Alpha virt. eigenvalues -- 0.12316 0.12794 0.13069 0.13522 0.14598 Alpha virt. eigenvalues -- 0.15678 0.15745 0.17334 0.17497 0.18073 Alpha virt. eigenvalues -- 0.18351 0.19491 0.20306 0.20822 0.21078 Alpha virt. eigenvalues -- 0.21457 0.22268 0.23428 0.23799 0.24334 Alpha virt. eigenvalues -- 0.24827 0.25720 0.25767 0.27080 0.30411 Alpha virt. eigenvalues -- 0.32406 0.32448 0.33514 0.33808 0.39658 Alpha virt. eigenvalues -- 0.42467 0.45716 0.48460 0.48892 0.49388 Alpha virt. eigenvalues -- 0.51718 0.51906 0.52871 0.53404 0.53596 Alpha virt. eigenvalues -- 0.53926 0.54356 0.56701 0.59419 0.60013 Alpha virt. eigenvalues -- 0.60596 0.62353 0.62830 0.64012 0.64485 Alpha virt. eigenvalues -- 0.64950 0.65010 0.67850 0.68496 0.68522 Alpha virt. eigenvalues -- 0.70715 0.73109 0.73258 0.77201 0.78059 Alpha virt. eigenvalues -- 0.78538 0.80436 0.81111 0.81839 0.82514 Alpha virt. eigenvalues -- 0.83206 0.83291 0.84966 0.87492 0.87543 Alpha virt. eigenvalues -- 0.92993 0.98210 1.01318 1.02632 1.04537 Alpha virt. eigenvalues -- 1.08936 1.10585 1.15130 1.18022 1.18075 Alpha virt. eigenvalues -- 1.21286 1.24524 1.25860 1.28998 1.30345 Alpha virt. eigenvalues -- 1.31929 1.32077 1.32613 1.34336 1.36548 Alpha virt. eigenvalues -- 1.37890 1.39168 1.47918 1.49215 1.51110 Alpha virt. eigenvalues -- 1.54915 1.55044 1.57682 1.60206 1.63100 Alpha virt. eigenvalues -- 1.66788 1.70599 1.73725 1.78457 1.80715 Alpha virt. eigenvalues -- 1.81411 1.90384 1.93449 1.96410 2.00044 Alpha virt. eigenvalues -- 2.10139 2.15988 2.20481 2.21436 2.25261 Alpha virt. eigenvalues -- 2.32933 2.33903 2.35508 2.36899 2.37121 Alpha virt. eigenvalues -- 2.49545 2.57298 2.63758 2.65149 2.67121 Alpha virt. eigenvalues -- 2.68649 2.71015 2.72933 2.74562 2.76482 Alpha virt. eigenvalues -- 2.77271 2.78332 2.84380 2.84598 2.86614 Alpha virt. eigenvalues -- 2.88902 2.90086 2.96449 3.03075 3.07951 Alpha virt. eigenvalues -- 3.09399 3.11368 3.13901 3.15246 3.16498 Alpha virt. eigenvalues -- 3.22067 3.22562 3.27796 3.28963 3.30246 Alpha virt. eigenvalues -- 3.30894 3.31189 3.35285 3.36589 3.42241 Alpha virt. eigenvalues -- 3.43678 3.45775 3.47756 3.51660 3.52696 Alpha virt. eigenvalues -- 3.54372 3.55151 3.58665 3.60115 3.63125 Alpha virt. eigenvalues -- 3.63902 3.64751 3.67625 3.72778 3.75305 Alpha virt. eigenvalues -- 3.76089 3.78100 3.83993 3.84148 3.87302 Alpha virt. eigenvalues -- 3.92982 3.93383 3.95160 3.97375 4.06618 Alpha virt. eigenvalues -- 4.09196 4.17084 4.25770 4.30195 4.53954 Alpha virt. eigenvalues -- 4.58108 4.67033 4.83075 4.87648 5.30094 Alpha virt. eigenvalues -- 23.63835 23.93087 24.00493 24.06089 24.09009 Alpha virt. eigenvalues -- 24.11439 24.21340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346760 -0.050648 0.103167 -0.105537 0.025677 -0.105537 2 C -0.050648 5.130243 0.083955 0.289416 -0.349763 0.289416 3 C 0.103167 0.083955 5.645994 0.110937 0.179176 -0.368096 4 C -0.105537 0.289416 0.110937 5.259271 0.302154 0.271691 5 C 0.025677 -0.349763 0.179176 0.302154 5.088749 0.302154 6 C -0.105537 0.289416 -0.368096 0.271691 0.302154 5.259271 7 C 0.103167 0.083955 0.240334 -0.368096 0.179176 0.110937 8 H -0.001538 -0.088566 0.023755 -0.011066 0.032277 -0.043591 9 H 0.001936 0.025923 -0.007767 0.023903 -0.067707 0.420584 10 H 0.000135 -0.003311 0.028855 -0.074978 0.430823 -0.074978 11 H 0.001936 0.025923 -0.062563 0.420584 -0.067707 0.023903 12 H -0.001538 -0.088566 0.416987 -0.043591 0.032277 -0.011066 13 H 0.380621 0.008026 -0.018976 0.002178 -0.000967 0.002178 14 H 0.434148 -0.080929 0.014811 0.010541 0.000640 -0.003602 15 H 0.434148 -0.080929 -0.008741 -0.003602 0.000640 0.010541 7 8 9 10 11 12 1 C 0.103167 -0.001538 0.001936 0.000135 0.001936 -0.001538 2 C 0.083955 -0.088566 0.025923 -0.003311 0.025923 -0.088566 3 C 0.240334 0.023755 -0.007767 0.028855 -0.062563 0.416987 4 C -0.368096 -0.011066 0.023903 -0.074978 0.420584 -0.043591 5 C 0.179176 0.032277 -0.067707 0.430823 -0.067707 0.032277 6 C 0.110937 -0.043591 0.420584 -0.074978 0.023903 -0.011066 7 C 5.645994 0.416987 -0.062563 0.028855 -0.007767 0.023755 8 H 0.416987 0.595991 -0.006468 -0.000433 0.000109 -0.000440 9 H -0.062563 -0.006468 0.596553 -0.005754 -0.000434 0.000109 10 H 0.028855 -0.000433 -0.005754 0.596216 -0.005754 -0.000433 11 H -0.007767 0.000109 -0.000434 -0.005754 0.596553 -0.006468 12 H 0.023755 -0.000440 0.000109 -0.000433 -0.006468 0.595991 13 H -0.018976 0.000806 0.000007 -0.000001 0.000007 0.000806 14 H -0.008741 -0.000086 0.000023 -0.000003 -0.000047 0.003737 15 H 0.014811 0.003737 -0.000047 -0.000003 0.000023 -0.000086 13 14 15 1 C 0.380621 0.434148 0.434148 2 C 0.008026 -0.080929 -0.080929 3 C -0.018976 0.014811 -0.008741 4 C 0.002178 0.010541 -0.003602 5 C -0.000967 0.000640 0.000640 6 C 0.002178 -0.003602 0.010541 7 C -0.018976 -0.008741 0.014811 8 H 0.000806 -0.000086 0.003737 9 H 0.000007 0.000023 -0.000047 10 H -0.000001 -0.000003 -0.000003 11 H 0.000007 -0.000047 0.000023 12 H 0.000806 0.003737 -0.000086 13 H 0.571797 -0.032869 -0.032869 14 H -0.032869 0.568636 -0.026487 15 H -0.032869 -0.026487 0.568636 Mulliken charges: 1 1 C -0.566898 2 C 0.805855 3 C -0.381828 4 C -0.083805 5 C -0.087601 6 C -0.083805 7 C -0.381828 8 H 0.078526 9 H 0.081704 10 H 0.080764 11 H 0.081704 12 H 0.078526 13 H 0.138232 14 H 0.120228 15 H 0.120228 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188210 2 C 0.805855 3 C -0.303302 4 C -0.002102 5 C -0.006837 6 C -0.002102 7 C -0.303302 Electronic spatial extent (au): = 717.9305 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0347 Y= 0.3916 Z= 0.0000 Tot= 0.3932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3878 YY= -38.7804 ZZ= -39.1394 XY= -0.0773 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9519 YY= 2.6555 ZZ= 2.2965 XY= -0.0773 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7929 YYY= -4.2235 ZZZ= -0.0000 XYY= 0.0239 XXY= 4.0055 XXZ= 0.0000 XZZ= 0.6334 YZZ= -0.9219 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.0503 YYYY= -619.3839 ZZZZ= -292.3265 XXXY= 0.4701 XXXZ= 0.0000 YYYX= 2.4254 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -122.1330 XXZZ= -69.6177 YYZZ= -148.7993 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.4131 N-N= 2.694904057077D+02 E-N=-1.168563889133D+03 KE= 2.704087409934D+02 Symmetry A' KE= 1.878609543915D+02 Symmetry A" KE= 8.254778660184D+01 B after Tr= -0.000000 0.011236 -0.003313 Rot= 1.000000 -0.000788 -0.000000 0.000000 Ang= -0.