Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262194/Gau-127592.inp" -scrdir="/scratch/webmo-1704971/262194/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 127593. 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 22-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C9H10O cinnamyl alcohol ----------------------- 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 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 3 D13 0 O 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.309 B3 1.54 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.5 B17 1.05 B18 1.09 B19 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 180. D15 180. D16 -60. D17 60. 4 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(1,17) 1.5 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.309 estimate D2E/DX2 ! ! R6 R(2,16) 1.09 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,15) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,9) 1.4245 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,14) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,13) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,12) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.4245 estimate D2E/DX2 ! ! R18 R(8,11) 1.09 estimate D2E/DX2 ! ! R19 R(9,10) 1.09 estimate D2E/DX2 ! ! R20 R(17,18) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,16) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,16) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,15) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,15) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,13) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A27 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A29 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A30 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A31 A(1,17,18) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,16) 120.0 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(20,1,2,16) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,17,18) 180.0 estimate D2E/DX2 ! ! D8 D(19,1,17,18) 60.0 estimate D2E/DX2 ! ! D9 D(20,1,17,18) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D12 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D13 D(16,2,3,15) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D16 D(15,3,4,5) 0.0 estimate D2E/DX2 ! ! D17 D(15,3,4,9) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D21 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D25 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D29 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D32 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D36 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D37 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D39 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D40 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D41 D(11,8,9,10) 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= 102 maximum allowed number of steps= 120. 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 1.133627 0.000000 2.194500 4 6 0 1.133627 0.000000 3.734500 5 6 0 2.367280 0.000000 4.446750 6 6 0 2.367280 0.000000 5.871250 7 6 0 1.133627 0.000000 6.583500 8 6 0 -0.100026 0.000000 5.871250 9 6 0 -0.100026 0.000000 4.446750 10 1 0 -1.043994 0.000000 3.901750 11 1 0 -1.043994 0.000000 6.416250 12 1 0 1.133627 0.000000 7.673500 13 1 0 3.311248 0.000000 6.416250 14 1 0 3.311248 0.000000 3.901750 15 1 0 2.077595 0.000000 1.649500 16 1 0 -0.943968 0.000000 2.085000 17 8 0 -1.414214 0.000000 -0.500000 18 1 0 -1.414214 0.000000 -1.550000 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 C 3.902768 2.470008 1.540000 0.000000 5 C 5.037619 3.748761 2.567982 1.424500 0.000000 6 C 6.330529 4.935964 3.878194 2.467306 1.424500 7 C 6.680388 5.169333 4.389000 2.849000 2.467306 8 C 5.872102 4.332405 3.878194 2.467306 2.849000 9 C 4.447875 2.908471 2.567982 1.424500 2.467306 10 H 4.039007 2.582206 2.767081 2.184034 3.454536 11 H 6.500630 4.986756 4.750285 3.454536 3.939000 12 H 7.756785 6.237382 5.479000 3.939000 3.454536 13 H 7.220293 5.894250 4.750285 3.454536 2.184034 14 H 5.117423 4.067214 2.767081 2.184034 1.090000 15 H 2.652782 2.080479 1.090000 2.288733 2.812210 16 H 2.288733 1.090000 2.080479 2.652782 4.067214 17 O 1.500000 2.482257 3.708345 4.941911 6.226559 18 H 2.098214 3.398250 4.529103 5.866637 7.089479 19 H 1.090000 2.163046 2.778259 4.238921 5.231084 20 H 1.090000 2.163046 2.778259 4.238921 5.231084 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 H 3.939000 3.454536 2.184034 1.090000 0.000000 11 H 3.454536 2.184034 1.090000 2.184034 2.514500 12 H 2.184034 1.090000 2.184034 3.454536 4.355242 13 H 1.090000 2.184034 3.454536 3.939000 5.029000 14 H 2.184034 3.454536 3.939000 3.454536 4.355242 15 H 4.231677 5.023488 4.750285 3.544946 3.849279 16 H 5.029916 4.955089 3.879166 2.508007 1.819502 17 O 7.408949 7.527780 6.505376 5.118342 4.417292 18 H 8.329145 8.523222 7.536713 6.139063 5.464306 19 H 6.564859 7.030982 6.327631 4.930090 4.627075 20 H 6.564859 7.030982 6.327631 4.930090 4.627075 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 15 H 5.697914 6.097512 4.923800 2.567982 0.000000 16 H 4.332405 5.962192 6.071786 4.626818 3.052786 17 O 6.926152 8.561401 8.376425 6.457971 4.100375 18 H 7.974848 9.568931 9.262350 7.214677 4.735982 19 H 7.012962 8.109680 7.387852 5.177697 2.699800 20 H 7.012962 8.109680 7.387852 5.177697 2.699800 16 17 18 19 20 16 H 0.000000 17 O 2.627424 0.000000 18 H 3.665291 1.050000 0.000000 19 H 2.985227 2.127933 2.432612 0.000000 20 H 2.985227 2.127933 2.432612 1.779963 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 -0.593248 3.248588 0.000000 2 6 0 -0.593248 1.708588 0.000000 3 6 0 0.540379 1.054088 -0.000000 4 6 0 0.540379 -0.485912 -0.000000 5 6 0 1.774033 -1.198162 -0.000000 6 6 0 1.774033 -2.622662 -0.000000 7 6 0 0.540379 -3.334912 0.000000 8 6 0 -0.693274 -2.622662 0.000000 9 6 0 -0.693274 -1.198162 0.000000 10 1 0 -1.637242 -0.653162 0.000000 11 1 0 -1.637242 -3.167662 0.000000 12 1 0 0.540379 -4.424912 0.000000 13 1 0 2.718000 -3.167662 -0.000000 14 1 0 2.718000 -0.653162 -0.000000 15 1 0 1.484347 1.599088 -0.000000 16 1 0 -1.537216 1.163588 0.000000 17 8 0 -2.007461 3.748588 0.000000 18 1 0 -2.007461 4.798588 0.000000 19 1 0 -0.079417 3.611921 0.889981 20 1 0 -0.079417 3.611921 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1875774 0.5541110 0.4908756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 94 symmetry adapted cartesian basis functions of A" symmetry. There are 236 symmetry adapted basis functions of A' symmetry. There are 94 symmetry adapted basis functions of A" symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 453.7280385784 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 330 RedAO= T EigKep= 1.69D-06 NBF= 236 94 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 236 94 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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") (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") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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) = -424.281914292 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0061 ********************************************************************** 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') (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") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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 -- -19.13626 -10.23380 -10.19913 -10.18674 -10.18620 Alpha occ. eigenvalues -- -10.18491 -10.18421 -10.18395 -10.18147 -10.17866 Alpha occ. eigenvalues -- -0.99346 -0.85251 -0.80530 -0.74549 -0.74233 Alpha occ. eigenvalues -- -0.67474 -0.61627 -0.59764 -0.55886 -0.52173 Alpha occ. eigenvalues -- -0.49568 -0.47257 -0.45866 -0.45055 -0.44172 Alpha occ. eigenvalues -- -0.42383 -0.41283 -0.38276 -0.37131 -0.35338 Alpha occ. eigenvalues -- -0.35006 -0.33868 -0.30754 -0.28396 -0.25632 Alpha occ. eigenvalues -- -0.22972 Alpha virt. eigenvalues -- -0.04483 -0.02325 -0.01169 0.00537 0.01161 Alpha virt. eigenvalues -- 0.02147 0.02526 0.03237 0.04535 0.04843 Alpha virt. eigenvalues -- 0.05335 0.06242 0.06288 0.07258 0.08190 Alpha virt. eigenvalues -- 0.08810 0.09486 0.09796 0.11200 0.11915 Alpha virt. eigenvalues -- 0.12117 0.13590 0.14199 0.14256 0.14727 Alpha virt. eigenvalues -- 0.15023 0.15530 0.16245 0.16343 0.16623 Alpha virt. eigenvalues -- 0.17163 0.17682 0.18401 0.18689 0.19603 Alpha virt. eigenvalues -- 0.19709 0.20182 0.20813 0.20992 0.21241 Alpha virt. eigenvalues -- 0.22136 0.22715 0.22863 0.23401 0.24122 Alpha virt. eigenvalues -- 0.24818 0.25452 0.26548 0.27017 0.27792 Alpha virt. eigenvalues -- 0.28068 0.29807 0.30006 0.30615 0.31346 Alpha virt. eigenvalues -- 0.32709 0.33377 0.35020 0.36547 0.38301 Alpha virt. eigenvalues -- 0.41706 0.41921 0.43761 0.44232 0.46972 Alpha virt. eigenvalues -- 0.48770 0.49150 0.50182 0.50377 0.51450 Alpha virt. eigenvalues -- 0.51728 0.51850 0.52511 0.53125 0.53727 Alpha virt. eigenvalues -- 0.54239 0.55646 0.56127 0.57988 0.59214 Alpha virt. eigenvalues -- 0.59645 0.60646 0.61273 0.62346 0.63491 Alpha virt. eigenvalues -- 0.63838 0.63961 0.65105 0.65134 0.66441 Alpha virt. eigenvalues -- 0.67155 0.69021 0.69319 0.70064 0.70108 Alpha virt. eigenvalues -- 0.73150 0.74485 0.75298 0.75978 0.76520 Alpha virt. eigenvalues -- 0.77840 0.78565 0.79163 0.79955 0.81646 Alpha virt. eigenvalues -- 0.82061 0.82700 0.82825 0.84821 0.85155 Alpha virt. eigenvalues -- 0.86118 0.87622 0.91895 0.93986 0.96408 Alpha virt. eigenvalues -- 0.99535 0.99748 1.02379 1.03487 1.03869 Alpha virt. eigenvalues -- 1.04715 1.08337 1.08645 1.10825 1.11774 Alpha virt. eigenvalues -- 1.12843 1.16657 1.17301 1.17468 1.19342 Alpha virt. eigenvalues -- 1.20220 1.21771 1.23673 1.24457 1.25906 Alpha virt. eigenvalues -- 1.28023 1.29428 1.30191 1.31640 1.31886 Alpha virt. eigenvalues -- 1.32532 1.34295 1.35586 1.36820 1.41518 Alpha virt. eigenvalues -- 1.43405 1.47465 1.49848 1.51182 1.52660 Alpha virt. eigenvalues -- 1.53180 1.53882 1.55106 1.56744 1.57185 Alpha virt. eigenvalues -- 1.58196 1.61132 1.64961 1.66352 1.70046 Alpha virt. eigenvalues -- 1.71075 1.72811 1.73159 1.76119 1.81528 Alpha virt. eigenvalues -- 1.83162 1.87639 1.92288 1.95574 1.95685 Alpha virt. eigenvalues -- 1.98525 2.02854 2.06664 2.08015 2.13892 Alpha virt. eigenvalues -- 2.16691 2.17637 2.22429 2.25690 2.25800 Alpha virt. eigenvalues -- 2.29893 2.31058 2.34641 2.35968 2.44073 Alpha virt. eigenvalues -- 2.45956 2.54672 2.57441 2.60190 2.62257 Alpha virt. eigenvalues -- 2.62355 2.62728 2.65995 2.66637 2.71113 Alpha virt. eigenvalues -- 2.73846 2.74962 2.75619 2.76968 2.77408 Alpha virt. eigenvalues -- 2.78976 2.81552 2.82036 2.82603 2.82992 Alpha virt. eigenvalues -- 2.88267 2.89970 2.92534 2.96359 2.97018 Alpha virt. eigenvalues -- 3.03025 3.05819 3.07232 3.07837 3.09410 Alpha virt. eigenvalues -- 3.13776 3.14428 3.17903 3.22064 3.23329 Alpha virt. eigenvalues -- 3.23925 3.28010 3.28266 3.31365 3.32177 Alpha virt. eigenvalues -- 3.32214 3.34187 3.34854 3.39102 3.40772 Alpha virt. eigenvalues -- 3.41548 3.44951 3.46253 3.48296 3.48409 Alpha virt. eigenvalues -- 3.50522 3.52998 3.53525 3.55014 3.55876 Alpha virt. eigenvalues -- 3.56759 3.56915 3.58718 3.60364 3.64128 Alpha virt. eigenvalues -- 3.64787 3.68758 3.68781 3.71341 3.72065 Alpha virt. eigenvalues -- 3.72939 3.73672 3.74434 3.75776 3.76803 Alpha virt. eigenvalues -- 3.83484 3.85882 3.89284 3.91056 3.93224 Alpha virt. eigenvalues -- 3.94773 3.95719 3.98949 4.03284 4.11780 Alpha virt. eigenvalues -- 4.16473 4.19844 4.22700 4.36313 4.47968 Alpha virt. eigenvalues -- 4.50037 4.57266 4.75105 4.75659 5.00486 Alpha virt. eigenvalues -- 5.04442 5.17484 5.29325 5.60246 6.85675 Alpha virt. eigenvalues -- 6.98461 6.98648 7.12874 7.34794 23.66265 Alpha virt. eigenvalues -- 23.76279 23.90295 23.92456 23.95288 24.00985 Alpha virt. eigenvalues -- 24.05727 24.08447 24.31158 49.91343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.104861 -0.420107 -0.032140 -0.183905 -0.183569 0.020382 2 C -0.420107 6.408138 -0.312803 0.245732 -0.853470 0.074382 3 C -0.032140 -0.312803 7.049814 -1.428648 1.657664 -0.429715 4 C -0.183905 0.245732 -1.428648 6.961727 -1.745515 0.647997 5 C -0.183569 -0.853470 1.657664 -1.745515 8.489589 -0.634639 6 C 0.020382 0.074382 -0.429715 0.647997 -0.634639 5.638902 7 C -0.008455 -0.066026 0.094622 -0.389384 0.358703 0.322575 8 C 0.004064 0.073993 0.161019 -0.069103 -0.352431 0.211931 9 C 0.089763 0.433569 -0.736200 0.942685 -0.955544 0.040323 10 H -0.004100 -0.008643 -0.010432 -0.026352 0.029363 -0.006888 11 H 0.000163 0.003857 -0.007179 0.027466 -0.013102 0.023327 12 H 0.000022 0.000310 0.000659 -0.000417 0.023914 -0.065739 13 H -0.000013 -0.000359 0.005153 0.010111 -0.026059 0.391459 14 H 0.000782 0.002008 0.008296 -0.092962 0.433827 -0.044488 15 H -0.011964 -0.077693 0.423965 -0.049514 0.030635 0.010303 16 H 0.000050 0.366941 -0.021168 -0.021164 0.006887 0.002560 17 O -0.152971 0.347555 -0.054635 0.031939 0.000055 -0.000178 18 H 0.184836 -0.165827 0.006317 -0.006571 -0.000871 0.000057 19 H 0.418829 -0.046095 -0.014279 0.004703 0.000468 0.000352 20 H 0.418829 -0.046095 -0.014279 0.004703 0.000468 0.000352 7 8 9 10 11 12 1 C -0.008455 0.004064 0.089763 -0.004100 0.000163 0.000022 2 C -0.066026 0.073993 0.433569 -0.008643 0.003857 0.000310 3 C 0.094622 0.161019 -0.736200 -0.010432 -0.007179 0.000659 4 C -0.389384 -0.069103 0.942685 -0.026352 0.027466 -0.000417 5 C 0.358703 -0.352431 -0.955544 0.029363 -0.013102 0.023914 6 C 0.322575 0.211931 0.040323 -0.006888 0.023327 -0.065739 7 C 5.040621 0.300387 0.072147 0.018007 -0.062796 0.421444 8 C 0.300387 6.613597 -0.738278 -0.114492 0.382526 -0.066814 9 C 0.072147 -0.738278 6.774935 0.437184 -0.020286 0.020741 10 H 0.018007 -0.114492 0.437184 0.602698 -0.004475 -0.000376 11 H -0.062796 0.382526 -0.020286 -0.004475 0.583719 -0.004768 12 H 0.421444 -0.066814 0.020741 -0.000376 -0.004768 0.586251 13 H -0.056359 0.017124 -0.008101 0.000097 -0.000367 -0.004829 14 H 0.022677 -0.005307 0.001425 -0.000413 0.000086 -0.000367 15 H 0.000596 -0.003755 -0.010602 -0.000018 0.000019 -0.000001 16 H -0.001481 -0.003513 -0.017563 0.007456 0.000011 -0.000002 17 O -0.000018 -0.000859 -0.003324 -0.000235 0.000001 0.000000 18 H -0.000021 0.000128 0.000393 0.000007 -0.000000 0.000000 19 H -0.000041 -0.000373 -0.000142 0.000004 0.000000 -0.000000 20 H -0.000041 -0.000373 -0.000142 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000013 0.000782 -0.011964 0.000050 -0.152971 0.184836 2 C -0.000359 0.002008 -0.077693 0.366941 0.347555 -0.165827 3 C 0.005153 0.008296 0.423965 -0.021168 -0.054635 0.006317 4 C 0.010111 -0.092962 -0.049514 -0.021164 0.031939 -0.006571 5 C -0.026059 0.433827 0.030635 0.006887 0.000055 -0.000871 6 C 0.391459 -0.044488 0.010303 0.002560 -0.000178 0.000057 7 C -0.056359 0.022677 0.000596 -0.001481 -0.000018 -0.000021 8 C 0.017124 -0.005307 -0.003755 -0.003513 -0.000859 0.000128 9 C -0.008101 0.001425 -0.010602 -0.017563 -0.003324 0.000393 10 H 0.000097 -0.000413 -0.000018 0.007456 -0.000235 0.000007 11 H -0.000367 0.000086 0.000019 0.000011 0.000001 -0.000000 12 H -0.004829 -0.000367 -0.000001 -0.000002 0.000000 0.000000 13 H 0.586636 -0.005091 -0.000012 0.000001 0.000000 -0.000000 14 H -0.005091 0.583057 0.005187 0.000078 0.000003 0.000000 15 H -0.000012 0.005187 0.589375 0.007769 0.000129 -0.000115 16 H 0.000001 0.000078 0.007769 0.569181 0.010718 -0.001277 17 O 0.000000 0.000003 0.000129 0.010718 8.151028 0.189120 18 H -0.000000 0.000000 -0.000115 -0.001277 0.189120 0.550414 19 H 0.000000 -0.000002 0.002439 0.002989 -0.038732 -0.006297 20 H 0.000000 -0.000002 0.002439 0.002989 -0.038732 -0.006297 19 20 1 C 0.418829 0.418829 2 C -0.046095 -0.046095 3 C -0.014279 -0.014279 4 C 0.004703 0.004703 5 C 0.000468 0.000468 6 C 0.000352 0.000352 7 C -0.000041 -0.000041 8 C -0.000373 -0.000373 9 C -0.000142 -0.000142 10 H 0.000004 0.000004 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H -0.000002 -0.000002 15 H 0.002439 0.002439 16 H 0.002989 0.002989 17 O -0.038732 -0.038732 18 H -0.006297 -0.006297 19 H 0.608500 -0.059245 20 H -0.059245 0.608500 Mulliken charges: 1 1 C -0.245359 2 C 0.040632 3 C -0.346030 4 C 1.136469 5 C -0.266375 6 C -0.203254 7 C -0.067159 8 C -0.409474 9 C -0.322982 10 H 0.081604 11 H 0.091797 12 H 0.089973 13 H 0.090609 14 H 0.091207 15 H 0.080819 16 H 0.088537 17 O -0.440864 18 H 0.256005 19 H 0.126921 20 H 0.126921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008484 2 C 0.129169 3 C -0.265211 4 C 1.136469 5 C -0.175167 6 C -0.112645 7 C 0.022814 8 C -0.317676 9 C -0.241378 17 O -0.184858 Electronic spatial extent (au): = 2187.7107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3888 Y= 1.1883 Z= 0.0000 Tot= 1.8278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4280 YY= -44.7937 ZZ= -65.7429 XY= 3.2997 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7731 YY= 11.8612 ZZ= -9.0881 XY= 3.2997 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1168 YYY= 77.4547 ZZZ= -0.0000 XYY= -5.3560 XXY= -10.3744 XXZ= -0.0000 XZZ= -3.8804 YZZ= 13.5765 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.4713 YYYY= -1680.8761 ZZZZ= -84.8036 XXXY= 313.9152 XXXZ= 0.0000 YYYX= 185.9609 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -459.1094 XXZZ= -127.5554 YYZZ= -421.4099 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 109.2551 N-N= 4.537280385784D+02 E-N=-1.894227546065D+03 KE= 4.217132740346D+02 Symmetry A' KE= 4.065011943712D+02 Symmetry A" KE= 1.521207966340D+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 -0.034067012 -0.000000000 0.004839509 2 6 -0.017225431 0.000000000 -0.038096058 3 6 0.009483067 -0.000000000 0.049263949 4 6 0.007620084 -0.000000000 -0.013956996 5 6 -0.020553467 0.000000000 0.016700088 6 6 -0.021447950 -0.000000000 -0.011485372 7 6 0.002324380 -0.000000000 -0.022000957 8 6 0.020222655 -0.000000000 -0.016284952 9 6 0.019488646 -0.000000000 0.022865845 10 1 0.004877930 -0.000000000 0.006944775 11 1 0.004090579 -0.000000000 -0.002581583 12 1 0.000047697 -0.000000000 -0.004872878 13 1 -0.004155147 -0.000000000 -0.002383714 14 1 -0.004185238 0.000000000 0.001870193 15 1 0.000653836 -0.000000000 0.006709984 16 1 0.001487506 -0.000000000 -0.012186670 17 8 0.026357495 -0.000000000 -0.046591875 18 1 0.004894620 0.000000000 0.065165553 19 1 0.000042876 0.001462236 -0.001959421 20 1 0.000042876 -0.001462236 -0.001959421 ------------------------------------------------------------------- Cartesian Forces: Max 0.065165553 RMS 0.016617536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065165580 RMS 0.012801627 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.01295 0.01459 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03293 Eigenvalues --- 0.06077 0.07169 0.11088 0.13787 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22107 