Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385373/Gau-567533.inp" -scrdir="/scratch/webmo-1704971/385373/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 567534. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jun-2026 ****************************************** ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=413000/1,3; 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; ---------------------- C8H6O3 piperonal 413 K ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 6 A8 5 D7 0 O 10 B10 7 A9 6 D8 0 H 10 B11 7 A10 6 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 O 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.43193 B2 1.35845 B3 1.33439 B4 1.34003 B5 1.34384 B6 1.34734 B7 1.3409 B8 1.10318 B9 1.35856 B10 1.20927 B11 1.11468 B12 1.10424 B13 1.10307 B14 1.35807 B15 1.11606 B16 1.11606 A1 105.63828 A2 110.81308 A3 120.75893 A4 118.95685 A5 120.16427 A6 120.94362 A7 118.5824 A8 119.77004 A9 125.90062 A10 116.73056 A11 118.18709 A12 119.98372 A13 110.93026 A14 109.57763 A15 109.57763 D1 0. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 -180. D9 0. D10 180. D11 -180. D12 180. D13 118.76901 D14 -118.76901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4319 estimate D2E/DX2 ! ! R2 R(1,15) 1.4316 estimate D2E/DX2 ! ! R3 R(1,16) 1.1161 estimate D2E/DX2 ! ! R4 R(1,17) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.3584 estimate D2E/DX2 ! ! R6 R(3,4) 1.3344 estimate D2E/DX2 ! ! R7 R(3,8) 1.3409 estimate D2E/DX2 ! ! R8 R(4,5) 1.34 estimate D2E/DX2 ! ! R9 R(4,15) 1.3581 estimate D2E/DX2 ! ! R10 R(5,6) 1.3438 estimate D2E/DX2 ! ! R11 R(5,14) 1.1031 estimate D2E/DX2 ! ! R12 R(6,7) 1.3473 estimate D2E/DX2 ! ! R13 R(6,13) 1.1042 estimate D2E/DX2 ! ! R14 R(7,8) 1.346 estimate D2E/DX2 ! ! R15 R(7,10) 1.3586 estimate D2E/DX2 ! ! R16 R(8,9) 1.1032 estimate D2E/DX2 ! ! R17 R(10,11) 1.2093 estimate D2E/DX2 ! ! R18 R(10,12) 1.1147 estimate D2E/DX2 ! ! A1 A(2,1,15) 107.0215 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.5776 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.5776 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.6031 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.6031 estimate D2E/DX2 ! ! A6 A(16,1,17) 111.3579 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.6383 estimate D2E/DX2 ! ! A8 A(2,3,4) 110.8131 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.2433 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.9436 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.7589 estimate D2E/DX2 ! ! A12 A(3,4,15) 110.9303 estimate D2E/DX2 ! ! A13 A(5,4,15) 128.3108 estimate D2E/DX2 ! ! A14 A(4,5,6) 118.9569 estimate D2E/DX2 ! ! A15 A(4,5,14) 119.9837 estimate D2E/DX2 ! ! A16 A(6,5,14) 121.0594 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.1643 estimate D2E/DX2 ! ! A18 A(5,6,13) 118.1871 estimate D2E/DX2 ! ! A19 A(7,6,13) 121.6486 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.6723 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.77 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.5577 estimate D2E/DX2 ! ! A23 A(3,8,7) 118.5041 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.5824 estimate D2E/DX2 ! ! A25 A(7,8,9) 122.9135 estimate D2E/DX2 ! ! A26 A(7,10,11) 125.9006 estimate D2E/DX2 ! ! A27 A(7,10,12) 116.7306 estimate D2E/DX2 ! ! A28 A(11,10,12) 117.3688 estimate D2E/DX2 ! ! A29 A(1,15,4) 105.5969 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(16,1,2,3) 118.769 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -118.769 estimate D2E/DX2 ! ! D4 D(2,1,15,4) 0.0 estimate D2E/DX2 ! ! D5 D(16,1,15,4) -118.7525 estimate D2E/DX2 ! ! D6 D(17,1,15,4) 118.7525 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,15) 0.0 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(8,3,4,15) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D14 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D15 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D16 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,14) 180.0 estimate D2E/DX2 ! ! D19 D(15,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(15,4,5,14) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,15,1) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,15,1) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) -180.0 estimate D2E/DX2 ! ! D29 D(13,6,7,8) -180.0 estimate D2E/DX2 ! ! D30 D(13,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,10,11) -180.0 estimate D2E/DX2 ! ! D36 D(6,7,10,12) 0.0 estimate D2E/DX2 ! ! D37 D(8,7,10,11) 0.0 estimate D2E/DX2 ! ! D38 D(8,7,10,12) 180.0 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= 95 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.431934 3 6 0 1.308163 0.000000 1.798122 4 6 0 2.100978 0.000000 0.724790 5 6 0 3.434396 0.000000 0.857705 6 6 0 3.965178 0.000000 2.092277 7 6 0 3.162403 0.000000 3.174346 8 6 0 1.823575 -0.000000 3.036014 9 1 0 1.132129 -0.000000 3.895613 10 6 0 3.707574 0.000000 4.418719 11 8 0 3.094903 0.000000 5.461291 12 1 0 4.820653 0.000000 4.478454 13 1 0 5.065340 0.000000 2.187033 14 1 0 4.077712 0.000000 -0.038351 15 8 0 1.368923 0.000000 -0.419084 16 1 0 -0.506084 -0.921744 -0.373973 17 1 0 -0.506084 0.921744 -0.373973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431934 0.000000 3 C 2.223631 1.358450 0.000000 4 C 2.222483 2.216791 1.334390 0.000000 5 C 3.539877 3.482070 2.324919 1.340025 0.000000 6 C 4.483331 4.019787 2.673247 2.311982 1.343837 7 C 4.480766 3.610650 2.309155 2.669634 2.332553 8 C 3.541583 2.428682 1.340905 2.327812 2.709201 9 H 4.056787 2.711352 2.104865 3.315537 3.811734 10 C 5.768117 4.760986 3.553125 4.028183 3.571476 11 O 6.277271 5.080762 4.075690 4.839662 4.616087 12 H 6.579912 5.702629 4.418343 4.635366 3.877051 13 H 5.517317 5.121313 3.777252 3.305389 2.104066 14 H 4.077892 4.334682 3.323106 2.118929 1.103074 15 O 1.431636 2.302220 2.218039 1.358070 2.428244 16 H 1.116059 2.089745 2.976425 2.975511 4.230133 17 H 1.116059 2.089745 2.976425 2.975511 4.230133 6 7 8 9 10 6 C 0.000000 7 C 1.347338 0.000000 8 C 2.340321 1.345955 0.000000 9 H 3.358301 2.154585 1.103181 0.000000 10 C 2.340660 1.358556 2.336947 2.628032 0.000000 11 O 3.479602 2.287941 2.738292 2.510743 1.209265 12 H 2.534892 2.109619 3.326125 3.734289 1.114681 13 H 1.104236 2.143819 3.351091 4.288286 2.612269 14 H 2.133598 3.340540 3.812198 4.914522 4.472412 15 O 3.612129 4.016131 3.484883 4.321190 5.373418 16 H 5.188852 5.186326 4.231422 4.665053 6.447823 17 H 5.188852 5.186326 4.231422 4.665053 6.447823 11 12 13 14 15 11 O 0.000000 12 H 1.985996 0.000000 13 H 3.821438 2.304448 0.000000 14 H 5.586768 4.577497 2.434696 0.000000 15 O 6.128444 5.991687 4.522759 2.735415 0.000000 16 H 6.918601 7.264281 6.200736 4.687583 2.089808 17 H 6.918601 7.264281 6.200736 4.687583 2.089808 16 17 16 H 0.000000 17 H 1.843487 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.384042 2.602007 0.000000 2 8 0 -0.003987 2.220059 0.000000 3 6 0 0.000000 0.861616 0.000000 4 6 0 -1.245917 0.383820 0.000000 5 6 0 -1.473487 -0.936740 -0.000000 6 6 0 -0.425222 -1.777596 -0.000000 7 6 0 0.831771 -1.292532 -0.000000 8 6 0 1.055564 0.034688 0.000000 9 1 0 2.068453 0.471797 0.000000 10 6 0 1.885644 -2.149870 -0.000000 11 8 0 3.053864 -1.837488 -0.000000 12 1 0 1.646316 -3.238555 -0.000000 13 1 0 -0.627352 -2.863174 -0.000000 14 1 0 -2.508674 -1.317739 -0.000000 15 8 0 -2.153083 1.394465 0.000000 16 1 0 -1.609476 3.189507 0.921744 17 1 0 -1.609476 3.189507 -0.921744 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0174198 0.7977068 0.6336231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 257 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 587.7824363238 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 333 RedAO= T EigKep= 1.32D-06 NBF= 235 98 NBsUse= 332 1.00D-06 EigRej= 6.11D-07 NBFU= 234 98 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") (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') 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) = -534.241000467 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0018 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19560 -19.18890 -19.10779 -10.31573 -10.25134 Alpha occ. eigenvalues -- -10.24371 -10.24236 -10.19244 -10.19079 -10.18755 Alpha occ. eigenvalues -- -10.17552 -1.16146 -1.06630 -1.04541 -0.91610 Alpha occ. eigenvalues -- -0.81446 -0.79123 -0.72297 -0.67490 -0.65871 Alpha occ. eigenvalues -- -0.60381 -0.56122 -0.54829 -0.54455 -0.51070 Alpha occ. eigenvalues -- -0.46873 -0.46496 -0.45714 -0.44319 -0.42310 Alpha occ. eigenvalues -- -0.41818 -0.40711 -0.40343 -0.39993 -0.37287 Alpha occ. eigenvalues -- -0.34034 -0.27811 -0.25815 -0.24219 Alpha virt. eigenvalues -- -0.07016 -0.01997 -0.00415 0.00482 0.01939 Alpha virt. eigenvalues -- 0.02242 0.02476 0.03270 0.03771 0.04583 Alpha virt. eigenvalues -- 0.05961 0.06170 0.06765 0.08039 0.08224 Alpha virt. eigenvalues -- 0.10005 0.10211 0.10875 0.11354 0.11923 Alpha virt. eigenvalues -- 0.12236 0.13498 0.13825 0.14055 0.15339 Alpha virt. eigenvalues -- 0.15342 0.15885 0.16266 0.17006 0.18219 Alpha virt. eigenvalues -- 0.18892 0.19142 0.19723 0.19932 0.20126 Alpha virt. eigenvalues -- 0.20984 0.21727 0.22042 0.22998 0.23274 Alpha virt. eigenvalues -- 0.24406 0.24871 0.26539 0.26606 0.27776 Alpha virt. eigenvalues -- 0.27838 0.29070 0.29202 0.29842 0.30047 Alpha virt. eigenvalues -- 0.30943 0.31736 0.32665 0.33657 0.34711 Alpha virt. eigenvalues -- 0.35684 0.36119 0.37202 0.39807 0.41720 Alpha virt. eigenvalues -- 0.42665 0.43575 0.44577 0.46808 0.47597 Alpha virt. eigenvalues -- 0.47770 0.47885 0.50464 0.51049 0.51530 Alpha virt. eigenvalues -- 0.52283 0.53432 0.56483 0.56883 0.57468 Alpha virt. eigenvalues -- 0.58473 0.59548 0.60384 0.60635 0.62635 Alpha virt. eigenvalues -- 0.62783 0.63902 0.65733 0.66993 0.67374 Alpha virt. eigenvalues -- 0.68422 0.70147 0.70224 0.71554 0.72986 Alpha virt. eigenvalues -- 0.75672 0.76024 0.77698 0.78163 0.79443 Alpha virt. eigenvalues -- 0.79565 0.81410 0.81562 0.82696 0.83980 Alpha virt. eigenvalues -- 0.85465 0.87386 0.89729 0.89896 0.90909 Alpha virt. eigenvalues -- 0.93222 0.93838 0.94367 0.96982 0.97406 Alpha virt. eigenvalues -- 0.99550 1.00282 1.04996 1.06249 1.06408 Alpha virt. eigenvalues -- 1.08018 1.09457 1.10559 1.13236 1.14911 Alpha virt. eigenvalues -- 1.15636 1.15812 1.16403 1.18089 1.19206 Alpha virt. eigenvalues -- 1.20767 1.22485 1.23065 1.23930 1.27691 Alpha virt. eigenvalues -- 1.27812 1.32105 1.34541 1.35346 1.35527 Alpha virt. eigenvalues -- 1.36061 1.39720 1.41895 1.45179 1.48246 Alpha virt. eigenvalues -- 1.48486 1.52035 1.53340 1.53710 1.57068 Alpha virt. eigenvalues -- 1.58129 1.59643 1.62316 1.64203 1.67776 Alpha virt. eigenvalues -- 1.70783 1.73800 1.74513 1.75222 1.78989 Alpha virt. eigenvalues -- 1.79486 1.81567 1.83697 1.85836 1.90052 Alpha virt. eigenvalues -- 1.90666 1.93904 1.97615 1.98061 2.01198 Alpha virt. eigenvalues -- 2.02275 2.09251 2.10349 2.15634 2.16220 Alpha virt. eigenvalues -- 2.17952 2.19554 2.19918 2.23921 2.37353 Alpha virt. eigenvalues -- 2.38814 2.42319 2.43119 2.48667 2.51748 Alpha virt. eigenvalues -- 2.53519 2.55444 2.58580 2.61209 2.64024 Alpha virt. eigenvalues -- 2.65378 2.65710 2.67913 2.72337 2.74535 Alpha virt. eigenvalues -- 2.74613 2.77519 2.85959 2.87653 2.89641 Alpha virt. eigenvalues -- 2.90466 2.93519 2.94470 2.95136 3.04416 Alpha virt. eigenvalues -- 3.07744 3.09031 3.16241 3.16321 3.18798 Alpha virt. eigenvalues -- 3.19751 3.22112 3.22625 3.26308 3.26942 Alpha virt. eigenvalues -- 3.27425 3.28092 3.31305 3.31805 3.34171 Alpha virt. eigenvalues -- 3.35940 3.36809 3.39129 3.40740 3.43564 Alpha virt. eigenvalues -- 3.44970 3.48458 3.48704 3.51367 3.57544 Alpha virt. eigenvalues -- 3.60014 3.61137 3.61183 3.64018 3.65643 Alpha virt. eigenvalues -- 3.66351 3.68391 3.68998 3.72206 3.72473 Alpha virt. eigenvalues -- 3.72773 3.79390 3.81290 3.82983 3.85493 Alpha virt. eigenvalues -- 3.91593 3.92387 3.97268 4.01866 4.03773 Alpha virt. eigenvalues -- 4.04709 4.07930 4.08501 4.09541 4.12467 Alpha virt. eigenvalues -- 4.18945 4.27582 4.52330 4.57487 4.79176 Alpha virt. eigenvalues -- 4.87180 4.99739 5.03903 5.04105 5.05696 Alpha virt. eigenvalues -- 5.29103 5.40859 5.44866 5.60567 5.74079 Alpha virt. eigenvalues -- 5.98245 6.12237 6.80990 6.88997 6.92792 Alpha virt. eigenvalues -- 6.95695 6.98179 7.03531 7.08107 7.09802 Alpha virt. eigenvalues -- 7.11079 7.23401 7.27199 7.28142 7.36288 Alpha virt. eigenvalues -- 7.42569 7.52856 23.67577 23.95083 24.15895 Alpha virt. eigenvalues -- 24.17853 24.22866 24.25304 24.28081 24.33469 Alpha virt. eigenvalues -- 50.01867 50.02528 50.05682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.748713 0.223803 -0.014896 -0.121562 -0.221159 