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50822438 B2=1.39655934 B3=1.39103582 B4=1.39103692 B5=1.39103692 B6=1.39655934 B7=1.08498203 B8=1.08390442 B9=1.08349003 B10=1.08390442 B11=1.08498203 B12=1.09472695 B13=1.09166546 B14=1.09166546 A1=120.91908054 A2=121.04731554 A3=120.17660857 A4=119.40063628 A5=118.15094724 A6=119.39731675 A7=120.06293217 A8=120.29945577 A9=120.06293217 A10=119.55519598 A11=111.03941497 A12=111.42108901 A13=111.42108901 D1=178.54724174 D2=0.10013437 D3=0.06942403 D4=-0.26300495 D5=-179.58555643 D6=179.68518776 D7=-179.82554979 D8=-179.68518776 D9=-179.74819097 D10=-89.38860799 D11=30.21469541 D12=151.00808862 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H8\BESSELMAN\02-Aug-2 024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H8 toluene \\0,1\C,0.,0.0024148197,0.0418242884\C,0.,-0.0155211474,1.5499420152\C ,1.1980314438,-0.0112712639,2.2676331668\C,1.2010189884,0.0024360897,3 .6585982425\C,0.,0.0100868718,4.3603664242\C,-1.2010189884,0.002436089 7,3.6585982425\C,-1.1980314438,-0.0112712639,2.2676331668\H,-2.1406731 857,-0.0212895813,1.73049987\H,-2.1431116977,0.0031251395,4.194610971\ H,0.,0.0179169008,5.4438281648\H,2.1431116977,0.0031251395,4.194610971 \H,2.1406731857,-0.0212895813,1.73049987\H,0.,1.0287619078,-0.33901523 64\H,0.8835994449,-0.4948300604,-0.3628150785\H,-0.8835994449,-0.49483 00604,-0.3628150785\\Version=ES64L-G16RevC.01\State=1-A'\HF=-271.64605 2\RMSD=8.355e-09\RMSF=3.674e-05\Dipole=0.,0.0121186,-0.1542036\Quadrup ole=1.7073888,-3.682235,1.9748462,0.,0.,-0.0017442\PG=CS [SG(C3H2),X(C 4H6)]\\@ The archive entry for this job was punched. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 5 minutes 19.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 20.2 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 2 16:38:18 2024. 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-1704971/146398/Gau-2712207.chk" ------------ C7H8 toluene ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0024148197,0.0418242884 C,0,0.,-0.0155211474,1.5499420152 C,0,1.1980314438,-0.0112712639,2.2676331668 C,0,1.2010189884,0.0024360897,3.6585982425 C,0,0.,0.0100868718,4.3603664242 C,0,-1.2010189884,0.0024360897,3.6585982425 C,0,-1.1980314438,-0.0112712639,2.2676331668 H,0,-2.1406731857,-0.0212895813,1.73049987 H,0,-2.1431116977,0.0031251395,4.194610971 H,0,0.,0.0179169008,5.4438281648 H,0,2.1431116977,0.0031251395,4.194610971 H,0,2.1406731857,-0.0212895813,1.73049987 H,0,0.,1.0287619078,-0.3390152364 H,0,0.8835994449,-0.4948300604,-0.3628150785 H,0,-0.8835994449,-0.4948300604,-0.3628150785 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3966 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3966 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.391 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.391 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.391 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.391 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.0394 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.4211 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.4211 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.3431 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.3431 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.0757 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9191 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9191 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1509 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0473 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.3973 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.5552 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1766 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.76 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0629 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4006 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2995 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2995 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1766 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0629 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.76 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.0473 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3973 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.5552 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -89.3886 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 89.3886 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 30.2147 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -151.0081 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 151.0081 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -30.2147 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.5472 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) -1.6042 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.263 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.5856 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.5472 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 1.6042 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.263 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.5856 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1001 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.8555 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.7482 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 0.0072 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0694 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.8255 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.6852 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.0709 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0694 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.6852 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8255 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.0709 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.1001 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.7482 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.8555 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) -0.0072 