0.23483 0.25000 0.28519 Eigenvalues --- 0.28519 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.64754 RFO step: Lambda=-3.92605167D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.11432647 RMS(Int)= 0.00319410 Iteration 2 RMS(Cart)= 0.00593937 RMS(Int)= 0.00004305 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00004270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004270 ClnCor: largest displacement from symmetrization is 3.05D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01949 0.00000 -0.05424 -0.05424 2.85593 R2 2.83459 -0.03566 0.00000 -0.08867 -0.08867 2.74592 R3 2.05980 0.00187 0.00000 0.00435 0.00435 2.06415 R4 2.05980 0.00187 0.00000 0.00435 0.00435 2.06415 R5 2.47365 0.03139 0.00000 0.04126 0.04126 2.51491 R6 2.05980 -0.00738 0.00000 -0.01720 -0.01720 2.04260 R7 2.91018 -0.02519 0.00000 -0.07008 -0.07008 2.84010 R8 2.05980 -0.00279 0.00000 -0.00650 -0.00650 2.05330 R9 2.69191 -0.02437 0.00000 -0.04783 -0.04782 2.64409 R10 2.69191 -0.02055 0.00000 -0.04022 -0.04023 2.65169 R11 2.69191 -0.02862 0.00000 -0.05658 -0.05657 2.63534 R12 2.05980 -0.00456 0.00000 -0.01063 -0.01063 2.04918 R13 2.69191 -0.03162 0.00000 -0.06282 -0.06282 2.62910 R14 2.05980 -0.00479 0.00000 -0.01116 -0.01116 2.04864 R15 2.69191 -0.02826 0.00000 -0.05611 -0.05611 2.63581 R16 2.05980 -0.00487 0.00000 -0.01136 -0.01136 2.04845 R17 2.69191 -0.03099 0.00000 -0.06113 -0.06114 2.63077 R18 2.05980 -0.00483 0.00000 -0.01126 -0.01126 2.04854 R19 2.05980 -0.00770 0.00000 -0.01794 -0.01794 2.04186 R20 1.98421 -0.06517 0.00000 -0.13431 -0.13431 1.84990 A1 1.91063 -0.00880 0.00000 -0.03216 -0.03213 1.87850 A2 1.91063 0.00345 0.00000 0.01475 0.01461 1.92524 A3 1.91063 0.00345 0.00000 0.01475 0.01461 1.92524 A4 1.91063 0.00141 0.00000 0.00023 0.00030 1.91094 A5 1.91063 0.00141 0.00000 0.00023 0.00030 1.91094 A6 1.91063 -0.00092 0.00000 0.00220 0.00200 1.91264 A7 2.09440 0.00799 0.00000 0.02782 0.02782 2.12221 A8 2.09440 -0.01410 0.00000 -0.05969 -0.05969 2.03471 A9 2.09440 0.00611 0.00000 0.03187 0.03187 2.12626 A10 2.09440 0.03170 0.00000 0.11040 0.11040 2.20480 A11 2.09440 -0.00953 0.00000 -0.02656 -0.02656 2.06783 A12 2.09440 -0.02217 0.00000 -0.08384 -0.08384 2.01055 A13 2.09440 -0.01038 0.00000 -0.03270 -0.03270 2.06170 A14 2.09440 0.01926 0.00000 0.05979 0.05979 2.15419 A15 2.09440 -0.00888 0.00000 -0.02709 -0.02710 2.06730 A16 2.09440 0.00510 0.00000 0.01767 0.01768 2.11208 A17 2.09440 -0.00304 0.00000 -0.01104 -0.01105 2.08335 A18 2.09440 -0.00206 0.00000 -0.00663 -0.00663 2.08776 A19 2.09440 0.00048 0.00000 0.00035 0.00037 2.09477 A20 2.09440 -0.00023 0.00000 -0.00012 -0.00012 2.09427 A21 2.09440 -0.00025 0.00000 -0.00024 -0.00025 2.09415 A22 2.09440 -0.00174 0.00000 -0.00783 -0.00783 2.08657 A23 2.09440 0.00082 0.00000 0.00369 0.00369 2.09808 A24 2.09440 0.00092 0.00000 0.00414 0.00414 2.09853 A25 2.09440 0.00251 0.00000 0.00777 0.00776 2.10215 A26 2.09440 -0.00106 0.00000 -0.00300 -0.00299 2.09140 A27 2.09440 -0.00145 0.00000 -0.00478 -0.00477 2.08963 A28 2.09440 0.00254 0.00000 0.00913 0.00911 2.10351 A29 2.09440 0.00241 0.00000 0.01212 0.01213 2.10652 A30 2.09440 -0.00495 0.00000 -0.02125 -0.02124 2.07316 A31 1.91063 -0.00971 0.00000 -0.04400 -0.04400 1.86663 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 -0.00155 0.00000 -0.01038 -0.01051 -1.05770 D4 2.09440 -0.00155 0.00000 -0.01038 -0.01051 2.08389 D5 1.04720 0.00155 0.00000 0.01038 0.01051 1.05770 D6 -2.09440 0.00155 0.00000 0.01038 0.01051 -2.08389 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00030 0.00000 0.00149 0.00141 1.04861 D9 -1.04720 -0.00030 0.00000 -0.00149 -0.00141 -1.04861 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.065166 0.000450 NO RMS Force 0.012802 0.000300 NO Maximum Displacement 0.371193 0.001800 NO RMS Displacement 0.113309 0.001200 NO Predicted change in Energy=-2.122085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048010 -0.000000 -0.025696 2 6 0 -0.062473 0.000000 1.481555 3 6 0 1.017105 -0.000000 2.259776 4 6 0 1.031254 -0.000000 3.762625 5 6 0 2.271370 -0.000000 4.410586 6 6 0 2.354707 -0.000000 5.802657 7 6 0 1.193848 0.000000 6.569475 8 6 0 -0.048922 0.000000 5.936219 9 6 0 -0.132537 0.000000 4.546589 10 1 0 -1.109085 0.000000 4.084148 11 1 0 -0.956316 0.000000 6.529327 12 1 0 1.255033 0.000000 7.651737 13 1 0 3.324332 -0.000000 6.287510 14 1 0 3.180332 -0.000000 3.819264 15 1 0 1.995887 -0.000000 1.787971 16 1 0 -1.061898 0.000000 1.893242 17 8 0 -1.300938 0.000000 -0.565857 18 1 0 -1.217787 0.000000 -1.541246 19 1 0 0.577233 0.892493 -0.367024 20 1 0 0.577233 -0.892493 -0.367024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511295 0.000000 3 C 2.482444 1.330833 0.000000 4 C 3.913840 2.529727 1.502915 0.000000 5 C 4.962250 3.745136 2.489812 1.399193 0.000000 6 C 6.268217 4.951230 3.786975 2.431719 1.394563 7 C 6.693969 5.240732 4.313321 2.811555 2.412852 8 C 5.962704 4.454685 3.827878 2.427199 2.776925 9 C 4.575849 3.065835 2.559529 1.403214 2.407751 10 H 4.269625 2.805154 2.801610 2.164354 3.396179 11 H 6.631516 5.126301 4.703558 3.406623 3.860961 12 H 7.771736 6.309276 5.397208 3.895545 3.396763 13 H 7.112725 5.879426 4.641760 3.410756 2.152109 14 H 4.959350 3.997582 2.666749 2.149824 1.084377 15 H 2.661506 2.081042 1.086561 2.197675 2.637043 16 H 2.216804 1.080897 2.111067 2.806400 4.177044 17 O 1.453078 2.392842 3.654795 4.916795 6.125877 18 H 1.974622 3.236058 4.409366 5.761009 6.899168 19 H 1.092303 2.150119 2.808934 4.249315 5.147058 20 H 1.092303 2.150119 2.808934 4.249315 5.147058 6 7 8 9 10 6 C 0.000000 7 C 1.391260 0.000000 8 C 2.407337 1.394808 0.000000 9 C 2.786411 2.418959 1.392144 0.000000 10 H 3.866668 3.388266 2.134036 1.080508 0.000000 11 H 3.389827 2.150539 1.084039 2.147059 2.449947 12 H 2.151367 1.083991 2.154832 3.401073 4.279806 13 H 1.084092 2.149062 3.391497 3.870497 4.950756 14 H 2.148372 3.392606 3.861293 3.391769 4.297587 15 H 4.030688 4.848303 4.624847 3.484273 3.861772 16 H 5.191986 5.191873 4.167948 2.811399 2.191415 17 O 7.343140 7.558897 6.621521 5.244261 4.653962 18 H 8.166738 8.461664 7.568271 6.183809 5.626444 19 H 6.482354 7.020810 6.396835 5.044196 4.842845 20 H 6.482354 7.020810 6.396835 5.044196 4.842845 11 12 13 14 15 11 H 0.000000 12 H 2.479893 0.000000 13 H 4.287473 2.478531 0.000000 14 H 4.945331 4.288895 2.472443 0.000000 15 H 5.585335 5.910382 4.691547 2.351395 0.000000 16 H 4.637288 6.207128 6.208753 4.658978 3.059597 17 O 7.103549 8.605919 8.268117 6.269853 4.050872 18 H 8.074807 9.519757 9.050981 6.933867 4.627244 19 H 7.120954 8.096696 7.254372 5.009758 2.730042 20 H 7.120954 8.096696 7.254372 5.009758 2.730042 16 17 18 19 20 16 H 0.000000 17 O 2.470690 0.000000 18 H 3.438023 0.978926 0.000000 19 H 2.931228 2.088924 2.323238 0.000000 20 H 2.931228 2.088924 2.323238 1.784986 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 1.728491 2.829471 -0.000000 2 6 0 0.660768 1.759900 -0.000000 3 6 0 0.970443 0.465598 -0.000000 4 6 0 -0.000000 -0.682005 -0.000000 5 6 0 0.516321 -1.982449 -0.000000 6 6 0 -0.329391 -3.091312 -0.000000 7 6 0 -1.709340 -2.914269 0.000000 8 6 0 -2.237272 -1.623232 0.000000 9 6 0 -1.393364 -0.516036 0.000000 10 1 0 -1.831160 0.471806 0.000000 11 1 0 -3.311819 -1.480087 0.000000 12 1 0 -2.369567 -3.773999 0.000000 13 1 0 0.088529 -4.091612 -0.000000 14 1 0 1.590889 -2.127970 -0.000000 15 1 0 2.019870 0.183962 -0.000000 16 1 0 -0.365046 2.100551 0.000000 17 8 0 1.059353 4.119312 -0.000000 18 1 0 1.759137 4.803855 -0.000000 19 1 0 2.352204 2.742505 0.892493 20 1 0 2.352204 2.742505 -0.892493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4935852 0.5507352 0.4921405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 94 symmetry adapted cartesian basis functions of A" symmetry. There are 236 symmetry adapted basis functions of A' symmetry. There are 94 symmetry adapted basis functions of A" symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 458.7202343055 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 330 RedAO= T EigKep= 1.37D-06 NBF= 236 94 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 236 94 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262194/Gau-127593.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.936802 -0.000000 0.000000 0.349859 Ang= 40.96 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') (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") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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= 8.59D+03 ExpMxC= 1.30D+03 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) = -424.302784334 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0045 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 -0.019363050 0.000000000 0.003683868 2 6 0.007606840 0.000000000 -0.007570184 3 6 -0.004745324 0.000000000 0.021556777 4 6 0.001412597 0.000000000 -0.018049483 5 6 -0.000724118 -0.000000000 0.004929685 6 6 -0.001357180 -0.000000000 -0.002118970 7 6 0.000454913 0.000000000 -0.000814605 8 6 0.001241618 -0.000000000 -0.003359883 9 6 0.003450377 0.000000000 0.004553200 10 1 -0.001000221 -0.000000000 -0.001631795 11 1 0.000006003 -0.000000000 -0.000416128 12 1 -0.000141108 -0.000000000 -0.000375815 13 1 -0.000096059 0.000000000 -0.000459278 14 1 -0.000082584 0.000000000 -0.000117292 15 1 0.001488844 0.000000000 0.001156853 16 1 -0.002627475 0.000000000 -0.001299943 17 8 0.013157718 -0.000000000 -0.012194433 18 1 -0.003262844 0.000000000 0.014765687 19 1 0.002290526 0.000722807 -0.001119130 20 1 0.002290526 -0.000722807 -0.001119130 ------------------------------------------------------------------- Cartesian Forces: Max 0.021556777 RMS 0.005740338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017829591 RMS 0.003049441 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.12D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0215D-01 Trust test= 9.83D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.01281 0.01535 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01809 0.03293 Eigenvalues --- 0.06296 0.07135 0.10936 0.13650 0.15792 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16383 0.21199 0.22000 0.22000 Eigenvalues --- 0.22064 0.22845 0.23524 0.25946 0.26168 Eigenvalues --- 0.28747 0.32086 0.34759 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35086 0.38201 0.38528 0.39151 0.41727 Eigenvalues --- 0.41790 0.41790 0.45267 0.65171 RFO step: Lambda=-2.37216561D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.18880. Iteration 1 RMS(Cart)= 0.02969995 RMS(Int)= 0.00027543 Iteration 2 RMS(Cart)= 0.00044259 RMS(Int)= 0.00001342 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001342 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85593 -0.00436 -0.01024 -0.00836 -0.01860 2.83733 R2 2.74592 -0.01014 -0.01674 -0.02155 -0.03829 2.70763 R3 2.06415 0.00205 0.00082 0.00621 0.00703 2.07118 R4 2.06415 0.00205 0.00082 0.00621 0.00703 2.07118 R5 2.51491 0.00276 0.00779 -0.00142 0.00637 2.52128 R6 2.04260 0.00193 -0.00325 0.00951 0.00626 2.04886 R7 2.84010 -0.01783 -0.01323 -0.06119 -0.07442 2.76568 R8 2.05330 0.00084 -0.00123 0.00396 0.00273 2.05603 R9 2.64409 -0.00012 -0.00903 0.00761 -0.00142 2.64267 R10 2.65169 -0.00278 -0.00759 -0.00130 -0.00890 2.64279 R11 2.63534 -0.00348 -0.01068 -0.00031 -0.01099 2.62435 R12 2.04918 -0.00001 -0.00201 0.00180 -0.00020 2.04897 R13 2.62910 -0.00169 -0.01186 0.00578 -0.00608 2.62302 R14 2.04864 -0.00029 -0.00211 0.00092 -0.00118 2.04746 R15 2.63581 -0.00112 -0.01059 0.00614 -0.00446 2.63135 R16 2.04845 -0.00038 -0.00214 0.00065 -0.00150 2.04695 R17 2.63077 -0.00404 -0.01154 -0.00141 -0.01296 2.61781 R18 2.04854 -0.00023 -0.00213 0.00114 -0.00099 2.04755 R19 2.04186 0.00160 -0.00339 0.00851 0.00512 2.04698 R20 1.84990 -0.01499 -0.02536 -0.02193 -0.04728 1.80262 A1 1.87850 -0.00004 -0.00607 0.00995 0.00385 1.88236 A2 1.92524 0.00026 0.00276 -0.00144 0.00126 1.92650 A3 1.92524 0.00026 0.00276 -0.00144 0.00126 1.92650 A4 1.91094 0.00045 0.00006 0.00746 0.00751 1.91845 A5 1.91094 0.00045 0.00006 0.00746 0.00751 1.91845 A6 1.91264 -0.00134 0.00038 -0.02119 -0.02085 1.89178 A7 2.12221 0.00684 0.00525 0.03128 0.03653 2.15875 A8 2.03471 -0.00567 -0.01127 -0.02259 -0.03386 2.00085 A9 2.12626 -0.00117 0.00602 -0.00869 -0.00268 2.12359 A10 2.20480 0.00251 0.02084 -0.00752 0.01332 2.21812 A11 2.06783 0.00048 -0.00501 0.01050 0.00548 2.07332 A12 2.01055 -0.00299 -0.01583 -0.00297 -0.01880 1.99175 A13 2.06170 0.00241 -0.00617 0.01749 0.01131 2.07301 A14 2.15419 -0.00155 0.01129 -0.01817 -0.00688 2.14731 A15 2.06730 -0.00086 -0.00512 0.00069 -0.00443 2.06287 A16 2.11208 0.00047 0.00334 -0.00059 0.00275 2.11483 A17 2.08335 -0.00038 -0.00209 -0.00032 -0.00241 2.08094 A18 2.08776 -0.00009 -0.00125 0.00091 -0.00034 2.08742 A19 2.09477 -0.00019 0.00007 -0.00067 -0.00060 2.09417 A20 2.09427 -0.00028 -0.00002 -0.00243 -0.00246 2.09181 A21 2.09415 0.00047 -0.00005 0.00310 0.00306 2.09721 A22 2.08657 -0.00041 -0.00148 -0.00058 -0.00206 2.08451 A23 2.09808 0.00033 0.00070 0.00124 0.00193 2.10002 A24 2.09853 0.00008 0.00078 -0.00065 0.00013 2.09866 A25 2.10215 0.00035 0.00146 0.00004 0.00151 2.10366 A26 2.09140 0.00018 -0.00056 0.00238 0.00182 2.09322 A27 2.08963 -0.00053 -0.00090 -0.00242 -0.00332 2.08630 A28 2.10351 0.00064 0.00172 0.00111 0.00283 2.10633 A29 2.10652 -0.00139 0.00229 -0.01184 -0.00955 2.09697 A30 2.07316 0.00075 -0.00401 0.01074 0.00673 2.07988 A31 1.86663 0.00369 -0.00831 0.03618 0.02787 1.89450 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.05770 0.00067 -0.00198 0.01421 0.01220 -1.04550 D4 2.08389 0.00067 -0.00198 0.01421 0.01220 2.09609 D5 1.05770 -0.00067 0.00198 -0.01421 -0.01220 1.04550 D6 -2.08389 -0.00067 0.00198 -0.01421 -0.01220 -2.09609 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04861 -0.00055 0.00027 -0.00840 -0.00817 1.04044 D9 -1.04861 0.00055 -0.00027 0.00840 0.00817 -1.04044 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017830 0.000450 NO RMS Force 0.003049 0.000300 NO Maximum Displacement 0.131156 0.001800 NO RMS Displacement 0.029750 0.001200 NO Predicted change in Energy=-1.795239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037128 0.000000 -0.011022 2 6 0 -0.038790 -0.000000 1.488508 3 6 0 1.032534 0.000000 2.283721 4 6 0 1.045395 0.000000 3.747197 5 6 0 2.277027 0.000000 4.409561 6 6 0 2.347278 0.000000 5.796531 7 6 0 1.181673 -0.000000 6.550206 8 6 0 -0.051421 -0.000000 5.903371 9 6 0 -0.120326 -0.000000 4.519799 10 1 0 -1.091270 -0.000000 4.039563 11 1 0 -0.966393 -0.000000 6.483748 12 1 0 1.230138 -0.000000 7.632320 13 1 0 3.313061 0.000000 6.287614 14 1 0 3.191492 0.000000 3.826986 15 1 0 2.021612 0.000000 1.830420 16 1 0 -1.045869 -0.000000 1.890128 17 8 0 -1.302752 -0.000000 -0.518641 18 1 0 -1.266096 -0.000000 -1.471841 19 1 0 0.570985 0.888894 -0.366168 20 1 0 0.570985 -0.888894 -0.366168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501451 0.000000 3 C 2.501336 1.334204 0.000000 4 C 3.891120 2.505422 1.463532 0.000000 5 C 4.955674 3.727675 2.463322 1.398443 0.000000 6 C 6.250158 4.924671 3.750784 2.427894 1.388748 7 C 6.660308 5.206757 4.269091 2.806320 2.404613 8 C 5.915056 4.414881 3.778468 2.419110 2.766431 9 C 4.533557 3.032388 2.515777 1.398507 2.399886 10 H 4.204821 2.759637 2.755635 2.156576 3.388558 11 H 6.571842 5.080638 4.651445 3.396469 3.849938 12 H 7.735887 6.273484 5.352247 3.889512 3.388532 13 H 7.099617 5.853745 4.607815 3.405294 2.144866 14 H 4.967928 3.987881 2.653820 2.147579 1.084269 15 H 2.707228 2.088579 1.088006 2.151054 2.591757 16 H 2.187980 1.084208 2.115343 2.796801 4.170034 17 O 1.432814 2.371971 3.647849 4.869412 6.091141 18 H 1.957648 3.204675 4.403175 5.708008 6.866193 19 H 1.096021 2.145175 2.832856 4.234970 5.148621 20 H 1.096021 2.145175 2.832856 4.234970 5.148621 6 7 8 9 10 6 C 0.000000 7 C 1.388042 0.000000 8 C 2.401077 1.392450 0.000000 9 C 2.778329 2.412002 1.385286 0.000000 10 H 3.861419 3.386680 2.134260 1.083217 0.000000 11 H 3.384181 2.149094 1.083518 2.138440 2.447374 12 H 2.148981 1.083198 2.152129 3.392865 4.277480 13 H 1.083467 2.147504 3.386353 3.861777 4.944884 14 H 2.142850 3.384568 3.850696 3.383508 4.288034 15 H 3.979459 4.793942 4.570164 3.438119 3.817113 16 H 5.174305 5.165102 4.134616 2.787795 2.149914 17 O 7.294116 7.492728 6.542787 5.175327 4.563107 18 H 8.117001 8.387181 7.474569 6.100208 5.514175 19 H 6.474891 6.999950 6.362754 5.014052 4.792044 20 H 6.474891 6.999950 6.362754 5.014052 4.792044 11 12 13 14 15 11 H 0.000000 12 H 2.478702 0.000000 13 H 4.283947 2.479275 0.000000 14 H 4.934206 4.281060 2.463629 0.000000 15 H 5.530067 5.855636 4.640519 2.314064 0.000000 16 H 4.594308 6.176809 6.191782 4.659039 3.068062 17 O 7.010463 8.535437 8.223797 6.251616 4.070563 18 H 7.961232 9.440176 9.009873 6.924424 4.659823 19 H 7.076370 8.074677 7.251340 5.023915 2.778390 20 H 7.076370 8.074677 7.251340 5.023915 2.778390 16 17 18 19 20 16 H 0.000000 17 O 2.422428 0.000000 18 H 3.369174 0.953904 0.000000 19 H 2.914656 2.079488 2.321101 0.000000 20 H 2.914656 2.079488 2.321101 1.777787 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 1.789394 2.777590 -0.000000 2 6 0 0.722263 1.721378 -0.000000 3 6 0 0.977258 0.411767 -0.000000 4 6 0 0.000000 -0.677679 -0.000000 5 6 0 0.462956 -1.997267 -0.000000 6 6 0 -0.420335 -3.068910 -0.000000 7 6 0 -1.789301 -2.839584 0.000000 8 6 0 -2.263808 -1.530477 0.000000 9 6 0 -1.381815 -0.462251 0.000000 10 1 0 -1.775054 0.547067 0.000000 11 1 0 -3.330836 -1.342161 0.000000 12 1 0 -2.483130 -3.671401 0.000000 13 1 0 -0.038219 -4.082758 -0.000000 14 1 0 1.531092 -2.183618 -0.000000 15 1 0 2.013331 0.079640 -0.000000 16 1 0 -0.292258 2.103810 0.000000 17 8 0 1.142158 4.055887 -0.000000 18 1 0 1.811928 4.735108 -0.000000 19 1 0 2.423105 2.679909 0.888894 20 1 0 2.423105 2.679909 -0.888894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5087194 0.5591779 0.4990444 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 94 symmetry adapted cartesian basis functions of A" symmetry. There are 236 symmetry adapted basis functions of A' symmetry. There are 94 symmetry adapted basis functions of A" symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 461.3033160549 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 330 RedAO= T EigKep= 1.20D-06 NBF= 236 94 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 236 94 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262194/Gau-127593.