0.110342 2 O 0.223803 8.476318 0.125700 0.161941 0.009472 -0.001398 3 C -0.014896 0.125700 7.637350 0.146753 -2.435371 0.157178 4 C -0.121562 0.161941 0.146753 9.184162 -2.102469 1.046747 5 C -0.221159 0.009472 -2.435371 -2.102469 11.131277 -1.752446 6 C 0.110342 -0.001398 0.157178 1.046747 -1.752446 9.080212 7 C -0.019203 -0.062351 -0.762243 -1.941498 1.173767 -0.867384 8 C 0.012725 -0.321509 0.487918 -1.179247 0.405637 -0.994331 9 H 0.006114 -0.004035 -0.054671 -0.025752 -0.035021 0.065706 10 C -0.010048 0.008723 0.033469 -0.165433 0.412084 -0.795985 11 O -0.000302 0.000492 -0.001710 0.012879 0.001010 0.013171 12 H 0.000195 0.000030 -0.002196 0.032948 0.051450 0.198160 13 H 0.000409 0.000228 0.002212 0.042254 -0.043472 0.462536 14 H -0.000562 0.000159 -0.033248 -0.061571 0.466647 -0.054327 15 O 0.284389 -0.022973 0.378845 0.384829 -0.925749 0.046373 16 H 0.423304 -0.055014 0.005556 -0.000788 0.002466 0.000089 17 H 0.423304 -0.055014 0.005556 -0.000788 0.002466 0.000089 7 8 9 10 11 12 1 C -0.019203 0.012725 0.006114 -0.010048 -0.000302 0.000195 2 O -0.062351 -0.321509 -0.004035 0.008723 0.000492 0.000030 3 C -0.762243 0.487918 -0.054671 0.033469 -0.001710 -0.002196 4 C -1.941498 -1.179247 -0.025752 -0.165433 0.012879 0.032948 5 C 1.173767 0.405637 -0.035021 0.412084 0.001010 0.051450 6 C -0.867384 -0.994331 0.065706 -0.795985 0.013171 0.198160 7 C 7.687558 1.085924 0.042785 -0.356460 -0.157765 -0.278702 8 C 1.085924 6.264171 0.399741 0.161521 -0.043407 -0.071618 9 H 0.042785 0.399741 0.520354 -0.048971 0.002391 0.000210 10 C -0.356460 0.161521 -0.048971 5.725238 0.474754 0.400535 11 O -0.157765 -0.043407 0.002391 0.474754 8.210019 -0.076197 12 H -0.278702 -0.071618 0.000210 0.400535 -0.076197 0.672134 13 H -0.106007 -0.008491 -0.000344 -0.013829 0.000089 0.007992 14 H 0.020893 -0.002774 0.000105 0.006288 -0.000004 0.000078 15 O -0.049682 0.023180 0.000356 -0.013250 -0.000098 -0.000036 16 H -0.000007 0.003121 -0.000011 -0.000136 0.000002 0.000000 17 H -0.000007 0.003121 -0.000011 -0.000136 0.000002 0.000000 13 14 15 16 17 1 C 0.000409 -0.000562 0.284389 0.423304 0.423304 2 O 0.000228 0.000159 -0.022973 -0.055014 -0.055014 3 C 0.002212 -0.033248 0.378845 0.005556 0.005556 4 C 0.042254 -0.061571 0.384829 -0.000788 -0.000788 5 C -0.043472 0.466647 -0.925749 0.002466 0.002466 6 C 0.462536 -0.054327 0.046373 0.000089 0.000089 7 C -0.106007 0.020893 -0.049682 -0.000007 -0.000007 8 C -0.008491 -0.002774 0.023180 0.003121 0.003121 9 H -0.000344 0.000105 0.000356 -0.000011 -0.000011 10 C -0.013829 0.006288 -0.013250 -0.000136 -0.000136 11 O 0.000089 -0.000004 -0.000098 0.000002 0.000002 12 H 0.007992 0.000078 -0.000036 0.000000 0.000000 13 H 0.571721 -0.008110 -0.000500 -0.000001 -0.000001 14 H -0.008110 0.573853 -0.003258 -0.000005 -0.000005 15 O -0.000500 -0.003258 8.493870 -0.053811 -0.053811 16 H -0.000001 -0.000005 -0.053811 0.606893 -0.065414 17 H -0.000001 -0.000005 -0.053811 -0.065414 0.606893 Mulliken charges: 1 1 C 0.154432 2 O -0.484571 3 C 0.323797 4 C 0.586595 5 C -0.140590 6 C -0.714734 7 C 0.590381 8 C -0.225680 9 H 0.131056 10 C 0.181636 11 O -0.435327 12 H 0.065016 13 H 0.093312 14 H 0.095841 15 O -0.488675 16 H 0.133755 17 H 0.133755 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421943 2 O -0.484571 3 C 0.323797 4 C 0.586595 5 C -0.044749 6 C -0.621422 7 C 0.590381 8 C -0.094624 10 C 0.246652 11 O -0.435327 15 O -0.488675 Electronic spatial extent (au): = 1679.4379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2379 Y= 1.4963 Z= 0.0000 Tot= 4.4943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1467 YY= -54.3647 ZZ= -62.6902 XY= 3.7585 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0795 YY= 9.7025 ZZ= 1.3770 XY= 3.7585 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.1415 YYY= 21.2799 ZZZ= 0.0000 XYY= -28.4042 XXY= 28.9442 XXZ= 0.0000 XZZ= 0.0209 YZZ= 8.0285 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1147.8106 YYYY= -1020.8451 ZZZZ= -71.3848 XXXY= 390.7160 XXXZ= -0.0000 YYYX= 232.2819 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -370.6188 XXZZ= -171.4860 YYZZ= -195.2333 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 82.6140 N-N= 5.877824363238D+02 E-N=-2.425025980845D+03 KE= 5.332562677084D+02 Symmetry A' KE= 5.113034370499D+02 Symmetry A" KE= 2.195283065846D+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 -0.015797739 -0.000000000 -0.008334584 2 8 -0.011954746 -0.000000000 -0.004592063 3 6 -0.032859315 0.000000000 0.017720356 4 6 -0.003101675 -0.000000000 -0.039712184 5 6 0.037496729 -0.000000000 -0.063485136 6 6 0.056972093 0.000000000 -0.004931692 7 6 -0.003901297 -0.000000000 -0.023451756 8 6 -0.068667650 0.000000000 0.030109414 9 1 0.013029150 -0.000000000 -0.006083741 10 6 0.049139930 0.000000001 0.076259442 11 8 -0.010029803 0.000000000 0.016058373 12 1 -0.000414518 -0.000000000 -0.003645470 13 1 -0.012983899 -0.000000000 0.003196163 14 1 -0.007196104 0.000000000 0.009378000 15 8 -0.002288207 -0.000000000 -0.006984536 16 1 0.006278525 0.011872557 0.004249707 17 1 0.006278525 -0.011872557 0.004249707 ------------------------------------------------------------------- Cartesian Forces: Max 0.076259442 RMS 0.023404103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096747771 RMS 0.018390163 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01459 0.02545 0.02637 0.02637 0.02711 Eigenvalues --- 0.02752 0.02795 0.02807 0.02813 0.02838 Eigenvalues --- 0.02851 0.02858 0.07588 0.10025 0.11640 Eigenvalues --- 0.11899 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22447 0.23511 0.23827 0.24634 Eigenvalues --- 0.25000 0.25000 0.31967 0.31967 0.32109 Eigenvalues --- 0.33218 0.33333 0.33344 0.37791 0.39652 Eigenvalues --- 0.48475 0.49822 0.50496 0.52705 0.53240 Eigenvalues --- 0.55791 0.56102 0.56673 0.56946 1.00302 RFO step: Lambda=-4.96169590D-02 EMin= 1.45919485D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05807099 RMS(Int)= 0.00033047 Iteration 2 RMS(Cart)= 0.00045804 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003166 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70596 0.00429 0.00000 0.00405 0.00401 2.70997 R2 2.70540 0.00692 0.00000 0.00943 0.00939 2.71479 R3 2.10905 -0.01408 0.00000 -0.03812 -0.03812 2.07093 R4 2.10905 -0.01408 0.00000 -0.03812 -0.03812 2.07093 R5 2.56710 0.01138 0.00000 0.02167 0.02169 2.58879 R6 2.52163 0.05569 0.00000 0.09256 0.09256 2.61419 R7 2.53394 0.03654 0.00000 0.05904 0.05901 2.59295 R8 2.53228 0.04402 0.00000 0.07059 0.07056 2.60284 R9 2.56638 0.00653 0.00000 0.01290 0.01291 2.57929 R10 2.53948 0.05306 0.00000 0.08647 0.08649 2.62598 R11 2.08451 -0.01181 0.00000 -0.03084 -0.03084 2.05366 R12 2.54610 0.06064 0.00000 0.10031 0.10036 2.64646 R13 2.08670 -0.01266 0.00000 -0.03316 -0.03316 2.05354 R14 2.54349 0.06548 0.00000 0.10783 0.10786 2.65134 R15 2.56730 0.09675 0.00000 0.16623 0.16623 2.73353 R16 2.08471 -0.01291 0.00000 -0.03370 -0.03370 2.05101 R17 2.28518 0.01893 0.00000 0.01798 0.01798 2.30316 R18 2.10644 -0.00061 0.00000 -0.00164 -0.00164 2.10480 A1 1.86788 0.00834 0.00000 0.01319 0.01309 1.88096 A2 1.91249 -0.00165 0.00000 -0.00039 -0.00038 1.91212 A3 1.91249 -0.00165 0.00000 -0.00039 -0.00038 1.91212 A4 1.91294 -0.00220 0.00000 -0.00368 -0.00368 1.90926 A5 1.91294 -0.00220 0.00000 -0.00368 -0.00368 1.90926 A6 1.94356 -0.00031 0.00000 -0.00436 -0.00438 1.93919 A7 1.84374 0.00361 0.00000 0.00794 0.00791 1.85164 A8 1.93405 -0.00858 0.00000 -0.01601 -0.01592 1.91813 A9 2.23827 0.00332 0.00000 0.00308 0.00309 2.24136 A10 2.11086 0.00526 0.00000 0.01293 0.01284 2.12370 A11 2.10764 0.00633 0.00000 0.01631 0.01621 2.12385 A12 1.93610 -0.00794 0.00000 -0.01435 -0.01426 1.92183 A13 2.23945 0.00161 0.00000 -0.00196 -0.00195 2.23750 A14 2.07619 -0.00867 0.00000 -0.03011 -0.03011 2.04608 A15 2.09411 0.00395 0.00000 0.01319 0.01319 2.10730 A16 2.11289 0.00473 0.00000 0.01693 0.01693 2.12981 A17 2.09726 0.00654 0.00000 0.02720 0.02729 2.12455 A18 2.06275 0.00121 0.00000 0.00780 0.00775 2.07051 A19 2.12317 -0.00776 0.00000 -0.03500 -0.03504 2.08813 A20 2.10613 -0.00586 0.00000 -0.01634 -0.01624 2.08989 A21 2.09038 -0.00012 0.00000 -0.00200 -0.00204 2.08834 A22 2.08668 0.00598 0.00000 0.01833 0.01829 2.10496 A23 2.06829 -0.00360 0.00000 -0.01000 -0.00998 2.05831 A24 2.06965 0.00841 0.00000 0.03652 0.03651 2.10617 A25 2.14525 -0.00481 0.00000 -0.02652 -0.02653 2.11871 A26 2.19738 0.00176 0.00000 0.00653 0.00653 2.20391 A27 2.03733 -0.00469 0.00000 -0.02144 -0.02144 2.01589 A28 2.04847 0.00293 0.00000 0.01491 0.01491 2.06338 A29 1.84301 0.00458 0.00000 0.00924 0.00920 1.85221 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.07291 0.00127 0.00000 0.00296 0.00296 2.07587 D3 -2.07291 -0.00127 0.00000 -0.00296 -0.00296 -2.07587 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -2.07262 -0.00162 0.00000 -0.00510 -0.00507 -2.07769 D6 2.07262 0.00162 0.00000 0.00510 0.00507 2.07769 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.096748 0.000450 NO RMS Force 0.018390 0.000300 NO Maximum Displacement 0.244606 0.001800 NO RMS Displacement 0.058039 0.001200 NO Predicted change in Energy=-2.701936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032938 -0.000000 -0.040821 2 8 0 -0.047037 0.000000 1.393165 3 6 0 1.265424 0.000000 1.785788 4 6 0 2.089356 0.000000 0.674550 5 6 0 3.461750 0.000000 0.791421 6 6 0 3.990486 0.000000 2.076507 7 6 0 3.169139 0.000000 3.210812 8 6 0 1.774226 0.000000 3.060099 9 1 0 1.112608 0.000000 3.920469 10 6 0 3.767595 0.000000 4.527728 11 8 0 3.171399 0.000000 5.590731 12 1 0 4.881215 0.000000 4.548394 13 1 0 5.070677 0.000000 2.195135 14 1 0 4.094476 0.000000 -0.092145 15 8 0 1.339360 -0.000000 -0.465829 16 1 0 -0.528988 -0.903730 -0.412542 17 1 0 -0.528988 0.903730 -0.412542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434055 0.000000 3 C 2.241036 1.369929 0.000000 4 C 2.239618 2.254014 1.383370 0.000000 5 C 3.592419 3.560012 2.410937 1.377362 0.000000 6 C 4.546539 4.094941 2.740525 2.362155 1.389607 7 C 4.563596 3.694269 2.377987 2.756548 2.437022 8 C 3.589087 2.468940 1.372132 2.406273 2.827479 9 H 4.123602 2.780655 2.140144 3.389694 3.912725 10 C 5.942701 4.937298 3.712021 4.202793 3.748805 11 O 6.479364 5.289413 4.255624 5.033851 4.808086 12 H 6.723823 5.851763 4.550378 4.775054 4.016183 13 H 5.571929 5.180170 3.827208 3.346709 2.135196 14 H 4.127734 4.399804 3.395611 2.146702 1.086752 15 O 1.436605 2.319042 2.252831 1.364903 2.466824 16 H 1.095888 2.075954 2.978137 2.975605 4.265237 17 H 1.095888 2.075954 2.978137 2.975605 4.265237 6 7 8 9 10 6 C 0.000000 7 C 1.400449 0.000000 8 C 2.424718 1.403031 0.000000 9 H 3.417948 2.175530 1.085346 0.000000 10 C 2.461334 1.446520 2.475370 2.723549 0.000000 11 O 3.608417 2.379920 2.890708 2.651112 1.218780 12 H 2.627474 2.172632 3.445055 3.820560 1.113811 13 H 1.086686 2.155794 3.408043 4.317764 2.671893 14 H 2.171145 3.430128 3.914103 4.999261 4.631424 15 O 3.673138 4.106797 3.552644 4.392156 5.552652 16 H 5.238105 5.255622 4.263890 4.720864 6.609360 17 H 5.238105 5.255622 4.263890 4.720864 6.609360 11 12 13 14 15 11 O 0.000000 12 H 2.002482 0.000000 13 H 3.890672 2.360873 0.000000 14 H 5.757357 4.706757 2.486890 0.000000 15 O 6.327582 6.138988 4.582954 2.780343 0.000000 16 H 7.109774 7.395804 6.242833 4.721843 2.076124 17 H 7.109774 7.395804 6.242833 4.721843 2.076124 16 17 16 H 0.000000 17 H 1.807460 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.407187 2.649963 -0.000000 2 8 0 -0.022871 2.275549 -0.000000 3 6 0 -0.000000 0.905810 -0.000000 4 6 0 -1.292718 0.413273 -0.000000 5 6 0 -1.551530 -0.939555 0.000000 6 6 0 -0.457433 -1.796269 0.000000 7 6 0 0.856792 -1.312462 0.000000 8 6 0 1.089116 0.071201 -0.000000 9 1 0 2.096407 0.475354 -0.000000 10 6 0 1.962668 -2.244909 0.000000 11 8 0 3.147332 -1.958563 0.000000 12 1 0 1.681255 -3.322584 0.000000 13 1 0 -0.635493 -2.868268 0.000000 14 1 0 -2.573334 -1.309618 0.000000 15 8 0 -2.187640 1.443843 -0.000000 16 1 0 -1.630829 3.228087 0.903730 17 1 0 -1.630829 3.228087 -0.903730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9014547 0.7488828 0.5975635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 257 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1425557569 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 333 RedAO= T EigKep= 1.92D-06 NBF= 235 98 NBsUse= 332 1.00D-06 EigRej= 8.97D-07 NBFU= 234 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385373/Gau-567534.