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 0.000000 0.002415 0.041824 2 6 0 0.000000 -0.015521 1.549942 3 6 0 1.198031 -0.011271 2.267633 4 6 0 1.201019 0.002436 3.658598 5 6 0 -0.000000 0.010087 4.360366 6 6 0 -1.201019 0.002436 3.658598 7 6 0 -1.198031 -0.011271 2.267633 8 1 0 -2.140673 -0.021290 1.730500 9 1 0 -2.143112 0.003125 4.194611 10 1 0 -0.000000 0.017917 5.443828 11 1 0 2.143112 0.003125 4.194611 12 1 0 2.140673 -0.021290 1.730500 13 1 0 0.000000 1.028762 -0.339015 14 1 0 0.883599 -0.494830 -0.362815 15 1 0 -0.883599 -0.494830 -0.362815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508224 0.000000 3 C 2.527784 1.396559 0.000000 4 C 3.810971 2.426767 1.391036 0.000000 5 C 4.318549 2.810541 2.411487 1.391037 0.000000 6 C 3.810971 2.426767 2.773160 2.402038 1.391037 7 C 2.527784 1.396559 2.396063 2.773160 2.411487 8 H 2.726659 2.148282 3.381651 3.858113 3.391115 9 H 4.673175 3.404049 3.857031 3.386816 2.149523 10 H 5.402026 3.894030 3.394753 2.151681 1.083490 11 H 4.673175 3.404049 2.146306 1.083904 2.149523 12 H 2.726659 2.148282 1.084982 2.145012 3.391115 13 H 1.094727 2.158399 3.051486 4.298454 4.808522 14 H 1.091665 2.160816 2.692945 4.064455 4.831577 15 H 1.091665 2.160816 3.389141 4.556827 4.831577 6 7 8 9 10 6 C 0.000000 7 C 1.391036 0.000000 8 H 2.145012 1.084982 0.000000 9 H 1.083904 2.146306 2.464233 0.000000 10 H 2.151681 3.394753 4.286353 2.480663 0.000000 11 H 3.386816 3.857031 4.941989 4.286223 2.480663 12 H 3.858113 3.381651 4.281346 4.941989 4.286353 13 H 4.298454 3.051486 3.157211 5.118459 5.870527 14 H 4.556827 3.389141 3.708427 5.493548 5.895826 15 H 4.064455 2.692945 2.487256 4.754415 5.895826 11 12 13 14 15 11 H 0.000000 12 H 2.464233 0.000000 13 H 5.118459 3.157211 0.000000 14 H 4.754415 2.487256 1.761433 0.000000 15 H 5.493548 3.708427 1.761433 1.767199 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 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 -0.028324 2.419154 -0.000000 2 6 0 0.004472 0.911286 -0.000000 3 6 0 0.007295 0.193588 1.198031 4 6 0 0.007295 -1.197445 1.201019 5 6 0 0.006560 -1.899254 0.000000 6 6 0 0.007295 -1.197445 -1.201019 7 6 0 0.007295 0.193588 -1.198031 8 1 0 0.012020 0.730794 -2.140673 9 1 0 0.011888 -1.733438 -2.143112 10 1 0 0.009407 -2.982741 0.000000 11 1 0 0.011888 -1.733438 2.143112 12 1 0 0.012020 0.730794 2.140673 13 1 0 -1.058374 2.789861 -0.000000 14 1 0 0.464910 2.828673 0.883599 15 1 0 0.464910 2.828673 -0.883599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5719429 2.5229432 1.7555215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 149 symmetry adapted cartesian basis functions of A' symmetry. There are 102 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4904057077 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 237 RedAO= T EigKep= 3.24D-06 NBF= 139 98 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 139 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146398/Gau-2712207.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") (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") (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) = -271.646052014 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 237 NBasis= 237 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 237 NOA= 25 NOB= 25 NVA= 212 NVB= 212 **** Warning!!: The largest alpha MO coefficient is 0.13440223D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.61D-14 3.03D-09 XBig12= 1.14D+02 6.61D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.61D-14 3.03D-09 XBig12= 3.11D+01 1.29D+00. 33 vectors produced by pass 2 Test12= 1.61D-14 3.03D-09 XBig12= 6.85D-01 1.41D-01. 33 vectors produced by pass 3 Test12= 1.61D-14 3.03D-09 XBig12= 5.41D-03 7.93D-03. 33 vectors produced by pass 4 Test12= 1.61D-14 3.03D-09 XBig12= 1.47D-05 5.18D-04. 32 vectors produced by pass 5 Test12= 1.61D-14 3.03D-09 XBig12= 2.48D-08 2.64D-05. 13 vectors produced by pass 6 Test12= 1.61D-14 3.03D-09 XBig12= 3.46D-11 6.34D-07. 3 vectors produced by pass 7 Test12= 1.61D-14 3.03D-09 XBig12= 3.81D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 213 with 33 vectors. Isotropic polarizability for W= 0.000000 80.75 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") (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") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18292 -10.17325 -10.17319 -10.17100 -10.17067 Alpha occ. eigenvalues -- -10.17065 -10.16846 -0.86082 -0.77534 -0.74788 Alpha occ. eigenvalues -- -0.68879 -0.60828 -0.58749 -0.51524 -0.46492 Alpha occ. eigenvalues -- -0.45671 -0.42423 -0.42310 -0.41236 -0.38925 Alpha occ. eigenvalues -- -0.35977 -0.34628 -0.34305 -0.25652 -0.24757 Alpha virt. eigenvalues -- -0.01541 -0.01307 0.00350 0.01711 0.02246 Alpha virt. eigenvalues -- 0.04030 0.04644 0.04726 0.06041 0.06726 Alpha virt. eigenvalues -- 0.07748 0.07808 0.08638 0.09791 0.11637 Alpha virt. eigenvalues -- 0.12316 0.12794 0.13069 0.13522 0.14598 Alpha virt. eigenvalues -- 0.15678 0.15745 0.17334 0.17497 0.18073 Alpha virt. eigenvalues -- 0.18351 0.19491 0.20306 0.20822 0.21078 Alpha virt. eigenvalues -- 0.21457 0.22268 0.23428 0.23799 0.24334 Alpha virt. eigenvalues -- 0.24827 0.25720 0.25767 0.27080 0.30411 Alpha virt. eigenvalues -- 0.32406 0.32448 0.33514 0.33808 0.39658 Alpha virt. eigenvalues -- 0.42467 0.45716 0.48460 0.48892 0.49388 Alpha virt. eigenvalues -- 0.51718 0.51906 0.52871 0.53404 0.53596 Alpha virt. eigenvalues -- 0.53926 0.54356 0.56701 0.59419 0.60013 Alpha virt. eigenvalues -- 0.60596 0.62353 0.62830 0.64012 0.64485 Alpha virt. eigenvalues -- 0.64950 0.65010 0.67850 0.68496 0.68522 Alpha virt. eigenvalues -- 0.70715 0.73109 0.73258 0.77201 0.78059 Alpha virt. eigenvalues -- 0.78538 0.80436 0.81111 0.81839 0.82514 Alpha virt. eigenvalues -- 0.83206 0.83291 0.84966 0.87492 0.87543 Alpha virt. eigenvalues -- 0.92993 0.98210 1.01318 1.02632 1.04537 Alpha virt. eigenvalues -- 1.08936 1.10585 1.15130 1.18022 1.18075 Alpha virt. eigenvalues -- 1.21286 1.24524 1.25860 1.28998 1.30345 Alpha virt. eigenvalues -- 1.31929 1.32077 1.32613 1.34336 1.36548 Alpha virt. eigenvalues -- 1.37890 1.39168 1.47918 1.49215 1.51110 Alpha virt. eigenvalues -- 1.54915 1.55044 1.57682 1.60206 1.63100 Alpha virt. eigenvalues -- 1.66788 1.70599 1.73725 1.78457 1.80715 Alpha