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.000000 0.000000 0.013990 Ang= 1.60 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') (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') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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= 8.59D+03 ExpMxC= 1.30D+03 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) = -424.304271581 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0041 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 -0.004743192 -0.000000000 0.000155044 2 6 0.003131402 0.000000000 -0.001081184 3 6 -0.001800700 -0.000000000 -0.001443728 4 6 0.000803888 0.000000000 -0.001591014 5 6 0.001180491 -0.000000000 0.001045661 6 6 0.001109824 -0.000000000 0.000342861 7 6 0.000037620 -0.000000000 0.001674761 8 6 -0.001534313 0.000000000 0.000629782 9 6 -0.001990140 -0.000000000 0.002137390 10 1 0.000281124 -0.000000000 0.000125287 11 1 -0.000144956 -0.000000000 0.000281997 12 1 -0.000054031 0.000000000 0.000173979 13 1 0.000190506 -0.000000000 0.000076811 14 1 0.000140859 0.000000000 -0.000318188 15 1 -0.000023333 -0.000000000 -0.001424296 16 1 -0.000295179 -0.000000000 -0.000254438 17 8 0.001388343 -0.000000000 0.009184868 18 1 -0.000180563 -0.000000000 -0.008877726 19 1 0.001251176 0.000187076 -0.000418934 20 1 0.001251176 -0.000187076 -0.000418934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184868 RMS 0.001962922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008864222 RMS 0.001319364 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-03 DEPred=-1.80D-03 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7644D-01 Trust test= 8.28D-01 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.01279 0.01557 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01827 0.03293 Eigenvalues --- 0.06206 0.06970 0.10963 0.13686 0.15224 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16147 0.16340 0.19578 0.22000 0.22007 Eigenvalues --- 0.22021 0.22792 0.23341 0.25802 0.28358 Eigenvalues --- 0.29981 0.31738 0.34711 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34834 Eigenvalues --- 0.35226 0.38207 0.38615 0.41556 0.41686 Eigenvalues --- 0.41790 0.42621 0.52425 0.65261 RFO step: Lambda=-2.94274099D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.14187. Iteration 1 RMS(Cart)= 0.01103174 RMS(Int)= 0.00001660 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 ClnCor: largest displacement from symmetrization is 5.99D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83733 0.00032 0.00264 -0.00308 -0.00045 2.83689 R2 2.70763 -0.00124 0.00543 -0.01118 -0.00575 2.70187 R3 2.07118 0.00090 -0.00100 0.00351 0.00251 2.07369 R4 2.07118 0.00090 -0.00100 0.00351 0.00251 2.07369 R5 2.52128 -0.00043 -0.00090 0.00090 -0.00000 2.52128 R6 2.04886 0.00018 -0.00089 0.00140 0.00051 2.04937 R7 2.76568 0.00458 0.01056 -0.00089 0.00966 2.77534 R8 2.05603 0.00057 -0.00039 0.00182 0.00143 2.05747 R9 2.64267 0.00241 0.00020 0.00425 0.00446 2.64713 R10 2.64279 0.00403 0.00126 0.00630 0.00757 2.65036 R11 2.62435 0.00159 0.00156 0.00066 0.00222 2.62657 R12 2.04897 0.00029 0.00003 0.00056 0.00059 2.04956 R13 2.62302 0.00158 0.00086 0.00139 0.00225 2.62527 R14 2.04746 0.00020 0.00017 0.00017 0.00034 2.04779 R15 2.63135 0.00130 0.00063 0.00123 0.00186 2.63321 R16 2.04695 0.00017 0.00021 0.00003 0.00024 2.04719 R17 2.61781 0.00157 0.00184 0.00030 0.00214 2.61995 R18 2.04755 0.00027 0.00014 0.00037 0.00051 2.04806 R19 2.04698 -0.00031 -0.00073 0.00000 -0.00073 2.04626 R20 1.80262 0.00886 0.00671 0.00896 0.01567 1.81829 A1 1.88236 -0.00022 -0.00055 0.00106 0.00051 1.88287 A2 1.92650 0.00005 -0.00018 0.00023 0.00005 1.92655 A3 1.92650 0.00005 -0.00018 0.00023 0.00005 1.92655 A4 1.91845 0.00044 -0.00107 0.00546 0.00440 1.92285 A5 1.91845 0.00044 -0.00107 0.00546 0.00440 1.92285 A6 1.89178 -0.00073 0.00296 -0.01220 -0.00925 1.88254 A7 2.15875 0.00157 -0.00518 0.01322 0.00804 2.16679 A8 2.00085 -0.00114 0.00480 -0.01222 -0.00742 1.99343 A9 2.12359 -0.00043 0.00038 -0.00100 -0.00062 2.12297 A10 2.21812 0.00189 -0.00189 0.01124 0.00935 2.22747 A11 2.07332 -0.00229 -0.00078 -0.00991 -0.01069 2.06263 A12 1.99175 0.00040 0.00267 -0.00133 0.00134 1.99309 A13 2.07301 0.00021 -0.00160 0.00229 0.00068 2.07369 A14 2.14731 0.00175 0.00098 0.00530 0.00628 2.15359 A15 2.06287 -0.00196 0.00063 -0.00759 -0.00696 2.05591 A16 2.11483 0.00076 -0.00039 0.00358 0.00319 2.11802 A17 2.08094 -0.00058 0.00034 -0.00307 -0.00273 2.07821 A18 2.08742 -0.00018 0.00005 -0.00051 -0.00047 2.08695 A19 2.09417 0.00045 0.00008 0.00116 0.00125 2.09541 A20 2.09181 -0.00024 0.00035 -0.00120 -0.00086 2.09096 A21 2.09721 -0.00021 -0.00043 0.00004 -0.00039 2.09681 A22 2.08451 -0.00016 0.00029 -0.00162 -0.00133 2.08318 A23 2.10002 0.00014 -0.00027 0.00131 0.00104 2.10106 A24 2.09866 0.00002 -0.00002 0.00031 0.00029 2.09895 A25 2.10366 -0.00006 -0.00021 -0.00007 -0.00028 2.10338 A26 2.09322 -0.00013 -0.00026 -0.00033 -0.00059 2.09263 A27 2.08630 0.00020 0.00047 0.00040 0.00087 2.08717 A28 2.10633 0.00097 -0.00040 0.00453 0.00413 2.11047 A29 2.09697 -0.00050 0.00136 -0.00361 -0.00226 2.09471 A30 2.07988 -0.00047 -0.00095 -0.00092 -0.00188 2.07800 A31 1.89450 0.00094 -0.00395 0.00956 0.00561 1.90011 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04550 0.00042 -0.00173 0.00744 0.00571 -1.03979 D4 2.09609 0.00042 -0.00173 0.00744 0.00571 2.10180 D5 1.04550 -0.00042 0.00173 -0.00744 -0.00571 1.03979 D6 -2.09609 -0.00042 0.00173 -0.00744 -0.00571 -2.10180 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 1.04044 -0.00018 0.00116 -0.00413 -0.00297 1.03747 D9 -1.04044 0.00018 -0.00116 0.00413 0.00297 -1.03747 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008864 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.036212 0.001800 NO RMS Displacement 0.011025 0.001200 NO Predicted change in Energy=-1.887167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037210 0.000000 -0.021784 2 6 0 -0.039079 -0.000000 1.477491 3 6 0 1.025610 0.000000 2.281563 4 6 0 1.040063 0.000000 3.750139 5 6 0 2.274018 0.000000 4.413160 6 6 0 2.349277 0.000000 5.801043 7 6 0 1.186318 -0.000000 6.560969 8 6 0 -0.049894 -0.000000 5.917978 9 6 0 -0.123284 -0.000000 4.533503 10 1 0 -1.096308 -0.000000 4.058370 11 1 0 -0.962724 -0.000000 6.502218 12 1 0 1.238872 -0.000000 7.643019 13 1 0 3.317381 0.000000 6.287930 14 1 0 3.186934 0.000000 3.827585 15 1 0 2.014289 0.000000 1.825577 16 1 0 -1.049465 -0.000000 1.871468 17 8 0 -1.299436 -0.000000 -0.529349 18 1 0 -1.267116 -0.000000 -1.491003 19 1 0 0.576861 0.886993 -0.377022 20 1 0 0.576861 -0.886993 -0.377022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501215 0.000000 3 C 2.506461 1.334202 0.000000 4 C 3.902963 2.515845 1.468647 0.000000 5 C 4.967096 3.737456 2.470269 1.400801 0.000000 6 C 6.265059 4.939367 3.760163 2.433156 1.389921 7 C 6.682297 5.229087 4.282422 2.814633 2.407524 8 C 5.940401 4.440500 3.792126 2.426423 2.768581 9 C 4.558114 3.057172 2.528081 1.402510 2.400321 10 H 4.234681 2.789027 2.767595 2.158492 3.388949 11 H 6.600187 5.108914 4.665554 3.403688 3.852358 12 H 7.758427 6.296578 5.365695 3.897953 3.391683 13 H 7.111401 5.865676 4.615538 3.409775 2.145546 14 H 4.973772 3.991254 2.657349 2.148268 1.084580 15 H 2.705842 2.082663 1.088765 2.157095 2.600586 16 H 2.182949 1.084480 2.115210 2.809898 4.183986 17 O 1.429771 2.369790 3.647885 4.877219 6.099014 18 H 1.964656 3.212481 4.414618 5.726487 6.884678 19 H 1.097349 2.146010 2.838347 4.246737 5.158774 20 H 1.097349 2.146010 2.838347 4.246737 5.158774 6 7 8 9 10 6 C 0.000000 7 C 1.389231 0.000000 8 C 2.402019 1.393434 0.000000 9 C 2.778527 2.413644 1.386418 0.000000 10 H 3.861213 3.387238 2.133805 1.082833 0.000000 11 H 3.385409 2.149845 1.083787 2.140209 2.447496 12 H 2.150785 1.083325 2.153296 3.394783 4.278173 13 H 1.083644 2.148482 3.387536 3.862148 4.944855 14 H 2.143875 3.387307 3.853154 3.384651 4.289455 15 H 3.989555 4.807232 4.583514 3.449940 3.828992 16 H 5.195479 5.195204 4.168139 2.818553 2.187404 17 O 7.306638 7.513427 6.567296 5.197673 4.592214 18 H 8.139548 8.417458 7.508304 6.132131 5.552002 19 H 6.488197 7.020963 6.388005 5.038871 4.822755 20 H 6.488197 7.020963 6.388005 5.038871 4.822755 11 12 13 14 15 11 H 0.000000 12 H 2.479606 0.000000 13 H 4.285465 2.481222 0.000000 14 H 4.936934 4.283979 2.463801 0.000000 15 H 5.543787 5.868893 4.648726 2.320159 0.000000 16 H 4.631562 6.208646 6.210836 4.666205 3.064097 17 O 7.039624 8.557488 8.233486 6.253830 4.065273 18 H 7.999015 9.471554 9.029365 6.937287 4.665546 19 H 7.105000 8.096053 7.260771 5.027720 2.775680 20 H 7.105000 8.096053 7.260771 5.027720 2.775680 16 17 18 19 20 16 H 0.000000 17 O 2.413795 0.000000 18 H 3.369508 0.962197 0.000000 19 H 2.913315 2.080974 2.329799 0.000000 20 H 2.913315 2.080974 2.329799 1.773987 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 1.776415 2.799301 0.000000 2 6 0 0.717192 1.735490 0.000000 3 6 0 0.971222 0.425694 0.000000 4 6 0 0.000000 -0.675964 0.000000 5 6 0 0.474205 -1.994058 0.000000 6 6 0 -0.397846 -3.076374 -0.000000 7 6 0 -1.770720 -2.863819 -0.000000 8 6 0 -2.259997 -1.559109 -0.000000 9 6 0 -1.388834 -0.480577 -0.000000 10 1 0 -1.794650 0.523335 -0.000000 11 1 0 -3.329408 -1.383168 -0.000000 12 1 0 -2.455159 -3.703542 -0.000000 13 1 0 -0.003549 -4.085737 0.000000 14 1 0 1.544573 -2.169065 0.000000 15 1 0 2.011275 0.103671 0.000000 16 1 0 -0.297538 2.118137 -0.000000 17 8 0 1.121905 4.070466 0.000000 18 1 0 1.788951 4.763917 0.000000 19 1 0 2.415217 2.702607 0.886993 20 1 0 2.415217 2.702607 -0.886993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103047 0.5556820 0.4962707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 94 symmetry adapted cartesian basis functions of A" symmetry. There are 236 symmetry adapted basis functions of A' symmetry. There are 94 symmetry adapted basis functions of A" symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.4935826664 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 330 RedAO= T EigKep= 1.22D-06 NBF= 236 94 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 236 94 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262194/Gau-127593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.000000 0.000000 -0.003608 Ang= -0.41 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') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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= 8.59D+03 ExpMxC= 1.30D+03 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) = -424.304465737 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0042 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 -0.001132560 0.000000000 -0.000463172 2 6 0.001039208 0.000000000 0.000679333 3 6 -0.000583540 0.000000000 -0.000174995 4 6 -0.000071893 -0.000000000 -0.000283609 5 6 0.000192292 0.000000000 -0.000000010 6 6 0.000192420 0.000000000 -0.000024437 7 6 0.000097410 0.000000000 0.000374240 8 6 -0.000355489 -0.000000000 -0.000013175 9 6 -0.000336911 -0.000000000 0.000117699 10 1 -0.000084183 0.000000000 -0.000201540 11 1 -0.000048109 -0.000000000 -0.000009597 12 1 0.000009621 0.000000000 0.000044407 13 1 0.000083020 0.000000000 -0.000030391 14 1 0.000100979 0.000000000 -0.000066887 15 1 0.000084811 0.000000000 -0.000336525 16 1 -0.000310009 0.000000000 0.000231611 17 8 0.000182350 0.000000000 0.000561328 18 1 0.000055719 0.000000000 -0.000197492 19 1 0.000442432 0.000087435 -0.000103394 20 1 0.000442432 -0.000087435 -0.000103394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132560 RMS 0.000292601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939738 RMS 0.000200056 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.94D-04 DEPred=-1.89D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 8.4853D-01 1.0604D-01 Trust test= 1.03D+00 RLast= 3.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.01275 0.01561 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01817 0.03293 Eigenvalues --- 0.06174 0.06575 0.10962 0.13697 0.15087 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16083 0.16294 0.19282 0.22000 0.22000 Eigenvalues --- 0.22095 0.22945 0.23534 0.26130 0.28374 Eigenvalues --- 0.30211 0.31735 0.34606 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34827 Eigenvalues --- 0.35477 0.38201 0.38826 0.41588 0.41717 Eigenvalues --- 0.41789 0.43956 0.51521 0.65823 RFO step: Lambda=-1.20757347D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.03720. Iteration 1 RMS(Cart)= 0.00325275 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 7.69D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83689 0.00031 -0.00002 0.00083 0.00082 2.83770 R2 2.70187 -0.00035 -0.00021 -0.00157 -0.00178 2.70009 R3 2.07369 0.00032 0.00009 0.00097 0.00107 2.07476 R4 2.07369 0.00032 0.00009 0.00097 0.00107 2.07476 R5 2.52128 -0.00094 -0.00000 -0.00131 -0.00131 2.51996 R6 2.04937 0.00037 0.00002 0.00102 0.00103 2.05040 R7 2.77534 -0.00010 0.00036 -0.00067 -0.00031 2.77503 R8 2.05747 0.00022 0.00005 0.00061 0.00067 2.05813 R9 2.64713 0.00024 0.00017 0.00033 0.00050 2.64763 R10 2.65036 0.00035 0.00028 0.00066 0.00094 2.65130 R11 2.62657 0.00017 0.00008 0.00013 0.00021 2.62678 R12 2.04956 0.00012 0.00002 0.00030 0.00033 2.04989 R13 2.62527 0.00042 0.00008 0.00073 0.00082 2.62608 R14 2.04779 0.00006 0.00001 0.00012 0.00013 2.04792 R15 2.63321 0.00050 0.00007 0.00096 0.00103 2.63424 R16 2.04719 0.00004 0.00001 0.00007 0.00008 2.04727 R17 2.61995 0.00017 0.00008 0.00013 0.00021 2.62016 R18 2.04806 0.00004 0.00002 0.00005 0.00007 2.04813 R19 2.04626 0.00016 -0.00003 0.00039 0.00036 2.04662 R20 1.81829 0.00020 0.00058 -0.00014 0.00044 1.81873 A1 1.88287 -0.00034 0.00002 -0.00125 -0.00123 1.88163 A2 1.92655 0.00004 0.00000 -0.00011 -0.00011 1.92644 A3 1.92655 0.00004 0.00000 -0.00011 -0.00011 1.92644 A4 1.92285 0.00025 0.00016 0.00219 0.00236 1.92520 A5 1.92285 0.00025 0.00016 0.00219 0.00236 1.92520 A6 1.88254 -0.00024 -0.00034 -0.00283 -0.00318 1.87936 A7 2.16679 0.00026 0.00030 0.00135 0.00165 2.16844 A8 1.99343 -0.00002 -0.00028 -0.00027 -0.00055 1.99288 A9 2.12297 -0.00024 -0.00002 -0.00108 -0.00110 2.12186 A10 2.22747 -0.00059 0.00035 -0.00218 -0.00183 2.22564 A11 2.06263 0.00002 -0.00040 -0.00054 -0.00094 2.06169 A12 1.99309 0.00058 0.00005 0.00272 0.00277 1.99586 A13 2.07369 0.00021 0.00003 0.00070 0.00073 2.07442 A14 2.15359 -0.00034 0.00023 -0.00106 -0.00083 2.15276 A15 2.05591 0.00013 -0.00026 0.00036 0.00010 2.05601 A16 2.11802 -0.00007 0.00012 -0.00028 -0.00016 2.11786 A17 2.07821 0.00003 -0.00010 0.00012 0.00001 2.07823 A18 2.08695 0.00004 -0.00002 0.00016 0.00015 2.08710 A19 2.09541 0.00003 0.00005 0.00018 0.00022 2.09564 A20 2.09096 -0.00008 -0.00003 -0.00051 -0.00054 2.09041 A21 2.09681 0.00005 -0.00001 0.00034 0.00032 2.09713 A22 2.08318 -0.00001 -0.00005 -0.00002 -0.00007 2.08311 A23 2.10106 -0.00000 0.00004 -0.00004 0.00000 2.10106 A24 2.09895 0.00001 0.00001 0.00006 0.00007 2.09902 A25 2.10338 -0.00006 -0.00001 -0.00019 -0.00020 2.10318 A26 2.09263 0.00007 -0.00002 0.00033 0.00031 2.09294 A27 2.08717 -0.00000 0.00003 -0.00014 -0.00010 2.08707 A28 2.11047 -0.00002 0.00015 -0.00004 0.00011 2.11058 A29 2.09471 -0.00014 -0.00008 -0.00082 -0.00091 2.09381 A30 2.07800 0.00016 -0.00007 0.00086 0.00079 2.07880 A31 1.90011 -0.00009 0.00021 -0.00089 -0.00068 1.89943 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03979 0.00012 0.00021 0.00183 0.00204 -1.03775 D4 2.10180 0.00012 0.00021 0.00183 0.00204 2.10384 D5 1.03979 -0.00012 -0.00021 -0.00183 -0.00204 1.03775 D6 -2.10180 -0.00012 -0.00021 -0.00183 -0.00204 -2.10384 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03747 0.00001 -0.00011 -0.00038 -0.00049 1.03698 D9 -1.03747 -0.00001 0.00011 0.00038 0.00049 -1.03698 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.011221 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-6.261968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035825 0.000000 -0.021624 2 6 0 -0.036231 -0.000000 1.478293 3 6 0 1.028857 0.000000 2.280683 4 6 0 1.042361 0.000000 3.749102 5 6 0 2.275636 0.000000 4.413943 6 6 0 2.348770 0.000000 5.802050 7 6 0 1.184454 -0.000000 6.560686 8 6 0 -0.051352 -0.000000 5.915731 9 6 0 -0.122552 -0.000000 4.531030 10 1 0 -1.094615 -0.000000 4.053497 11 1 0 -0.965197 -0.000000 6.498447 12 1 0 1.235589 -0.000000 7.642848 13 1 0 3.316454 0.000000 6.289929 14 1 0 3.189510 0.000000 3.829543 15 1 0 2.016885 0.000000 1.822450 16 1 0 -1.046221 -0.000000 1.874783 17 8 0 -1.301994 -0.000000 -0.523411 18 1 0 -1.272928 -0.000000 -1.485402 19 1 0 0.576568 0.886422 -0.378371 20 1 0 0.576568 -0.886422 -0.378371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501647 0.000000 3 C 2.507334 1.333507 0.000000 4 C 3.902754 2.513948 1.468482 0.000000 5 C 4.969005 3.736679 2.470882 1.401064 0.000000 6 C 6.266170 4.937925 3.760611 2.433372 1.390032 7 C 6.681777 5.226929 4.282831 2.815172 2.408149 8 C 5.937995 4.437464 3.792153 2.427033 2.769520 9 C 4.555408 3.053957 2.527806 1.403009 2.401044 10 H 4.229007 2.784214 2.766225 2.158546 3.389471 11 H 6.596466 5.105382 4.665382 3.404289 3.853330 12 H 7.757806 6.294383 5.366149 3.898537 3.392274 13 H 7.113243 5.864498 4.615968 3.409882 2.145373 14 H 4.977672 3.991714 2.658457 2.148655 1.084753 15 H 2.706511 2.081761 1.089117 2.159094 2.604379 16 H 2.183388 1.085027 2.114403 2.806287 4.181156 17 O 1.428829 2.368328 3.646342 4.873435 6.097287 18 H 1.963538 3.211371 4.413797 5.723687 6.884372 19 H 1.097915 2.146735 2.839168 4.247204 5.161284 20 H 1.097915 2.146735 2.839168 4.247204 5.161284 6 7 8 9 10 6 C 0.000000 7 C 1.389662 0.000000 8 C 2.402813 1.393981 0.000000 9 C 2.779015 2.414077 1.386530 0.000000 10 H 3.861908 3.388237 2.134552 1.083026 0.000000 11 H 3.386347 2.150552 1.083822 2.140276 2.448373 12 H 2.151211 1.083369 2.153869 3.395284 4.279403 13 H 1.083715 2.149124 3.388531 3.862704 4.945620 14 H 2.144207 3.388125 3.854266 3.385533 4.289974 15 H 3.993415 4.810803 4.586126 3.451608 3.828707 16 H 5.191279 5.189758 4.161613 2.812261 2.179251 17 O 7.303392 7.507786 6.559471 5.190228 4.581604 18 H 8.137791 8.412981 7.501267 6.125424 5.541768 19 H 6.490304 7.021807 6.387155 5.037533 4.818719 20 H 6.490304 7.021807 6.387155 5.037533 4.818719 11 12 13 14 15 11 H 0.000000 12 H 2.480547 0.000000 13 H 4.286726 2.482013 0.000000 14 H 4.938080 4.284751 2.463658 0.000000 15 H 5.545968 5.872602 4.652660 2.324537 0.000000 16 H 4.624373 6.203001 6.206967 4.665029 3.063553 17 O 7.029930 8.551439 8.231140 6.254744 4.064237 18 H 7.989777 9.466657 9.028742 6.939884 4.665270 19 H 7.103056 8.096913 7.263535 5.031874 2.775584 20 H 7.103056 8.096913 7.263535 5.031874 2.775584 16 17 18 19 20 16 H 0.000000 17 O 2.411796 0.000000 18 H 3.367824 0.962429 0.000000 19 H 2.914772 2.082253 2.330643 0.000000 20 H 2.914772 2.082253 2.330643 1.772845 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 1.785684 2.793846 0.000000 2 6 0 0.725253 1.730631 0.000000 3 6 0 0.975875 0.420887 0.000000 4 6 0 0.000000 -0.676430 -0.000000 5 6 0 0.467616 -1.997156 -0.000000 6 6 0 -0.410147 -3.074987 -0.000000 7 6 0 -1.782367 -2.855504 -0.000000 8 6 0 -2.265210 -1.547817 -0.000000 9 6 0 -1.388300 -0.473807 0.000000 10 1 0 -1.788088 0.532729 0.000000 11 1 0 -3.333693 -1.366122 -0.000000 12 1 0 -2.471024 -3.691829 -0.000000 13 1 0 -0.020551 -4.086251 -0.000000 14 1 0 1.537251 -2.177622 -0.000000 15 1 0 2.015760 0.097132 -0.000000 16 1 0 -0.289454 2.114889 0.000000 17 8 0 1.131118 4.063923 0.000000 18 1 0 1.798531 4.757342 0.000000 19 1 0 2.425948 2.695183 0.886422 20 1 0 2.425948 2.695183 -0.886422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029369 0.5562422 0.4966261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 94 symmetry adapted cartesian basis functions of A" symmetry. There are 236 symmetry adapted basis functions of A' symmetry. There are 94 symmetry adapted basis functions of A" symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.5181428171 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 330 RedAO= T EigKep= 1.22D-06 NBF= 236 94 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 236 94 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262194/Gau-127593.