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 0.002815 Ang= 0.32 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") (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') 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) = -534.266948372 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0037 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 -0.004496212 -0.000000000 -0.001260755 2 8 -0.000129042 -0.000000000 -0.001803144 3 6 0.000440752 0.000000000 0.007314571 4 6 0.002063033 -0.000000000 -0.004313033 5 6 0.002110526 -0.000000000 -0.010219373 6 6 0.004405427 0.000000000 0.004863350 7 6 -0.002265860 -0.000000000 -0.015011701 8 6 -0.013482318 -0.000000000 0.001498449 9 1 0.003450180 0.000000000 0.000098144 10 6 0.009721839 0.000000000 0.022761506 11 8 -0.000748042 -0.000000000 -0.008106708 12 1 -0.002081144 -0.000000000 -0.003433976 13 1 -0.001943452 0.000000000 0.001305359 14 1 -0.001368269 0.000000000 0.002901851 15 8 0.001137514 0.000000000 0.001497053 16 1 0.001592535 0.001633046 0.000954204 17 1 0.001592535 -0.001633046 0.000954204 ------------------------------------------------------------------- Cartesian Forces: Max 0.022761506 RMS 0.005251580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013067154 RMS 0.002445613 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.59D-02 DEPred=-2.70D-02 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9600D-01 Trust test= 9.60D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01455 0.02535 0.02637 0.02637 0.02713 Eigenvalues --- 0.02752 0.02795 0.02808 0.02813 0.02839 Eigenvalues --- 0.02851 0.02858 0.07505 0.09989 0.11737 Eigenvalues --- 0.12007 0.15813 0.16000 0.16000 0.16020 Eigenvalues --- 0.21929 0.22446 0.23531 0.23816 0.24631 Eigenvalues --- 0.24999 0.25004 0.31883 0.31967 0.32123 Eigenvalues --- 0.33195 0.33270 0.33348 0.37794 0.39691 Eigenvalues --- 0.48593 0.49908 0.50600 0.51494 0.52991 Eigenvalues --- 0.55505 0.56076 0.56703 0.59703 1.01208 RFO step: Lambda=-1.17765709D-03 EMin= 1.45504953D-02 Quartic linear search produced a step of 0.12234. Iteration 1 RMS(Cart)= 0.00904971 RMS(Int)= 0.00009907 Iteration 2 RMS(Cart)= 0.00011152 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000429 ClnCor: largest displacement from symmetrization is 6.57D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70997 -0.00064 0.00049 -0.00300 -0.00252 2.70745 R2 2.71479 0.00093 0.00115 0.00069 0.00183 2.71662 R3 2.07093 -0.00239 -0.00466 -0.00501 -0.00968 2.06125 R4 2.07093 -0.00239 -0.00466 -0.00501 -0.00968 2.06125 R5 2.58879 0.00078 0.00265 0.00002 0.00268 2.59147 R6 2.61419 0.00684 0.01132 0.00551 0.01684 2.63103 R7 2.59295 -0.00221 0.00722 -0.00983 -0.00261 2.59035 R8 2.60284 0.00171 0.00863 -0.00300 0.00562 2.60846 R9 2.57929 -0.00134 0.00158 -0.00381 -0.00222 2.57707 R10 2.62598 0.00480 0.01058 0.00138 0.01196 2.63793 R11 2.05366 -0.00316 -0.00377 -0.00785 -0.01163 2.04204 R12 2.64646 -0.00045 0.01228 -0.01062 0.00165 2.64812 R13 2.05354 -0.00179 -0.00406 -0.00309 -0.00715 2.04639 R14 2.65134 0.00561 0.01320 0.00085 0.01405 2.66539 R15 2.73353 0.01307 0.02034 0.01196 0.03230 2.76583 R16 2.05101 -0.00203 -0.00412 -0.00381 -0.00794 2.04307 R17 2.30316 -0.00670 0.00220 -0.00924 -0.00704 2.29612 R18 2.10480 -0.00214 -0.00020 -0.00732 -0.00752 2.09727 A1 1.88096 0.00024 0.00160 -0.00352 -0.00194 1.87903 A2 1.91212 -0.00005 -0.00005 0.00047 0.00042 1.91254 A3 1.91212 -0.00005 -0.00005 0.00047 0.00042 1.91254 A4 1.90926 -0.00038 -0.00045 -0.00243 -0.00288 1.90638 A5 1.90926 -0.00038 -0.00045 -0.00243 -0.00288 1.90638 A6 1.93919 0.00060 -0.00054 0.00710 0.00656 1.94574 A7 1.85164 0.00096 0.00097 0.00397 0.00493 1.85658 A8 1.91813 -0.00138 -0.00195 -0.00261 -0.00455 1.91358 A9 2.24136 0.00020 0.00038 -0.00189 -0.00152 2.23983 A10 2.12370 0.00118 0.00157 0.00450 0.00607 2.12977 A11 2.12385 0.00173 0.00198 0.00742 0.00940 2.13325 A12 1.92183 -0.00111 -0.00175 -0.00222 -0.00395 1.91789 A13 2.23750 -0.00062 -0.00024 -0.00521 -0.00545 2.23205 A14 2.04608 -0.00285 -0.00368 -0.01011 -0.01380 2.03228 A15 2.10730 0.00202 0.00161 0.00932 0.01094 2.11823 A16 2.12981 0.00083 0.00207 0.00079 0.00286 2.13267 A17 2.12455 -0.00024 0.00334 -0.00304 0.00030 2.12484 A18 2.07051 0.00167 0.00095 0.01072 0.01167 2.08218 A19 2.08813 -0.00143 -0.00429 -0.00768 -0.01197 2.07616 A20 2.08989 0.00380 -0.00199 0.01814 0.01616 2.10605 A21 2.08834 -0.00239 -0.00025 -0.01038 -0.01064 2.07770 A22 2.10496 -0.00142 0.00224 -0.00776 -0.00552 2.09944 A23 2.05831 -0.00362 -0.00122 -0.01692 -0.01813 2.04018 A24 2.10617 0.00468 0.00447 0.02607 0.03053 2.13669 A25 2.11871 -0.00105 -0.00325 -0.00915 -0.01240 2.10631 A26 2.20391 -0.00471 0.00080 -0.02443 -0.02363 2.18028 A27 2.01589 -0.00122 -0.00262 -0.01131 -0.01393 2.00196 A28 2.06338 0.00593 0.00182 0.03574 0.03756 2.10094 A29 1.85221 0.00129 0.00113 0.00438 0.00550 1.85771 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.07587 -0.00034 0.00036 -0.00471 -0.00435 2.07152 D3 -2.07587 0.00034 -0.00036 0.00471 0.00435 -2.07152 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07769 0.00013 -0.00062 0.00284 0.00222 -2.07547 D6 2.07769 -0.00013 0.00062 -0.00284 -0.00222 2.07547 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013067 0.000450 NO RMS Force 0.002446 0.000300 NO Maximum Displacement 0.036548 0.001800 NO RMS Displacement 0.009025 0.001200 NO Predicted change in Energy=-7.749297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035050 -0.000000 -0.042457 2 8 0 -0.050578 0.000000 1.390182 3 6 0 1.260884 0.000000 1.791008 4 6 0 2.091679 0.000000 0.673765 5 6 0 3.467933 0.000000 0.779873 6 6 0 3.991587 0.000000 2.073866 7 6 0 3.163500 0.000000 3.204344 8 6 0 1.759662 0.000000 3.067795 9 1 0 1.120547 0.000000 3.939809 10 6 0 3.775869 0.000000 4.533691 11 8 0 3.162005 0.000000 5.582275 12 1 0 4.885698 0.000000 4.533118 13 1 0 5.065790 0.000000 2.210862 14 1 0 4.099648 0.000000 -0.096843 15 8 0 1.339419 -0.000000 -0.463711 16 1 0 -0.524418 -0.901526 -0.413329 17 1 0 -0.524418 0.901525 -0.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432723 0.000000 3 C 2.245226 1.371347 0.000000 4 C 2.244093 2.258875 1.392283 0.000000 5 C 3.598210 3.571049 2.427645 1.380338 0.000000 6 C 4.548916 4.099576 2.745314 2.360071 1.395935 7 C 4.557680 3.690729 2.370120 2.748205 2.443510 8 C 3.590913 2.468066 1.370753 2.416943 2.855307 9 H 4.146547 2.805732 2.153379 3.407366 3.936422 10 C 5.955186 4.952105 3.721218 4.211357 3.766428 11 O 6.469835 5.281508 4.241222 5.023849 4.812136 12 H 6.719349 5.851911 4.545157 4.764572 4.012095 13 H 5.576381 5.181770 3.828001 3.347836 2.144966 14 H 4.135056 4.408584 3.409188 2.150762 1.080599 15 O 1.437574 2.317112 2.256087 1.363726 2.465172 16 H 1.090768 2.071213 2.976432 2.972959 4.263255 17 H 1.090768 2.071213 2.976432 2.972959 4.263255 6 7 8 9 10 6 C 0.000000 7 C 1.401324 0.000000 8 C 2.443233 1.410464 0.000000 9 H 3.424122 2.171305 1.081146 0.000000 10 C 2.469266 1.463612 2.492779 2.720925 0.000000 11 O 3.605154 2.377931 2.879093 2.620161 1.215054 12 H 2.616745 2.175225 3.452431 3.811611 1.109829 13 H 1.082904 2.146093 3.415380 4.307459 2.656959 14 H 2.173397 3.431357 3.935793 5.016932 4.641840 15 O 3.670599 4.096572 3.556422 4.408957 5.559705 16 H 5.233850 5.244144 4.260045 4.740092 6.616511 17 H 5.233850 5.244144 4.260045 4.740092 6.616511 11 12 13 14 15 11 O 0.000000 12 H 2.017882 0.000000 13 H 3.871798 2.329228 0.000000 14 H 5.756001 4.696213 2.501786 0.000000 15 O 6.314726 6.127349 4.586849 2.784503 0.000000 16 H 7.095754 7.385759 6.240958 4.721747 2.071032 17 H 7.095754 7.385759 6.240958 4.721747 2.071032 16 17 16 H 0.000000 17 H 1.803051 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.427575 2.639766 0.000000 2 8 0 -0.041394 2.277551 0.000000 3 6 0 0.000000 0.906829 0.000000 4 6 0 -1.296561 0.399501 0.000000 5 6 0 -1.556546 -0.956132 0.000000 6 6 0 -0.446078 -1.802002 -0.000000 7 6 0 0.862538 -1.300771 -0.000000 8 6 0 1.100418 0.089489 -0.000000 9 1 0 2.109936 0.476465 -0.000000 10 6 0 1.983754 -2.241533 -0.000000 11 8 0 3.156963 -1.925405 -0.000000 12 1 0 1.690998 -3.312054 -0.000000 13 1 0 -0.596739 -2.874374 -0.000000 14 1 0 -2.568651 -1.334732 0.000000 15 8 0 -2.195845 1.424701 0.000000 16 1 0 -1.656518 3.209513 0.901526 17 1 0 -1.656518 3.209513 -0.901526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8814486 0.7498039 0.5972836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 257 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.5634820464 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 333 RedAO= T EigKep= 1.96D-06 NBF= 235 98 NBsUse= 332 1.00D-06 EigRej= 9.33D-07 NBFU= 234 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385373/Gau-567534.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.000000 0.000000 -0.003908 Ang= -0.45 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") (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') 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) = -534.267892085 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0038 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 0.000035869 0.000000000 0.001055859 2 8 0.000335104 -0.000000000 -0.000931033 3 6 0.001062063 0.000000000 0.002774084 4 6 0.001810888 -0.000000000 -0.000883958 5 6 -0.003107060 -0.000000000 -0.000604010 6 6 -0.002056134 0.000000000 0.003793719 7 6 0.000700666 -0.000000000 -0.007894400 8 6 -0.001853563 -0.000000000 -0.001970740 9 1 0.000380885 0.000000000 0.000785239 10 6 -0.000754984 0.000000000 0.006880395 11 8 0.002168842 -0.000000000 -0.002808982 12 1 -0.000145300 0.000000000 0.000050910 13 1 0.000726931 0.000000000 0.000246089 14 1 0.000412741 -0.000000000 -0.000529968 15 8 0.000689549 0.000000000 0.000454357 16 1 -0.000203249 -0.000737999 -0.000208781 17 1 -0.000203249 0.000737999 -0.000208781 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894400 RMS 0.001868316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004274971 RMS 0.000855414 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.44D-04 DEPred=-7.75D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5478D-01 Trust test= 1.22D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01455 0.02531 0.02637 0.02637 0.02715 Eigenvalues --- 0.02753 0.02796 0.02808 0.02813 0.02840 Eigenvalues --- 0.02851 0.02858 0.07537 0.09976 0.11705 Eigenvalues --- 0.11989 0.14452 0.16000 0.16005 0.16223 Eigenvalues --- 0.21850 0.22853 0.23162 0.23825 0.24626 Eigenvalues --- 0.24996 0.25117 0.31967 0.32017 0.32224 Eigenvalues --- 0.33239 0.33345 0.33647 0.37538 0.39570 Eigenvalues --- 0.42474 0.48852 0.49977 0.51078 0.53002 Eigenvalues --- 0.55366 0.56277 0.56854 0.62939 1.00668 RFO step: Lambda=-1.21659720D-04 EMin= 1.45517794D-02 Quartic linear search produced a step of 0.13584. Iteration 1 RMS(Cart)= 0.00236591 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70745 -0.00057 -0.00034 -0.00145 -0.00179 2.70567 R2 2.71662 0.00022 0.00025 0.00047 0.00072 2.71734 R3 2.06125 0.00077 -0.00131 0.00302 0.00171 2.06296 R4 2.06125 0.00077 -0.00131 0.00302 0.00171 2.06296 R5 2.59147 -0.00006 0.00036 -0.00010 0.00027 2.59174 R6 2.63103 0.00055 0.00229 0.00079 0.00308 2.63412 R7 2.59035 -0.00214 -0.00035 -0.00354 -0.00389 2.58646 R8 2.60846 -0.00224 0.00076 -0.00415 -0.00339 2.60507 R9 2.57707 -0.00070 -0.00030 -0.00121 -0.00151 2.57556 R10 2.63793 0.00098 0.00162 0.00179 0.00341 2.64135 R11 2.04204 0.00067 -0.00158 0.00278 0.00120 2.04323 R12 2.64812 -0.00363 0.00022 -0.00676 -0.00653 2.64158 R13 2.04639 0.00075 -0.00097 0.00273 0.00176 2.04815 R14 2.66539 0.00011 0.00191 0.00003 0.00194 2.66733 R15 2.76583 0.00427 0.00439 0.00815 0.01254 2.77837 R16 2.04307 0.00041 -0.00108 0.00161 0.00053 2.04360 R17 2.29612 -0.00352 -0.00096 -0.00333 -0.00429 2.29183 R18 2.09727 -0.00015 -0.00102 -0.00001 -0.00103 2.09624 A1 1.87903 -0.00004 -0.00026 -0.00033 -0.00060 1.87843 A2 1.91254 0.00000 0.00006 -0.00004 0.00002 1.91255 A3 1.91254 0.00000 0.00006 -0.00004 0.00002 1.91255 A4 1.90638 -0.00007 -0.00039 -0.00059 -0.00098 1.90540 A5 1.90638 -0.00007 -0.00039 -0.00059 -0.00098 1.90540 A6 1.94574 0.00017 0.00089 0.00152 0.00241 1.94815 A7 1.85658 0.00030 0.00067 0.00132 0.00199 1.85856 A8 1.91358 -0.00044 -0.00062 -0.00165 -0.00227 1.91131 A9 2.23983 0.00029 -0.00021 0.00101 0.00080 2.24064 A10 2.12977 0.00015 0.00082 0.00064 0.00147 2.13124 A11 2.13325 -0.00008 0.00128 -0.00046 0.00082 2.13407 A12 1.91789 0.00018 -0.00054 0.00097 0.00043 1.91832 A13 2.23205 -0.00010 -0.00074 -0.00051 -0.00125 2.23080 A14 2.03228 -0.00014 -0.00187 0.00018 -0.00170 2.03058 A15 2.11823 0.00010 0.00149 -0.00020 0.00128 2.11952 A16 2.13267 0.00005 0.00039 0.00003 0.00042 2.13309 A17 2.12484 -0.00022 0.00004 -0.00101 -0.00098 2.12387 A18 2.08218 0.00027 0.00159 0.00108 0.00267 2.08485 A19 2.07616 -0.00004 -0.00163 -0.00007 -0.00169 2.07447 A20 2.10605 0.00085 0.00220 0.00228 0.00448 2.11052 A21 2.07770 -0.00010 -0.00144 0.00040 -0.00105 2.07666 A22 2.09944 -0.00075 -0.00075 -0.00268 -0.00343 