virt. eigenvalues -- 1.81411 1.90384 1.93449 1.96410 2.00044 Alpha virt. eigenvalues -- 2.10139 2.15988 2.20481 2.21436 2.25261 Alpha virt. eigenvalues -- 2.32933 2.33903 2.35508 2.36899 2.37121 Alpha virt. eigenvalues -- 2.49545 2.57298 2.63758 2.65149 2.67121 Alpha virt. eigenvalues -- 2.68649 2.71015 2.72933 2.74562 2.76482 Alpha virt. eigenvalues -- 2.77271 2.78332 2.84380 2.84598 2.86614 Alpha virt. eigenvalues -- 2.88902 2.90086 2.96449 3.03075 3.07951 Alpha virt. eigenvalues -- 3.09399 3.11368 3.13901 3.15246 3.16498 Alpha virt. eigenvalues -- 3.22067 3.22562 3.27796 3.28963 3.30246 Alpha virt. eigenvalues -- 3.30894 3.31189 3.35285 3.36589 3.42241 Alpha virt. eigenvalues -- 3.43678 3.45775 3.47756 3.51660 3.52696 Alpha virt. eigenvalues -- 3.54372 3.55151 3.58665 3.60115 3.63125 Alpha virt. eigenvalues -- 3.63902 3.64751 3.67625 3.72778 3.75305 Alpha virt. eigenvalues -- 3.76089 3.78100 3.83993 3.84148 3.87302 Alpha virt. eigenvalues -- 3.92982 3.93383 3.95160 3.97375 4.06618 Alpha virt. eigenvalues -- 4.09196 4.17084 4.25770 4.30195 4.53954 Alpha virt. eigenvalues -- 4.58108 4.67033 4.83075 4.87648 5.30094 Alpha virt. eigenvalues -- 23.63835 23.93087 24.00493 24.06089 24.09009 Alpha virt. eigenvalues -- 24.11439 24.21340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346761 -0.050648 0.103167 -0.105537 0.025677 -0.105537 2 C -0.050648 5.130242 0.083955 0.289416 -0.349763 0.289416 3 C 0.103167 0.083955 5.645995 0.110937 0.179176 -0.368096 4 C -0.105537 0.289416 0.110937 5.259271 0.302154 0.271691 5 C 0.025677 -0.349763 0.179176 0.302154 5.088749 0.302154 6 C -0.105537 0.289416 -0.368096 0.271691 0.302154 5.259271 7 C 0.103167 0.083955 0.240334 -0.368096 0.179176 0.110937 8 H -0.001538 -0.088566 0.023755 -0.011066 0.032277 -0.043591 9 H 0.001936 0.025923 -0.007767 0.023903 -0.067707 0.420584 10 H 0.000135 -0.003311 0.028855 -0.074978 0.430823 -0.074978 11 H 0.001936 0.025923 -0.062563 0.420584 -0.067707 0.023903 12 H -0.001538 -0.088566 0.416987 -0.043591 0.032277 -0.011066 13 H 0.380621 0.008026 -0.018976 0.002178 -0.000967 0.002178 14 H 0.434148 -0.080929 0.014811 0.010541 0.000640 -0.003602 15 H 0.434148 -0.080929 -0.008741 -0.003602 0.000640 0.010541 7 8 9 10 11 12 1 C 0.103167 -0.001538 0.001936 0.000135 0.001936 -0.001538 2 C 0.083955 -0.088566 0.025923 -0.003311 0.025923 -0.088566 3 C 0.240334 0.023755 -0.007767 0.028855 -0.062563 0.416987 4 C -0.368096 -0.011066 0.023903 -0.074978 0.420584 -0.043591 5 C 0.179176 0.032277 -0.067707 0.430823 -0.067707 0.032277 6 C 0.110937 -0.043591 0.420584 -0.074978 0.023903 -0.011066 7 C 5.645995 0.416987 -0.062563 0.028855 -0.007767 0.023755 8 H 0.416987 0.595991 -0.006468 -0.000433 0.000109 -0.000440 9 H -0.062563 -0.006468 0.596553 -0.005754 -0.000434 0.000109 10 H 0.028855 -0.000433 -0.005754 0.596216 -0.005754 -0.000433 11 H -0.007767 0.000109 -0.000434 -0.005754 0.596553 -0.006468 12 H 0.023755 -0.000440 0.000109 -0.000433 -0.006468 0.595991 13 H -0.018976 0.000806 0.000007 -0.000001 0.000007 0.000806 14 H -0.008741 -0.000086 0.000023 -0.000003 -0.000047 0.003737 15 H 0.014811 0.003737 -0.000047 -0.000003 0.000023 -0.000086 13 14 15 1 C 0.380621 0.434148 0.434148 2 C 0.008026 -0.080929 -0.080929 3 C -0.018976 0.014811 -0.008741 4 C 0.002178 0.010541 -0.003602 5 C -0.000967 0.000640 0.000640 6 C 0.002178 -0.003602 0.010541 7 C -0.018976 -0.008741 0.014811 8 H 0.000806 -0.000086 0.003737 9 H 0.000007 0.000023 -0.000047 10 H -0.000001 -0.000003 -0.000003 11 H 0.000007 -0.000047 0.000023 12 H 0.000806 0.003737 -0.000086 13 H 0.571797 -0.032869 -0.032869 14 H -0.032869 0.568636 -0.026487 15 H -0.032869 -0.026487 0.568636 Mulliken charges: 1 1 C -0.566898 2 C 0.805856 3 C -0.381829 4 C -0.083805 5 C -0.087601 6 C -0.083805 7 C -0.381829 8 H 0.078526 9 H 0.081704 10 H 0.080764 11 H 0.081704 12 H 0.078526 13 H 0.138232 14 H 0.120228 15 H 0.120228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188210 2 C 0.805856 3 C -0.303303 4 C -0.002102 5 C -0.006837 6 C -0.002102 7 C -0.303303 APT charges: 1 1 C 0.074170 2 C 0.076201 3 C -0.074156 4 C -0.009542 5 C -0.063268 6 C -0.009542 7 C -0.074156 8 H 0.025301 9 H 0.026230 10 H 0.030355 11 H 0.026230 12 H 0.025301 13 H -0.025085 14 H -0.014019 15 H -0.014019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021047 2 C 0.076201 3 C -0.048855 4 C 0.016688 5 C -0.032913 6 C 0.016688 7 C -0.048855 Electronic spatial extent (au): = 717.9304 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0347 Y= 0.3916 Z= -0.0000 Tot= 0.3932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3878 YY= -38.7804 ZZ= -39.1394 XY= -0.0773 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9520 YY= 2.6555 ZZ= 2.2965 XY= -0.0773 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7929 YYY= -4.2236 ZZZ= -0.0000 XYY= 0.0239 XXY= 4.0055 XXZ= 0.0000 XZZ= 0.6334 YZZ= -0.9219 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.0503 YYYY= -619.3838 ZZZZ= -292.3264 XXXY= 0.4701 XXXZ= 0.0000 YYYX= 2.4254 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -122.1330 XXZZ= -69.6177 YYZZ= -148.7993 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.4131 N-N= 2.694904057077D+02 E-N=-1.168563892893D+03 KE= 2.704087419933D+02 Symmetry A' KE= 1.878609546872D+02 Symmetry A" KE= 8.254778730613D+01 Exact polarizability: 52.108 -0.652 101.726 0.000 0.000 88.416 Approx polarizability: 79.759 -0.869 152.453 0.000 -0.000 146.131 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 --- -9.3293 -5.9053 -4.0036 0.0002 0.0007 0.0008 Low frequencies --- 26.2650 207.3737 344.5891 Diagonal vibrational polarizability: 6.6751123 0.6935488 8.6729715 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 -- 26.1919 207.3737 344.5891 Red. masses -- 1.0349 3.0037 2.5006 Frc consts -- 0.0004 0.0761 0.1749 IR Inten -- 0.2077 2.2479 0.3642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.21 0.01 0.00 -0.00 -0.00 0.23 2 6 0.00 0.00 -0.01 -0.16 -0.00 -0.00 0.00 -0.00 -0.15 3 6 -0.02 0.00 -0.00 -0.19 -0.00 -0.00 0.01 0.06 -0.13 4 6 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.08 0.01 5 6 -0.00 -0.00 -0.00 0.20 -0.00 0.00 -0.00 0.00 0.07 6 6 0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.08 0.01 7 6 0.02 -0.00 -0.00 -0.19 -0.00 0.00 -0.01 -0.06 -0.13 8 1 0.04 -0.00 -0.00 -0.25 -0.00 -0.00 -0.02 -0.15 -0.18 9 1 0.04 -0.00 0.00 0.08 -0.00 -0.00 0.02 -0.17 0.06 10 1 -0.00 -0.00 0.00 0.45 -0.00 0.00 -0.00 0.00 0.14 11 1 -0.04 0.00 0.00 0.08 -0.00 0.00 -0.02 0.17 0.06 12 1 -0.04 0.00 -0.00 -0.25 -0.00 0.00 0.02 0.15 -0.18 13 1 -0.00 -0.00 0.59 0.33 0.32 0.00 -0.00 -0.00 0.35 14 1 0.50 0.00 -0.27 0.34 -0.14 -0.00 -0.03 -0.33 0.40 15 1 -0.50 -0.00 -0.27 0.34 -0.14 0.00 0.03 0.33 0.40 4 5 6 A" A' A' Frequencies -- 414.7929 474.8668 529.5714 Red. masses -- 2.8666 2.6830 5.0073 Frc consts -- 0.2906 0.3565 0.8274 IR Inten -- 0.0042 9.3030 0.5132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.01 -0.03 -0.00 -0.01 0.37 0.00 2 6 0.00 -0.00 0.01 0.28 -0.01 0.00 0.04 0.21 -0.00 3 6 0.21 -0.00 0.01 -0.04 0.00 0.01 0.00 -0.05 -0.13 4 6 -0.20 -0.00 -0.00 -0.12 0.01 0.01 -0.01 -0.11 -0.12 5 6 0.00 0.00 -0.00 0.19 0.02 0.00 0.02 -0.29 0.00 6 6 0.20 0.00 -0.00 -0.12 0.01 -0.01 -0.01 -0.11 0.12 7 6 -0.21 0.00 0.01 -0.04 0.00 -0.01 0.00 -0.05 0.13 8 1 -0.45 0.01 0.01 -0.32 0.02 -0.00 -0.04 -0.24 0.02 9 1 0.46 0.01 -0.00 -0.39 -0.00 -0.00 -0.07 0.04 0.03 10 1 -0.00 0.00 -0.01 0.33 0.02 -0.00 0.02 -0.29 0.00 11 1 -0.46 -0.01 -0.00 -0.39 -0.00 0.00 -0.07 0.04 -0.03 12 1 0.45 -0.01 0.01 -0.32 0.02 0.00 -0.04 -0.24 -0.02 13 1 -0.00 -0.00 -0.02 -0.13 -0.36 -0.00 -0.02 0.34 0.00 14 1 -0.00 0.01 -0.02 -0.15 0.13 0.01 -0.02 0.39 0.00 15 1 0.00 -0.01 -0.02 -0.15 0.13 -0.01 -0.02 0.39 -0.00 7 8 9 A" A' A' Frequencies -- 639.1338 709.1578 740.8245 Red. masses -- 6.3745 2.0732 1.4692 Frc consts -- 1.5342 0.6143 0.4751 IR Inten -- 0.0770 28.1895 48.9635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 -0.02 0.00 -0.00 0.02 -0.01 0.00 2 6 -0.00 -0.00 0.14 -0.11 0.00 0.00 0.12 0.01 -0.00 3 6 -0.00 0.24 0.20 0.10 -0.00 -0.00 -0.09 0.00 -0.01 4 6 -0.00 0.26 -0.24 -0.16 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.00 0.00 -0.14 0.10 0.00 0.00 -0.11 -0.01 0.00 6 6 0.00 -0.26 -0.24 -0.16 -0.00 -0.00 -0.00 0.00 0.01 7 6 0.00 -0.24 0.20 0.10 -0.00 0.00 -0.09 0.00 0.01 8 1 0.00 -0.10 0.28 0.51 -0.00 0.00 0.17 -0.00 0.00 9 1 -0.00 -0.12 -0.32 0.08 -0.00 0.00 0.54 0.02 0.01 10 1 0.00 -0.00 0.30 0.59 0.00 0.00 0.47 -0.01 -0.00 11 1 0.00 0.12 -0.32 0.08 -0.00 -0.00 0.54 0.02 -0.01 12 1 -0.00 0.10 0.28 0.51 -0.00 -0.00 0.17 -0.00 -0.00 13 1 -0.00 -0.00 0.06 0.02 0.10 -0.00 -0.06 -0.24 0.00 14 1 -0.01 -0.02 0.07 0.02 -0.04 0.00 -0.09 0.10 0.01 15 1 0.01 0.02 0.07 0.02 -0.04 -0.00 -0.09 0.10 -0.01 10 11 12 A' A" A' Frequencies -- 798.9673 853.0586 908.5614 Red. masses -- 4.5273 1.2498 1.3105 Frc consts -- 1.7027 0.5359 0.6374 IR Inten -- 0.7586 0.0271 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.28 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.00 2 6 0.03 -0.06 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 3 6 -0.01 -0.08 0.19 0.08 0.00 -0.00 0.09 -0.00 -0.01 4 6 -0.00 -0.13 0.22 0.07 0.00 -0.00 -0.01 0.00 -0.00 5 6 -0.02 0.17 -0.00 0.00 0.00 0.00 -0.10 0.00 0.00 6 6 -0.00 -0.13 -0.22 -0.07 -0.00 -0.00 -0.01 0.00 0.00 7 6 -0.01 -0.08 -0.19 -0.08 -0.00 -0.00 0.09 -0.00 0.01 8 1 -0.00 0.01 -0.14 0.51 -0.00 0.00 -0.52 0.00 0.00 9 1 0.07 -0.40 -0.07 0.48 -0.00 0.00 0.08 0.01 0.00 10 1 0.08 0.16 0.00 -0.00 0.00 0.00 0.58 0.00 0.00 11 1 0.07 -0.40 0.07 -0.48 0.00 0.00 0.08 0.01 -0.00 12 1 -0.00 0.01 0.14 -0.51 0.00 0.00 -0.52 0.00 -0.00 13 1 -0.01 0.29 -0.00 -0.00 -0.00 -0.01 0.04 0.20 0.00 14 1 -0.00 0.31 -0.01 0.00 0.01 -0.01 0.08 -0.10 -0.02 15 1 -0.00 0.31 0.01 -0.00 -0.01 -0.01 0.08 -0.10 0.02 13 14 15 A" A' A" Frequencies -- 974.7090 991.8796 1001.5254 Red. masses -- 1.3767 1.2810 1.4445 Frc consts -- 0.7706 0.7425 0.8537 IR Inten -- 0.0000 0.0317 0.1291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.14 2 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.06 3 6 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.02 -0.07 4 6 0.09 -0.00 0.00 0.08 -0.00 0.00 -0.00 0.03 -0.03 5 6 0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.00 -0.00 0.04 6 6 -0.09 0.00 0.00 0.08 -0.00 -0.00 0.00 -0.03 -0.03 7 6 0.09 -0.00 0.00 -0.03 0.00 -0.00 0.00 0.02 -0.07 8 1 -0.48 0.00 0.00 0.25 -0.00 -0.00 -0.03 0.04 -0.06 9 1 0.51 0.00 0.00 -0.51 -0.00 -0.00 0.00 -0.14 0.03 10 1 0.00 -0.00 -0.00 0.57 -0.00 -0.00 0.00 -0.00 0.18 11 1 -0.51 -0.00 0.00 -0.51 -0.00 0.00 -0.00 0.14 0.03 12 1 0.48 -0.00 0.00 0.25 -0.00 0.00 0.03 -0.04 -0.06 13 1 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 -0.27 14 1 -0.00 -0.02 0.01 -0.02 0.02 0.01 0.05 0.61 -0.17 15 1 0.00 0.02 0.01 -0.02 0.02 -0.01 -0.05 -0.61 -0.17 16 17 18 A' A' A' Frequencies -- 1020.9232 1050.7926 1064.6139 Red. masses -- 6.1592 2.2372 1.5514 Frc consts -- 3.7823 1.4554 1.0360 IR Inten -- 0.1655 3.0508 7.6189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 -0.00 -0.15 -0.01 -0.00 2 6 0.03 0.01 0.00 0.01 0.03 -0.00 0.14 -0.00 0.00 3 6 -0.01 -0.20 -0.33 -0.00 0.04 -0.09 -0.04 0.01 0.02 4 6 0.00 -0.02 0.02 0.00 -0.03 0.19 0.00 0.01 -0.01 5 6 0.00 0.40 0.00 0.00 -0.12 0.00 0.01 -0.01 0.00 6 6 0.00 -0.02 -0.02 0.00 -0.03 -0.19 0.00 0.01 0.01 7 6 -0.01 -0.20 0.33 -0.00 0.04 0.09 -0.04 0.01 -0.02 8 1 0.05 -0.20 0.35 0.01 0.34 0.26 0.16 -0.01 -0.02 9 1 -0.01 -0.05 0.01 0.00 0.30 -0.39 0.01 -0.01 0.02 10 1 -0.00 0.42 0.00 -0.00 -0.14 -0.00 -0.03 -0.01 -0.00 11 1 -0.01 -0.05 -0.01 0.00 0.30 0.39 0.01 -0.01 -0.02 12 1 0.05 -0.20 -0.35 0.01 0.34 -0.26 0.16 -0.01 0.02 13 1 0.01 0.13 -0.00 0.01 0.03 0.00 0.11 0.70 0.00 14 1 0.04 -0.04 -0.01 0.03 -0.06 -0.01 0.28 -0.33 -0.09 15 1 0.04 -0.04 0.01 0.03 -0.06 0.01 0.28 -0.33 0.09 19 20 21 A" A" A' Frequencies -- 1111.2558 1182.1623 1204.8293 Red. masses -- 1.4801 1.1332 1.1601 Frc consts -- 1.0769 0.9330 0.9922 IR Inten -- 5.4633 0.0546 0.3845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 6 0.00 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.02 -0.00 3 6 0.00 -0.10 -0.02 -0.00 0.01 -0.01 0.00 -0.05 0.03 4 6 0.00 0.05 -0.05 0.00 -0.05 -0.03 -0.00 0.05 0.02 5 6 0.00 -0.00 0.07 -0.00 0.00 0.07 -0.00 0.00 0.00 6 6 -0.00 -0.05 -0.05 -0.00 0.05 -0.03 -0.00 0.05 -0.02 7 6 -0.00 0.10 -0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 8 1 0.01 0.46 0.18 0.00 -0.14 -0.09 -0.00 -0.42 -0.24 9 1 -0.00 -0.23 0.05 0.00 0.42 -0.24 0.00 0.45 -0.25 10 1 -0.00 -0.00 0.51 -0.00 0.00 0.68 0.00 0.00 0.00 11 1 0.00 0.23 0.05 -0.00 -0.42 -0.24 0.00 0.45 0.25 12 1 -0.01 -0.46 0.18 -0.00 0.14 -0.09 -0.00 -0.42 0.24 13 1 0.00 0.00 0.10 -0.00 -0.00 0.01 0.00 0.02 -0.00 14 1 -0.03 -0.20 0.05 0.00 -0.02 0.00 -0.01 0.01 0.00 15 1 0.03 0.20 0.05 -0.00 0.02 0.00 -0.01 0.01 -0.00 22 23 24 A' A" A" Frequencies -- 1227.7780 1323.0148 1362.1225 Red. masses -- 3.0165 5.0718 1.3669 Frc consts -- 2.6791 5.2304 1.4942 IR Inten -- 1.3833 0.0402 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.00 -0.00 -0.08 -0.00 0.00 0.03 2 6 -0.00 0.36 -0.00 -0.00 0.00 0.34 -0.00 -0.00 -0.08 3 6 0.00 0.05 -0.00 -0.00 0.18 -0.13 -0.00 0.09 -0.03 4 6 0.00 -0.08 0.08 0.00 -0.20 -0.13 -0.00 -0.01 0.01 5 6 -0.00 0.03 0.00 0.00 0.00 0.21 -0.00 -0.00 0.09 6 6 0.00 -0.08 -0.08 -0.00 0.20 -0.13 0.00 0.01 0.01 7 6 0.00 0.05 0.00 0.00 -0.18 -0.13 0.00 -0.09 -0.03 8 1 -0.01 -0.40 -0.27 0.00 -0.04 -0.05 -0.00 0.48 0.30 9 1 -0.00 -0.28 0.02 -0.00 -0.38 0.20 -0.00 0.28 -0.14 10 1 -0.00 0.03 -0.00 -0.00 0.00 -0.27 0.00 -0.00 -0.32 11 1 -0.00 -0.28 -0.02 0.00 0.38 0.20 0.00 -0.28 -0.14 12 1 -0.01 -0.40 0.27 -0.00 0.04 -0.05 0.00 -0.48 0.30 13 1 -0.02 -0.20 -0.00 0.00 0.00 0.27 -0.00 0.00 -0.11 14 1 0.00 -0.26 0.05 -0.08 -0.21 0.07 0.05 0.05 -0.02 15 1 0.00 -0.26 -0.05 0.08 0.21 0.07 -0.05 -0.05 -0.02 25 26 27 A' A" A' Frequencies -- 1415.8374 1472.0228 1490.1296 Red. masses -- 1.2438 1.4949 1.0492 Frc consts -- 1.4690 1.9085 1.3726 IR Inten -- 0.9400 0.1581 6.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.00 0.00 0.00 -0.06 -0.05 -0.02 -0.00 2 6 0.00 0.02 -0.00 0.00 0.00 0.09 -0.02 0.01 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.05 -0.04 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.10 0.01 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.10 0.01 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.05 -0.04 0.00 0.00 0.00 8 1 -0.00 -0.02 -0.01 0.01 -0.04 -0.10 -0.00 -0.02 -0.01 9 1 0.00 -0.01 0.00 0.00 0.24 -0.19 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 -0.40 0.00 0.00 -0.00 11 1 0.00 -0.01 -0.00 -0.00 -0.24 -0.19 -0.00 -0.00 0.00 12 1 -0.00 -0.02 0.01 -0.01 0.04 -0.10 -0.00 -0.02 0.01 13 1 0.24 0.56 0.00 0.00 0.00 0.57 -0.13 -0.30 0.00 14 1 -0.21 0.48 -0.15 -0.31 0.17 0.05 0.46 0.26 -0.40 15 1 -0.21 0.48 0.15 0.31 -0.17 0.05 0.46 0.26 0.40 28 29 30 A" A' A" Frequencies -- 1504.4896 1532.8649 1622.3861 Red. masses -- 1.3460 2.2080 5.0847 Frc consts -- 1.7950 3.0567 7.8854 IR Inten -- 13.1405 13.2633 0.2445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 0.00 -0.00 0.02 2 6 -0.00 -0.00 -0.09 -0.00 0.14 0.00 -0.00 0.00 -0.29 3 6 0.00 0.05 0.02 0.00 -0.07 0.10 0.00 -0.09 0.18 4 6 0.00 -0.06 0.02 -0.00 -0.12 -0.11 -0.00 -0.07 -0.20 5 6 -0.00 0.00 -0.08 -0.00 0.11 -0.00 -0.00 -0.00 0.35 6 6 -0.00 0.06 0.02 -0.00 -0.12 0.11 0.00 0.07 -0.20 7 6 -0.00 -0.05 0.02 0.00 -0.07 -0.10 -0.00 0.09 0.18 8 1 0.00 0.10 0.12 -0.00 0.41 0.16 0.00 -0.29 -0.03 9 1 0.00 -0.12 0.13 -0.00 0.44 -0.20 0.00 -0.24 -0.04 10 1 0.00 0.00 0.34 -0.00 0.13 0.00 0.00 -0.00 -0.48 11 1 -0.00 0.12 0.13 -0.00 0.44 0.20 -0.00 0.24 -0.04 12 1 -0.00 -0.10 0.12 -0.00 0.41 -0.16 -0.00 0.29 -0.03 13 1 -0.00 -0.00 0.58 -0.01 -0.04 0.00 -0.00 -0.00 0.14 14 1 -0.33 0.31 0.03 0.01 -0.04 -0.00 -0.09 0.19 -0.01 15 1 0.33 -0.31 0.03 0.01 -0.04 0.00 0.09 -0.19 -0.01 31 32 33 A' A' A' Frequencies -- 1643.9399 3020.0271 3071.5788 Red. masses -- 5.4155 1.0409 1.0939 Frc consts -- 8.6231 5.5936 6.0809 IR Inten -- 8.8376 27.6044 17.9810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.03 0.05 0.00 -0.09 -0.02 0.00 2 6 0.00 -0.22 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.29 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.26 -0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.26 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.29 0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.32 -0.27 0.00 0.01 -0.01 -0.00 -0.01 0.01 9 1 0.00 0.24 -0.23 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.24 0.23 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 -0.32 0.27 0.00 0.01 0.01 -0.00 -0.01 -0.01 13 1 0.02 0.06 0.00 0.75 -0.25 0.00 0.55 -0.20 0.00 14 1 -0.03 0.02 0.02 -0.20 -0.15 -0.35 0.24 0.21 0.47 15 1 -0.03 0.02 -0.02 -0.20 -0.15 0.35 0.24 0.21 -0.47 34 35 36 A" A' A" Frequencies -- 3097.3395 3150.5223 3151.8876 Red. masses -- 1.1022 1.0861 1.0875 Frc consts -- 6.2303 6.3519 6.3656 IR Inten -- 15.5714 8.9074 5.9579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 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 0.00 0.00 0.00 0.00 0.02 0.04 -0.00 -0.03 -0.05 4 6 0.00 -0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.00 0.01 0.02 7 6 -0.00 -0.00 0.00 0.00 0.02 -0.04 0.00 0.03 -0.05 8 1 0.00 0.02 -0.02 -0.00 -0.27 0.48 -0.00 -0.32 0.56 9 1 0.00 0.00 0.00 0.00 -0.19 -0.34 0.00 -0.14 -0.25 10 1 0.00 -0.00 0.00 -0.00 0.27 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 -0.19 0.34 -0.00 0.14 -0.25 12 1 -0.00 -0.02 -0.02 -0.00 -0.27 -0.48 0.00 0.32 0.56 13 1 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.33 0.26 0.57 -0.01 -0.01 -0.01 0.01 0.01 0.02 15 1 -0.33 -0.26 0.57 -0.01 -0.01 0.01 -0.01 -0.01 0.02 37 38 39 A' A" A' Frequencies -- 3164.6512 3172.6493 3184.9123 Red. masses -- 1.0895 1.0933 1.0972 Frc consts -- 6.4291 6.4838 6.5577 IR Inten -- 6.1739 33.7919 13.5476 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 -0.00 -0.02 -0.03 -0.00 -0.01 -0.02 0.00 0.01 0.01 4 6 -0.00 0.02 -0.03 -0.00 0.03 -0.05 0.00 -0.02 0.04 5 6 0.00 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.00 6 6 -0.00 0.02 0.03 0.00 -0.03 -0.05 0.00 -0.02 -0.04 7 6 -0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 0.01 -0.01 8 1 0.00 0.20 -0.35 -0.00 -0.14 0.25 -0.00 -0.08 0.14 9 1 0.00 -0.18 -0.31 -0.00 0.32 0.56 -0.00 0.23 0.41 10 1 -0.00 0.65 -0.00 0.00 -0.00 -0.01 -0.00 0.71 -0.00 11 1 0.00 -0.18 0.31 0.00 -0.32 0.56 -0.00 0.23 -0.41 12 1 0.00 0.20 0.35 0.00 0.14 0.25 -0.00 -0.08 -0.14 13 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 15 1 0.00 0.01 -0.01 -0.00 -0.00 0.01 -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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Molecular mass: 92.