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 0.001784 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') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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) = -424.304472436 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0042 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 -0.000240802 -0.000000000 0.000033455 2 6 0.000147971 0.000000000 0.000204406 3 6 0.000018597 -0.000000000 -0.000131353 4 6 0.000009515 -0.000000000 0.000132183 5 6 -0.000021813 -0.000000000 -0.000096442 6 6 -0.000051345 0.000000000 0.000078027 7 6 0.000048173 -0.000000000 -0.000002792 8 6 0.000009643 -0.000000000 -0.000024602 9 6 -0.000055330 -0.000000000 -0.000031648 10 1 0.000008919 -0.000000000 -0.000023422 11 1 -0.000000889 -0.000000000 0.000004215 12 1 0.000003412 -0.000000000 0.000002576 13 1 0.000009771 0.000000000 0.000006333 14 1 0.000000035 -0.000000000 -0.000000054 15 1 -0.000012552 -0.000000000 -0.000001562 16 1 -0.000001981 -0.000000000 -0.000002160 17 8 0.000109017 0.000000000 -0.000109591 18 1 -0.000077455 -0.000000000 -0.000003440 19 1 0.000048556 0.000018962 -0.000017063 20 1 0.000048556 -0.000018962 -0.000017063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240802 RMS 0.000060612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166604 RMS 0.000040006 Search for a local minimum. Step number 5 out of a maximum of 102 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= -6.70D-06 DEPred=-6.26D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 8.4853D-01 2.5577D-02 Trust test= 1.07D+00 RLast= 8.53D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.01275 0.01561 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01814 0.03293 Eigenvalues --- 0.06159 0.06173 0.10968 0.13694 0.14871 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16067 Eigenvalues --- 0.16179 0.16497 0.19657 0.21817 0.22008 Eigenvalues --- 0.22056 0.23341 0.23670 0.25519 0.28215 Eigenvalues --- 0.30107 0.32029 0.34373 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34826 0.34864 Eigenvalues --- 0.35427 0.38228 0.38747 0.41581 0.41730 Eigenvalues --- 0.41906 0.43993 0.51374 0.65197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.06545356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15365 -0.15365 Iteration 1 RMS(Cart)= 0.00093065 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.05D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83770 0.00011 0.00013 0.00028 0.00041 2.83811 R2 2.70009 0.00001 -0.00027 0.00014 -0.00013 2.69996 R3 2.07476 0.00004 0.00016 0.00003 0.00020 2.07496 R4 2.07476 0.00004 0.00016 0.00003 0.00020 2.07496 R5 2.51996 -0.00008 -0.00020 0.00004 -0.00016 2.51980 R6 2.05040 0.00000 0.00016 -0.00013 0.00003 2.05043 R7 2.77503 0.00004 -0.00005 0.00027 0.00022 2.77525 R8 2.05813 -0.00001 0.00010 -0.00011 -0.00001 2.05813 R9 2.64763 -0.00004 0.00008 -0.00019 -0.00012 2.64751 R10 2.65130 -0.00002 0.00014 -0.00014 0.00001 2.65131 R11 2.62678 0.00006 0.00003 0.00011 0.00014 2.62692 R12 2.04989 -0.00000 0.00005 -0.00004 0.00001 2.04989 R13 2.62608 -0.00004 0.00013 -0.00023 -0.00011 2.62597 R14 2.04792 0.00001 0.00002 0.00001 0.00003 2.04796 R15 2.63424 0.00003 0.00016 -0.00009 0.00007 2.63431 R16 2.04727 0.00000 0.00001 -0.00001 0.00000 2.04727 R17 2.62016 0.00000 0.00003 -0.00006 -0.00003 2.62013 R18 2.04813 0.00000 0.00001 -0.00001 0.00000 2.04813 R19 2.04662 0.00000 0.00006 -0.00006 -0.00001 2.04661 R20 1.81873 0.00000 0.00007 -0.00005 0.00002 1.81875 A1 1.88163 0.00013 -0.00019 0.00086 0.00067 1.88230 A2 1.92644 -0.00003 -0.00002 -0.00015 -0.00016 1.92627 A3 1.92644 -0.00003 -0.00002 -0.00015 -0.00016 1.92627 A4 1.92520 -0.00003 0.00036 -0.00022 0.00014 1.92534 A5 1.92520 -0.00003 0.00036 -0.00022 0.00014 1.92534 A6 1.87936 -0.00001 -0.00049 -0.00014 -0.00063 1.87873 A7 2.16844 0.00008 0.00025 0.00025 0.00050 2.16894 A8 1.99288 -0.00004 -0.00008 -0.00023 -0.00032 1.99256 A9 2.12186 -0.00004 -0.00017 -0.00002 -0.00018 2.12168 A10 2.22564 -0.00017 -0.00028 -0.00045 -0.00073 2.22491 A11 2.06169 0.00008 -0.00014 0.00037 0.00022 2.06191 A12 1.99586 0.00009 0.00043 0.00008 0.00051 1.99636 A13 2.07442 0.00005 0.00011 0.00008 0.00019 2.07461 A14 2.15276 -0.00009 -0.00013 -0.00020 -0.00032 2.15243 A15 2.05601 0.00004 0.00002 0.00011 0.00013 2.05614 A16 2.11786 -0.00003 -0.00002 -0.00006 -0.00009 2.11777 A17 2.07823 0.00001 0.00000 0.00003 0.00003 2.07826 A18 2.08710 0.00001 0.00002 0.00003 0.00005 2.08715 A19 2.09564 0.00000 0.00003 -0.00000 0.00003 2.09567 A20 2.09041 0.00000 -0.00008 0.00006 -0.00002 2.09039 A21 2.09713 -0.00000 0.00005 -0.00006 -0.00001 2.09713 A22 2.08311 -0.00000 -0.00001 -0.00001 -0.00002 2.08309 A23 2.10106 -0.00000 0.00000 -0.00001 -0.00001 2.10104 A24 2.09902 0.00000 0.00001 0.00002 0.00003 2.09905 A25 2.10318 0.00001 -0.00003 0.00007 0.00004 2.10322 A26 2.09294 -0.00001 0.00005 -0.00009 -0.00004 2.09290 A27 2.08707 -0.00000 -0.00002 0.00001 -0.00000 2.08707 A28 2.11058 -0.00003 0.00002 -0.00011 -0.00009 2.11049 A29 2.09381 -0.00001 -0.00014 0.00001 -0.00013 2.09367 A30 2.07880 0.00004 0.00012 0.00010 0.00023 2.07902 A31 1.89943 0.00014 -0.00010 0.00096 0.00085 1.90028 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03775 0.00003 0.00031 0.00018 0.00049 -1.03726 D4 2.10384 0.00003 0.00031 0.00018 0.00049 2.10433 D5 1.03775 -0.00003 -0.00031 -0.00018 -0.00049 1.03726 D6 -2.10384 -0.00003 -0.00031 -0.00018 -0.00049 -2.10433 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03698 -0.00002 -0.00008 -0.00022 -0.00030 1.03668 D9 -1.03698 0.00002 0.00008 0.00022 0.00030 -1.03668 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003708 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-3.532800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035121 0.000000 -0.021520 2 6 0 -0.035421 -0.000000 1.478684 3 6 0 1.030011 0.000000 2.280476 4 6 0 1.043198 0.000000 3.749015 5 6 0 2.276145 0.000000 4.414333 6 6 0 2.348589 0.000000 5.802549 7 6 0 1.183964 -0.000000 6.560607 8 6 0 -0.051560 -0.000000 5.915032 9 6 0 -0.122140 -0.000000 4.530315 10 1 0 -1.093879 -0.000000 4.052130 11 1 0 -0.965669 -0.000000 6.497338 12 1 0 1.234605 -0.000000 7.642794 13 1 0 3.316055 0.000000 6.290898 14 1 0 3.190281 0.000000 3.830337 15 1 0 2.017904 0.000000 1.821959 16 1 0 -1.045146 -0.000000 1.875884 17 8 0 -1.302805 -0.000000 -0.522821 18 1 0 -1.274890 -0.000000 -1.484855 19 1 0 0.576011 0.886304 -0.378660 20 1 0 0.576011 -0.886304 -0.378660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501861 0.000000 3 C 2.507786 1.333423 0.000000 4 C 3.902967 2.513528 1.468598 0.000000 5 C 4.969806 3.736492 2.471071 1.401002 0.000000 6 C 6.266731 4.937542 3.760804 2.433321 1.390106 7 C 6.681634 5.226169 4.282899 2.815114 2.408185 8 C 5.937185 4.436378 3.792070 2.426958 2.769532 9 C 4.554551 3.052864 2.527693 1.403012 2.401088 10 H 4.227206 2.782618 2.765803 2.158466 3.389432 11 H 6.595232 5.104140 4.665261 3.404236 3.853345 12 H 7.757607 6.293585 5.366219 3.898481 3.392310 13 H 7.114152 5.864282 4.616220 3.409847 2.145440 14 H 4.979141 3.991920 2.658728 2.148623 1.084756 15 H 2.707368 2.081821 1.089114 2.159536 2.605204 16 H 2.183373 1.085040 2.114231 2.805316 4.180275 17 O 1.428758 2.369026 3.646986 4.873634 6.097899 18 H 1.964046 3.212296 4.414780 5.724240 6.885511 19 H 1.098019 2.146884 2.839482 4.247529 5.162245 20 H 1.098019 2.146884 2.839482 4.247529 5.162245 6 7 8 9 10 6 C 0.000000 7 C 1.389606 0.000000 8 C 2.402783 1.394018 0.000000 9 C 2.779044 2.414124 1.386514 0.000000 10 H 3.861936 3.388366 2.134674 1.083022 0.000000 11 H 3.386301 2.150564 1.083824 2.140261 2.448566 12 H 2.151153 1.083371 2.153922 3.395332 4.279568 13 H 1.083732 2.149083 3.388526 3.862750 4.945665 14 H 2.144310 3.388168 3.854281 3.385573 4.289897 15 H 3.994302 4.811470 4.586494 3.451809 3.828427 16 H 5.190004 5.188021 4.159559 2.810329 2.176792 17 O 7.303628 7.507261 6.558320 5.189235 4.579719 18 H 8.138542 8.412813 7.500324 6.124631 5.539943 19 H 6.491142 7.022006 6.386701 5.036963 4.817258 20 H 6.491142 7.022006 6.386701 5.036963 4.817258 11 12 13 14 15 11 H 0.000000 12 H 2.480580 0.000000 13 H 4.286698 2.481946 0.000000 14 H 4.938098 4.284797 2.463773 0.000000 15 H 5.546248 5.873301 4.653667 2.325522 0.000000 16 H 4.622137 6.201170 6.205838 4.664626 3.063524 17 O 7.028249 8.550772 8.231685 6.256022 4.065108 18 H 7.988180 9.466337 9.029901 6.941831 4.666638 19 H 7.102229 8.097099 7.264736 5.033449 2.776205 20 H 7.102229 8.097099 7.264736 5.033449 2.776205 16 17 18 19 20 16 H 0.000000 17 O 2.412503 0.000000 18 H 3.368582 0.962439 0.000000 19 H 2.914902 2.082371 2.331316 0.000000 20 H 2.914902 2.082371 2.331316 1.772608 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 1.787731 2.792604 -0.000000 2 6 0 0.727212 1.729172 -0.000000 3 6 0 0.977239 0.419400 -0.000000 4 6 0 -0.000000 -0.676859 0.000000 5 6 0 0.465790 -1.998163 -0.000000 6 6 0 -0.413587 -3.074774 0.000000 7 6 0 -1.785437 -2.853343 0.000000 8 6 0 -2.266404 -1.544925 0.000000 9 6 0 -1.387999 -0.472159 0.000000 10 1 0 -1.786146 0.535023 0.000000 11 1 0 -3.334633 -1.361728 0.000000 12 1 0 -2.475275 -3.688696 0.000000 13 1 0 -0.025435 -4.086610 0.000000 14 1 0 1.535175 -2.180128 -0.000000 15 1 0 2.016904 0.094952 -0.000000 16 1 0 -0.287408 2.113696 0.000000 17 8 0 1.133972 4.063016 -0.000000 18 1 0 1.801224 4.756604 -0.000000 19 1 0 2.428273 2.693521 0.886304 20 1 0 2.428273 2.693521 -0.886304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018035 0.5562927 0.4966521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 94 symmetry adapted cartesian basis functions of A" symmetry. There are 236 symmetry adapted basis functions of A' symmetry. There are 94 symmetry adapted basis functions of A" symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.5167635425 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 330 RedAO= T EigKep= 1.22D-06 NBF= 236 94 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 236 94 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262194/Gau-127593.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000467 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') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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) = -424.304472745 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0042 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 -0.000009841 0.000000000 -0.000018687 2 6 -0.000040796 0.000000000 -0.000022176 3 6 0.000033617 -0.000000000 -0.000062067 4 6 0.000013715 0.000000000 0.000048256 5 6 -0.000011517 0.000000000 -0.000048793 6 6 -0.000004824 -0.000000000 0.000027654 7 6 0.000013830 0.000000000 -0.000007634 8 6 -0.000004320 0.000000000 -0.000008972 9 6 -0.000016066 0.000000000 -0.000012532 10 1 0.000003935 0.000000000 0.000007115 11 1 -0.000001202 0.000000000 0.000004596 12 1 -0.000001798 -0.000000000 0.000000980 13 1 0.000001120 -0.000000000 0.000000129 14 1 -0.000000928 -0.000000000 0.000004963 15 1 -0.000008654 -0.000000000 0.000023125 16 1 0.000004231 0.000000000 -0.000003573 17 8 0.000039103 0.000000000 0.000021473 18 1 0.000012385 -0.000000000 0.000028963 19 1 -0.000010994 -0.000000107 0.000008590 20 1 -0.000010994 0.000000107 0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062067 RMS 0.000017463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066153 RMS 0.000012458 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.10D-07 DEPred=-3.53D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 2.16D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.01275 0.01561 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01814 0.03293 Eigenvalues --- 0.06167 0.06473 0.10947 0.13697 0.15032 Eigenvalues --- 0.15978 0.16000 0.16000 0.16006 0.16099 Eigenvalues --- 0.16393 0.16480 0.19088 0.19700 0.22005 Eigenvalues --- 0.22022 0.23266 0.24256 0.25224 0.29035 Eigenvalues --- 0.30460 0.33201 0.34744 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34825 0.34846 0.35106 Eigenvalues --- 0.36529 0.38240 0.38759 0.41298 0.41723 Eigenvalues --- 0.41927 0.44112 0.50921 0.65307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.03853792D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92179 0.08642 -0.00820 Iteration 1 RMS(Cart)= 0.00015102 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.73D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83811 -0.00005 -0.00003 -0.00010 -0.00013 2.83798 R2 2.69996 -0.00007 -0.00000 -0.00017 -0.00018 2.69979 R3 2.07496 -0.00001 -0.00001 -0.00001 -0.00002 2.07494 R4 2.07496 -0.00001 -0.00001 -0.00001 -0.00002 2.07494 R5 2.51980 -0.00000 0.00000 -0.00001 -0.00001 2.51979 R6 2.05043 -0.00001 0.00001 -0.00002 -0.00002 2.05041 R7 2.77525 0.00002 -0.00002 0.00010 0.00008 2.77533 R8 2.05813 -0.00002 0.00001 -0.00005 -0.00005 2.05808 R9 2.64751 -0.00002 0.00001 -0.00006 -0.00005 2.64746 R10 2.65131 0.00000 0.00001 0.00001 0.00001 2.65132 R11 2.62692 0.00002 -0.00001 0.00007 0.00006 2.62698 R12 2.04989 -0.00000 0.00000 -0.00001 -0.00001 2.04988 R13 2.62597 -0.00001 0.00002 -0.00003 -0.00002 2.62596 R14 2.04796 0.00000 -0.00000 0.00001 0.00001 2.04796 R15 2.63431 0.00001 0.00000 0.00002 0.00002 2.63433 R16 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 R17 2.62013 -0.00000 0.00000 -0.00001 -0.00000 2.62013 R18 2.04813 0.00000 0.00000 0.00001 0.00001 2.04814 R19 2.04661 -0.00001 0.00000 -0.00002 -0.00002 2.04660 R20 1.81875 -0.00003 0.00000 -0.00004 -0.00004 1.81871 A1 1.88230 -0.00004 -0.00006 -0.00007 -0.00013 1.88217 A2 1.92627 0.00000 0.00001 -0.00002 -0.00001 1.92627 A3 1.92627 0.00000 0.00001 -0.00002 -0.00001 1.92627 A4 1.92534 0.00001 0.00001 0.00001 0.00002 1.92536 A5 1.92534 0.00001 0.00001 0.00001 0.00002 1.92536 A6 1.87873 0.00001 0.00002 0.00009 0.00011 1.87885 A7 2.16894 -0.00001 -0.00003 0.00000 -0.00002 2.16892 A8 1.99256 0.00000 0.00002 -0.00002 0.00000 1.99257 A9 2.12168 0.00001 0.00001 0.00002 0.00002 2.12170 A10 2.22491 -0.00002 0.00004 -0.00018 -0.00014 2.22477 A11 2.06191 0.00003 -0.00003 0.00019 0.00016 2.06208 A12 1.99636 -0.00001 -0.00002 -0.00001 -0.00002 1.99634 A13 2.07461 -0.00001 -0.00001 -0.00002 -0.00003 2.07458 A14 2.15243 -0.00000 0.00002 -0.00005 -0.00003 2.15240 A15 2.05614 0.00001 -0.00001 0.00007 0.00006 2.05620 A16 2.11777 -0.00001 0.00001 -0.00004 -0.00003 2.11774 A17 2.07826 0.00001 -0.00000 0.00004 0.00004 2.07830 A18 2.08715 -0.00000 -0.00000 -0.00000 -0.00001 2.08715 A19 2.09567 -0.00000 -0.00000 -0.00001 -0.00001 2.09566 A20 2.09039 0.00000 -0.00000 0.00001 0.00001 2.09040 A21 2.09713 0.00000 0.00000 0.00000 0.00001 2.09713 A22 2.08309 0.00000 0.00000 0.00002 0.00002 2.08311 A23 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10105 A24 2.09905 -0.00000 -0.00000 -0.00002 -0.00002 2.09903 A25 2.10322 -0.00000 -0.00000 0.00001 0.00000 2.10322 A26 2.09290 -0.00000 0.00001 -0.00003 -0.00002 2.09288 A27 2.08707 0.00000 -0.00000 0.00002 0.00002 2.08709 A28 2.11049 -0.00001 0.00001 -0.00005 -0.00004 2.11045 A29 2.09367 0.00001 0.00000 0.00004 0.00004 2.09371 A30 2.07902 -0.00000 -0.00001 0.00001 0.00000 2.07903 A31 1.90028 -0.00002 -0.00007 -0.00001 -0.00008 1.90020 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.03726 -0.00001 -0.00002 -0.00004 -0.00007 -1.03733 D4 2.10433 -0.00001 -0.00002 -0.00004 -0.00007 2.10427 D5 1.03726 0.00001 0.00002 0.00004 0.00007 1.03733 D6 -2.10433 0.00001 0.00002 0.00004 0.00007 -2.10427 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D8 1.03668 0.00001 0.00002 0.00006 0.00008 1.03676 D9 -1.03668 -0.00001 -0.00002 -0.00006 -0.00008 -1.03676 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.399090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4288 -DE/DX = -0.0001 ! ! R3 R(1,19) 1.098 -DE/DX = 0.0 ! ! R4 R(1,20) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R6 R(2,16) 1.085 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4686 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,5) 1.401 -DE/DX = 0.0 ! ! R10 R(4,9) 1.403 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0848 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.394 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3865 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0838 -DE/DX = 0.0 ! ! R19 R(9,10) 1.083 -DE/DX = 0.0 ! ! R20 R(17,18) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,17) 107.8481 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.3673 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.3673 -DE/DX = 0.0 ! ! A4 A(17,1,19) 110.3141 -DE/DX = 0.0 ! ! A5 A(17,1,20) 110.3141 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.6435 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.2712 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.1656 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.5632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.4778 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.1389 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.3832 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8665 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.3254 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.8081 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3393 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.0756 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.5852 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0729 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7706 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1565 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3522 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.381 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2668 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5055 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9145 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.58 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.922 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9587 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1194 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.8781 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -59.4307 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) 120.5693 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 59.4307 -DE/DX = 0.0 ! ! D6 D(20,1,2,16) -120.5693 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 180.0 -DE/DX = 0.0 ! ! D8 D(19,1,17,18) 59.3973 -DE/DX = 0.0 ! ! D9 D(20,1,17,18) -59.3973 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D13 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D21 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D37 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D41 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035121 0.000000 -0.021520 2 6 0 -0.035421 -0.000000 1.478684 3 6 0 1.030011 0.000000 2.280476 4 6 0 1.043198 0.000000 3.749015 5 6 0 2.276145 0.000000 4.414333 6 6 0 2.348589 0.000000 5.802549 7 6 0 1.183964 -0.000000 6.560607 8 6 0 -0.051560 -0.000000 5.915032 9 6 0 -0.122140 -0.000000 4.530315 10 1 0 -1.093879 -0.000000 4.052130 11 1 0 -0.965669 -0.000000 6.497338 12 1 0 1.234605 -0.000000 7.642794 13 1 0 3.316055 0.000000 6.290898 14 1 0 3.190281 0.000000 3.830337 15 1 0 2.017904 0.000000 1.821959 16 1 0 -1.045146 -0.000000 1.875884 17 8 0 -1.302805 -0.000000 -0.522821 18 1 0 -1.274890 -0.000000 -1.484855 19 1 0 0.576011 0.886304 -0.378660 20 1 0 0.576011 -0.886304 -0.378660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501861 0.000000 3 C 2.507786 1.333423 0.000000 4 C 3.902967 2.513528 1.468598 0.000000 5 C 4.969806 3.736492 2.471071 1.401002 0.000000 6 C 6.266731 4.937542 3.760804 2.433321 1.390106 7 C 6.681634 5.226169 4.282899 2.815114 2.408185 8 C 5.937185 4.436378 3.792070 2.426958 2.769532 9 C 4.554551 3.052864 2.527693 1.403012 2.401088 10 H 4.227206 2.782618 2.765803 2.158466 3.389432 11 H 6.595232 5.104140 4.665261 3.404236 3.853345 12 H 7.757607 6.293585 5.366219 3.898481 3.392310 13 H 7.114152 5.864282 4.616220 3.409847 2.145440 14 H 4.979141 3.991920 2.658728 2.148623 1.084756 15 H 2.707368 2.081821 1.089114 2.159536 2.605204 16 H 2.183373 1.085040 2.114231 2.805316 4.180275 17 O 1.428758 2.369026 3.646986 4.873634 6.097899 18 H 1.964046 3.212296 4.414780 5.724240 6.885511 19 H 1.098019 2.146884 2.839482 4.247529 5.162245 20 H 1.098019 2.146884 2.839482 4.247529 5.162245 6 7 8 9 10 6 C 0.000000 7 C 1.389606 0.000000 8 C 2.402783 1.394018 0.000000 9 C 2.779044 2.414124 1.386514 0.000000 10 H 3.861936 3.388366 2.134674 1.083022 0.000000 11 H 3.386301 2.150564 1.083824 2.140261 2.448566 12 H 2.151153 1.083371 2.153922 3.395332 4.279568 13 H 1.083732 2.149083 3.388526 3.862750 4.945665 14 H 2.144310 3.388168 3.854281 3.385573 4.289897 15 H 3.994302 4.811470 4.586494 3.451809 3.828427 16 H 5.190004 5.188021 4.159559 2.810329 2.176792 17 O 7.303628 7.507261 6.558320 5.189235 4.579719 18 H 8.138542 8.412813 7.500324 6.124631 5.539943 19 H 6.491142 7.022006 6.386701 5.036963 4.817258 20 H 6.491142 7.022006 6.386701 5.036963 4.817258 11 12 13 14 15 11 H 0.000000 12 H 2.480580 0.000000 13 H 4.286698 2.481946 0.000000 14 H 4.938098 4.284797 2.463773 0.000000 15 H 5.546248 5.873301 4.653667 2.325522 0.000000 16 H 4.622137 6.201170 6.205838 4.664626 3.063524 17 O 7.028249 8.550772 8.231685 6.256022 4.065108 18 H 7.988180 9.466337 9.029901 6.941831 4.666638 19 H 7.102229 8.097099 7.264736 5.033449 2.776205 20 H 7.102229 8.097099 7.264736 5.033449 2.776205 16 17 18 19 20 16 H 0.000000 17 O 2.412503 0.000000 18 H 3.368582 0.962439 0.000000 19 H 2.914902 2.082371 2.331316 0.000000 20 H 2.914902 2.082371 2.331316 1.772608 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 1.787731 2.792604 0.000000 2 6 0 0.727212 1.729172 0.000000 3 6 0 0.977239 0.419400 0.000000 4 6 0 0.000000 -0.676859 0.000000 5 6 0 0.465790 -1.998163 0.000000 6 6 0 -0.413587 -3.074774 -0.000000 7 6 0 -1.785437 -2.853343 -0.000000 8 6 0 -2.266404 -1.544925 -0.000000 9 6 0 -1.387999 -0.472159 -0.000000 10 1 0 -1.786146 0.535023 -0.000000 11 1 0 -3.334633 -1.361728 -0.000000 12 1 0 -2.475275 -3.688696 -0.000000 13 1 0 -0.025435 -4.086610 0.000000 14 1 0 1.535175 -2.180128 0.000000 15 1 0 2.016904 0.094952 0.000000 16 1 0 -0.287408 2.113696 -0.000000 17 8 0 1.133972 4.063016 0.000000 18 1 0 1.801224 4.756604 0.000000 19 1 0 2.428273 2.693521 0.886304 20 1 0 2.428273 2.693521 -0.886304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018035 0.5562927 0.4966521 ********************************************************************** 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') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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 -- -19.13243 -10.22901 -10.18693 -10.17732 -10.17625 Alpha occ. eigenvalues -- -10.17578 -10.17567 -10.17496 -10.17439 -10.17427 Alpha occ. eigenvalues -- -1.03200 -0.86559 -0.80602 -0.75374 -0.75035 Alpha occ. eigenvalues -- -0.68121 -0.61882 -0.60319 -0.56417 -0.53463 Alpha occ. eigenvalues -- -0.50747 -0.47413 -0.46317 -0.45596 -0.44211 Alpha occ. eigenvalues -- -0.42462 -0.41776 -0.38254 -0.38068 -0.35956 Alpha occ. eigenvalues -- -0.34681 -0.34136 -0.31064 -0.28657 -0.25955 Alpha occ. eigenvalues -- -0.22577 Alpha virt. eigenvalues -- -0.04571 -0.01546 -0.00489 0.00525 0.01396 Alpha virt. eigenvalues -- 0.02675 0.02685 0.03383 0.04783 0.05063 Alpha virt. eigenvalues -- 0.05476 0.06187 0.06286 0.07376 0.08639 Alpha virt. eigenvalues -- 0.08871 0.09461 0.10074 0.11693 0.12181 Alpha virt. eigenvalues -- 0.12505 0.13968 0.14416 0.14923 0.15256 Alpha virt. eigenvalues -- 0.15382 0.16246 0.16591 0.16681 0.16722 Alpha virt. eigenvalues -- 0.17995 0.18370 0.18747 0.19193 0.20051 Alpha virt. eigenvalues -- 0.20271 0.20554 0.21216 0.21278 0.22018 Alpha virt. eigenvalues -- 0.22702 0.23096 0.23620 0.24253 0.24820 Alpha virt. eigenvalues -- 0.24939 0.26424 0.26869 0.27740 0.28173 Alpha virt. eigenvalues -- 0.28827 0.30114 0.31002 0.31525 0.32509 Alpha virt. eigenvalues -- 0.33475 0.34355 0.35666 0.37227 0.38792 Alpha virt. eigenvalues -- 0.42420 0.43183 0.44632 0.45768 0.46997 Alpha virt. eigenvalues -- 0.49421 0.50651 0.51194 0.51896 0.51968 Alpha virt. eigenvalues -- 0.52638 0.53253 0.53546 0.53627 0.54240 Alpha virt. eigenvalues -- 0.54397 0.55605 0.57270 0.59254 0.59765 Alpha virt. eigenvalues -- 0.60650 0.60924 0.61318 0.62375 0.63833 Alpha virt. eigenvalues -- 0.64100 0.64380 0.64690 0.65982 0.66846 Alpha virt. eigenvalues -- 0.68035 0.69191 0.70468 0.70606 0.71197 Alpha virt. eigenvalues -- 0.73301 0.74730 0.76532 0.76891 0.77081 Alpha virt. eigenvalues -- 0.78223 0.79714 0.80408 0.81176 0.82773 Alpha virt. eigenvalues -- 0.82864 0.83953 0.84173 0.85349 0.86145 Alpha virt. eigenvalues -- 0.86940 0.88020 0.91263 0.94209 0.97658 Alpha virt. eigenvalues -- 0.99191 0.99481 1.02753 1.03453 1.04078 Alpha virt. eigenvalues -- 1.05681 1.09110 1.10216 1.12617 1.12704 Alpha virt. eigenvalues -- 1.13387 1.16183 1.17832 1.19249 1.19334 Alpha virt. eigenvalues -- 1.21007 1.22467 1.24345 1.25264 1.26871 Alpha virt. eigenvalues -- 1.29753 1.31698 1.32949 1.33779 1.34625 Alpha virt. eigenvalues -- 1.35167 1.36383 1.37030 1.39806 1.42911 Alpha virt. eigenvalues -- 1.47376 1.48130 1.50674 1.51472 1.53326 Alpha virt. eigenvalues -- 1.54073 1.56289 1.57268 1.60018 1.60079 Alpha virt. eigenvalues -- 1.61623 1.62449 1.67157 1.69597 1.72114 Alpha virt. eigenvalues -- 1.74152 1.75474 1.77394 1.78269 1.85999 Alpha virt. eigenvalues -- 1.86480 1.90247 1.93210 1.96922 1.97411 Alpha virt. eigenvalues -- 2.01665 2.07255 2.09407 2.11252 2.14655 Alpha virt. eigenvalues -- 2.18354 2.22292 2.24740 2.26938 2.29873 Alpha virt. eigenvalues -- 2.33662 2.34739 2.35578 2.37561 2.42530 Alpha virt. eigenvalues -- 2.52058 2.55606 2.60274 2.63471 2.63949 Alpha virt. eigenvalues -- 2.66713 2.67232 2.67445 2.69375 2.73438 Alpha virt. eigenvalues -- 2.74720 2.76368 2.76767 2.77943 2.79750 Alpha virt. eigenvalues -- 2.82221 2.83261 2.84272 2.84469 2.85183 Alpha virt. eigenvalues -- 2.92631 2.92873 2.97453 2.98217 3.00464 Alpha virt. eigenvalues -- 3.05609 3.09168 3.10267 3.12456 3.13369 Alpha virt. eigenvalues -- 3.14254 3.18036 3.18276 3.22693 3.23356 Alpha virt. eigenvalues -- 3.24752 3.28148 3.30088 3.30188 3.30410 Alpha virt. eigenvalues -- 3.32152 3.33145 3.34547 3.38756 3.39814 Alpha virt. eigenvalues -- 3.43437 3.45279 3.46433 3.48672 3.50160 Alpha virt. eigenvalues -- 3.50345 3.53282 3.54518 3.55930 3.57632 Alpha virt. eigenvalues -- 3.59285 3.59913 3.61712 3.63181 3.63414 Alpha virt. eigenvalues -- 3.66612 3.69342 3.70061 3.72581 3.73146 Alpha virt. eigenvalues -- 3.74043 3.75954 3.76267 3.77381 3.83766 Alpha virt. eigenvalues -- 3.85618 3.87748 3.91129 3.92398 3.94312 Alpha virt. eigenvalues -- 3.95179 3.97484 4.00220 4.07852 4.12636 Alpha virt. eigenvalues -- 4.16240 4.18210 4.26407 4.41782 4.54646 Alpha virt. eigenvalues -- 4.58027 4.66071 4.79765 4.82685 5.00799 Alpha virt. eigenvalues -- 5.11600 5.30299 5.40907 5.85472 6.86793 Alpha virt. eigenvalues -- 7.00052 7.00426 7.15408 7.32929 23.67125 Alpha virt. eigenvalues -- 23.84357 23.95103 24.01122 24.03873 24.08759 Alpha virt. eigenvalues -- 24.13982 24.15247 24.28335 49.95200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.400291 -0.637298 -0.230792 -0.018458 -0.239618 0.032461 2 C -0.637298 6.760029 -0.367971 0.209394 -0.691722 0.009760 3 C -0.230792 -0.367971 7.479728 -1.812838 2.027285 -0.597079 4 C -0.018458 0.209394 -1.812838 7.271941 -1.960664 0.846118 5 C -0.239618 -0.691722 2.027285 -1.960664 8.459838 -0.920223 6 C 0.032461 0.009760 -0.597079 0.846118 -0.920223 5.948889 7 C -0.005551 -0.028061 0.092114 -0.390703 0.294428 0.292698 8 C -0.013662 0.069422 0.117904 -0.010741 -0.268625 0.225363 9 C 0.166598 0.419377 -0.946011 1.007583 -1.044657 0.081450 10 H -0.003115 -0.003359 -0.010443 -0.043468 0.025916 -0.007837 11 H 0.000112 0.002292 -0.008020 0.034899 -0.010733 0.025311 12 H 0.000018 0.000095 0.000143 -0.004797 0.029992 -0.075562 13 H -0.000056 -0.000210 0.006185 0.011314 -0.019729 0.392885 14 H 0.000302 0.000307 0.024447 -0.124221 0.454634 -0.049364 15 H -0.017484 -0.091160 0.464667 -0.098663 0.035255 0.018931 16 H -0.013373 0.357948 -0.007366 -0.026998 0.003181 0.002878 17 O -0.276794 0.478475 -0.071093 0.022045 0.000142 -0.000230 18 H 0.197724 -0.186608 0.010273 -0.002294 -0.001089 0.000093 19 H 0.424773 -0.048441 -0.011329 -0.000160 0.000205 0.000412 20 H 0.424773 -0.048441 -0.011329 -0.000160 0.000205 0.000412 7 8 9 10 11 12 1 C -0.005551 -0.013662 0.166598 -0.003115 0.000112 0.000018 2 C -0.028061 0.069422 0.419377 -0.003359 0.002292 0.000095 3 C 0.092114 0.117904 -0.946011 -0.010443 -0.008020 0.000143 4 C -0.390703 -0.010741 1.007583 -0.043468 0.034899 -0.004797 5 C 0.294428 -0.268625 -1.044657 0.025916 -0.010733 0.029992 6 C 0.292698 0.225363 0.081450 -0.007837 0.025311 -0.075562 7 C 5.050541 0.284952 0.120177 0.023164 -0.073357 0.435072 8 C 0.284952 6.247413 -0.566143 -0.093377 0.395744 -0.076028 9 C 0.120177 -0.566143 6.767773 0.435248 -0.031125 0.027140 10 H 0.023164 -0.093377 0.435248 0.599441 -0.006518 -0.000430 11 H -0.073357 0.395744 -0.031125 -0.006518 0.593796 -0.005605 12 H 0.435072 -0.076028 0.027140 -0.000430 -0.005605 0.593194 13 H -0.065665 0.020923 -0.010669 0.000114 -0.000429 -0.005794 14 H 0.025953 -0.005778 -0.000529 -0.000495 0.000104 -0.000423 15 H 0.000602 -0.000544 -0.011176 -0.000080 0.000029 -0.000003 16 H -0.001348 0.004360 -0.004916 0.004677 0.000035 -0.000001 17 O -0.000036 -0.000052 -0.003386 -0.000190 0.000000 0.000000 18 H -0.000014 0.000043 0.000786 0.000002 -0.000000 0.000000 19 H -0.000069 -0.000050 0.000188 0.000005 0.000000 -0.000000 20 H -0.000069 -0.000050 0.000188 0.000005 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000056 0.000302 -0.017484 -0.013373 -0.276794 0.197724 2 C -0.000210 0.000307 -0.091160 0.357948 0.478475 -0.186608 3 C 0.006185 0.024447 0.464667 -0.007366 -0.071093 0.010273 4 C 0.011314 -0.124221 -0.098663 -0.026998 0.022045 -0.002294 5 C -0.019729 0.454634 0.035255 0.003181 0.000142 -0.001089 6 C 0.392885 -0.049364 0.018931 0.002878 -0.000230 0.000093 7 C -0.065665 0.025953 0.000602 -0.001348 -0.000036 -0.000014 8 C 0.020923 -0.005778 -0.000544 0.004360 -0.000052 0.000043 9 C -0.010669 -0.000529 -0.011176 -0.004916 -0.003386 0.000786 10 H 0.000114 -0.000495 -0.000080 0.004677 -0.000190 0.000002 11 H -0.000429 0.000104 0.000029 0.000035 0.000000 -0.000000 12 H -0.005794 -0.000423 -0.000003 -0.000001 0.000000 0.000000 13 H 0.594917 -0.006511 -0.000052 0.000000 0.000000 -0.000000 14 H -0.006511 0.593443 0.007323 0.000077 0.000002 0.000000 15 H -0.000052 0.007323 0.608475 0.008049 -0.000082 -0.000097 16 H 0.000000 0.000077 0.008049 0.565414 0.011992 -0.001573 17 O 0.000000 0.000002 -0.000082 0.011992 8.152295 0.196945 18 H -0.000000 0.000000 -0.000097 -0.001573 0.196945 0.538936 19 H 0.000000 -0.000002 0.002234 0.003737 -0.042957 -0.007741 20 H 0.000000 -0.000002 0.002234 0.003737 -0.042957 -0.007741 19 20 1 C 0.424773 0.424773 2 C -0.048441 -0.048441 3 C -0.011329 -0.011329 4 C -0.000160 -0.000160 5 C 0.000205 0.000205 6 C 0.000412 0.000412 7 C -0.000069 -0.000069 8 C -0.000050 -0.000050 9 C 0.000188 0.000188 10 H 0.000005 0.000005 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H -0.000002 -0.000002 15 H 0.002234 0.002234 16 H 0.003737 0.003737 17 O -0.042957 -0.042957 18 H -0.007741 -0.007741 19 H 0.625187 -0.064736 20 H -0.064736 0.625187 Mulliken charges: 1 1 C -0.190850 2 C -0.203825 3 C -0.148475 4 C 1.090871 5 C -0.174018 6 C -0.227367 7 C -0.054827 8 C -0.331075 9 C -0.407893 10 H 0.080741 11 H 0.083464 12 H 0.082990 13 H 0.082778 14 H 0.080732 15 H 0.071542 16 H 0.089490 17 O -0.424119 18 H 0.262356 19 H 0.118743 20 H 0.118743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046636 2 C -0.114336 3 C -0.076933 4 C 1.090871 5 C -0.093286 6 C -0.144589 7 C 0.028163 8 C -0.247611 9 C -0.327152 17 O -0.161764 Electronic spatial extent (au): = 2162.3095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6922 Y= 0.0896 Z= 0.0000 Tot= 1.6945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9534 YY= -53.7828 ZZ= -65.1091 XY= 7.4288 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3284 YY= 2.4990 ZZ= -8.8274 XY= 7.4288 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5545 YYY= 26.4161 ZZZ= -0.0000 XYY= 35.8771 XXY= 23.4494 XXZ= 0.0000 XZZ= 5.9280 YZZ= 11.9781 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.3825 YYYY= -1774.2494 ZZZZ= -83.4569 XXXY= -326.6876 XXXZ= 0.0000 YYYX= -191.6602 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -345.9525 XXZZ= -150.2756 YYZZ= -385.9453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -138.0129 N-N= 4.605167635425D+02 E-N=-1.908393015497D+03 KE= 4.225125040102D+02 Symmetry A' KE= 4.072730232068D+02 Symmetry A" KE= 1.523948080340D+01 B after Tr= -0.009293 -0.000000 0.004851 Rot= 0.999999 0.000000 -0.001522 0.000000 Ang= -0.17 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,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,3,D13,0 O,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.50186121 B2=1.33342264 B3=1.46859769 B4=1.40100193 B5=1.39010572 B6=1.38960553 B7=1.39401785 B8=1.40301245 B9=1.08302194 B10=1.08382424 B11=1.08337072 B12=1.08373213 B13=1.08475581 B14=1.08911431 B15=1.08504049 B16=1.42875791 B17=0.96243886 B18=1.09801919 B19=1.09801919 A1=124.27120509 A2=127.47783187 A3=118.86648579 A4=121.33928819 A5=120.0729353 A6=119.35220978 A7=117.80812017 A8=119.95868353 A9=119.58003411 A10=120.38099158 A11=120.15646022 A12=119.58515837 A13=114.38324745 A14=114.16555589 A15=107.84806634 A16=108.87814931 A17=110.36730899 A18=110.36730899 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. D15=180. D16=-59.43068952 D17=59.43068952 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O1\ESSELMAN\22-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O cinnamyl alcohol\\0,1 \C,0.035121284,0.,-0.0215201007\C,-0.035420539,0.,1.4786835377\C,1.030 0111485,0.,2.280476064\C,1.0431979593,0.,3.7490145542\C,2.2761450099,0 .,4.4143325171\C,2.3485893006,0.,5.8025492608\C,1.1839640624,0.,6.5606 070397\C,-0.0515595549,0.,5.9150319902\C,-0.1221401953,0.,4.5303153404 \H,-1.0938786286,0.,4.0521302885\H,-0.9656685636,0.,6.4973375037\H,1.2 346053747,0.,7.6427935195\H,3.31605539,0.,6.2908982059\H,3.1902811907, 0.,3.830337465\H,2.0179039846,0.,1.8219591791\H,-1.0451457456,0.,1.875 8835739\O,-1.3028049756,0.,-0.5228209014\H,-1.2748899355,0.,-1.4848548 494\H,0.5760112244,0.8863041314,-0.3786604207\H,0.5760112244,-0.886304 1314,-0.3786604207\\Version=ES64L-G16RevC.01\State=1-A'\HF=-424.304472 7\RMSD=3.291e-09\RMSF=1.746e-05\Dipole=0.4692574,0.,-0.4735652\Quadrup ole=-2.0783857,-6.5629319,8.6413175,0.,-1.9502302,0.