2.09601 A23 2.04018 -0.00055 -0.00246 -0.00163 -0.00409 2.03610 A24 2.13669 0.00106 0.00415 0.00532 0.00946 2.14616 A25 2.10631 -0.00051 -0.00168 -0.00369 -0.00538 2.10093 A26 2.18028 0.00066 -0.00321 0.00504 0.00183 2.18211 A27 2.00196 -0.00027 -0.00189 -0.00065 -0.00254 1.99942 A28 2.10094 -0.00038 0.00510 -0.00439 0.00071 2.10166 A29 1.85771 -0.00001 0.00075 -0.00030 0.00045 1.85815 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.07152 -0.00011 -0.00059 -0.00092 -0.00151 2.07001 D3 -2.07152 0.00011 0.00059 0.00092 0.00151 -2.07001 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07547 0.00006 0.00030 0.00057 0.00087 -2.07460 D6 2.07547 -0.00006 -0.00030 -0.00057 -0.00087 2.07460 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004275 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.009856 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-7.396097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034887 -0.000000 -0.043182 2 8 0 -0.050498 0.000000 1.388511 3 6 0 1.260271 0.000000 1.792072 4 6 0 2.091798 0.000000 0.673340 5 6 0 3.466373 0.000000 0.777886 6 6 0 3.989842 0.000000 2.073903 7 6 0 3.161947 0.000000 3.200232 8 6 0 1.756704 0.000000 3.067564 9 1 0 1.124607 0.000000 3.945025 10 6 0 3.776295 0.000000 4.535974 11 8 0 3.164867 0.000000 5.583352 12 1 0 4.885575 0.000000 4.533247 13 1 0 5.064505 0.000000 2.214603 14 1 0 4.098677 0.000000 -0.099186 15 8 0 1.340225 -0.000000 -0.463634 16 1 0 -0.523270 -0.903012 -0.414393 17 1 0 -0.523270 0.903012 -0.414394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431777 0.000000 3 C 2.246239 1.371487 0.000000 4 C 2.244146 2.258517 1.393914 0.000000 5 C 3.596244 3.569487 2.428056 1.378545 0.000000 6 C 4.547580 4.098061 2.744081 2.358844 1.397741 7 C 4.554062 3.688107 2.366281 2.744158 2.441400 8 C 3.589782 2.466819 1.368695 2.417560 2.857550 9 H 4.153338 2.813652 2.157223 3.411654 3.938863 10 C 5.957665 4.954883 3.722818 4.213961 3.770846 11 O 6.472736 5.285382 4.242793 5.025902 4.814915 12 H 6.719721 5.852707 4.544983 4.764879 4.014582 13 H 5.576862 5.181282 3.827627 3.348504 2.148996 14 H 4.133943 4.407822 3.410777 2.150433 1.081233 15 O 1.437955 2.316150 2.257122 1.362928 2.462088 16 H 1.091672 2.071089 2.977405 2.972739 4.260776 17 H 1.091672 2.071089 2.977405 2.972739 4.260776 6 7 8 9 10 6 C 0.000000 7 C 1.397866 0.000000 8 C 2.444231 1.411491 0.000000 9 H 3.422086 2.169210 1.081427 0.000000 10 C 2.471315 1.470248 2.496993 2.716739 0.000000 11 O 3.605110 2.383122 2.883073 2.616635 1.212784 12 H 2.617387 2.178950 3.455150 3.806690 1.109283 13 H 1.083835 2.142707 3.416005 4.303157 2.654854 14 H 2.175813 3.429814 3.938673 5.020034 4.646358 15 O 3.668727 4.091770 3.555674 4.413929 5.561521 16 H 5.232134 5.240398 4.258843 4.747153 6.618748 17 H 5.232134 5.240398 4.258843 4.747153 6.618748 11 12 13 14 15 11 O 0.000000 12 H 2.015827 0.000000 13 H 3.867441 2.325538 0.000000 14 H 5.758754 4.698792 2.507278 0.000000 15 O 6.316277 6.126853 4.587288 2.782423 0.000000 16 H 7.098643 7.385810 6.241017 4.719871 2.071345 17 H 7.098643 7.385810 6.241017 4.719871 2.071345 16 17 16 H 0.000000 17 H 1.806024 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.432261 2.637288 0.000000 2 8 0 -0.046397 2.277609 0.000000 3 6 0 0.000000 0.906907 0.000000 4 6 0 -1.297380 0.397199 0.000000 5 6 0 -1.556274 -0.956817 -0.000000 6 6 0 -0.442460 -1.801268 -0.000000 7 6 0 0.861302 -1.297054 -0.000000 8 6 0 1.101082 0.093922 0.000000 9 1 0 2.113402 0.474306 0.000000 10 6 0 1.989668 -2.239614 -0.000000 11 8 0 3.160572 -1.923655 -0.000000 12 1 0 1.696682 -3.309506 -0.000000 13 1 0 -0.587959 -2.875293 -0.000000 14 1 0 -2.568274 -1.337503 -0.000000 15 8 0 -2.197990 1.420172 0.000000 16 1 0 -1.662696 3.205809 0.903012 17 1 0 -1.662696 3.205809 -0.903012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832625 0.7494125 0.5971207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 257 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.5613417475 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 333 RedAO= T EigKep= 1.94D-06 NBF= 235 98 NBsUse= 332 1.00D-06 EigRej= 9.31D-07 NBFU= 234 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385373/Gau-567534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000770 Ang= -0.09 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") (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') 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) = -534.267984804 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0038 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 0.000098939 0.000000000 0.000619321 2 8 -0.000025574 -0.000000000 -0.000453584 3 6 0.000149646 0.000000000 0.000781554 4 6 0.001074486 0.000000000 -0.000266920 5 6 -0.001518583 -0.000000000 0.000104058 6 6 -0.000857879 0.000000000 0.002000512 7 6 0.000701422 -0.000000000 -0.002650476 8 6 0.000085764 -0.000000000 -0.000763762 9 1 -0.000056024 0.000000000 0.000175222 10 6 -0.000769137 0.000000000 0.001737683 11 8 0.000583206 -0.000000000 -0.000877217 12 1 0.000302726 0.000000000 -0.000009779 13 1 0.000170910 -0.000000000 -0.000157463 14 1 0.000132999 -0.000000000 -0.000166054 15 8 0.000151846 0.000000000 0.000137246 16 1 -0.000112374 -0.000111698 -0.000105171 17 1 -0.000112374 0.000111698 -0.000105171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650476 RMS 0.000666880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880863 RMS 0.000310588 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.27D-05 DEPred=-7.40D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7775D-02 Trust test= 1.25D+00 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01455 0.02530 0.02637 0.02637 0.02715 Eigenvalues --- 0.02753 0.02796 0.02809 0.02813 0.02840 Eigenvalues --- 0.02851 0.02858 0.07548 0.10073 0.11680 Eigenvalues --- 0.11983 0.14247 0.16001 0.16106 0.16302 Eigenvalues --- 0.22107 0.22725 0.23124 0.23863 0.24561 Eigenvalues --- 0.25121 0.25205 0.31967 0.32164 0.32410 Eigenvalues --- 0.33199 0.33339 0.33443 0.34629 0.38497 Eigenvalues --- 0.40369 0.48991 0.50013 0.51095 0.52904 Eigenvalues --- 0.55412 0.55896 0.56597 0.57478 0.98209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.26375658D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29737 -0.29737 Iteration 1 RMS(Cart)= 0.00085460 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 5.66D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70567 -0.00036 -0.00053 -0.00082 -0.00135 2.70431 R2 2.71734 0.00013 0.00021 0.00026 0.00047 2.71781 R3 2.06296 0.00018 0.00051 0.00004 0.00055 2.06351 R4 2.06296 0.00018 0.00051 0.00004 0.00055 2.06351 R5 2.59174 0.00006 0.00008 0.00020 0.00028 2.59202 R6 2.63412 -0.00006 0.00092 -0.00020 0.00071 2.63483 R7 2.58646 -0.00074 -0.00116 -0.00071 -0.00186 2.58460 R8 2.60507 -0.00110 -0.00101 -0.00144 -0.00245 2.60262 R9 2.57556 -0.00018 -0.00045 -0.00009 -0.00054 2.57502 R10 2.64135 0.00030 0.00101 0.00031 0.00133 2.64267 R11 2.04323 0.00021 0.00036 0.00024 0.00060 2.04383 R12 2.64158 -0.00188 -0.00194 -0.00273 -0.00467 2.63691 R13 2.04815 0.00015 0.00052 -0.00005 0.00047 2.04862 R14 2.66733 -0.00015 0.00058 -0.00031 0.00027 2.66760 R15 2.77837 0.00082 0.00373 0.00019 0.00392 2.78229 R16 2.04360 0.00017 0.00016 0.00031 0.00047 2.04407 R17 2.29183 -0.00105 -0.00128 -0.00050 -0.00177 2.29006 R18 2.09624 0.00030 -0.00031 0.00131 0.00100 2.09724 A1 1.87843 0.00001 -0.00018 0.00021 0.00004 1.87847 A2 1.91255 0.00003 0.00000 0.00036 0.00036 1.91291 A3 1.91255 0.00003 0.00000 0.00036 0.00036 1.91291 A4 1.90540 -0.00000 -0.00029 0.00019 -0.00010 1.90530 A5 1.90540 -0.00000 -0.00029 0.00019 -0.00010 1.90530 A6 1.94815 -0.00006 0.00072 -0.00126 -0.00054 1.94761 A7 1.85856 0.00001 0.00059 -0.00026 0.00033 1.85890 A8 1.91131 -0.00000 -0.00068 0.00039 -0.00029 1.91102 A9 2.24064 0.00019 0.00024 0.00064 0.00088 2.24152 A10 2.13124 -0.00019 0.00044 -0.00103 -0.00059 2.13065 A11 2.13407 -0.00013 0.00024 -0.00046 -0.00022 2.13385 A12 1.91832 -0.00003 0.00013 -0.00037 -0.00024 1.91808 A13 2.23080 0.00016 -0.00037 0.00083 0.00045 2.23125 A14 2.03058 0.00022 -0.00051 0.00133 0.00083 2.03140 A15 2.11952 -0.00010 0.00038 -0.00060 -0.00022 2.11930 A16 2.13309 -0.00012 0.00012 -0.00073 -0.00061 2.13248 A17 2.12387 -0.00019 -0.00029 -0.00101 -0.00130 2.12257 A18 2.08485 -0.00009 0.00079 -0.00113 -0.00034 2.08451 A19 2.07447 0.00028 -0.00050 0.00214 0.00164 2.07611 A20 2.11052 0.00021 0.00133 0.00017 0.00150 2.11202 A21 2.07666 0.00016 -0.00031 0.00096 0.00064 2.07730 A22 2.09601 -0.00037 -0.00102 -0.00112 -0.00214 2.09387 A23 2.03610 0.00008 -0.00121 0.00100 -0.00021 2.03588 A24 2.14616 0.00002 0.00281 -0.00113 0.00169 2.14784 A25 2.10093 -0.00010 -0.00160 0.00013 -0.00147 2.09946 A26 2.18211 0.00010 0.00054 -0.00027 0.00028 2.18239 A27 1.99942 -0.00006 -0.00076 -0.00018 -0.00093 1.99849 A28 2.10166 -0.00004 0.00021 0.00044 0.00065 2.10231 A29 1.85815 0.00000 0.00013 0.00003 0.00016 1.85831 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.07001 0.00002 -0.00045 0.00055 0.00010 2.07012 D3 -2.07001 -0.00002 0.00045 -0.00055 -0.00010 -2.07012 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -2.07460 -0.00004 0.00026 -0.00065 -0.00040 -2.07500 D6 2.07460 0.00004 -0.00026 0.00065 0.00040 2.07500 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.003952 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.131962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034867 -0.000000 -0.042777 2 8 0 -0.050511 0.000000 1.388200 3 6 0 1.260256 0.000000 1.792276 4 6 0 2.092087 0.000000 0.673300 5 6 0 3.465339 0.000000 0.778142 6 6 0 3.989769 0.000000 2.074528 7 6 0 3.162481 0.000000 3.198237 8 6 0 1.756999 0.000000 3.066590 9 1 0 1.126698 0.000000 3.945647 10 6 0 3.775815 0.000000 4.536728 11 8 0 3.163681 0.000000 5.582606 12 1 0 4.885625 0.000000 4.534527 13 1 0 5.064804 0.000000 2.214316 14 1 0 4.097888 0.000000 -0.099143 15 8 0 1.340482 -0.000000 -0.463312 16 1 0 -0.523393 -0.903085 -0.414472 17 1 0 -0.523393 0.903085 -0.414472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431062 0.000000 3 C 2.246055 1.371637 0.000000 4 C 2.244259 2.258718 1.394292 0.000000 5 C 3.595184 3.568384 2.427108 1.377248 0.000000 6 C 4.547601 4.098159 2.744067 2.358949 1.398443 7 C 4.552714 3.687757 2.365414 2.742454 2.438971 8 C 3.588724 2.466594 1.367709 2.416634 2.855769 9 H 4.154125 2.815378 2.157509 3.411778 3.937299 10 C 5.957614 4.955200 3.722910 4.214383 3.771388 11 O 6.471139 5.284324 4.241418 5.024899 4.813925 12 H 6.720339 5.853616 4.545684 4.765809 4.015923 13 H 5.576837 5.181594 3.827885 3.348400 2.149625 14 H 4.133139 4.406972 3.410223 2.149397 1.081549 15 O 1.438205 2.315805 2.257014 1.362643 2.460940 16 H 1.091960 2.070943 2.977701 2.973137 4.260032 17 H 1.091960 2.070943 2.977701 2.973137 4.260032 6 7 8 9 10 6 C 0.000000 7 C 1.395395 0.000000 8 C 2.443246 1.411635 0.000000 9 H 3.420272 2.168648 1.081675 0.000000 10 C 2.471479 1.472324 2.497384 2.714259 0.000000 11 O 3.604030 2.384370 2.882550 2.613224 1.211845 12 H 2.618044 2.180573 3.455886 3.804775 1.109812 13 H 1.084085 2.141713 3.415838 4.301882 2.656142 14 H 2.176358 3.427492 3.937211 5.018794 4.647046 15 O 3.668699 4.089819 3.554390 4.414138 5.561587 16 H 5.232525 5.239551 4.258350 4.748579 6.619150 17 H 5.232525 5.239551 4.258350 4.748579 6.619150 11 12 13 14 15 11 O 0.000000 12 H 2.015828 0.000000 13 H 3.867770 2.327119 0.000000 14 H 5.758039 4.700152 2.507393 0.000000 15 O 6.314838 6.127515 4.586967 2.781350 0.000000 16 H 7.097537 7.386856 6.241317 4.719241 2.071709 17 H 7.097537 7.386856 6.241317 4.719241 2.071709 16 17 16 H 0.000000 17 H 1.806170 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.432614 2.636577 0.000000 2 8 0 -0.047322 2.277548 0.000000 3 6 0 0.000000 0.906728 0.000000 4 6 0 -1.297537 0.396387 0.000000 5 6 0 -1.555378 -0.956511 0.000000 6 6 0 -0.441196 -1.801640 0.000000 7 6 0 0.859721 -1.296921 -0.000000 8 6 0 1.100116 0.094094 -0.000000 9 1 0 2.113389 0.472642 -0.000000 10 6 0 1.991300 -2.238870 -0.000000 11 8 0 3.160841 -1.921472 -0.000000 12 1 0 1.699015 -3.309502 -0.000000 13 1 0 -0.587338 -2.875829 0.000000 14 1 0 -2.567528 -1.337692 0.000000 15 8 0 -2.198107 1.419015 0.000000 16 1 0 -1.663656 3.205290 0.903085 17 1 0 -1.663656 3.205290 -0.903085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8841134 0.7496331 0.5972976 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 257 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6501090165 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 333 RedAO= T EigKep= 1.92D-06 NBF= 235 98 NBsUse= 332 1.00D-06 EigRej= 9.25D-07 NBFU= 234 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385373/Gau-567534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000187 