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 323.898005 715.331693 1028.037075 X -0.007471 0.000000 0.999972 Y 0.999972 0.000000 0.007471 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26741 0.12108 0.08425 Rotational constants (GHZ): 5.57194 2.52294 1.75552 Zero-point vibrational energy 334104.6 (Joules/Mol) 79.85293 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.68 298.36 495.79 596.79 683.23 (Kelvin) 761.94 919.57 1020.32 1065.88 1149.54 1227.36 1307.22 1402.39 1427.09 1440.97 1468.88 1511.86 1531.74 1598.85 1700.87 1733.48 1766.50 1903.52 1959.79 2037.07 2117.91 2143.96 2164.62 2205.45 2334.25 2365.26 4345.15 4419.32 4456.38 4532.90 4534.86 4553.23 4564.73 4582.38 Zero-point correction= 0.127254 (Hartree/Particle) Thermal correction to Energy= 0.133504 Thermal correction to Enthalpy= 0.134449 Thermal correction to Gibbs Free Energy= 0.096293 Sum of electronic and zero-point Energies= -271.518798 Sum of electronic and thermal Energies= -271.512548 Sum of electronic and thermal Enthalpies= -271.511603 Sum of electronic and thermal Free Energies= -271.549759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.775 23.301 80.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 26.968 Vibrational 81.998 17.340 13.865 Vibration 1 0.593 1.985 6.099 Vibration 2 0.641 1.829 2.067 Vibration 3 0.723 1.586 1.191 Vibration 4 0.778 1.438 0.910 Vibration 5 0.832 1.306 0.724 Vibration 6 0.885 1.185 0.588 Q Log10(Q) Ln(Q) Total Bot 0.510858D-44 -44.291700 -101.985408 Total V=0 0.174143D+15 14.240905 32.790895 Vib (Bot) 0.842197D-57 -57.074586 -131.419092 Vib (Bot) 1 0.790651D+01 0.897985 2.067686 Vib (Bot) 2 0.958771D+00 -0.018285 -0.042103 Vib (Bot) 3 0.537288D+00 -0.269793 -0.621220 Vib (Bot) 4 0.424996D+00 -0.371615 -0.855675 Vib (Bot) 5 0.353743D+00 -0.451312 -1.039184 Vib (Bot) 6 0.302117D+00 -0.519825 -1.196941 Vib (V=0) 0.287090D+02 1.458018 3.357211 Vib (V=0) 1 0.842230D+01 0.925431 2.130883 Vib (V=0) 2 0.158131D+01 0.199018 0.458257 Vib (V=0) 3 0.123395D+01 0.091297 0.210218 Vib (V=0) 4 0.115622D+01 0.063040 0.145154 Vib (V=0) 5 0.111248D+01 0.046293 0.106594 Vib (V=0) 6 0.108419D+01 0.035104 0.080831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347199D+08 7.540579 17.362824 Rotational 0.174706D+06 5.242308 12.070860 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000023988 -0.000100047 2 6 0.000000000 0.000157238 0.000112264 3 6 0.000001393 -0.000047195 -0.000025388 4 6 -0.000013063 -0.000031001 0.000003848 5 6 0.000000000 0.000051621 -0.000023393 6 6 0.000013063 -0.000031001 0.000003848 7 6 -0.000001393 -0.000047195 -0.000025388 8 1 0.000007054 -0.000003487 0.000005507 9 1 -0.000000020 0.000004784 -0.000001535 10 1 -0.000000000 -0.000009095 -0.000002750 11 1 0.000000020 0.000004784 -0.000001535 12 1 -0.000007054 -0.000003487 0.000005507 13 1 -0.000000000 -0.000012838 0.000027013 14 1 -0.000002535 -0.000004571 0.000011025 15 1 0.000002535 -0.000004571 0.000011025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157238 RMS 0.000036722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050431 RMS 0.000013415 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 --- 0.00005 0.01587 0.01683 0.01710 0.02039 Eigenvalues --- 0.02312 0.02404 0.02577 0.02806 0.02885 Eigenvalues --- 0.05677 0.05867 0.10885 0.11443 0.11882 Eigenvalues --- 0.12070 0.12338 0.12799 0.14025 0.14526 Eigenvalues --- 0.18454 0.19515 0.19588 0.19965 0.28017 Eigenvalues --- 0.30785 0.32726 0.33426 0.34241 0.34992 Eigenvalues --- 0.35346 0.35427 0.35451 0.35704 0.40736 Eigenvalues --- 0.41106 0.45798 0.45982 0.50372 Angle between quadratic step and forces= 45.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026391 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.02D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85013 0.00005 0.00000 0.00025 0.00025 2.85038 R2 2.06873 -0.00002 0.00000 -0.00007 -0.00007 2.06866 R3 2.06295 -0.00000 0.00000 -0.00003 -0.00003 2.06292 R4 2.06295 -0.00000 0.00000 -0.00003 -0.00003 2.06292 R5 2.63911 -0.00002 0.00000 -0.00007 -0.00007 2.63905 R6 2.63911 -0.00002 0.00000 -0.00007 -0.00007 2.63905 R7 2.62868 -0.00001 0.00000 -0.00001 -0.00001 2.62867 R8 2.05032 -0.00001 0.00000 -0.00003 -0.00003 2.05029 R9 2.62868 -0.00001 0.00000 -0.00003 -0.00003 2.62865 R10 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R11 2.62868 -0.00001 0.00000 -0.00003 -0.00003 2.62865 R12 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R13 2.62868 -0.00001 0.00000 -0.00001 -0.00001 2.62867 R14 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R15 2.05032 -0.00001 0.00000 -0.00003 -0.00003 2.05029 A1 1.93800 -0.00002 0.00000 -0.00012 -0.00012 1.93789 A2 1.94466 -0.00001 0.00000 -0.00013 -0.00013 1.94454 A3 1.94466 -0.00001 0.00000 -0.00013 -0.00013 1.94454 A4 1.87349 0.00002 0.00000 0.00016 0.00016 1.87365 A5 1.87349 0.00002 0.00000 0.00016 0.00016 1.87365 A6 1.88628 0.00001 0.00000 0.00008 0.00008 1.88636 A7 2.11044 -0.00001 0.00000 -0.00005 -0.00005 2.11039 A8 2.11044 -0.00001 0.00000 -0.00005 -0.00005 2.11039 A9 2.06212 0.00002 0.00000 0.00013 0.00013 2.06225 A10 2.11267 -0.00001 0.00000 -0.00007 -0.00007 2.11260 A11 2.08388 0.00001 0.00000 0.00005 0.00005 2.08392 A12 2.08663 0.00000 0.00000 0.00003 0.00003 2.08666 A13 2.09748 -0.00000 0.00000 -0.00002 -0.00002 2.09746 A14 2.09021 0.00000 0.00000 0.00001 0.00001 2.09021 A15 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A16 2.08393 0.00001 0.00000 0.00005 0.00005 2.08398 A17 2.09962 -0.00000 0.00000 -0.00002 -0.00002 2.09960 A18 2.09962 -0.00000 0.00000 -0.00002 -0.00002 2.09960 A19 2.09748 -0.00000 0.00000 -0.00002 -0.00002 2.09746 A20 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A21 2.09021 0.00000 0.00000 0.00001 0.00001 2.09021 A22 2.11267 -0.00001 0.00000 -0.00007 -0.00007 2.11260 A23 2.08388 0.00001 0.00000 0.00005 0.00005 2.08392 A24 2.08663 0.00000 0.00000 0.00003 0.00003 2.08666 D1 -1.56013 -0.00002 0.00000 -0.00083 -0.00083 -1.56095 D2 1.56013 0.00002 0.00000 0.00083 0.00083 1.56095 D3 0.52735 -0.00002 0.00000 -0.00079 -0.00079 0.52656 D4 -2.63559 0.00002 0.00000 0.00086 0.00086 -2.63472 D5 2.63559 -0.00002 0.00000 -0.00086 -0.00086 2.63472 D6 -0.52735 0.00002 0.00000 0.00079 0.00079 -0.52656 D7 3.11624 0.00001 0.00000 0.00074 0.00074 3.11698 D8 -0.02800 0.00001 0.00000 0.00085 0.00085 -0.02715 D9 -0.00459 -0.00002 0.00000 -0.00087 -0.00087 -0.00546 D10 3.13436 -0.00002 0.00000 -0.00076 -0.00076 3.13360 D11 -3.11624 -0.00001 0.00000 -0.00074 -0.00074 -3.11698 D12 0.02800 -0.00001 0.00000 -0.00085 -0.00085 0.02715 D13 0.00459 0.00002 0.00000 0.00087 0.00087 0.00546 D14 -3.13436 0.00002 0.00000 0.00076 0.00076 -3.13360 D15 0.00175 0.00000 0.00000 0.00016 0.00016 0.00190 D16 3.13907 0.00001 0.00000 0.00032 0.00032 3.13939 D17 -3.13720 -0.00000 0.00000 0.00005 0.00005 -3.13715 D18 0.00013 0.00000 0.00000 0.00021 0.00021 0.00034 D19 0.00121 0.00002 0.00000 0.00057 0.00057 0.00178 D20 3.13855 -0.00000 0.00000 -0.00007 -0.00007 3.13847 D21 -3.13610 0.00001 0.00000 0.00041 0.00041 -3.13569 D22 0.00124 -0.00001 0.00000 -0.00024 -0.00024 0.00100 D23 -0.00121 -0.00002 0.00000 -0.00057 -0.00057 -0.00178 D24 3.13610 -0.00001 0.00000 -0.00041 -0.00041 3.13569 D25 -3.13855 0.00000 0.00000 0.00007 0.00007 -3.13847 D26 -0.00124 0.00001 0.00000 0.00024 0.00024 -0.00100 D27 -0.00175 -0.00000 0.00000 -0.00016 -0.00016 -0.00190 D28 3.13720 0.00000 0.00000 -0.00005 -0.00005 3.13715 D29 -3.13907 -0.00001 0.00000 -0.00032 -0.00032 -3.13939 D30 -0.00013 -0.00000 0.00000 -0.00021 -0.00021 -0.00034 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.283337D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,4) 1.391 -DE/DX = 0.0 ! ! R8 R(3,12) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.391 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.391 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.391 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0839 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.0394 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.4211 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.4211 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.3431 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.3431 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.0757 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9191 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9191 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1509 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0473 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3973 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5552 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1766 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.76 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0629 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4006 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2995 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2995 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1766 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0629 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.76 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0473 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3973 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5552 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -89.3886 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 89.3886 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 30.2147 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -151.0081 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 151.0081 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -30.2147 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.5472 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -1.6042 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.263 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.5856 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.5472 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.6042 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.263 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5856 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1001 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.8555 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.7482 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0072 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0694 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8255 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.6852 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0709 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0694 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.6852 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8255 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0709 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.1001 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.7482 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8555 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -0.0072 -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 0.154678D+00 0.393152D+00 0.131141D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.121200D-01 0.308061D-01 0.102758D+00 z -0.154202D+00 -0.391943D+00 -0.130738D+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 0.807501D+02 0.119659D+02 0.133139D+02 aniso 0.444968D+02 0.659374D+01 0.733653D+01 xx 0.884162D+02 0.131019D+02 0.145779D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.521000D+02 0.772043D+01 0.859014D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy -0.162937D+00 -0.241447D-01 -0.268647D-01 zz 0.101734D+03 0.150754D+02 0.167737D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.01074235 -0.07843588 6 -0.00000000 -0.20026330 -2.92225876 6 2.26395132 -0.31454006 -4.27369928 6 2.26959696 -0.54632728 -6.89213091 6 -0.00000000 -0.66465330 -8.21307032 6 -2.26959696 -0.54632728 -6.89213091 6 -2.26395132 -0.31454006 -4.27369928 1 -4.04528604 -0.21613171 -3.26326873 1 -4.04989416 -0.62699415 -7.90183182 1 -0.00000000 -0.83983534 -10.25306177 1 4.04989416 -0.62699415 -7.90183182 1 4.04528604 -0.21613171 -3.26326873 1 0.00000000 -1.88790214 0.79100759 1 1.66976095 0.98594120 0.61024238 1 -1.66976095 0.98594120 0.61024238 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.154678D+00 0.393152D+00 0.131141D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.154678D+00 0.393152D+00 0.131141D+01 Dipole polarizability, Alpha (dipole orientation). 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IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 11 minutes 20.5 seconds. Elapsed time: 0 days 0 hours 11 minutes 22.6 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 2 16:49:40 2024.