\PG=CS [SG(C9H8O1) ,X(H2)]\\@ The archive entry for this job was punched. IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 38 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 26.9 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 17:49:56 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262194/Gau-127593.chk" ----------------------- C9H10O cinnamyl alcohol ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.035121284,0.,-0.0215201007 C,0,-0.035420539,0.,1.4786835377 C,0,1.0300111485,0.,2.280476064 C,0,1.0431979593,0.,3.7490145542 C,0,2.2761450099,0.,4.4143325171 C,0,2.3485893006,0.,5.8025492608 C,0,1.1839640624,0.,6.5606070397 C,0,-0.0515595549,0.,5.9150319902 C,0,-0.1221401953,0.,4.5303153404 H,0,-1.0938786286,0.,4.0521302885 H,0,-0.9656685636,0.,6.4973375037 H,0,1.2346053747,0.,7.6427935195 H,0,3.31605539,0.,6.2908982059 H,0,3.1902811907,0.,3.830337465 H,0,2.0179039846,0.,1.8219591791 H,0,-1.0451457456,0.,1.8758835739 O,0,-1.3028049756,0.,-0.5228209014 H,0,-1.2748899355,0.,-1.4848548494 H,0,0.5760112244,0.8863041314,-0.3786604207 H,0,0.5760112244,-0.8863041314,-0.3786604207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4288 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.085 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4686 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.401 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.403 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3901 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0848 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3896 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.394 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3865 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.083 calculate D2E/DX2 analytically ! ! R20 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 107.8481 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.3673 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.3673 calculate D2E/DX2 analytically ! ! A4 A(17,1,19) 110.3141 calculate D2E/DX2 analytically ! ! A5 A(17,1,20) 110.3141 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.6435 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.2712 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 114.1656 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 121.5632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.4778 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 118.1389 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.3832 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.8665 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.3254 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.8081 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3393 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.0756 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.5852 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0729 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.7706 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.1565 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3522 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.381 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.2668 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.5055 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.9145 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.58 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.922 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.9587 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.1194 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 108.8781 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -59.4307 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,16) 120.5693 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 59.4307 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,16) -120.5693 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) 180.0 calculate D2E/DX2 analytically ! ! D8 D(19,1,17,18) 59.3973 calculate D2E/DX2 analytically ! ! D9 D(20,1,17,18) -59.3973 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D33 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035121 0.000000 -0.021520 2 6 0 -0.035421 -0.000000 1.478684 3 6 0 1.030011 0.000000 2.280476 4 6 0 1.043198 0.000000 3.749015 5 6 0 2.276145 0.000000 4.414333 6 6 0 2.348589 0.000000 5.802549 7 6 0 1.183964 -0.000000 6.560607 8 6 0 -0.051560 -0.000000 5.915032 9 6 0 -0.122140 -0.000000 4.530315 10 1 0 -1.093879 -0.000000 4.052130 11 1 0 -0.965669 -0.000000 6.497338 12 1 0 1.234605 -0.000000 7.642794 13 1 0 3.316055 0.000000 6.290898 14 1 0 3.190281 0.000000 3.830337 15 1 0 2.017904 0.000000 1.821959 16 1 0 -1.045146 -0.000000 1.875884 17 8 0 -1.302805 -0.000000 -0.522821 18 1 0 -1.274890 -0.000000 -1.484855 19 1 0 0.576011 0.886304 -0.378660 20 1 0 0.576011 -0.886304 -0.378660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501861 0.000000 3 C 2.507786 1.333423 0.000000 4 C 3.902967 2.513528 1.468598 0.000000 5 C 4.969806 3.736492 2.471071 1.401002 0.000000 6 C 6.266731 4.937542 3.760804 2.433321 1.390106 7 C 6.681634 5.226169 4.282899 2.815114 2.408185 8 C 5.937185 4.436378 3.792070 2.426958 2.769532 9 C 4.554551 3.052864 2.527693 1.403012 2.401088 10 H 4.227206 2.782618 2.765803 2.158466 3.389432 11 H 6.595232 5.104140 4.665261 3.404236 3.853345 12 H 7.757607 6.293585 5.366219 3.898481 3.392310 13 H 7.114152 5.864282 4.616220 3.409847 2.145440 14 H 4.979141 3.991920 2.658728 2.148623 1.084756 15 H 2.707368 2.081821 1.089114 2.159536 2.605204 16 H 2.183373 1.085040 2.114231 2.805316 4.180275 17 O 1.428758 2.369026 3.646986 4.873634 6.097899 18 H 1.964046 3.212296 4.414780 5.724240 6.885511 19 H 1.098019 2.146884 2.839482 4.247529 5.162245 20 H 1.098019 2.146884 2.839482 4.247529 5.162245 6 7 8 9 10 6 C 0.000000 7 C 1.389606 0.000000 8 C 2.402783 1.394018 0.000000 9 C 2.779044 2.414124 1.386514 0.000000 10 H 3.861936 3.388366 2.134674 1.083022 0.000000 11 H 3.386301 2.150564 1.083824 2.140261 2.448566 12 H 2.151153 1.083371 2.153922 3.395332 4.279568 13 H 1.083732 2.149083 3.388526 3.862750 4.945665 14 H 2.144310 3.388168 3.854281 3.385573 4.289897 15 H 3.994302 4.811470 4.586494 3.451809 3.828427 16 H 5.190004 5.188021 4.159559 2.810329 2.176792 17 O 7.303628 7.507261 6.558320 5.189235 4.579719 18 H 8.138542 8.412813 7.500324 6.124631 5.539943 19 H 6.491142 7.022006 6.386701 5.036963 4.817258 20 H 6.491142 7.022006 6.386701 5.036963 4.817258 11 12 13 14 15 11 H 0.000000 12 H 2.480580 0.000000 13 H 4.286698 2.481946 0.000000 14 H 4.938098 4.284797 2.463773 0.000000 15 H 5.546248 5.873301 4.653667 2.325522 0.000000 16 H 4.622137 6.201170 6.205838 4.664626 3.063524 17 O 7.028249 8.550772 8.231685 6.256022 4.065108 18 H 7.988180 9.466337 9.029901 6.941831 4.666638 19 H 7.102229 8.097099 7.264736 5.033449 2.776205 20 H 7.102229 8.097099 7.264736 5.033449 2.776205 16 17 18 19 20 16 H 0.000000 17 O 2.412503 0.000000 18 H 3.368582 0.962439 0.000000 19 H 2.914902 2.082371 2.331316 0.000000 20 H 2.914902 2.082371 2.331316 1.772608 0.000000 Stoichiometry C9H10O Framework group CS[SG(C9H8O),X(H2)] Deg. of freedom 36 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 1.787731 2.792604 -0.000000 2 6 0 0.727212 1.729172 -0.000000 3 6 0 0.977239 0.419400 -0.000000 4 6 0 0.000000 -0.676859 0.000000 5 6 0 0.465790 -1.998163 0.000000 6 6 0 -0.413587 -3.074774 0.000000 7 6 0 -1.785437 -2.853343 0.000000 8 6 0 -2.266404 -1.544925 0.000000 9 6 0 -1.387999 -0.472159 0.000000 10 1 0 -1.786146 0.535023 -0.000000 11 1 0 -3.334633 -1.361728 0.000000 12 1 0 -2.475275 -3.688696 0.000000 13 1 0 -0.025435 -4.086610 0.000000 14 1 0 1.535175 -2.180128 0.000000 15 1 0 2.016904 0.094952 -0.000000 16 1 0 -0.287408 2.113696 -0.000000 17 8 0 1.133972 4.063016 -0.000000 18 1 0 1.801224 4.756604 -0.000000 19 1 0 2.428273 2.693521 0.886304 20 1 0 2.428273 2.693521 -0.886304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018035 0.5562927 0.4966521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 94 symmetry adapted cartesian basis functions of A" symmetry. There are 236 symmetry adapted basis functions of A' symmetry. There are 94 symmetry adapted basis functions of A" symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 460.5167635425 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 330 RedAO= T EigKep= 1.22D-06 NBF= 236 94 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 236 94 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262194/Gau-127593.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') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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) = -424.304472745 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 330 NBasis= 330 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 330 NOA= 36 NOB= 36 NVA= 294 NVB= 294 **** Warning!!: The largest alpha MO coefficient is 0.27896655D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2263529448. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 1.76D-14 1.67D-09 XBig12= 2.12D+02 8.58D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.76D-14 1.67D-09 XBig12= 4.41D+01 1.02D+00. 60 vectors produced by pass 2 Test12= 1.76D-14 1.67D-09 XBig12= 5.71D-01 8.32D-02. 60 vectors produced by pass 3 Test12= 1.76D-14 1.67D-09 XBig12= 1.71D-03 3.99D-03. 60 vectors produced by pass 4 Test12= 1.76D-14 1.67D-09 XBig12= 2.96D-06 1.92D-04. 55 vectors produced by pass 5 Test12= 1.76D-14 1.67D-09 XBig12= 3.78D-09 6.85D-06. 17 vectors produced by pass 6 Test12= 1.76D-14 1.67D-09 XBig12= 5.67D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 1.76D-14 1.67D-09 XBig12= 6.88D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 375 with 60 vectors. Isotropic polarizability for W= 0.000000 118.27 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') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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 -- -19.13243 -10.22901 -10.18693 -10.17732 -10.17625 Alpha occ. eigenvalues -- -10.17578 -10.17567 -10.17496 -10.17439 -10.17427 Alpha occ. eigenvalues -- -1.03200 -0.86559 -0.80602 -0.75374 -0.75035 Alpha occ. eigenvalues -- -0.68121 -0.61882 -0.60319 -0.56417 -0.53463 Alpha occ. eigenvalues -- -0.50747 -0.47413 -0.46317 -0.45596 -0.44211 Alpha occ. eigenvalues -- -0.42462 -0.41776 -0.38254 -0.38068 -0.35956 Alpha occ. eigenvalues -- -0.34681 -0.34136 -0.31064 -0.28657 -0.25955 Alpha occ. eigenvalues -- -0.22577 Alpha virt. eigenvalues -- -0.04571 -0.01546 -0.00489 0.00525 0.01396 Alpha virt. eigenvalues -- 0.02675 0.02685 0.03383 0.04783 0.05063 Alpha virt. eigenvalues -- 0.05476 0.06187 0.06286 0.07376 0.08639 Alpha virt. eigenvalues -- 0.08871 0.09461 0.10074 0.11693 0.12181 Alpha virt. eigenvalues -- 0.12505 0.13968 0.14416 0.14923 0.15256 Alpha virt. eigenvalues -- 0.15382 0.16246 0.16591 0.16681 0.16722 Alpha virt. eigenvalues -- 0.17995 0.18370 0.18747 0.19193 0.20051 Alpha virt. eigenvalues -- 0.20271 0.20554 0.21216 0.21278 0.22018 Alpha virt. eigenvalues -- 0.22702 0.23096 0.23620 0.24253 0.24820 Alpha virt. eigenvalues -- 0.24939 0.26424 0.26869 0.27740 0.28173 Alpha virt. eigenvalues -- 0.28827 0.30114 0.31002 0.31525 0.32509 Alpha virt. eigenvalues -- 0.33475 0.34355 0.35666 0.37227 0.38792 Alpha virt. eigenvalues -- 0.42420 0.43183 0.44632 0.45768 0.46997 Alpha virt. eigenvalues -- 0.49421 0.50651 0.51194 0.51896 0.51968 Alpha virt. eigenvalues -- 0.52638 0.53253 0.53546 0.53627 0.54240 Alpha virt. eigenvalues -- 0.54397 0.55605 0.57270 0.59254 0.59765 Alpha virt. eigenvalues -- 0.60650 0.60924 0.61318 0.62375 0.63833 Alpha virt. eigenvalues -- 0.64100 0.64380 0.64690 0.65982 0.66846 Alpha virt. eigenvalues -- 0.68035 0.69191 0.70468 0.70606 0.71197 Alpha virt. eigenvalues -- 0.73301 0.74730 0.76532 0.76891 0.77081 Alpha virt. eigenvalues -- 0.78223 0.79714 0.80408 0.81176 0.82773 Alpha virt. eigenvalues -- 0.82864 0.83953 0.84173 0.85349 0.86145 Alpha virt. eigenvalues -- 0.86940 0.88020 0.91263 0.94209 0.97658 Alpha virt. eigenvalues -- 0.99191 0.99481 1.02753 1.03453 1.04078 Alpha virt. eigenvalues -- 1.05681 1.09110 1.10215 1.12617 1.12704 Alpha virt. eigenvalues -- 1.13387 1.16183 1.17832 1.19249 1.19334 Alpha virt. eigenvalues -- 1.21007 1.22467 1.24345 1.25264 1.26871 Alpha virt. eigenvalues -- 1.29753 1.31698 1.32949 1.33779 1.34625 Alpha virt. eigenvalues -- 1.35167 1.36383 1.37030 1.39806 1.42911 Alpha virt. eigenvalues -- 1.47376 1.48130 1.50674 1.51472 1.53326 Alpha virt. eigenvalues -- 1.54073 1.56289 1.57268 1.60018 1.60079 Alpha virt. eigenvalues -- 1.61623 1.62449 1.67157 1.69597 1.72114 Alpha virt. eigenvalues -- 1.74152 1.75474 1.77394 1.78269 1.85999 Alpha virt. eigenvalues -- 1.86480 1.90247 1.93210 1.96922 1.97411 Alpha virt. eigenvalues -- 2.01665 2.07255 2.09407 2.11252 2.14655 Alpha virt. eigenvalues -- 2.18354 2.22292 2.24740 2.26938 2.29873 Alpha virt. eigenvalues -- 2.33662 2.34739 2.35578 2.37561 2.42530 Alpha virt. eigenvalues -- 2.52058 2.55606 2.60274 2.63471 2.63949 Alpha virt. eigenvalues -- 2.66713 2.67232 2.67445 2.69375 2.73438 Alpha virt. eigenvalues -- 2.74720 2.76368 2.76767 2.77943 2.79750 Alpha virt. eigenvalues -- 2.82221 2.83261 2.84272 2.84469 2.85183 Alpha virt. eigenvalues -- 2.92631 2.92873 2.97453 2.98217 3.00464 Alpha virt. eigenvalues -- 3.05609 3.09168 3.10267 3.12456 3.13369 Alpha virt. eigenvalues -- 3.14254 3.18036 3.18276 3.22693 3.23356 Alpha virt. eigenvalues -- 3.24752 3.28148 3.30088 3.30188 3.30410 Alpha virt. eigenvalues -- 3.32152 3.33145 3.34547 3.38756 3.39814 Alpha virt. eigenvalues -- 3.43437 3.45279 3.46433 3.48672 3.50160 Alpha virt. eigenvalues -- 3.50345 3.53282 3.54518 3.55930 3.57632 Alpha virt. eigenvalues -- 3.59285 3.59913 3.61712 3.63181 3.63414 Alpha virt. eigenvalues -- 3.66612 3.69342 3.70061 3.72581 3.73146 Alpha virt. eigenvalues -- 3.74043 3.75954 3.76267 3.77381 3.83766 Alpha virt. eigenvalues -- 3.85618 3.87748 3.91129 3.92398 3.94312 Alpha virt. eigenvalues -- 3.95179 3.97484 4.00220 4.07852 4.12636 Alpha virt. eigenvalues -- 4.16240 4.18210 4.26407 4.41782 4.54646 Alpha virt. eigenvalues -- 4.58027 4.66071 4.79765 4.82685 5.00799 Alpha virt. eigenvalues -- 5.11600 5.30299 5.40907 5.85472 6.86793 Alpha virt. eigenvalues -- 7.00052 7.00426 7.15408 7.32929 23.67125 Alpha virt. eigenvalues -- 23.84357 23.95103 24.01122 24.03873 24.08759 Alpha virt. eigenvalues -- 24.13982 24.15247 24.28335 49.95200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.400291 -0.637298 -0.230792 -0.018458 -0.239618 0.032461 2 C -0.637298 6.760030 -0.367971 0.209394 -0.691722 0.009760 3 C -0.230792 -0.367971 7.479728 -1.812838 2.027285 -0.597079 4 C -0.018458 0.209394 -1.812838 7.271942 -1.960664 0.846118 5 C -0.239618 -0.691722 2.027285 -1.960664 8.459838 -0.920223 6 C 0.032461 0.009760 -0.597079 0.846118 -0.920223 5.948889 7 C -0.005551 -0.028061 0.092115 -0.390703 0.294428 0.292698 8 C -0.013662 0.069422 0.117904 -0.010741 -0.268625 0.225363 9 C 0.166598 0.419377 -0.946011 1.007583 -1.044657 0.081450 10 H -0.003115 -0.003359 -0.010443 -0.043468 0.025916 -0.007837 11 H 0.000112 0.002292 -0.008020 0.034899 -0.010733 0.025311 12 H 0.000018 0.000095 0.000143 -0.004797 0.029992 -0.075562 13 H -0.000056 -0.000210 0.006185 0.011314 -0.019729 0.392885 14 H 0.000302 0.000307 0.024447 -0.124221 0.454634 -0.049364 15 H -0.017485 -0.091160 0.464667 -0.098663 0.035255 0.018931 16 H -0.013373 0.357948 -0.007366 -0.026998 0.003181 0.002878 17 O -0.276794 0.478475 -0.071093 0.022045 0.000142 -0.000230 18 H 0.197724 -0.186608 0.010273 -0.002294 -0.001089 0.000093 19 H 0.424773 -0.048441 -0.011329 -0.000160 0.000205 0.000412 20 H 0.424773 -0.048441 -0.011329 -0.000160 0.000205 0.000412 7 8 9 10 11 12 1 C -0.005551 -0.013662 0.166598 -0.003115 0.000112 0.000018 2 C -0.028061 0.069422 0.419377 -0.003359 0.002292 0.000095 3 C 0.092115 0.117904 -0.946011 -0.010443 -0.008020 0.000143 4 C -0.390703 -0.010741 1.007583 -0.043468 0.034899 -0.004797 5 C 0.294428 -0.268625 -1.044657 0.025916 -0.010733 0.029992 6 C 0.292698 0.225363 0.081450 -0.007837 0.025311 -0.075562 7 C 5.050541 0.284952 0.120177 0.023164 -0.073357 0.435072 8 C 0.284952 6.247413 -0.566143 -0.093377 0.395744 -0.076028 9 C 0.120177 -0.566143 6.767773 0.435248 -0.031125 0.027140 10 H 0.023164 -0.093377 0.435248 0.599441 -0.006518 -0.000430 11 H -0.073357 0.395744 -0.031125 -0.006518 0.593796 -0.005605 12 H 0.435072 -0.076028 0.027140 -0.000430 -0.005605 0.593194 13 H -0.065665 0.020923 -0.010669 0.000114 -0.000429 -0.005794 14 H 0.025953 -0.005778 -0.000529 -0.000495 0.000104 -0.000423 15 H 0.000602 -0.000544 -0.011176 -0.000080 0.000029 -0.000003 16 H -0.001348 0.004360 -0.004916 0.004677 0.000035 -0.000001 17 O -0.000036 -0.000052 -0.003386 -0.000190 0.000000 0.000000 18 H -0.000014 0.000043 0.000786 0.000002 -0.000000 0.000000 19 H -0.000069 -0.000050 0.000188 0.000005 0.000000 -0.000000 20 H -0.000069 -0.000050 0.000188 0.000005 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000056 0.000302 -0.017485 -0.013373 -0.276794 0.197724 2 C -0.000210 0.000307 -0.091160 0.357948 0.478475 -0.186608 3 C 0.006185 0.024447 0.464667 -0.007366 -0.071093 0.010273 4 C 0.011314 -0.124221 -0.098663 -0.026998 0.022045 -0.002294 5 C -0.019729 0.454634 0.035255 0.003181 0.000142 -0.001089 6 C 0.392885 -0.049364 0.018931 0.002878 -0.000230 0.000093 7 C -0.065665 0.025953 0.000602 -0.001348 -0.000036 -0.000014 8 C 0.020923 -0.005778 -0.000544 0.004360 -0.000052 0.000043 9 C -0.010669 -0.000529 -0.011176 -0.004916 -0.003386 0.000786 10 H 0.000114 -0.000495 -0.000080 0.004677 -0.000190 0.000002 11 H -0.000429 0.000104 0.000029 0.000035 0.000000 -0.000000 12 H -0.005794 -0.000423 -0.000003 -0.000001 0.000000 0.000000 13 H 0.594917 -0.006511 -0.000052 0.000000 0.000000 -0.000000 14 H -0.006511 0.593443 0.007323 0.000077 0.000002 0.000000 15 H -0.000052 0.007323 0.608475 0.008049 -0.000082 -0.000097 16 H 0.000000 0.000077 0.008049 0.565413 0.011992 -0.001573 17 O 0.000000 0.000002 -0.000082 0.011992 8.152294 0.196945 18 H -0.000000 0.000000 -0.000097 -0.001573 0.196945 0.538936 19 H 0.000000 -0.000002 0.002234 0.003737 -0.042957 -0.007741 20 H 0.000000 -0.000002 0.002234 0.003737 -0.042957 -0.007741 19 20 1 C 0.424773 0.424773 2 C -0.048441 -0.048441 3 C -0.011329 -0.011329 4 C -0.000160 -0.000160 5 C 0.000205 0.000205 6 C 0.000412 0.000412 7 C -0.000069 -0.000069 8 C -0.000050 -0.000050 9 C 0.000188 0.000188 10 H 0.000005 0.000005 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H -0.000002 -0.000002 15 H 0.002234 0.002234 16 H 0.003737 0.003737 17 O -0.042957 -0.042957 18 H -0.007741 -0.007741 19 H 0.625187 -0.064736 20 H -0.064736 0.625187 Mulliken charges: 1 1 C -0.190850 2 C -0.203826 3 C -0.148475 4 C 1.090871 5 C -0.174019 6 C -0.227367 7 C -0.054827 8 C -0.331075 9 C -0.407893 10 H 0.080741 11 H 0.083464 12 H 0.082990 13 H 0.082778 14 H 0.080732 15 H 0.071542 16 H 0.089490 17 O -0.424119 18 H 0.262356 19 H 0.118743 20 H 0.118743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046636 2 C -0.114336 3 C -0.076933 4 C 1.090871 5 C -0.093287 6 C -0.144589 7 C 0.028163 8 C -0.247610 9 C -0.327152 17 O -0.161763 APT charges: 1 1 C 0.546935 2 C -0.037966 3 C 0.021439 4 C 0.093017 5 C -0.082019 6 C 0.001160 7 C -0.080165 8 C -0.016240 9 C -0.082041 10 H 0.038743 11 H 0.026223 12 H 0.031494 13 H 0.025915 14 H 0.030516 15 H 0.006753 16 H 0.044147 17 O -0.636160 18 H 0.257200 19 H -0.094476 20 H -0.094476 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357984 2 C 0.006181 3 C 0.028192 4 C 0.093017 5 C -0.051503 6 C 0.027074 7 C -0.048670 8 C 0.009983 9 C -0.043298 17 O -0.378960 Electronic spatial extent (au): = 2162.3095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6922 Y= 0.0896 Z= 0.0000 Tot= 1.6945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9533 YY= -53.7828 ZZ= -65.1091 XY= 7.4288 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3284 YY= 2.4990 ZZ= -8.8274 XY= 7.4288 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5545 YYY= 26.4162 ZZZ= 0.0000 XYY= 35.8771 XXY= 23.4494 XXZ= 0.0000 XZZ= 5.9280 YZZ= 11.9781 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.3825 YYYY= -1774.2493 ZZZZ= -83.4569 XXXY= -326.6876 XXXZ= 0.0000 YYYX= -191.6601 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -345.9524 XXZZ= -150.2756 YYZZ= -385.9453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -138.0129 N-N= 4.605167635425D+02 E-N=-1.908393015899D+03 KE= 4.225125039588D+02 Symmetry A' KE= 4.072730231322D+02 Symmetry A" KE= 1.523948082655D+01 Exact polarizability: 121.601 25.168 165.829 -0.000 -0.000 67.365 Approx polarizability: 189.749 20.232 245.115 0.000 0.000 104.093 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 --- -122.0658 -16.2482 -3.0870 -2.7915 -0.0008 -0.0004 Low frequencies --- -0.0004 2.4668 105.0412 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.3584834 11.9838147 338.1596633 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 -- -122.0655 -15.3614 105.0405 Red. masses -- 2.3383 3.1437 4.8139 Frc consts -- 0.0205 0.0004 0.0313 IR Inten -- 5.6276 2.0652 2.0809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.16 -0.00 0.00 -0.10 0.04 -0.05 0.00 2 6 -0.00 0.00 0.19 0.00 -0.00 0.03 -0.13 0.11 -0.00 3 6 -0.00 0.00 -0.14 0.00 -0.00 -0.19 -0.19 0.10 -0.00 4 6 -0.00 0.00 -0.05 0.00 -0.00 -0.10 -0.14 0.05 -0.00 5 6 0.00 0.00 -0.04 -0.00 -0.00 0.06 -0.01 0.10 -0.00 6 6 0.00 -0.00 0.01 -0.00 -0.00 0.17 0.11 0.01 0.00 7 6 0.00 -0.00 0.04 -0.00 0.00 0.11 0.09 -0.13 0.00 8 6 -0.00 -0.00 0.02 0.00 0.00 -0.06 -0.04 -0.18 0.00 9 6 -0.00 -0.00 -0.03 0.00 0.00 -0.18 -0.16 -0.08 -0.00 10 1 -0.00 -0.00 -0.09 0.00 0.00 -0.34 -0.25 -0.12 -0.00 11 1 -0.00 -0.00 0.02 0.00 0.00 -0.13 -0.06 -0.29 0.00 12 1 0.00 -0.00 0.06 -0.00 0.00 0.19 0.17 -0.20 0.00 13 1 0.00 0.00 0.02 -0.00 -0.00 0.29 0.22 0.05 0.00 14 1 0.00 0.00 -0.06 -0.00 -0.00 0.10 0.01 0.21 -0.00 15 1 -0.00 0.00 -0.49 0.00 -0.00 -0.43 -0.19 0.10 0.00 16 1 -0.00 0.00 0.59 0.00 -0.00 0.32 -0.09 0.21 -0.00 17 8 0.00 0.00 -0.16 -0.00 -0.00 0.21 0.30 0.08 0.00 18 1 0.00 -0.00 -0.05 -0.00 0.00 0.15 0.44 -0.06 0.00 19 1 -0.16 0.16 0.29 0.21 -0.11 -0.26 0.02 -0.17 -0.00 20 1 0.16 -0.16 0.29 -0.21 0.11 -0.26 0.02 -0.17 0.00 4 5 6 A" A" A" Frequencies -- 120.4913 219.3711 267.1938 Red. masses -- 2.2471 1.1355 3.2553 Frc consts -- 0.0192 0.0322 0.1369 IR Inten -- 14.1176 103.6378 6.