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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') 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) = -534.267997415 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0038 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 0.000038107 0.000000000 0.000203536 2 8 0.000039805 -0.000000000 -0.000121891 3 6 -0.000118715 0.000000000 0.000151728 4 6 0.000264390 0.000000000 -0.000072794 5 6 -0.000303918 -0.000000000 -0.000082099 6 6 -0.000130270 0.000000000 0.000515563 7 6 0.000311833 -0.000000000 -0.000191644 8 6 0.000152626 0.000000000 -0.000011809 9 1 -0.000059096 -0.000000000 -0.000029829 10 6 -0.000238386 -0.000000000 -0.000057593 11 8 0.000029701 0.000000000 -0.000002271 12 1 0.000071079 0.000000000 0.000003873 13 1 -0.000000507 -0.000000000 -0.000131289 14 1 0.000022417 -0.000000000 -0.000006945 15 8 -0.000047645 -0.000000000 -0.000087384 16 1 -0.000015711 0.000009768 -0.000039575 17 1 -0.000015711 -0.000009768 -0.000039575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515563 RMS 0.000126252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295923 RMS 0.000060070 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.26D-05 DEPred=-1.13D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-03 DXNew= 8.4853D-01 2.6633D-02 Trust test= 1.11D+00 RLast= 8.88D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01455 0.02530 0.02637 0.02637 0.02715 Eigenvalues --- 0.02753 0.02796 0.02808 0.02813 0.02840 Eigenvalues --- 0.02851 0.02858 0.07547 0.10056 0.11607 Eigenvalues --- 0.11984 0.14330 0.15785 0.16005 0.16359 Eigenvalues --- 0.21728 0.22268 0.23222 0.23848 0.24444 Eigenvalues --- 0.24861 0.25262 0.31919 0.31967 0.32405 Eigenvalues --- 0.32871 0.33310 0.33360 0.34017 0.38642 Eigenvalues --- 0.40609 0.49008 0.50023 0.50970 0.52232 Eigenvalues --- 0.53102 0.55923 0.56471 0.58700 0.99059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.12426614D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33889 -0.44031 0.10142 Iteration 1 RMS(Cart)= 0.00039161 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 5.43D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70431 -0.00008 -0.00028 -0.00006 -0.00034 2.70398 R2 2.71781 0.00000 0.00009 -0.00009 -0.00000 2.71781 R3 2.06351 0.00001 0.00001 0.00006 0.00007 2.06358 R4 2.06351 0.00001 0.00001 0.00006 0.00007 2.06358 R5 2.59202 -0.00002 0.00007 -0.00012 -0.00005 2.59197 R6 2.63483 0.00004 -0.00007 0.00025 0.00018 2.63501 R7 2.58460 -0.00003 -0.00024 0.00010 -0.00014 2.58446 R8 2.60262 -0.00022 -0.00049 -0.00008 -0.00057 2.60205 R9 2.57502 0.00006 -0.00003 0.00016 0.00013 2.57515 R10 2.64267 0.00016 0.00010 0.00032 0.00042 2.64309 R11 2.04383 0.00002 0.00008 -0.00000 0.00008 2.04391 R12 2.63691 -0.00030 -0.00092 0.00006 -0.00086 2.63606 R13 2.04862 -0.00002 -0.00002 -0.00003 -0.00005 2.04858 R14 2.66760 -0.00001 -0.00011 0.00008 -0.00002 2.66758 R15 2.78229 -0.00011 0.00006 -0.00013 -0.00008 2.78221 R16 2.04407 0.00001 0.00010 -0.00006 0.00005 2.04411 R17 2.29006 -0.00002 -0.00017 0.00006 -0.00011 2.28995 R18 2.09724 0.00007 0.00044 -0.00017 0.00027 2.09751 A1 1.87847 0.00004 0.00007 0.00009 0.00016 1.87863 A2 1.91291 0.00002 0.00012 0.00018 0.00030 1.91321 A3 1.91291 0.00002 0.00012 0.00018 0.00030 1.91321 A4 1.90530 -0.00002 0.00007 -0.00022 -0.00015 1.90515 A5 1.90530 -0.00002 0.00007 -0.00022 -0.00015 1.90515 A6 1.94761 -0.00003 -0.00043 -0.00001 -0.00044 1.94717 A7 1.85890 0.00003 -0.00009 0.00022 0.00013 1.85902 A8 1.91102 -0.00003 0.00013 -0.00031 -0.00018 1.91084 A9 2.24152 0.00006 0.00022 0.00007 0.00028 2.24180 A10 2.13065 -0.00003 -0.00035 0.00024 -0.00011 2.13054 A11 2.13385 -0.00007 -0.00016 -0.00017 -0.00033 2.13353 A12 1.91808 0.00001 -0.00012 0.00021 0.00009 1.91817 A13 2.23125 0.00006 0.00028 -0.00005 0.00024 2.23149 A14 2.03140 0.00007 0.00045 -0.00009 0.00037 2.03177 A15 2.11930 -0.00002 -0.00020 0.00016 -0.00005 2.11925 A16 2.13248 -0.00005 -0.00025 -0.00007 -0.00032 2.13216 A17 2.12257 -0.00000 -0.00034 0.00025 -0.00009 2.12248 A18 2.08451 -0.00013 -0.00039 -0.00062 -0.00101 2.08350 A19 2.07611 0.00013 0.00073 0.00037 0.00110 2.07721 A20 2.11202 -0.00003 0.00005 -0.00018 -0.00013 2.11189 A21 2.07730 0.00014 0.00032 0.00039 0.00071 2.07801 A22 2.09387 -0.00010 -0.00038 -0.00021 -0.00058 2.09328 A23 2.03588 0.00006 0.00034 -0.00006 0.00028 2.03616 A24 2.14784 -0.00010 -0.00039 -0.00017 -0.00056 2.14729 A25 2.09946 0.00004 0.00005 0.00023 0.00028 2.09973 A26 2.18239 0.00003 -0.00009 0.00027 0.00018 2.18257 A27 1.99849 -0.00001 -0.00006 -0.00007 -0.00012 1.99836 A28 2.10231 -0.00002 0.00015 -0.00020 -0.00005 2.10225 A29 1.85831 -0.00004 0.00001 -0.00021 -0.00020 1.85811 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.07012 0.00001 0.00019 -0.00011 0.00008 2.07020 D3 -2.07012 -0.00001 -0.00019 0.00011 -0.00008 -2.07020 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07500 -0.00003 -0.00022 -0.00014 -0.00037 -2.07536 D6 2.07500 0.00003 0.00022 0.00014 0.00037 2.07536 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002174 0.001800 NO RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-5.519033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034850 -0.000000 -0.042491 2 8 0 -0.050317 0.000000 1.388309 3 6 0 1.260421 0.000000 1.792386 4 6 0 2.092115 0.000000 0.673188 5 6 0 3.465051 0.000000 0.778217 6 6 0 3.989843 0.000000 2.074697 7 6 0 3.162962 0.000000 3.198143 8 6 0 1.757492 0.000000 3.066493 9 1 0 1.126933 0.000000 3.945395 10 6 0 3.775493 0.000000 4.536957 11 8 0 3.162958 0.000000 5.582535 12 1 0 4.885446 0.000000 4.535269 13 1 0 5.065024 0.000000 2.213165 14 1 0 4.097717 0.000000 -0.099036 15 8 0 1.340378 -0.000000 -0.463417 16 1 0 -0.523454 -0.902980 -0.414446 17 1 0 -0.523454 0.902980 -0.414446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430884 0.000000 3 C 2.245996 1.371610 0.000000 4 C 2.244142 2.258631 1.394388 0.000000 5 C 3.594839 3.567917 2.426712 1.376948 0.000000 6 C 4.547597 4.098051 2.743983 2.359152 1.398666 7 C 4.552769 3.687907 2.365548 2.742646 2.438708 8 C 3.588631 2.466673 1.367637 2.416585 2.855165 9 H 4.153670 2.815067 2.157143 3.411585 3.936726 10 C 5.957353 4.954877 3.722669 4.214555 3.771538 11 O 6.470464 5.283623 4.240859 5.024778 4.813806 12 H 6.720506 5.853642 4.545791 4.766379 4.016586 13 H 5.576442 5.181419 3.827801 3.348092 2.149183 14 H 4.132954 4.406630 3.409945 2.149133 1.081591 15 O 1.438204 2.315799 2.257220 1.362711 2.460872 16 H 1.091997 2.071028 2.977867 2.973133 4.259812 17 H 1.091997 2.071028 2.977867 2.973133 4.259812 6 7 8 9 10 6 C 0.000000 7 C 1.394942 0.000000 8 C 2.442755 1.411622 0.000000 9 H 3.419907 2.168824 1.081699 0.000000 10 C 2.471573 1.472283 2.496916 2.713819 0.000000 11 O 3.603980 2.384392 2.881979 2.612590 1.211789 12 H 2.618496 2.180564 3.455633 3.804520 1.109955 13 H 1.084061 2.141967 3.415836 4.302229 2.657611 14 H 2.176408 3.427121 3.936652 5.018264 4.647178 15 O 3.669017 4.090090 3.554470 4.413976 5.561792 16 H 5.232691 5.239831 4.258524 4.748406 6.619117 17 H 5.232691 5.239831 4.258524 4.748406 6.619117 11 12 13 14 15 11 O 0.000000 12 H 2.015870 0.000000 13 H 3.869174 2.329037 0.000000 14 H 5.757953 4.700777 2.506384 0.000000 15 O 6.314693 6.128163 4.586620 2.781311 0.000000 16 H 7.097098 7.387236 6.241058 4.719118 2.071628 17 H 7.097098 7.387236 6.241058 4.719118 2.071628 16 17 16 H 0.000000 17 H 1.805960 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.432462 2.636432 0.000000 2 8 0 -0.047373 2.277324 0.000000 3 6 0 0.000000 0.906533 0.000000 4 6 0 -1.297698 0.396340 -0.000000 5 6 0 -1.555232 -0.956310 -0.000000 6 6 0 -0.441027 -1.801776 -0.000000 7 6 0 0.859514 -1.297339 -0.000000 8 6 0 1.099858 0.093672 0.000000 9 1 0 2.113036 0.472542 0.000000 10 6 0 1.991644 -2.238561 -0.000000 11 8 0 3.160991 -1.920660 0.000000 12 1 0 1.699853 -3.309475 -0.000000 13 1 0 -0.588446 -2.875767 -0.000000 14 1 0 -2.567370 -1.337645 -0.000000 15 8 0 -2.198261 1.419065 -0.000000 16 1 0 -1.663752 3.205281 0.902980 17 1 0 -1.663752 3.205281 -0.902980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8842013 0.7496896 0.5973367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 257 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6677778060 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 333 RedAO= T EigKep= 1.92D-06 NBF= 235 98 NBsUse= 332 1.00D-06 EigRej= 9.23D-07 NBFU= 234 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385373/Gau-567534.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000031 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") (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') 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) = -534.267998110 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0038 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 -0.000015441 0.000000000 0.000040303 2 8 -0.000006559 -0.000000000 -0.000043703 3 6 -0.000059766 0.000000000 0.000024076 4 6 0.000081879 -0.000000000 -0.000036952 5 6 -0.000037352 -0.000000000 -0.000075169 6 6 0.000005525 0.000000000 0.000096187 7 6 0.000093090 0.000000000 0.000054279 8 6 -0.000030473 -0.000000000 -0.000002849 9 1 -0.000011811 -0.000000000 -0.000013776 10 6 -0.000003973 -0.000000000 -0.000095620 11 8 -0.000021165 0.000000000 0.000031894 12 1 0.000002491 0.000000000 0.000007569 13 1 0.000003447 -0.000000000 -0.000023232 14 1 0.000011393 0.000000000 0.000013881 15 8 0.000003625 0.000000000 0.000013893 16 1 -0.000007454 0.000003775 0.000004609 17 1 -0.000007454 -0.000003775 0.000004609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096187 RMS 0.000033488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064921 RMS 0.000017152 Search for a local minimum. Step number 6 out of a maximum of 95 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= -6.94D-07 DEPred=-5.52D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.54D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01455 0.02530 0.02637 0.02637 0.02715 Eigenvalues --- 0.02753 0.02796 0.02808 0.02813 0.02840 Eigenvalues --- 0.02851 0.02858 0.07544 0.09902 0.11778 Eigenvalues --- 0.11986 0.13170 0.14348 0.16103 0.16354 Eigenvalues --- 0.21841 0.22254 0.23126 0.23729 0.24125 Eigenvalues --- 0.24640 0.25941 0.31722 0.31967 0.32237 Eigenvalues --- 0.32456 0.33297 0.33355 0.34293 0.38610 Eigenvalues --- 0.41045 0.48618 0.49910 0.50380 0.51209 Eigenvalues --- 0.53065 0.56380 0.57233 0.60852 0.99347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.33564069D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07500 -0.02803 -0.06808 0.02111 Iteration 1 RMS(Cart)= 0.00011756 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.52D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70398 -0.00005 -0.00005 -0.00010 -0.00015 2.70383 R2 2.71781 0.00003 0.00001 0.00007 0.00007 2.71788 R3 2.06358 -0.00000 -0.00001 0.00001 0.00001 2.06358 R4 2.06358 -0.00000 -0.00001 0.00001 0.00001 2.06358 R5 2.59197 0.00000 0.00000 -0.00000 -0.00000 2.59197 R6 2.63501 0.00004 -0.00002 0.00011 0.00009 2.63510 R7 2.58446 -0.00000 -0.00002 -0.00000 -0.00002 2.58444 R8 2.60205 -0.00001 -0.00009 0.00003 -0.00006 2.60200 R9 2.57515 0.00000 0.00002 0.00000 0.00002 2.57517 R10 2.64309 0.00006 0.00002 0.00012 0.00015 2.64324 R11 2.04391 -0.00000 0.00001 -0.00001 -0.00000 2.04391 R12 2.63606 -0.00002 -0.00015 0.00004 -0.00010 2.63596 R13 2.04858 0.00000 -0.00002 0.00002 0.00000 2.04858 R14 2.66758 0.00006 -0.00003 0.00013 0.00010 2.66768 R15 2.78221 -0.00006 -0.00009 -0.00004 -0.00013 2.78208 R16 2.04411 -0.00000 0.00001 -0.00002 -0.00001 2.04411 R17 2.28995 0.00004 -0.00000 0.00003 0.00003 2.28998 R18 2.09751 0.00000 0.00009 -0.00007 0.00002 2.09753 A1 1.87863 0.00000 0.00003 -0.00002 0.00000 1.87863 A2 1.91321 -0.00001 0.00004 -0.00006 -0.00002 1.91319 A3 1.91321 -0.00001 0.00004 -0.00006 -0.00002 1.91319 A4 1.90515 0.00001 0.00000 0.00006 0.00006 1.90521 A5 1.90515 0.00001 0.00000 0.00006 0.00006 1.90521 A6 1.94717 -0.00000 -0.00011 0.00004 -0.00007 1.94710 A7 1.85902 0.00001 -0.00002 0.00003 0.00001 1.85904 A8 1.91084 0.00001 0.00002 0.00003 0.00005 1.91089 A9 2.24180 -0.00000 0.00005 -0.00005 -0.00000 2.24180 A10 2.13054 -0.00001 -0.00007 0.00001 -0.00005 2.13049 A11 2.13353 0.00001 -0.00005 0.00005 -0.00001 2.13352 A12 1.91817 -0.00004 -0.00001 -0.00011 -0.00012 1.91805 A13 2.23149 0.00003 0.00007 0.00006 0.00013 2.23161 A14 2.03177 -0.00000 0.00010 -0.00008 0.00002 2.03179 A15 2.11925 0.00002 -0.00004 0.00015 0.00011 2.11936 A16 2.13216 -0.00002 -0.00006 -0.00008 -0.00014 2.13203 A17 2.12248 0.00000 -0.00005 0.00006 0.00001 2.12248 A18 2.08350 -0.00003 -0.00015 -0.00009 -0.00024 2.08326 A19 2.07721 0.00002 0.00020 0.00003 0.00023 2.07744 A20 2.11189 -0.00001 -0.00003 -0.00002 -0.00005 2.11184 A21 2.07801 0.00001 0.00011 0.00000 0.00011 2.07812 A22 2.09328 -0.00000 -0.00007 0.00002 -0.00006 2.09323 A23 2.03616 0.00001 0.00010 -0.00002 0.00008 2.03624 A24 2.14729 -0.00003 -0.00016 -0.00003 -0.00019 2.14710 A25 2.09973 0.00001 0.00006 0.00004 0.00011 2.09984 A26 2.18257 -0.00001 -0.00001 -0.00001 -0.00002 2.18254 A27 1.99836 0.00001 0.00000 0.00007 0.00007 1.99843 A28 2.10225 -0.00000 0.00001 -0.00006 -0.00004 2.10221 A29 1.85811 0.00002 -0.00002 0.00007 0.00005 1.85816 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.07020 0.00001 0.00004 0.00002 0.00006 2.07026 D3 -2.07020 -0.00001 -0.00004 -0.00002 -0.00006 -2.07026 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -2.07536 0.00000 -0.00006 0.00006 -0.00001 -2.07537 D6 2.07536 -0.00000 0.00006 -0.00006 0.00001 2.07537 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.151678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4309 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4382 -DE/DX = 0.0 ! ! R3 R(1,16) 1.092 -DE/DX = 0.0 ! ! R4 R(1,17) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3716 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3676 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3627 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0001 ! ! R11 R(5,14) 1.0816 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0841 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4116 -DE/DX = 0.0001 ! ! R15 R(7,10) 1.4723 -DE/DX = -0.0001 ! ! R16 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2118 -DE/DX = 0.0 ! ! R18 R(10,12) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.6375 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.6189 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.6189 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.157 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.157 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.5646 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.5142 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.4831 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.4459 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.071 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2421 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.9032 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.8547 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.4118 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.4242 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.164 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.6089 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.3758 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.0154 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0026 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0612 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9362 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.6636 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.0305 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3059 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.0519 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.4978 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.4503 -DE/DX = 0.0 ! ! A29 A(1,15,4) 106.462 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 118.6135 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -118.6135 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 0.0 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -118.9096 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 118.9096 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 0.0 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034850 -0.000000 -0.042491 2 8 0 -0.050317 0.000000 1.388309 3 6 0 1.260421 0.000000 1.792386 4 6 0 2.092115 0.000000 0.673188 5 6 0 3.465051 0.000000 0.778217 6 6 0 3.989843 0.000000 2.074697 7 6 0 3.162962 0.000000 3.198143 8 6 0 1.757492 0.000000 3.066493 9 1 0 1.126933 0.000000 3.945395 10 6 0 3.775493 0.000000 4.536957 11 8 0 3.162958 0.000000 5.582535 12 1 0 4.885446 0.000000 4.535269 13 1 0 5.065024 0.000000 2.213165 14 1 0 4.097717 0.000000 -0.099036 15 8 0 1.340378 -0.000000 -0.463417 16 1 0 -0.523454 -0.902980 -0.414446 17 1 0 -0.523454 0.902980 -0.414446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430884 0.000000 3 C 2.245996 1.371610 0.000000 4 C 2.244142 2.258631 1.394388 0.000000 5 C 3.594839 3.567917 2.426712 1.376948 0.000000 6 C 4.547597 4.098051 2.743983 2.359152 1.398666 7 C 4.552769 3.687907 2.365548 2.742646 2.438708 8 C 3.588631 2.466673 1.367637 2.416585 2.855165 9 H 4.153670 2.815067 2.157143 3.411585 3.936726 10 C 5.957353 4.954877 3.722669 4.214555 3.771538 11 O 6.470464 5.283623 4.240859 5.024778 4.813806 12 H 6.720506 5.853642 4.545791 4.766379 4.016586 13 H 5.576442 5.181419 3.827801 3.348092 2.149183 14 H 4.132954 4.406630 3.409945 2.149133 1.081591 15 O 1.438204 2.315799 2.257220 1.362711 2.460872 16 H 1.091997 2.071028 2.977867 2.973133 4.259812 17 H 1.091997 2.071028 2.977867 2.973133 4.259812 6 7 8 9 10 6 C 0.000000 7 C 1.394942 0.000000 8 C 2.442755 1.411622 0.000000 9 H 3.419907 2.168824 1.081699 0.000000 10 C 2.471573 1.472283 2.496916 2.713819 0.000000 11 O 3.603980 2.384392 2.881979 2.612590 1.211789 12 H 2.618496 2.180564 3.455633 3.804520 1.109955 13 H 1.084061 2.141967 3.415836 4.302229 2.657611 14 H 2.176408 3.427121 3.936652 5.018264 4.647178 15 O 3.669017 4.090090 3.554470 4.413976 5.561792 16 H 5.232691 5.239831 4.258524 4.748406 6.619117 17 H 5.232691 5.239831 4.258524 4.748406 6.619117 11 12 13 14 15 11 O 0.000000 12 H 2.015870 0.000000 13 H 3.869174 2.329037 0.000000 14 H 5.757953 4.700777 2.506384 0.000000 15 O 6.314693 6.128163 4.586620 2.781311 0.000000 16 H 7.097098 7.387236 6.241058 4.719118 2.071628 17 H 7.097098 7.387236 6.241058 4.719118 2.071628 16 17 16 H 0.000000 17 H 1.805960 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.432462 2.636432 0.000000 2 8 0 -0.047373 2.277324 0.000000 3 6 0 0.000000 0.906533 0.000000 4 6 0 -1.297698 0.396340 0.000000 5 6 0 -1.555232 -0.956310 0.000000 6 6 0 -0.441027 -1.801776 -0.000000 7 6 0 0.859514 -1.297339 -0.000000 8 6 0 1.099858 0.093672 -0.000000 9 1 0 2.113036 0.472542 -0.000000 10 6 0 1.991644 -2.238561 -0.000000 11 8 0 3.160991 -1.920660 -0.000000 12 1 0 1.699853 -3.309475 -0.000000 13 1 0 -0.588446 -2.875767 -0.000000 14 1 0 -2.567370 -1.337645 0.000000 15 8 0 -2.198261 1.419065 0.000000 16 1 0 -1.663752 3.205281 0.902980 17 1 0 -1.663752 3.205281 -0.902980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8842013 0.7496896 0.5973367 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19508 -19.18929 -19.11871 -10.31149 -10.26221 Alpha occ. eigenvalues -- -10.25931 -10.25573 -10.20164 -10.20029 -10.19711 Alpha occ. eigenvalues -- -10.19591 -1.15381 -1.06319 -1.04840 -0.88896 Alpha occ. eigenvalues -- -0.79590 -0.78122 -0.71399 -0.66210 -0.64982 Alpha occ. eigenvalues -- -0.60082 -0.55162 -0.54393 -0.54355 -0.51211 Alpha occ. eigenvalues -- -0.46832 -0.46437 -0.45771 -0.42841 -0.42743 Alpha occ. eigenvalues -- -0.41498 -0.40424 -0.40219 -0.39743 -0.37616 Alpha occ. eigenvalues -- -0.33597 -0.27290 -0.26427 -0.23666 Alpha virt. eigenvalues -- -0.07109 -0.02787 -0.00248 0.00630 0.01867 Alpha virt. eigenvalues -- 0.01990 0.02354 0.03268 0.03344 0.04483 Alpha virt. eigenvalues -- 0.05821 0.06123 0.06316 0.07987 0.08187 Alpha virt. eigenvalues -- 0.10000 0.10055 0.10847 0.11211 0.11736 Alpha virt. eigenvalues -- 0.12169 0.13567 0.13717 0.13914 0.14930 Alpha virt. eigenvalues -- 0.15014 0.15655 0.15771 0.17034 0.17979 Alpha virt. eigenvalues -- 0.17993 0.18550 0.19592 0.19640 0.20034 Alpha virt. eigenvalues -- 0.20765 0.21172 0.22010 0.22949 0.23416 Alpha virt. eigenvalues -- 0.24026 0.24394 0.26053 0.26415 0.27369 Alpha virt. eigenvalues -- 0.27399 0.27859 0.27983 0.28933 0.29823 Alpha virt. eigenvalues -- 0.30645 0.31126 0.31268 0.32473 0.33720 Alpha virt. eigenvalues -- 0.34465 0.35196 0.35978 0.38411 0.40069 Alpha virt. eigenvalues -- 0.40949 0.42565 0.43172 0.45339 0.46163 Alpha virt. eigenvalues -- 0.47971 0.48003 0.49067 0.49873 0.51130 Alpha virt. eigenvalues -- 0.52576 0.53882 0.53956 0.57131 0.57156 Alpha virt. eigenvalues -- 0.58534 0.58928 0.60605 0.60947 0.61959 Alpha virt. eigenvalues -- 0.62454 0.62778 0.65207 0.66062 0.66953 Alpha virt. eigenvalues -- 0.67821 0.69123 0.69311 0.69563 0.70939 Alpha virt. eigenvalues -- 0.72914 0.74846 0.75648 0.76754 0.77401 Alpha virt. eigenvalues -- 0.78362 0.79444 0.79698 0.81555 0.82228 Alpha virt. eigenvalues -- 0.83814 0.86644 0.87423 0.87595 0.90547 Alpha virt. eigenvalues -- 0.90775 0.92650 0.93910 0.95362 0.96583 Alpha virt. eigenvalues -- 0.98519 1.00100 1.04142 1.04496 1.05135 Alpha virt. eigenvalues -- 1.07734 1.09468 1.09837 1.12030 1.14178 Alpha virt. eigenvalues -- 1.14801 1.15377 1.16418 1.18132 1.18390 Alpha virt. eigenvalues -- 1.19655 1.20005 1.21822 1.22239 1.24643 Alpha virt. eigenvalues -- 1.25937 1.29600 1.31097 1.32316 1.33288 Alpha virt. eigenvalues -- 1.34289 1.35874 1.39379 1.42400 1.45332 Alpha virt. eigenvalues -- 1.46484 1.48279 1.49025 1.53245 1.55931 Alpha virt. eigenvalues -- 1.56229 1.57247 1.60210 1.61208 1.63520 Alpha virt. eigenvalues -- 1.70029 1.70120 1.72872 1.73285 1.75171 Alpha virt. eigenvalues -- 1.75708 1.79716 1.79741 1.83352 1.85993 Alpha virt. eigenvalues -- 1.87407 1.92918 1.95687 1.96134 2.00347 Alpha virt. eigenvalues -- 2.01643 2.07401 2.08804 2.14744 2.16111 Alpha virt. eigenvalues -- 2.18843 2.19464 2.21672 2.22872 2.34011 Alpha virt. eigenvalues -- 2.36062 2.40191 2.41198 2.46646 2.51853 Alpha virt. eigenvalues -- 2.53243 2.55151 2.56464 2.59616 2.61465 Alpha virt. eigenvalues -- 2.62649 2.64757 2.67557 2.70986 2.72207 Alpha virt. eigenvalues -- 2.73155 2.74159 2.84651 2.84941 2.87477 Alpha virt. eigenvalues -- 2.88406 2.90502 2.90897 2.94232 3.04422 Alpha virt. eigenvalues -- 3.06294 3.09219 3.09613 3.13286 3.14389 Alpha virt. eigenvalues -- 3.17258 3.22403 3.23119 3.23857 3.25988 Alpha virt. eigenvalues -- 3.28740 3.30480 3.32930 3.33184 3.35210 Alpha virt. eigenvalues -- 3.35428 3.35829 3.38330 3.39461 3.40574 Alpha virt. eigenvalues -- 3.43150 3.46417 3.47116 3.48589 3.54745 Alpha virt. eigenvalues -- 3.56223 3.56713 3.57446 3.58284 3.58826 Alpha virt. eigenvalues -- 3.61458 3.64115 3.65180 3.67271 3.67540 Alpha virt. eigenvalues -- 3.71056 3.76462 3.77454 3.78692 3.84224 Alpha virt. eigenvalues -- 3.86174 3.91780 3.92774 3.96981 4.00418 Alpha virt. eigenvalues -- 4.02353 4.04173 4.07174 4.11205 4.14645 Alpha virt. eigenvalues -- 4.16804 4.18332 4.41506 4.48717 4.65432 Alpha virt. eigenvalues -- 4.76011 4.86312 4.99804 5.03290 5.04504 Alpha virt. eigenvalues -- 5.23877 5.27140 5.39657 5.55566 5.69410 Alpha virt. eigenvalues -- 5.94024 6.04835 6.79521 6.86779 6.91550 Alpha virt. eigenvalues -- 6.95231 6.97743 7.01589 7.07266 7.09311 Alpha virt. eigenvalues -- 7.10710 7.22045 7.25037 7.27183 7.34387 Alpha virt. eigenvalues -- 7.42244 7.52129 23.69137 23.93974 23.98200 Alpha virt. eigenvalues -- 24.05783 24.08696 24.13545 24.16807 24.22550 Alpha virt. eigenvalues -- 49.99674 50.00909 50.04272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.725597 0.222344 -0.018830 -0.106307 -0.204439 0.103480 2 O 0.222344 8.430653 0.142124 0.088956 -0.003663 0.000364 3 C -0.018830 0.142124 7.177251 -0.019955 -2.025971 0.401659 4 C -0.106307 0.088956 -0.019955 8.182339 -1.654654 0.961127 5 C -0.204439 -0.003663 -2.025971 -1.654654 10.104855 -1.509979 6 C 0.103480 0.000364 0.401659 0.961127 -1.509979 8.534649 7 C -0.034990 -0.043960 -0.601671 -1.556286 1.232686 -1.208974 8 C -0.018753 -0.244556 0.419413 -0.820413 0.566670 -1.059424 9 H 0.004401 -0.003016 -0.028019 -0.016180 -0.023503 0.048775 10 C -0.003835 0.003986 0.002299 -0.059673 0.199885 -0.386548 11 O 0.000036 0.000390 -0.009233 0.007164 -0.002922 0.043562 12 H 0.000173 0.000027 -0.001392 0.021757 0.033209 0.191852 13 H 0.000373 0.000222 -0.001139 0.028939 -0.031273 0.426369 14 H 0.000185 0.000037 -0.018315 -0.034810 0.430018 -0.043808 15 O 0.278259 -0.015121 0.302918 0.362170 -0.787267 0.055652 16 H 0.426150 -0.054372 0.005899 0.000037 0.001498 0.000269 17 H 0.426150 -0.054372 0.005899 0.000037 0.001498 0.000269 7 8 9 10 11 12 1 C -0.034990 -0.018753 0.004401 -0.003835 0.000036 0.000173 2 O -0.043960 -0.244556 -0.003016 0.003986 0.000390 0.000027 3 C -0.601671 0.419413 -0.028019 0.002299 -0.009233 -0.001392 4 C -1.556286 -0.820413 -0.016180 -0.059673 0.007164 0.021757 5 C 1.232686 0.566670 -0.023503 0.199885 -0.002922 0.033209 6 C -1.208974 -1.059424 0.048775 -0.386548 0.043562 0.191852 7 C 7.205042 1.100805 0.012392 -0.211677 -0.080494 -0.249783 8 C 1.100805 5.968360 0.381151 0.099389 -0.073331 -0.067797 9 H 0.012392 0.381151 0.515847 -0.029815 0.004299 0.000274 10 C -0.211677 0.099389 -0.029815 5.402150 0.434800 0.398212 11 O -0.080494 -0.073331 0.004299 0.434800 8.157693 -0.068054 12 H -0.249783 -0.067797 0.000274 0.398212 -0.068054 0.654358 13 H -0.085088 -0.001691 -0.000325 -0.007214 0.000403 0.008868 14 H 0.009577 -0.002838 0.000089 0.004683 -0.000004 0.000064 15 O -0.054650 -0.010523 0.000267 -0.008010 -0.000076 -0.000023 16 H -0.000103 0.002515 -0.000004 -0.000105 0.000001 0.000000 17 H -0.000103 0.002515 -0.000004 -0.000105 0.000001 0.000000 13 14 15 16 17 1 C 0.000373 0.000185 0.278259 0.426150 0.426150 2 O 0.000222 0.000037 -0.015121 -0.054372 -0.054372 3 C -0.001139 -0.018315 0.302918 0.005899 0.005899 4 C 0.028939 -0.034810 0.362170 0.000037 0.000037 5 C -0.031273 0.430018 -0.787267 0.001498 0.001498 6 C 0.426369 -0.043808 0.055652 0.000269 0.000269 7 C -0.085088 0.009577 -0.054650 -0.000103 -0.000103 8 C -0.001691 -0.002838 -0.010523 0.002515 0.002515 9 H -0.000325 0.000089 0.000267 -0.000004 -0.000004 10 C -0.007214 0.004683 -0.008010 -0.000105 -0.000105 11 O 0.000403 -0.000004 -0.000076 0.000001 0.000001 12 H 0.008868 0.000064 -0.000023 0.000000 0.000000 13 H 0.572396 -0.005079 -0.000456 -0.000001 -0.000001 14 H -0.005079 0.558230 -0.000972 -0.000000 -0.000000 15 O -0.000456 -0.000972 8.457158 -0.053175 -0.053175 16 H -0.000001 -0.000000 -0.053175 0.606889 -0.067376 17 H -0.000001 -0.000000 -0.053175 -0.067376 0.606889 Mulliken charges: 1 1 C 0.200007 2 O -0.470042 3 C 0.267062 4 C 0.615751 5 C -0.326649 6 C -0.559295 7 C 0.567278 8 C -0.241495 9 H 0.133371 10 C 0.161577 11 O -0.414235 12 H 0.078255 13 H 0.094696 14 H 0.102942 15 O -0.472975 16 H 0.131876 17 H 0.131876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463759 2 O -0.470042 3 C 0.267062 4 C 0.615751 5 C -0.223707 6 C -0.464599 7 C 0.567278 8 C -0.108124 10 C 0.239832 11 O -0.414235 15 O -0.472975 Electronic spatial extent (au): = 1768.7247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0721 Y= 1.3612 Z= 0.0000 Tot= 4.2936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7236 YY= -53.7073 ZZ= -63.6069 XY= 3.2447 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7110 YY= 10.3054 ZZ= 0.4057 XY= 3.2447 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.2913 YYY= 19.9058 ZZZ= 0.0000 XYY= -28.7014 XXY= 30.0928 XXZ= 0.0000 XZZ= -0.0010 YZZ= 8.6676 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.5677 YYYY= -1054.3051 ZZZZ= -73.3411 XXXY= 417.6133 XXXZ= -0.0000 YYYX= 243.1644 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -388.4124 XXZZ= -183.0166 YYZZ= -204.2287 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 88.5754 N-N= 5.736677778060D+02 E-N=-2.396065815128D+03 KE= 5.322709371025D+02 Symmetry A' KE= 5.104013161851D+02 Symmetry A" KE= 2.186962091732D+01 B after Tr= 0.011077 -0.000000 -0.008110 Rot= 1.000000 -0.000000 0.000672 -0.000000 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: C O,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,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 C,7,B9,6,A8,5,D7,0 O,10,B10,7,A9,6,D8,0 H,10,B11,7,A10,6,D9,0 H,6,B12,5,A11,4,D10,0 H,5,B13,4,A12,3,D11,0 O,4,B14,3,A13,8,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.43088409 B2=1.37160957 B3=1.39438761 B4=1.37694809 B5=1.39866557 B6=1.39494249 B7=1.36763683 B8=1.08169864 B9=1.47228335 B10=1.21178877 B11=1.10995455 B12=1.08406064 B13=1.08159106 B14=1.3627107 B15=1.09199713 B16=1.09199713 A1=106.514183 A2=109.48308615 A3=122.24205986 A4=116.41181317 A5=121.60887041 A6=122.07098193 A7=123.03046025 A8=119.06116889 A9=125.05186733 A10=114.49781015 A11=119.37576139 A12=121.42415718 A13=109.90321209 A14=109.61889393 A15=109.61889393 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. D12=180. D13=118.61348826 D14=-118.61348826 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\01-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413\\C8H6O3 pipero nal 413 K\\0,1\C,-0.0348497595,-0.0000000062,-0.0424911757\O,-0.050317 4022,0.0000000046,1.3883093132\C,1.260421035,0.0000000107,1.7923855091 \C,2.0921146884,0.0000000041,0.6731882648\C,3.4650512999,0.000000008,0 .7782172767\C,3.9898432562,0.000000019,2.0746966505\C,3.1629617605,0.0 000000257,3.1981429243\C,1.7574920632,0.0000000215,3.0664933881\H,1.12 693328,0.0000000267,3.9453947302\C,3.7754930325,0.0000000372,4.5369572 186\O,3.1629584641,0.0000000437,5.5825352499\H,4.8854462943,0.00000003 97,4.5352694138\H,5.0650241124,0.0000000225,2.2131654247\H,4.097716958 2,0.0000000028,-0.0990360409\O,1.3403780224,-0.0000000063,-0.463417402 5\H,-0.5234540861,-0.902980153,-0.4144460055\H,-0.5234540903,0.9029801 327,-0.4144460192\\Version=ES64L-G16RevC.01\State=1-A'\HF=-534.2679981 \RMSD=3.971e-09\RMSF=3.349e-05\Dipole=-0.0981139,0.,-1.6863649\Quadrup ole=7.8113845,0.301606,-8.1129905,0.,1.8599993,0.\PG=CS [SG(C8H4O3),X( H2)]\\@ The archive entry for this job was punched. I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 31 minutes 25.8 seconds. Elapsed time: 0 days 0 hours 31 minutes 32.4 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 17:57:05 2026. 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=1,112=413000/1,3; 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-1704971/385373/Gau-567534.chk" ---------------------- C8H6O3 piperonal 413 K ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0348497595,-0.0000000062,-0.0424911757 O,0,-0.0503174022,0.0000000046,1.3883093132 C,0,1.260421035,0.0000000107,1.7923855091 C,0,2.0921146884,0.0000000041,0.6731882648 C,0,3.4650512999,0.000000008,0.7782172767 C,0,3.9898432562,0.000000019,2.0746966505 C,0,3.1629617605,0.0000000257,3.1981429243 C,0,1.7574920632,0.0000000215,3.0664933881 H,0,1.12693328,0.0000000267,3.9453947302 C,0,3.7754930325,0.0000000372,4.5369572186 O,0,3.1629584641,0.0000000437,5.5825352499 H,0,4.8854462943,0.0000000397,4.5352694138 H,0,5.0650241124,0.0000000225,2.2131654247 H,0,4.0977169582,0.0000000028,-0.0990360409 O,0,1.3403780224,-0.0000000063,-0.4634174025 H,0,-0.5234540861,-0.902980153,-0.4144460055 H,0,-0.5234540903,0.9029801327,-0.4144460192 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4309 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4382 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3716 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3676 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3769 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3627 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3987 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0816 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3949 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4116 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.4723 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.2118 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 107.6375 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.6189 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.6189 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.157 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.157 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 111.5646 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.5142 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.4831 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 128.4459 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 122.071 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.2421 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 109.9032 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 127.8547 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.4118 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 121.4242 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 122.164 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.6089 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.3758 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 119.0154 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.0026 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.0612 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.9362 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 116.6636 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 123.0305 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.3059 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 125.0519 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 114.4978 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 120.4503 calculate D2E/DX2 analytically ! ! A29 A(1,15,4) 106.462 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,3) 118.6135 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -118.6135 calculate D2E/DX2 analytically ! ! D4 D(2,1,15,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(16,1,15,4) -118.9096 calculate D2E/DX2 analytically ! ! D6 D(17,1,15,4) 118.9096 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,15,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(6,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) 180.0 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 -0.034850 -0.000000 -0.042491 2 8 0 -0.050317 0.000000 1.388309 3 6 0 1.260421 0.000000 1.792386 4 6 0 2.092115 0.000000 0.673188 5 6 0 3.465051 0.000000 0.778217 6 6 0 3.989843 0.000000 2.074697 7 6 0 3.162962 0.000000 3.198143 8 6 0 1.757492 0.000000 3.066493 9 1 0 1.126933 0.000000 3.945395 10 6 0 3.775493 0.000000 4.536957 11 8 0 3.162958 0.000000 5.582535 12 1 0 4.885446 0.000000 4.535269 13 1 0 5.065024 0.000000 2.213165 14 1 0 4.097717 0.000000 -0.099036 15 8 0 1.340378 -0.000000 -0.463417 16 1 0 -0.523454 -0.902980 -0.414446 17 1 0 -0.523454 0.902980 -0.414446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430884 0.000000 3 C 2.245996 1.371610 0.000000 4 C 2.244142 2.258631 1.394388 0.000000 5 C 3.594839 3.567917 2.426712 1.376948 0.000000 6 C 4.547597 4.098051 2.743983 2.359152 1.398666 7 C 4.552769 3.687907 2.365548 2.742646 2.438708 8 C 3.588631 2.466673 1.367637 2.416585 2.855165 9 H 4.153670 2.815067 2.157143 3.411585 3.936726 10 C 5.957353 4.954877 3.722669 4.214555 3.771538 11 O 6.470464 5.283623 4.240859 5.024778 4.813806 12 H 6.720506 5.853642 4.545791 4.766379 4.016586 13 H 5.576442 5.181419 3.827801 3.348092 2.149183 14 H 4.132954 4.406630 3.409945 2.149133 1.081591 15 O 1.438204 2.315799 2.257220 1.362711 2.460872 16 H 1.091997 2.071028 2.977867 2.973133 4.259812 17 H 1.091997 2.071028 2.977867 2.973133 4.259812 6 7 8 9 10 6 C 0.000000 7 C 1.394942 0.000000 8 C 2.442755 1.411622 0.000000 9 H 3.419907 2.168824 1.081699 0.000000 10 C 2.471573 1.472283 2.496916 2.713819 0.000000 11 O 3.603980 2.384392 2.881979 2.612590 1.211789 12 H 2.618496 2.180564 3.455633 3.804520 1.109955 13 H 1.084061 2.141967 3.415836 4.302229 2.657611 14 H 2.176408 3.427121 3.936652 5.018264 4.647178 15 O 3.669017 4.090090 3.554470 4.413976 5.561792 16 H 5.232691 5.239831 4.258524 4.748406 6.619117 17 H 5.232691 5.239831 4.258524 4.748406 6.619117 11 12 13 14 15 11 O 0.000000 12 H 2.015870 0.000000 13 H 3.869174 2.329037 0.000000 14 H 5.757953 4.700777 2.506384 0.000000 15 O 6.314693 6.128163 4.586620 2.781311 0.000000 16 H 7.097098 7.387236 6.241058 4.719118 2.071628 17 H 7.097098 7.387236 6.241058 4.719118 2.071628 16 17 16 H 0.000000 17 H 1.805960 0.000000 Stoichiometry C8H6O3 Framework group CS[SG(C8H4O3),X(H2)] Deg. of freedom 30 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 -1.432462 2.636432 0.000000 2 8 0 -0.047373 2.277324 0.000000 3 6 0 0.000000 0.906533 0.000000 4 6 0 -1.297698 0.396340 0.000000 5 6 0 -1.555232 -0.956310 0.000000 6 6 0 -0.441027 -1.801776 0.000000 7 6 0 0.859514 -1.297339 -0.000000 8 6 0 1.099858 0.093672 -0.000000 9 1 0 2.113036 0.472542 -0.000000 10 6 0 1.991644 -2.238561 -0.000000 11 8 0 3.160991 -1.920660 -0.000000 12 1 0 1.699853 -3.309475 -0.000000 13 1 0 -0.588446 -2.875767 0.000000 14 1 0 -2.567370 -1.337645 0.000000 15 8 0 -2.198261 1.419065 0.000000 16 1 0 -1.663752 3.205281 0.902980 17 1 0 -1.663752 3.205281 -0.902980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8842013 0.7496896 0.5973367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 257 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.6677778060 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 333 RedAO= T EigKep= 1.92D-06 NBF= 235 98 NBsUse= 332 1.00D-06 EigRej= 9.23D-07 NBFU= 234 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385373/Gau-567534.