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.16 -0.00 -0.00 -0.04 0.00 0.00 -0.07 2 6 -0.00 0.00 0.19 -0.00 -0.00 -0.02 0.00 0.00 0.18 3 6 -0.00 0.00 0.05 0.00 -0.00 -0.03 -0.00 0.00 0.25 4 6 -0.00 0.00 0.12 0.00 -0.00 0.03 -0.00 -0.00 -0.05 5 6 -0.00 0.00 0.08 0.00 -0.00 0.04 -0.00 -0.00 -0.17 6 6 0.00 0.00 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.05 7 6 0.00 -0.00 -0.13 -0.00 0.00 -0.04 -0.00 -0.00 0.17 8 6 -0.00 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.01 9 6 -0.00 -0.00 0.07 0.00 0.00 0.04 -0.00 -0.00 -0.18 10 1 -0.00 -0.00 0.07 0.00 0.00 0.05 -0.00 -0.00 -0.27 11 1 -0.00 -0.00 -0.12 0.00 0.00 -0.02 -0.00 -0.00 0.02 12 1 0.00 -0.00 -0.26 -0.00 0.00 -0.09 -0.00 -0.00 0.40 13 1 0.00 0.00 -0.10 -0.00 -0.00 -0.01 -0.00 -0.00 -0.06 14 1 0.00 0.00 0.12 0.00 -0.00 0.05 -0.00 -0.00 -0.24 15 1 -0.00 0.00 -0.23 0.00 0.00 -0.10 -0.00 0.00 0.40 16 1 -0.00 0.00 0.49 -0.00 -0.00 0.06 0.00 0.00 0.02 17 8 0.00 0.00 -0.03 -0.00 -0.00 -0.05 0.00 -0.00 -0.07 18 1 0.00 -0.00 -0.32 -0.00 -0.00 0.98 -0.00 0.00 0.43 19 1 0.27 0.04 -0.35 -0.01 0.00 -0.03 0.19 0.07 -0.20 20 1 -0.27 -0.04 -0.35 0.01 -0.00 -0.03 -0.19 -0.07 -0.20 7 8 9 A' A' A" Frequencies -- 301.4338 322.1247 409.1836 Red. masses -- 4.1224 5.9779 2.8643 Frc consts -- 0.2207 0.3655 0.2826 IR Inten -- 2.9605 0.1959 0.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 0.00 0.07 0.29 0.00 -0.00 0.00 0.00 2 6 0.28 -0.01 0.00 0.15 0.09 -0.00 0.00 -0.00 -0.01 3 6 0.04 -0.04 -0.00 0.08 0.02 -0.00 0.00 -0.00 -0.01 4 6 -0.14 0.10 -0.00 0.04 -0.09 -0.00 -0.00 0.00 0.01 5 6 -0.07 0.13 -0.00 -0.08 -0.18 0.00 -0.00 -0.00 0.21 6 6 0.05 0.05 -0.00 -0.15 -0.16 0.00 -0.00 -0.00 -0.20 7 6 0.03 -0.07 -0.00 -0.15 -0.15 -0.00 -0.00 -0.00 -0.01 8 6 -0.07 -0.11 0.00 -0.04 -0.12 0.00 -0.00 -0.00 0.21 9 6 -0.17 0.00 0.00 0.03 -0.15 0.00 -0.00 -0.00 -0.20 10 1 -0.27 -0.03 0.00 0.02 -0.15 0.00 -0.00 -0.00 -0.47 11 1 -0.09 -0.21 0.00 -0.03 -0.03 0.00 -0.00 -0.00 0.44 12 1 0.10 -0.13 -0.00 -0.19 -0.12 -0.00 -0.00 -0.00 -0.05 13 1 0.16 0.09 -0.00 -0.16 -0.16 0.00 -0.00 -0.00 -0.46 14 1 -0.06 0.23 -0.00 -0.10 -0.29 0.00 -0.00 -0.00 0.45 15 1 -0.03 -0.26 -0.00 0.07 -0.02 -0.00 0.00 -0.00 0.00 16 1 0.31 0.07 0.00 0.13 0.05 -0.00 0.00 -0.00 0.01 17 8 -0.13 -0.11 -0.00 0.05 0.32 -0.00 -0.00 0.00 0.00 18 1 -0.35 0.10 0.00 0.08 0.29 0.00 0.00 0.00 -0.01 19 1 0.23 0.20 0.01 0.07 0.34 -0.00 -0.02 -0.01 0.02 20 1 0.23 0.20 -0.01 0.07 0.34 0.00 0.02 0.01 0.02 10 11 12 A" A' A' Frequencies -- 500.5314 523.1455 617.1231 Red. masses -- 2.8137 4.0580 5.5793 Frc consts -- 0.4153 0.6544 1.2519 IR Inten -- 7.2125 8.3941 7.8881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.20 -0.01 0.00 -0.11 -0.08 -0.00 2 6 0.00 -0.00 -0.10 -0.05 0.24 -0.00 -0.05 0.02 0.00 3 6 0.00 -0.00 -0.04 -0.16 0.22 -0.00 0.29 0.13 0.00 4 6 -0.00 0.00 0.29 0.08 -0.03 0.00 0.16 0.23 -0.00 5 6 -0.00 0.00 -0.00 0.04 -0.08 0.00 -0.14 0.18 -0.00 6 6 0.00 0.00 -0.13 -0.06 -0.04 -0.00 -0.14 0.14 0.00 7 6 0.00 -0.00 0.18 -0.07 -0.03 0.00 -0.17 -0.22 -0.00 8 6 -0.00 -0.00 -0.13 0.02 -0.01 -0.00 0.07 -0.15 0.00 9 6 -0.00 0.00 0.00 0.10 -0.08 0.00 0.09 -0.09 -0.00 10 1 -0.00 0.00 -0.33 0.15 -0.06 -0.00 -0.18 -0.19 -0.00 11 1 -0.00 -0.00 -0.46 0.04 0.10 -0.00 0.10 0.06 0.00 12 1 0.00 -0.00 0.28 -0.10 -0.01 0.00 -0.13 -0.26 -0.00 13 1 0.00 0.00 -0.44 -0.10 -0.06 -0.00 0.13 0.24 0.00 14 1 -0.00 0.00 -0.30 0.02 -0.19 -0.00 -0.18 -0.03 0.00 15 1 0.00 -0.00 -0.27 -0.11 0.37 -0.00 0.31 0.23 -0.00 16 1 -0.00 -0.00 0.17 0.07 0.56 -0.00 -0.13 -0.21 0.00 17 8 0.00 0.00 0.02 -0.07 -0.20 -0.00 0.02 -0.08 0.00 18 1 0.00 -0.00 -0.03 -0.32 0.05 -0.00 0.07 -0.13 -0.00 19 1 -0.13 -0.05 0.09 0.18 -0.00 0.01 -0.11 -0.16 -0.00 20 1 0.13 0.05 0.09 0.18 -0.00 -0.01 -0.11 -0.16 0.00 13 14 15 A' A" A" Frequencies -- 637.1465 698.9149 744.6487 Red. masses -- 6.4195 1.9582 1.4953 Frc consts -- 1.5354 0.5636 0.4885 IR Inten -- 0.0673 26.2590 48.5517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 2 6 -0.03 0.04 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.08 3 6 -0.02 0.03 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.07 4 6 -0.09 0.10 -0.00 0.00 0.00 -0.11 -0.00 -0.00 0.10 5 6 -0.32 -0.05 -0.00 -0.00 0.00 0.10 0.00 -0.00 -0.08 6 6 0.01 -0.35 0.00 -0.00 0.00 -0.16 0.00 -0.00 -0.01 7 6 0.09 -0.11 -0.00 -0.00 -0.00 0.10 0.00 0.00 -0.10 8 6 0.36 0.04 0.00 0.00 -0.00 -0.15 -0.00 0.00 0.00 9 6 0.01 0.30 -0.00 0.00 0.00 0.08 -0.00 -0.00 -0.07 10 1 -0.17 0.23 -0.00 -0.00 -0.00 0.51 0.00 0.00 0.14 11 1 0.34 -0.10 0.00 0.00 0.00 0.11 -0.00 -0.00 0.46 12 1 -0.24 0.17 -0.00 0.00 -0.00 0.59 0.00 0.00 0.44 13 1 0.18 -0.28 0.00 0.00 0.00 0.09 -0.00 -0.00 0.50 14 1 -0.29 0.09 0.00 -0.00 0.00 0.51 0.00 -0.00 0.19 15 1 -0.02 0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.26 16 1 -0.01 0.07 0.00 -0.00 -0.00 -0.11 0.00 0.00 0.34 17 8 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 1 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 19 1 0.00 -0.02 0.00 0.06 0.02 -0.03 -0.15 -0.05 0.08 20 1 0.00 -0.02 -0.00 -0.06 -0.02 -0.03 0.15 0.05 0.08 16 17 18 A" A' A" Frequencies -- 819.7404 845.8997 847.4008 Red. masses -- 1.8571 4.6833 1.2684 Frc consts -- 0.7353 1.9744 0.5367 IR Inten -- 2.2790 4.0421 0.1070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.06 0.01 0.00 0.00 -0.00 -0.01 2 6 0.00 0.00 -0.10 -0.02 0.11 0.00 0.00 -0.00 -0.02 3 6 0.00 0.00 0.17 0.29 0.17 -0.00 -0.00 -0.00 0.03 4 6 -0.00 -0.00 -0.16 0.03 0.03 0.00 -0.00 -0.00 -0.02 5 6 0.00 -0.00 0.00 0.05 -0.12 0.00 -0.00 0.00 0.08 6 6 0.00 -0.00 -0.01 0.07 -0.21 0.00 -0.00 0.00 0.07 7 6 0.00 0.00 0.08 0.09 0.08 0.00 -0.00 -0.00 0.02 8 6 -0.00 0.00 0.01 -0.25 0.02 -0.00 0.00 -0.00 -0.07 9 6 -0.00 0.00 0.05 -0.20 0.08 -0.00 0.00 -0.00 -0.08 10 1 -0.00 0.00 -0.03 -0.21 0.09 0.00 0.00 -0.00 0.54 11 1 -0.00 -0.00 -0.34 -0.31 -0.29 0.00 0.00 0.00 0.43 12 1 0.00 0.00 -0.34 0.10 0.06 0.00 -0.00 -0.00 -0.07 13 1 -0.00 -0.00 -0.13 -0.14 -0.30 -0.00 0.00 0.00 -0.49 14 1 0.00 -0.00 0.28 0.07 -0.08 -0.00 -0.00 0.00 -0.47 15 1 0.00 0.00 -0.30 0.36 0.36 0.00 -0.00 -0.00 -0.06 16 1 0.00 0.00 0.59 -0.09 -0.09 0.00 0.00 0.00 0.14 17 8 -0.00 0.00 0.02 0.02 -0.08 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 -0.01 0.01 -0.07 -0.00 -0.00 0.00 -0.00 19 1 -0.24 -0.09 0.11 -0.07 -0.08 -0.00 -0.05 -0.02 0.02 20 1 0.24 0.09 0.11 -0.07 -0.08 0.00 0.05 0.02 0.02 19 20 21 A" A" A" Frequencies -- 921.7852 973.4652 987.0960 Red. masses -- 1.4643 1.3722 1.2233 Frc consts -- 0.7331 0.7661 0.7022 IR Inten -- 0.4822 0.0113 13.4622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.02 3 6 0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 0.09 0.00 0.00 -0.00 0.00 0.00 0.01 5 6 -0.00 0.00 -0.11 0.00 -0.00 0.09 0.00 -0.00 0.01 6 6 0.00 -0.00 0.01 0.00 -0.00 -0.10 0.00 -0.00 -0.06 7 6 0.00 -0.00 0.10 -0.00 -0.00 0.01 -0.00 -0.00 0.08 8 6 -0.00 0.00 0.01 -0.00 0.00 0.09 -0.00 0.00 -0.07 9 6 -0.00 0.00 -0.10 -0.00 0.00 -0.08 -0.00 0.00 0.03 10 1 -0.00 -0.00 0.51 -0.00 0.00 0.44 -0.00 0.00 -0.18 11 1 -0.00 0.00 -0.03 -0.00 0.00 -0.49 -0.00 -0.00 0.43 12 1 0.00 -0.00 -0.56 -0.00 -0.00 -0.07 -0.00 -0.00 -0.45 13 1 0.00 0.00 -0.02 -0.00 -0.00 0.55 -0.00 -0.00 0.37 14 1 -0.00 0.00 0.57 0.00 -0.00 -0.46 0.00 -0.00 -0.11 15 1 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.53 16 1 -0.00 -0.00 -0.19 0.00 0.00 0.04 0.00 0.00 0.37 17 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.05 0.02 -0.02 -0.02 -0.00 0.01 -0.03 -0.01 0.01 20 1 -0.05 -0.02 -0.02 0.02 0.00 0.01 0.03 0.01 0.01 22 23 24 A" A' A' Frequencies -- 998.5377 1018.2235 1036.3591 Red. masses -- 1.1662 6.1552 2.9794 Frc consts -- 0.6851 3.7599 1.8854 IR Inten -- 22.2779 0.9086 2.0323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.01 -0.05 -0.00 -0.26 0.03 0.00 2 6 -0.00 0.00 -0.02 0.04 -0.01 0.00 0.26 0.10 -0.00 3 6 0.00 0.00 -0.07 -0.04 -0.01 -0.00 -0.08 0.06 0.00 4 6 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 0.03 -0.00 5 6 0.00 -0.00 -0.03 0.39 -0.07 -0.00 0.02 0.00 0.00 6 6 0.00 -0.00 0.04 -0.03 0.04 -0.00 0.03 -0.05 -0.00 7 6 -0.00 -0.00 -0.05 -0.24 -0.30 0.00 -0.03 0.01 -0.00 8 6 -0.00 0.00 0.05 0.06 -0.00 -0.00 -0.00 0.01 0.00 9 6 -0.00 0.00 -0.03 -0.15 0.35 0.00 0.05 -0.05 -0.00 10 1 -0.00 0.00 0.22 -0.25 0.33 -0.00 0.13 -0.02 0.00 11 1 -0.00 -0.00 -0.32 0.05 0.02 0.00 0.02 0.15 -0.00 12 1 -0.00 -0.00 0.29 -0.26 -0.30 -0.00 -0.11 0.07 0.00 13 1 0.00 -0.00 -0.28 -0.04 0.02 0.00 0.01 -0.06 0.00 14 1 0.00 -0.00 0.21 0.40 -0.14 0.00 0.04 0.10 -0.00 15 1 0.00 0.00 0.64 -0.03 0.00 -0.00 -0.17 -0.23 -0.00 16 1 0.00 0.00 0.46 0.08 0.09 -0.00 0.28 0.17 0.00 17 8 -0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.09 -0.00 18 1 -0.00 0.00 -0.00 0.07 -0.05 -0.00 0.46 -0.50 0.00 19 1 -0.04 -0.01 0.02 -0.01 -0.02 0.00 -0.21 0.04 -0.02 20 1 0.04 0.01 0.02 -0.01 -0.02 -0.00 -0.21 0.04 0.02 25 26 27 A" A' A' Frequencies -- 1037.6108 1047.8021 1057.6093 Red. masses -- 1.7095 2.7787 3.4645 Frc consts -- 1.0844 1.7974 2.2832 IR Inten -- 5.6220 19.1624 84.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.06 0.16 -0.00 -0.02 0.31 -0.00 2 6 -0.00 -0.00 -0.15 -0.01 0.01 0.00 -0.11 -0.04 0.00 3 6 0.00 -0.00 0.04 0.00 -0.00 -0.00 -0.01 -0.06 -0.00 4 6 0.00 -0.00 -0.01 -0.03 -0.03 0.00 -0.02 -0.03 0.00 5 6 -0.00 -0.00 0.00 0.04 -0.08 -0.00 0.00 0.05 -0.00 6 6 -0.00 0.00 -0.00 -0.12 0.14 0.00 0.08 -0.05 0.00 7 6 0.00 -0.00 -0.00 0.07 0.10 0.00 -0.07 -0.10 0.00 8 6 0.00 -0.00 0.00 0.17 -0.10 -0.00 -0.07 0.07 -0.00 9 6 -0.00 0.00 -0.00 -0.09 0.01 0.00 0.04 0.02 0.00 10 1 -0.00 0.00 0.01 -0.41 -0.12 -0.00 0.24 0.10 -0.00 11 1 0.00 -0.00 -0.01 0.13 -0.44 0.00 -0.03 0.35 0.00 12 1 0.00 -0.00 0.00 0.06 0.13 0.00 -0.06 -0.11 0.00 13 1 -0.00 0.00 0.00 -0.48 0.02 -0.00 0.34 0.04 -0.00 14 1 -0.00 -0.00 -0.01 -0.02 -0.38 0.00 0.05 0.29 0.00 15 1 0.00 0.00 -0.08 -0.00 -0.03 0.00 -0.01 -0.07 0.00 16 1 -0.00 -0.00 0.33 -0.08 -0.16 -0.00 -0.24 -0.36 -0.00 17 8 0.00 0.00 -0.04 0.07 -0.11 0.00 0.13 -0.19 0.00 18 1 -0.00 0.00 0.01 -0.05 -0.01 -0.00 -0.25 0.16 -0.00 19 1 0.59 0.05 -0.24 -0.03 0.11 -0.01 0.01 0.23 -0.02 20 1 -0.59 -0.05 -0.24 -0.03 0.11 0.01 0.01 0.23 0.02 28 29 30 A' A' A' Frequencies -- 1103.9616 1183.2568 1206.3263 Red. masses -- 1.6161 1.1326 1.1663 Frc consts -- 1.1604 0.9343 1.0000 IR Inten -- 4.5831 0.2449 0.2638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.02 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 3 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.03 -0.00 -0.00 4 6 0.03 -0.07 0.00 0.01 0.01 -0.00 -0.02 -0.05 0.00 5 6 -0.10 -0.05 -0.00 0.00 0.02 -0.00 0.01 0.06 -0.00 6 6 -0.01 0.10 -0.00 -0.05 -0.02 0.00 -0.05 -0.00 -0.00 7 6 0.07 -0.06 0.00 0.06 -0.04 0.00 -0.01 -0.01 -0.00 8 6 -0.06 -0.00 -0.00 0.01 0.05 0.00 0.01 -0.05 0.00 9 6 0.03 0.11 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.00 10 1 0.39 0.26 0.00 -0.15 -0.06 -0.00 0.46 0.18 0.00 11 1 -0.10 -0.20 -0.00 0.08 0.44 0.00 -0.06 -0.45 -0.00 12 1 0.44 -0.37 0.00 0.51 -0.41 -0.00 -0.05 0.02 0.00 13 1 0.22 0.19 -0.00 -0.50 -0.20 0.00 -0.38 -0.13 -0.00 14 1 -0.17 -0.41 0.00 0.03 0.19 -0.00 0.09 0.57 0.00 15 1 0.02 0.07 0.00 -0.01 -0.01 0.00 0.07 0.14 0.00 16 1 0.08 0.17 -0.00 -0.00 -0.02 -0.00 0.03 0.11 -0.00 17 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.08 -0.08 -0.00 0.01 -0.01 -0.00 0.03 -0.03 -0.00 19 1 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 20 1 -0.02 0.03 0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 31 32 33 A' A' A" Frequencies -- 1224.0493 1241.4090 1245.8791 Red. masses -- 1.4154 1.7283 1.0660 Frc consts -- 1.2494 1.5693 0.9749 IR Inten -- 18.0537 44.1578 0.1037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.05 0.02 0.00 0.00 0.00 -0.03 2 6 0.03 0.01 -0.00 -0.06 -0.08 0.00 -0.00 -0.00 -0.04 3 6 -0.06 0.02 0.00 -0.07 -0.04 -0.00 -0.00 -0.00 0.01 4 6 0.03 0.14 -0.00 0.12 0.14 0.00 0.00 0.00 -0.00 5 6 0.02 -0.01 0.00 0.01 0.03 -0.00 0.00 0.00 0.00 6 6 0.00 -0.04 0.00 -0.00 -0.06 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 8 6 -0.05 -0.04 0.00 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 9 6 0.07 0.03 0.00 0.03 0.02 -0.00 0.00 0.00 0.00 10 1 0.21 0.08 -0.00 -0.08 -0.02 0.00 -0.00 -0.00 -0.01 11 1 -0.09 -0.26 0.00 -0.11 -0.25 -0.00 -0.00 -0.00 0.00 12 1 0.07 -0.05 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 13 1 -0.23 -0.13 0.00 -0.14 -0.12 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.19 -0.00 -0.02 -0.18 0.00 -0.00 -0.00 -0.00 15 1 -0.21 -0.45 -0.00 -0.08 -0.02 0.00 -0.00 0.00 -0.01 16 1 -0.08 -0.31 0.00 -0.05 -0.03 -0.00 -0.00 0.00 0.01 17 8 0.02 0.01 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.04 18 1 -0.34 0.35 0.00 0.44 -0.45 -0.00 0.00 -0.00 0.01 19 1 -0.06 -0.26 0.00 0.14 0.41 -0.01 -0.01 0.70 0.04 20 1 -0.06 -0.26 -0.00 0.14 0.41 0.01 0.01 -0.70 0.04 34 35 36 A' A' A' Frequencies -- 1293.2430 1325.3977 1353.0071 Red. masses -- 1.6419 2.2292 1.8410 Frc consts -- 1.6180 2.3072 1.9857 IR Inten -- 43.8474 1.4553 3.8972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 2 6 0.01 -0.05 -0.00 -0.11 0.00 -0.00 0.08 -0.08 -0.00 3 6 -0.03 -0.10 0.00 0.12 -0.06 0.00 -0.08 -0.00 0.00 4 6 0.14 0.02 -0.00 -0.14 0.11 -0.00 -0.01 0.05 -0.00 5 6 -0.00 0.07 -0.00 0.00 -0.09 -0.00 -0.04 -0.11 -0.00 6 6 -0.04 -0.04 -0.00 0.11 0.03 -0.00 0.07 0.02 -0.00 7 6 0.04 -0.02 0.00 -0.07 0.06 -0.00 -0.09 0.08 0.00 8 6 -0.02 0.04 0.00 -0.00 -0.11 0.00 -0.03 -0.08 0.00 9 6 -0.04 -0.01 0.00 0.08 0.02 0.00 0.11 0.06 0.00 10 1 -0.23 -0.08 -0.00 0.11 0.03 -0.00 -0.36 -0.12 -0.00 11 1 -0.06 -0.14 0.00 0.07 0.28 0.00 -0.03 -0.07 0.00 12 1 -0.08 0.08 -0.00 0.06 -0.05 -0.00 0.20 -0.16 -0.00 13 1 0.02 -0.02 0.00 -0.22 -0.09 -0.00 0.05 0.01 -0.00 14 1 -0.01 -0.01 -0.00 0.01 -0.10 -0.00 0.03 0.31 -0.00 15 1 0.04 0.12 -0.00 0.03 -0.33 -0.00 0.14 0.72 -0.00 16 1 0.29 0.73 0.00 0.16 0.74 -0.00 0.05 -0.15 0.00 17 8 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 18 1 -0.31 0.32 0.00 -0.01 0.01 0.00 -0.12 0.13 0.00 19 1 -0.09 -0.06 0.00 -0.00 0.13 0.01 -0.01 0.00 -0.01 20 1 -0.09 -0.06 -0.00 -0.00 0.13 -0.01 -0.01 0.00 0.01 37 38 39 A' A' A' Frequencies -- 1371.1311 1438.5733 1485.0648 Red. masses -- 1.2911 1.4460 2.1539 Frc consts -- 1.4301 1.7632 2.7988 IR Inten -- 0.3326 29.4099 5.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.08 -0.15 -0.00 0.03 0.03 0.00 2 6 0.04 -0.07 -0.00 0.01 0.01 -0.00 -0.01 -0.06 0.00 3 6 -0.03 0.01 0.00 0.01 0.05 0.00 0.02 0.00 -0.00 4 6 -0.06 0.05 -0.00 -0.01 -0.01 -0.00 -0.12 0.10 -0.00 5 6 0.02 0.05 -0.00 0.01 -0.01 -0.00 0.10 0.02 -0.00 6 6 0.02 -0.00 -0.00 -0.03 -0.01 -0.00 -0.11 -0.11 -0.00 7 6 0.04 -0.03 -0.00 -0.00 0.00 -0.00 -0.08 0.08 0.00 8 6 0.01 -0.03 0.00 0.02 0.02 0.00 0.09 0.10 0.00 9 6 -0.05 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.10 0.00 10 1 0.42 0.15 -0.00 0.02 -0.00 -0.00 0.23 -0.02 0.00 11 1 0.06 0.30 0.00 0.00 -0.07 0.00 0.03 -0.37 0.00 12 1 -0.19 0.16 -0.00 0.07 -0.05 -0.00 0.47 -0.37 0.00 13 1 -0.26 -0.11 -0.00 0.11 0.04 -0.00 0.46 0.09 -0.00 14 1 -0.07 -0.46 -0.00 0.02 0.04 -0.00 0.08 -0.17 -0.00 15 1 0.13 0.53 -0.00 -0.05 -0.13 -0.00 0.07 0.17 0.00 16 1 0.04 -0.08 -0.00 -0.02 -0.09 -0.00 0.05 0.10 -0.00 17 8 0.02 0.00 0.00 0.06 -0.00 0.00 -0.01 -0.00 -0.00 18 1 -0.09 0.10 0.00 -0.30 0.33 0.00 0.04 -0.05 -0.00 19 1 0.00 0.06 -0.01 0.13 0.57 -0.08 -0.09 -0.07 0.07 20 1 0.00 0.06 0.01 0.13 0.57 0.08 -0.09 -0.07 -0.07 40 41 42 A' A' A' Frequencies -- 1505.8706 1532.1829 1614.2604 Red. masses -- 1.0830 2.1589 5.0101 Frc consts -- 1.4469 2.9861 7.6921 IR Inten -- 6.5225 13.2035 1.8468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.07 0.00 3 6 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.03 0.00 4 6 -0.00 0.01 0.00 -0.10 -0.10 0.00 -0.20 0.16 -0.00 5 6 0.01 -0.00 0.00 -0.02 0.12 0.00 0.06 -0.21 0.00 6 6 -0.01 -0.01 0.00 0.14 0.01 0.00 -0.18 0.09 0.00 7 6 -0.01 0.01 -0.00 -0.07 -0.07 -0.00 0.27 -0.23 -0.00 8 6 0.01 0.00 -0.00 -0.00 0.16 -0.00 -0.11 0.18 -0.00 9 6 -0.01 -0.01 -0.00 0.11 -0.02 -0.00 0.19 -0.04 -0.00 10 1 0.03 0.01 -0.00 -0.39 -0.23 -0.00 -0.24 -0.21 -0.00 11 1 0.01 -0.01 -0.00 -0.12 -0.49 -0.00 -0.19 -0.16 -0.00 12 1 0.03 -0.02 -0.00 -0.04 -0.12 -0.00 -0.40 0.33 -0.00 13 1 0.03 0.01 0.00 -0.39 -0.21 0.00 0.09 0.22 0.00 14 1 0.01 -0.00 0.00 -0.13 -0.45 0.00 0.15 0.30 0.00 15 1 0.01 0.02 -0.00 0.05 0.06 -0.00 0.04 0.10 -0.00 16 1 0.01 0.04 0.00 -0.01 0.01 0.00 0.06 0.12 0.00 17 8 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.02 -0.03 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 19 1 0.53 -0.18 -0.42 0.02 0.01 -0.02 0.01 -0.03 -0.01 20 1 0.53 -0.18 0.42 0.02 0.01 0.02 0.01 -0.03 0.01 43 44 45 A' A' A' Frequencies -- 1639.5061 1707.3876 2970.6054 Red. masses -- 5.2732 5.7593 1.0543 Frc consts -- 8.3512 9.8921 5.4815 IR Inten -- 7.5488 1.1113 45.7998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.07 0.00 -0.06 0.01 0.00 2 6 -0.00 -0.01 0.00 -0.01 -0.44 0.00 0.00 -0.00 0.00 3 6 0.02 0.04 -0.00 0.00 0.46 -0.00 0.00 0.00 -0.00 4 6 -0.14 -0.16 0.00 0.03 -0.10 0.00 -0.00 -0.00 -0.00 5 6 0.12 0.26 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 6 6 -0.23 -0.16 -0.00 0.05 0.02 0.00 -0.00 -0.00 -0.00 7 6 0.10 0.09 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.12 -0.24 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.25 0.18 -0.00 -0.04 0.01 -0.00 0.00 0.00 0.00 10 1 -0.43 -0.08 0.00 -0.04 0.01 0.00 0.00 -0.00 0.00 11 1 -0.03 0.35 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 12 1 0.07 0.14 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.34 0.06 0.00 -0.06 -0.02 0.00 -0.00 0.00 -0.00 14 1 0.02 -0.39 0.00 -0.03 0.03 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.04 0.00 -0.33 -0.46 0.00 -0.02 0.00 0.00 16 1 0.02 0.04 -0.00 0.33 0.34 -0.00 -0.01 0.01 0.00 17 8 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 19 1 0.01 -0.01 -0.01 0.03 -0.08 -0.04 0.39 -0.06 0.59 20 1 0.01 -0.01 0.01 0.03 -0.08 0.04 0.39 -0.06 -0.59 46 47 48 A" A' A' Frequencies -- 2991.1676 3106.8623 3153.6458 Red. masses -- 1.1071 1.0879 1.0864 Frc consts -- 5.8359 6.1870 6.3661 IR Inten -- 33.7335 19.3466 8.1390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.08 0.03 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.01 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.06 -0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.18 -0.03 0.00 12 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.16 -0.19 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.18 0.46 -0.00 14 1 -0.00 0.00 -0.00 -0.06 0.01 -0.00 0.79 -0.14 -0.00 15 1 -0.00 0.00 -0.00 0.95 -0.30 -0.00 0.05 -0.01 -0.00 16 1 -0.00 0.00 -0.01 -0.07 0.03 -0.00 -0.02 0.01 -0.00 17 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.41 -0.05 0.57 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.41 0.05 0.57 0.01 0.00 -0.01 0.00 0.00 -0.00 49 50 51 A' A' A' Frequencies -- 3159.2853 3162.9542 3171.1852 Red. masses -- 1.0878 1.0873 1.0906 Frc consts -- 6.3968 6.4088 6.4616 IR Inten -- 4.9231 3.3644 13.3608 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 -0.06 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.02 -0.00 0.00 -0.03 0.00 0.00 0.03 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.05 0.00 7 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.02 0.03 -0.00 8 6 -0.04 0.01 -0.00 0.05 -0.01 -0.00 0.03 -0.01 -0.00 9 6 0.01 -0.03 0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 10 1 -0.14 0.35 0.00 0.05 -0.13 0.00 0.13 -0.32 0.00 11 1 0.44 -0.08 -0.00 -0.54 0.09 -0.00 -0.39 0.07 -0.00 12 1 -0.14 -0.17 0.00 0.27 0.32 0.00 -0.27 -0.33 0.00 13 1 -0.01 0.03 -0.00 0.03 -0.08 -0.00 -0.22 0.58 0.00 14 1 -0.20 0.03 -0.00 0.32 -0.06 -0.00 -0.37 0.06 0.00 15 1 0.05 -0.02 -0.00 0.06 -0.02 -0.00 -0.01 0.00 -0.00 16 1 0.70 -0.26 -0.00 0.57 -0.21 -0.00 0.14 -0.05 0.00 17 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 52 53 54 A' A' A' Frequencies -- 3180.6198 3187.8879 3843.6124 Red. masses -- 1.0923 1.0969 1.0666 Frc consts -- 6.5107 6.5680 9.2840 IR Inten -- 24.1161 12.7955 44.1782 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 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 6 6 0.02 -0.04 -0.00 0.01 -0.03 0.00 0.00 -0.00 -0.00 7 6 -0.03 -0.03 -0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 8 6 0.02 -0.00 0.00 -0.05 0.01 0.00 -0.00 -0.00 0.00 9 6 0.02 -0.06 -0.00 -0.01 0.04 0.00 0.00 0.00 -0.00 10 1 -0.26 0.66 -0.00 0.17 -0.43 0.00 -0.00 -0.00 0.00 11 1 -0.22 0.03 0.00 0.49 -0.09 0.00 0.00 -0.00 0.00 12 1 0.27 0.32 -0.00 0.38 0.46 -0.00 0.00 0.00 0.00 13 1 -0.17 0.44 0.00 -0.14 0.36 0.00 -0.00 0.00 -0.00 14 1 -0.17 0.03 0.00 -0.12 0.02 0.00 -0.00 -0.00 -0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.16 0.06 0.00 0.06 -0.02 -0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.05 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.68 0.73 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 134.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 400.892933 3244.229332 3633.813676 X 0.413269 0.910609 0.000000 Y 0.910609 -0.413269 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21605 0.02670 0.02384 Rotational constants (GHZ): 4.50180 0.55629 0.49665 2 imaginary frequencies ignored. Zero-point vibrational energy 433384.4 (Joules/Mol) 103.58135 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 151.13 173.36 315.63 384.43 433.70 (Kelvin) 463.47 588.72 720.15 752.69 887.90 916.71 1005.58 1071.38 1179.42 1217.06 1219.22 1326.24 1400.60 1420.21 1436.67 1465.00 1491.09 1492.89 1507.55 1521.66 1588.35 1702.44 1735.63 1761.13 1786.11 1792.54 1860.69 1906.95 1946.68 1972.75 2069.79 2136.68 2166.61 2204.47 2322.56 2358.88 2456.55 4274.04 4303.62 4470.08 4537.39 4545.51 4550.79 4562.63 4576.20 4586.66 5530.10 Zero-point correction= 0.165067 (Hartree/Particle) Thermal correction to Energy= 0.173058 Thermal correction to Enthalpy= 0.174002 Thermal correction to Gibbs Free Energy= 0.131902 Sum of electronic and zero-point Energies= -424.139405 Sum of electronic and thermal Energies= -424.131415 Sum of electronic and thermal Enthalpies= -424.130471 Sum of electronic and thermal Free Energies= -424.172571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.595 31.425 88.608 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.937 Vibrational 106.818 25.463 18.079 Vibration 1 0.605 1.945 3.359 Vibration 2 0.609 1.932 3.092 Vibration 3 0.647 1.812 1.964 Vibration 4 0.672 1.733 1.614 Vibration 5 0.693 1.671 1.409 Vibration 6 0.707 1.631 1.299 Vibration 7 0.774 1.450 0.930 Vibration 8 0.856 1.249 0.657 Vibration 9 0.878 1.199 0.603 Vibration 10 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.213586D-60 -60.670426 -139.698820 Total V=0 0.179986D+16 15.255238 35.126483 Vib (Bot) 0.449790D-74 -74.346990 -171.190271 Vib (Bot) 1 0.195184D+01 0.290445 0.668774 Vib (Bot) 2 0.169584D+01 0.229385 0.528178 Vib (Bot) 3 0.901922D+00 -0.044831 -0.103227 Vib (Bot) 4 0.724330D+00 -0.140063 -0.322508 Vib (Bot) 5 0.630396D+00 -0.200386 -0.461406 Vib (Bot) 6 0.582827D+00 -0.234460 -0.539865 Vib (Bot) 7 0.432642D+00 -0.363872 -0.837845 Vib (Bot) 8 0.328202D+00 -0.483859 -1.114127 Vib (Bot) 9 0.307653D+00 -0.511938 -1.178781 Vib (Bot) 10 0.237690D+00 -0.623988 -1.436786 Vib (V=0) 0.379031D+02 1.578674 3.635032 Vib (V=0) 1 0.251487D+01 0.400515 0.922220 Vib (V=0) 2 0.226801D+01 0.355646 0.818904 Vib (V=0) 3 0.153124D+01 0.185044 0.426080 Vib (V=0) 4 0.138014D+01 0.139925 0.322188 Vib (V=0) 5 0.130461D+01 0.115481 0.265905 Vib (V=0) 6 0.126791D+01 0.103089 0.237371 Vib (V=0) 7 0.116120D+01 0.064905 0.149450 Vib (V=0) 8 0.109809D+01 0.040640 0.093576 Vib (V=0) 9 0.108707D+01 0.036257 0.083486 Vib (V=0) 10 0.105362D+01 0.022685 0.052233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610192D+08 7.785467 17.926700 Rotational 0.778210D+06 5.891097 13.564752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009872 -0.000000000 -0.000018743 2 6 -0.000040785 -0.000000000 -0.000022171 3 6 0.000033638 -0.000000000 -0.000062028 4 6 0.000013693 -0.000000000 0.000048240 5 6 -0.000011515 0.000000000 -0.000048816 6 6 -0.000004880 0.000000000 0.000027702 7 6 0.000013775 0.000000000 -0.000007660 8 6 -0.000004298 -0.000000000 -0.000009000 9 6 -0.000016061 -0.000000000 -0.000012407 10 1 0.000003950 -0.000000000 0.000007115 11 1 -0.000001154 -0.000000000 0.000004565 12 1 -0.000001793 0.000000000 0.000000951 13 1 0.000001134 -0.000000000 0.000000130 14 1 -0.000000907 -0.000000000 0.000004949 15 1 -0.000008641 -0.000000000 0.000023115 16 1 0.000004195 -0.000000000 -0.000003557 17 8 0.000039097 -0.000000000 0.000021472 18 1 0.000012386 -0.000000000 0.000028966 19 1 -0.000010981 -0.000000092 0.000008587 20 1 -0.000010981 0.000000092 0.000008587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062028 RMS 0.000017461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066151 RMS 0.000012455 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 --- -0.00231 -0.00023 0.00173 0.01558 0.01669 Eigenvalues --- 0.01726 0.01777 0.02199 0.02268 0.02364 Eigenvalues --- 0.02475 0.02597 0.02712 0.02796 0.02852 Eigenvalues --- 0.06026 0.07434 0.10011 0.10869 0.11001 Eigenvalues --- 0.11605 0.11962 0.12355 0.12653 0.12845 Eigenvalues --- 0.13557 0.14723 0.16171 0.17555 0.19390 Eigenvalues --- 0.19584 0.19870 0.22180 0.23795 0.28543 Eigenvalues --- 0.30853 0.30976 0.31478 0.32912 0.34329 Eigenvalues --- 0.35178 0.35432 0.35469 0.35541 0.35732 Eigenvalues --- 0.36399 0.38037 0.40813 0.41703 0.45402 Eigenvalues --- 0.45880 0.50330 0.53182 0.59822 Eigenvalue 1 is -2.31D-03 should be greater than 0.000000 Eigenvector: D6 D4 D2 D5 D3 1 -0.42194 -0.42194 -0.41265 -0.39570 -0.39570 D1 D10 D11 D7 D8 1 -0.38642 -0.05407 -0.05343 -0.03398 -0.02675 Eigenvalue 2 is -2.33D-04 should be greater than 0.000000 Eigenvector: D15 D14 D17 D16 D25 1 -0.52226 -0.50663 -0.47537 -0.45974 -0.07158 D13 D11 D23 D39 D24 1 -0.06790 -0.05968 -0.05611 0.04869 -0.04826 Angle between quadratic step and forces= 30.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013464 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83811 -0.00005 0.00000 -0.00011 -0.00011 2.83799 R2 2.69996 -0.00007 0.00000 -0.00016 -0.00016 2.69980 R3 2.07496 -0.00001 0.00000 -0.00002 -0.00002 2.07493 R4 2.07496 -0.00001 0.00000 -0.00002 -0.00002 2.07493 R5 2.51980 -0.00000 0.00000 -0.00000 -0.00000 2.51980 R6 2.05043 -0.00001 0.00000 -0.00002 -0.00002 2.05041 R7 2.77525 0.00002 0.00000 0.00010 0.00010 2.77535 R8 2.05813 -0.00002 0.00000 -0.00006 -0.00006 2.05807 R9 2.64751 -0.00002 0.00000 -0.00007 -0.00007 2.64744 R10 2.65131 0.00000 0.00000 0.00002 0.00002 2.65133 R11 2.62692 0.00002 0.00000 0.00007 0.00007 2.62699 R12 2.04989 -0.00000 0.00000 -0.00001 -0.00001 2.04988 R13 2.62597 -0.00001 0.00000 -0.00004 -0.00004 2.62593 R14 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R15 2.63431 0.00001 0.00000 0.00003 0.00003 2.63434 R16 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 R17 2.62013 -0.00000 0.00000 -0.00002 -0.00002 2.62012 R18 2.04813 0.00000 0.00000 0.00001 0.00001 2.04814 R19 2.04661 -0.00001 0.00000 -0.00002 -0.00002 2.04659 R20 1.81875 -0.00003 0.00000 -0.00005 -0.00005 1.81870 A1 1.88230 -0.00004 0.00000 -0.00013 -0.00013 1.88217 A2 1.92627 0.00000 0.00000 -0.00002 -0.00002 1.92626 A3 1.92627 0.00000 0.00000 -0.00002 -0.00002 1.92626 A4 1.92534 0.00001 0.00000 0.00002 0.00002 1.92537 A5 1.92534 0.00001 0.00000 0.00002 0.00002 1.92537 A6 1.87873 0.00001 0.00000 0.00012 0.00012 1.87886 A7 2.16894 -0.00001 0.00000 -0.00001 -0.00001 2.16893 A8 1.99256 0.00000 0.00000 0.00000 0.00000 1.99257 A9 2.12168 0.00001 0.00000 0.00001 0.00001 2.12168 A10 2.22491 -0.00002 0.00000 -0.00013 -0.00013 2.22477 A11 2.06191 0.00003 0.00000 0.00021 0.00021 2.06213 A12 1.99636 -0.00001 0.00000 -0.00008 -0.00008 1.99628 A13 2.07461 -0.00001 0.00000 -0.00006 -0.00006 2.07456 A14 2.15243 -0.00000 0.00000 -0.00001 -0.00001 2.15242 A15 2.05614 0.00001 0.00000 0.00007 0.00007 2.05621 A16 2.11777 -0.00001 0.00000 -0.00003 -0.00003 2.11774 A17 2.07826 0.00001 0.00000 0.00005 0.00005 2.07832 A18 2.08715 -0.00000 0.00000 -0.00003 -0.00003 2.08713 A19 2.09567 -0.00000 0.00000 -0.00002 -0.00002 2.09565 A20 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A21 2.09713 0.00000 0.00000 0.00002 0.00002 2.09714 A22 2.08309 0.00000 0.00000 0.00002 0.00002 2.08311 A23 2.10104 -0.00000 0.00000 0.00001 0.00001 2.10106 A24 2.09905 -0.00000 0.00000 -0.00004 -0.00004 2.09901 A25 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A26 2.09290 -0.00000 0.00000 -0.00004 -0.00004 2.09286 A27 2.08707 0.00000 0.00000 0.00003 0.00003 2.08710 A28 2.11049 -0.00001 0.00000 -0.00005 -0.00005 2.11044 A29 2.09367 0.00001 0.00000 0.00006 0.00006 2.09373 A30 2.07902 -0.00000 0.00000 -0.00001 -0.00001 2.07901 A31 1.90028 -0.00002 0.00000 -0.00007 -0.00007 1.90021 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03726 -0.00001 0.00000 -0.00006 -0.00006 -1.03733 D4 2.10433 -0.00001 0.00000 -0.00006 -0.00006 2.10427 D5 1.03726 0.00001 0.00000 0.00006 0.00006 1.03733 D6 -2.10433 0.00001 0.00000 0.00006 0.00006 -2.10427 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03668 0.00001 0.00000 0.00009 0.00009 1.03677 D9 -1.03668 -0.00001 0.00000 -0.00009 -0.00009 -1.03677 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.491857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4288 -DE/DX = -0.0001 ! ! R3 R(1,19) 1.098 -DE/DX = 0.0 ! ! R4 R(1,20) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R6 R(2,16) 1.085 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4686 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,5) 1.401 -DE/DX = 0.0 ! ! R10 R(4,9) 1.403 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0848 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.394 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3865 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0838 -DE/DX = 0.0 ! ! R19 R(9,10) 1.083 -DE/DX = 0.0 ! ! R20 R(17,18) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,17) 107.8481 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.3673 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.3673 -DE/DX = 0.0 ! ! A4 A(17,1,19) 110.3141 -DE/DX = 0.0 ! ! A5 A(17,1,20) 110.3141 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.6435 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.2712 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.1656 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.5632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.4778 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.1389 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.3832 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8665 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.3254 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.8081 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3393 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.0756 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.5852 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0729 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7706 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1565 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3522 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.381 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.2668 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5055 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9145 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.58 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.922 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9587 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.1194 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.8781 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -59.4307 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) 120.5693 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 59.4307 -DE/DX = 0.0 ! ! D6 D(20,1,2,16) -120.5693 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 180.0 -DE/DX = 0.0 ! ! D8 D(19,1,17,18) 59.3973 -DE/DX = 0.0 ! ! D9 D(20,1,17,18) -59.3973 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D13 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D21 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D37 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D41 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.666681D+00 0.169453D+01 0.565236D+01 x 0.469256D+00 0.119273D+01 0.397852D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.473563D+00 -0.120368D+01 -0.401504D+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 0.118265D+03 0.175251D+02 0.194993D+02 aniso 0.958998D+02 0.142109D+02 0.158117D+02 xx 0.116529D+03 0.172679D+02 0.192131D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.673649D+02 0.998244D+01 0.111070D+02 zx 0.195803D+02 0.290151D+01 0.322836D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.170901D+03 0.253249D+02 0.281778D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01851996 -0.00000000 0.07560257 6 1.91928117 -0.00000000 -2.03199194 6 4.41592058 -0.00000000 -1.69110808 6 6.38695462 -0.00000000 -3.64482841 6 8.92692700 -0.00000000 -2.89793532 6 10.87066642 -0.00000000 -4.66501794 6 10.31566545 -0.00000000 -7.23167193 6 7.79849492 -0.00000000 -8.00849363 6 5.86191268 -0.00000000 -6.24363041 1 3.92147725 -0.00000000 -6.89427834 1 7.34599723 -0.00000000 -10.00601369 1 11.82308102 -0.00000000 -8.61696213 1 12.81888617 -0.00000000 -4.03369602 1 9.37721388 -0.00000000 -0.89811121 1 5.13211416 -0.00000000 0.23838840 1 1.09222260 -0.00000000 -3.90822078 8 -2.44420638 0.00000000 -1.03109034 1 -3.68635623 0.00000000 0.29740516 1 0.26953206 -1.67487207 1.27445078 1 0.26953206 1.67487207 1.27445078 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.666681D+00 0.169453D+01 0.565236D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.666681D+00 0.169453D+01 0.565236D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.118265D+03 0.175251D+02 0.194993D+02 aniso 0.958998D+02 0.142109D+02 0.158117D+02 xx 0.163046D+03 0.241610D+02 0.268827D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.673649D+02 0.998244D+01 0.111070D+02 zx -0.273637D+02 -0.405488D+01 -0.451166D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.124384D+03 0.184318D+02 0.205082D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H10O1\ESSELMAN\22-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H10O cinnamyl alcohol\\0,1\C,0.035121284,0.,-0.0215201 007\C,-0.035420539,0.,1.4786835377\C,1.0300111485,0.,2.280476064\C,1.0 431979593,0.,3.7490145542\C,2.2761450099,0.,4.4143325171\C,2.348589300 6,0.,5.8025492608\C,1.1839640624,0.,6.5606070397\C,-0.0515595549,0.,5. 9150319902\C,-0.1221401953,0.,4.5303153404\H,-1.0938786286,0.,4.052130 2885\H,-0.9656685636,0.,6.4973375037\H,1.2346053747,0.,7.6427935195\H, 3.31605539,0.,6.2908982059\H,3.1902811907,0.,3.830337465\H,2.017903984 6,0.,1.8219591791\H,-1.0451457456,0.,1.8758835739\O,-1.3028049756,0.,- 0.5228209014\H,-1.2748899355,0.,-1.4848548494\H,0.5760112244,0.8863041 314,-0.3786604207\H,0.5760112244,-0.8863041314,-0.3786604207\\Version= ES64L-G16RevC.01\State=1-A'\HF=-424.3044727\RMSD=2.813e-09\RMSF=1.746e -05\ZeroPoint=0.1650674\Thermal=0.1730577\ETot=-424.131415\HTot=-424.1 304709\GTot=-424.1725712\Dipole=0.4692564,0.,-0.4735631\DipoleDeriv=0. 7612164,0.,0.5026845,0.,0.4002279,0.,0.269664,0.,0.4793619,0.0001772,0 .,-0.0844196,0.,-0.1996474,0.,-0.0093735,0.,0.085571,0.0977168,0.,-0.2 659231,0.,-0.1394198,0.,-0.0277614,0.,0.1060214,-0.0496551,0.,0.126972 6,0.,0.0017246,0.,0.1023458,0.,0.3269814,0.032269,0.,-0.1203081,0.,-0. 1310077,0.,-0.1103618,0.,-0.1473196,0.0923513,0.,0.099673,0.,-0.138238 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Polar=116.5293191,0.,67.3648625,19.5803451,0.,170.9011539\Quadrupole=- 2.0783907,-6.5629343,8.641325,0.,-1.950235,0.\PG=CS [SG(C9H8O1),X(H2)] \NImag=2\\0.47935370,0.,0.54677395,-0.03967254,0.,0.50137996,-0.084992 85,0.,0.03035129,0.78449405,0.,-0.06747441,0.,0.,0.13714727,0.00720613 ,0.,-0.20614590,0.10736304,0.,0.62621104,0.00556347,0.,-0.00628638,-0. 37991532,0.,-0.18780929,0.76856396,0.,0.00311970,0.,0.,-0.05502400,0., 0.,0.12734172,-0.02281155,0.,-0.02327725,-0.17760215,0.,-0.24582561,0. 09949540,0.,0.64005895,-0.00384320,0.,0.00077363,0.00705281,0.,-0.0312 4022,-0.10368155,0.,-0.00215376,0.65401783,0.,0.00955270,0.,0.,0.00298 592,0.,0.,-0.05807380,0.,0.,0.15551158,-0.00342802,0.,0.00480459,-0.02 072020,0.,-0.03413831,0.02158579,0.,-0.22111965,-0.00443287,0.,0.63547 632,0.00083086,0.,-0.00097962,0.00271481,0.,0.00655530,-0.00174493,0., -0.01567745,-0.26695894,0.,-0.09759527,0.68993483,0.,0.00002507,0.,0., 0.00204802,0.,0.,0.00453116,0.,0.,-0.06687577,0.,0.,0.13332633,-0.0002 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WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 43 minutes 14.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 43.4 seconds. File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 17:52:40 2025.