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") (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') 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) = -534.267998110 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 332 NBasis= 333 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 332 NOA= 39 NOB= 39 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16383884D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.24D-14 1.96D-09 XBig12= 2.03D+02 1.05D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.24D-14 1.96D-09 XBig12= 6.06D+01 1.34D+00. 51 vectors produced by pass 2 Test12= 2.24D-14 1.96D-09 XBig12= 5.96D-01 9.73D-02. 51 vectors produced by pass 3 Test12= 2.24D-14 1.96D-09 XBig12= 5.27D-03 1.10D-02. 51 vectors produced by pass 4 Test12= 2.24D-14 1.96D-09 XBig12= 2.16D-05 5.84D-04. 50 vectors produced by pass 5 Test12= 2.24D-14 1.96D-09 XBig12= 3.56D-08 2.60D-05. 22 vectors produced by pass 6 Test12= 2.24D-14 1.96D-09 XBig12= 4.53D-11 8.72D-07. 3 vectors produced by pass 7 Test12= 2.24D-14 1.96D-09 XBig12= 7.94D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 330 with 51 vectors. Isotropic polarizability for W= 0.000000 106.19 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19508 -19.18929 -19.11871 -10.31149 -10.26221 Alpha occ. eigenvalues -- -10.25931 -10.25573 -10.20164 -10.20029 -10.19711 Alpha occ. eigenvalues -- -10.19591 -1.15381 -1.06319 -1.04840 -0.88896 Alpha occ. eigenvalues -- -0.79590 -0.78122 -0.71399 -0.66210 -0.64982 Alpha occ. eigenvalues -- -0.60082 -0.55162 -0.54393 -0.54355 -0.51211 Alpha occ. eigenvalues -- -0.46832 -0.46437 -0.45771 -0.42841 -0.42743 Alpha occ. eigenvalues -- -0.41498 -0.40424 -0.40219 -0.39743 -0.37616 Alpha occ. eigenvalues -- -0.33597 -0.27290 -0.26427 -0.23666 Alpha virt. eigenvalues -- -0.07109 -0.02787 -0.00248 0.00630 0.01867 Alpha virt. eigenvalues -- 0.01990 0.02354 0.03268 0.03344 0.04483 Alpha virt. eigenvalues -- 0.05821 0.06123 0.06316 0.07987 0.08187 Alpha virt. eigenvalues -- 0.10000 0.10055 0.10847 0.11211 0.11736 Alpha virt. eigenvalues -- 0.12169 0.13567 0.13717 0.13914 0.14930 Alpha virt. eigenvalues -- 0.15014 0.15655 0.15771 0.17034 0.17979 Alpha virt. eigenvalues -- 0.17993 0.18550 0.19592 0.19640 0.20034 Alpha virt. eigenvalues -- 0.20765 0.21172 0.22010 0.22949 0.23416 Alpha virt. eigenvalues -- 0.24026 0.24394 0.26053 0.26415 0.27369 Alpha virt. eigenvalues -- 0.27399 0.27859 0.27983 0.28933 0.29823 Alpha virt. eigenvalues -- 0.30645 0.31126 0.31268 0.32473 0.33720 Alpha virt. eigenvalues -- 0.34465 0.35196 0.35978 0.38411 0.40069 Alpha virt. eigenvalues -- 0.40949 0.42565 0.43172 0.45339 0.46163 Alpha virt. eigenvalues -- 0.47971 0.48003 0.49067 0.49873 0.51130 Alpha virt. eigenvalues -- 0.52576 0.53882 0.53956 0.57131 0.57156 Alpha virt. eigenvalues -- 0.58534 0.58928 0.60605 0.60947 0.61959 Alpha virt. eigenvalues -- 0.62454 0.62778 0.65207 0.66062 0.66953 Alpha virt. eigenvalues -- 0.67821 0.69123 0.69311 0.69563 0.70939 Alpha virt. eigenvalues -- 0.72914 0.74846 0.75648 0.76754 0.77401 Alpha virt. eigenvalues -- 0.78362 0.79444 0.79698 0.81555 0.82228 Alpha virt. eigenvalues -- 0.83814 0.86644 0.87423 0.87595 0.90547 Alpha virt. eigenvalues -- 0.90775 0.92650 0.93910 0.95362 0.96583 Alpha virt. eigenvalues -- 0.98519 1.00100 1.04142 1.04496 1.05135 Alpha virt. eigenvalues -- 1.07734 1.09468 1.09837 1.12030 1.14178 Alpha virt. eigenvalues -- 1.14801 1.15377 1.16418 1.18132 1.18390 Alpha virt. eigenvalues -- 1.19655 1.20005 1.21822 1.22239 1.24643 Alpha virt. eigenvalues -- 1.25937 1.29600 1.31097 1.32316 1.33288 Alpha virt. eigenvalues -- 1.34289 1.35874 1.39379 1.42400 1.45332 Alpha virt. eigenvalues -- 1.46484 1.48279 1.49025 1.53245 1.55931 Alpha virt. eigenvalues -- 1.56229 1.57247 1.60210 1.61208 1.63520 Alpha virt. eigenvalues -- 1.70029 1.70120 1.72872 1.73285 1.75171 Alpha virt. eigenvalues -- 1.75708 1.79716 1.79741 1.83352 1.85993 Alpha virt. eigenvalues -- 1.87407 1.92918 1.95687 1.96134 2.00347 Alpha virt. eigenvalues -- 2.01643 2.07401 2.08804 2.14744 2.16111 Alpha virt. eigenvalues -- 2.18843 2.19464 2.21672 2.22872 2.34011 Alpha virt. eigenvalues -- 2.36062 2.40191 2.41198 2.46646 2.51853 Alpha virt. eigenvalues -- 2.53243 2.55151 2.56464 2.59616 2.61465 Alpha virt. eigenvalues -- 2.62649 2.64757 2.67557 2.70986 2.72207 Alpha virt. eigenvalues -- 2.73155 2.74159 2.84651 2.84941 2.87477 Alpha virt. eigenvalues -- 2.88406 2.90502 2.90897 2.94232 3.04422 Alpha virt. eigenvalues -- 3.06294 3.09219 3.09613 3.13286 3.14389 Alpha virt. eigenvalues -- 3.17258 3.22403 3.23119 3.23857 3.25988 Alpha virt. eigenvalues -- 3.28740 3.30480 3.32930 3.33184 3.35210 Alpha virt. eigenvalues -- 3.35428 3.35829 3.38330 3.39461 3.40574 Alpha virt. eigenvalues -- 3.43150 3.46417 3.47116 3.48589 3.54745 Alpha virt. eigenvalues -- 3.56223 3.56713 3.57446 3.58284 3.58826 Alpha virt. eigenvalues -- 3.61458 3.64115 3.65180 3.67271 3.67540 Alpha virt. eigenvalues -- 3.71056 3.76462 3.77454 3.78692 3.84224 Alpha virt. eigenvalues -- 3.86174 3.91780 3.92774 3.96981 4.00418 Alpha virt. eigenvalues -- 4.02353 4.04173 4.07174 4.11205 4.14645 Alpha virt. eigenvalues -- 4.16804 4.18332 4.41506 4.48717 4.65432 Alpha virt. eigenvalues -- 4.76011 4.86312 4.99804 5.03290 5.04504 Alpha virt. eigenvalues -- 5.23877 5.27140 5.39657 5.55566 5.69410 Alpha virt. eigenvalues -- 5.94024 6.04835 6.79521 6.86779 6.91550 Alpha virt. eigenvalues -- 6.95231 6.97743 7.01589 7.07266 7.09311 Alpha virt. eigenvalues -- 7.10710 7.22045 7.25037 7.27183 7.34387 Alpha virt. eigenvalues -- 7.42244 7.52129 23.69137 23.93974 23.98200 Alpha virt. eigenvalues -- 24.05783 24.08696 24.13545 24.16807 24.22550 Alpha virt. eigenvalues -- 49.99674 50.00909 50.04272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.725597 0.222344 -0.018830 -0.106307 -0.204439 0.103480 2 O 0.222344 8.430653 0.142124 0.088956 -0.003663 0.000364 3 C -0.018830 0.142124 7.177252 -0.019955 -2.025972 0.401659 4 C -0.106307 0.088956 -0.019955 8.182340 -1.654654 0.961127 5 C -0.204439 -0.003663 -2.025972 -1.654654 10.104855 -1.509980 6 C 0.103480 0.000364 0.401659 0.961127 -1.509980 8.534650 7 C -0.034991 -0.043960 -0.601671 -1.556286 1.232686 -1.208974 8 C -0.018753 -0.244556 0.419413 -0.820413 0.566670 -1.059424 9 H 0.004401 -0.003016 -0.028019 -0.016180 -0.023503 0.048775 10 C -0.003835 0.003986 0.002300 -0.059673 0.199885 -0.386548 11 O 0.000036 0.000390 -0.009233 0.007164 -0.002922 0.043562 12 H 0.000173 0.000027 -0.001392 0.021757 0.033209 0.191852 13 H 0.000373 0.000222 -0.001139 0.028939 -0.031273 0.426370 14 H 0.000185 0.000037 -0.018315 -0.034810 0.430018 -0.043808 15 O 0.278259 -0.015121 0.302918 0.362170 -0.787268 0.055652 16 H 0.426150 -0.054372 0.005899 0.000037 0.001498 0.000269 17 H 0.426150 -0.054372 0.005899 0.000037 0.001498 0.000269 7 8 9 10 11 12 1 C -0.034991 -0.018753 0.004401 -0.003835 0.000036 0.000173 2 O -0.043960 -0.244556 -0.003016 0.003986 0.000390 0.000027 3 C -0.601671 0.419413 -0.028019 0.002300 -0.009233 -0.001392 4 C -1.556286 -0.820413 -0.016180 -0.059673 0.007164 0.021757 5 C 1.232686 0.566670 -0.023503 0.199885 -0.002922 0.033209 6 C -1.208974 -1.059424 0.048775 -0.386548 0.043562 0.191852 7 C 7.205043 1.100805 0.012392 -0.211677 -0.080494 -0.249783 8 C 1.100805 5.968361 0.381151 0.099389 -0.073331 -0.067797 9 H 0.012392 0.381151 0.515847 -0.029815 0.004299 0.000274 10 C -0.211677 0.099389 -0.029815 5.402151 0.434800 0.398212 11 O -0.080494 -0.073331 0.004299 0.434800 8.157692 -0.068054 12 H -0.249783 -0.067797 0.000274 0.398212 -0.068054 0.654358 13 H -0.085088 -0.001691 -0.000325 -0.007214 0.000403 0.008868 14 H 0.009577 -0.002838 0.000089 0.004683 -0.000004 0.000064 15 O -0.054650 -0.010523 0.000267 -0.008010 -0.000076 -0.000023 16 H -0.000103 0.002515 -0.000004 -0.000105 0.000001 0.000000 17 H -0.000103 0.002515 -0.000004 -0.000105 0.000001 0.000000 13 14 15 16 17 1 C 0.000373 0.000185 0.278259 0.426150 0.426150 2 O 0.000222 0.000037 -0.015121 -0.054372 -0.054372 3 C -0.001139 -0.018315 0.302918 0.005899 0.005899 4 C 0.028939 -0.034810 0.362170 0.000037 0.000037 5 C -0.031273 0.430018 -0.787268 0.001498 0.001498 6 C 0.426370 -0.043808 0.055652 0.000269 0.000269 7 C -0.085088 0.009577 -0.054650 -0.000103 -0.000103 8 C -0.001691 -0.002838 -0.010523 0.002515 0.002515 9 H -0.000325 0.000089 0.000267 -0.000004 -0.000004 10 C -0.007214 0.004683 -0.008010 -0.000105 -0.000105 11 O 0.000403 -0.000004 -0.000076 0.000001 0.000001 12 H 0.008868 0.000064 -0.000023 0.000000 0.000000 13 H 0.572396 -0.005079 -0.000456 -0.000001 -0.000001 14 H -0.005079 0.558230 -0.000972 -0.000000 -0.000000 15 O -0.000456 -0.000972 8.457158 -0.053175 -0.053175 16 H -0.000001 -0.000000 -0.053175 0.606889 -0.067376 17 H -0.000001 -0.000000 -0.053175 -0.067376 0.606889 Mulliken charges: 1 1 C 0.200007 2 O -0.470042 3 C 0.267062 4 C 0.615751 5 C -0.326648 6 C -0.559295 7 C 0.567278 8 C -0.241495 9 H 0.133371 10 C 0.161577 11 O -0.414234 12 H 0.078255 13 H 0.094696 14 H 0.102942 15 O -0.472975 16 H 0.131876 17 H 0.131876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463759 2 O -0.470042 3 C 0.267062 4 C 0.615751 5 C -0.223706 6 C -0.464599 7 C 0.567278 8 C -0.108124 10 C 0.239832 11 O -0.414234 15 O -0.472975 APT charges: 1 1 C 0.842417 2 O -0.760597 3 C 0.351468 4 C 0.589246 5 C -0.141202 6 C 0.050071 7 C -0.406356 8 C 0.006153 9 H 0.099241 10 C 1.044940 11 O -0.785366 12 H -0.062566 13 H 0.050809 14 H 0.064838 15 O -0.857815 16 H -0.042640 17 H -0.042640 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.757136 2 O -0.760597 3 C 0.351468 4 C 0.589246 5 C -0.076364 6 C 0.100880 7 C -0.406356 8 C 0.105394 10 C 0.982374 11 O -0.785366 15 O -0.857815 Electronic spatial extent (au): = 1768.7247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0721 Y= 1.3612 Z= 0.0000 Tot= 4.2936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7236 YY= -53.7073 ZZ= -63.6069 XY= 3.2447 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7110 YY= 10.3053 ZZ= 0.4057 XY= 3.2447 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.2912 YYY= 19.9058 ZZZ= -0.0000 XYY= -28.7014 XXY= 30.0928 XXZ= 0.0000 XZZ= -0.0010 YZZ= 8.6676 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.5675 YYYY= -1054.3051 ZZZZ= -73.3411 XXXY= 417.6132 XXXZ= -0.0000 YYYX= 243.1644 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -388.4124 XXZZ= -183.0166 YYZZ= -204.2287 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 88.5754 N-N= 5.736677778060D+02 E-N=-2.396065814502D+03 KE= 5.322709363051D+02 Symmetry A' KE= 5.104013158036D+02 Symmetry A" KE= 2.186962050147D+01 Exact polarizability: 128.507 -24.650 132.126 0.000 -0.000 57.933 Approx polarizability: 224.045 -28.224 201.001 -0.000 0.000 90.505 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 --- -45.9445 -5.4428 -0.0002 0.0006 0.0008 0.8147 Low frequencies --- 3.3207 100.7204 182.1367 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.5126727 21.4785842 115.5710934 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 -- -45.9412 100.7203 182.1367 Red. masses -- 2.3149 9.4818 8.2606 Frc consts -- 0.0029 0.0567 0.1615 IR Inten -- 7.5827 4.0805 7.5130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 -0.00 0.07 0.20 -0.00 0.00 2 8 -0.00 -0.00 -0.16 0.00 -0.00 -0.12 0.16 -0.14 -0.00 3 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.19 0.01 -0.13 -0.00 4 6 -0.00 -0.00 -0.02 -0.00 0.00 0.05 -0.03 -0.03 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.11 -0.03 -0.00 6 6 0.00 -0.00 0.03 -0.00 -0.00 -0.19 -0.16 -0.12 -0.00 7 6 0.00 0.00 0.02 -0.00 -0.00 -0.28 -0.14 -0.16 0.00 8 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.32 -0.07 -0.19 0.00 9 1 -0.00 0.00 -0.05 -0.00 -0.00 -0.38 -0.04 -0.28 0.00 10 6 0.00 -0.00 0.03 0.00 0.00 -0.04 0.04 0.09 0.00 11 8 0.00 -0.00 0.02 0.00 0.00 0.47 -0.07 0.52 -0.00 12 1 -0.00 0.00 0.05 0.00 0.00 -0.28 0.40 -0.01 0.00 13 1 0.00 -0.00 0.06 -0.00 -0.00 -0.19 -0.23 -0.11 -0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 0.16 -0.14 0.04 -0.00 15 8 -0.00 -0.00 -0.12 0.00 0.00 0.36 0.08 0.07 0.00 16 1 0.16 -0.37 0.53 0.15 0.12 0.03 0.26 0.02 -0.00 17 1 -0.16 0.37 0.53 -0.15 -0.12 0.03 0.26 0.02 0.00 4 5 6 A" A" A" Frequencies -- 195.8184 227.8721 353.9996 Red. masses -- 3.0178 6.1053 4.6002 Frc consts -- 0.0682 0.1868 0.3397 IR Inten -- 5.8023 0.0027 0.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.00 0.00 0.04 -0.00 0.00 -0.05 2 8 -0.00 0.00 0.07 0.00 -0.00 0.34 -0.00 0.00 -0.05 3 6 -0.00 0.00 -0.12 0.00 -0.00 -0.07 -0.00 -0.00 0.27 4 6 0.00 0.00 -0.10 0.00 -0.00 -0.09 0.00 -0.00 0.31 5 6 0.00 0.00 -0.14 -0.00 -0.00 0.19 -0.00 -0.00 0.10 6 6 0.00 0.00 -0.02 -0.00 -0.00 0.18 -0.00 -0.00 -0.21 7 6 0.00 0.00 0.01 -0.00 -0.00 -0.16 -0.00 -0.00 -0.21 8 6 0.00 0.00 -0.12 -0.00 -0.00 -0.32 -0.00 -0.00 -0.07 9 1 0.00 0.00 -0.10 0.00 -0.00 -0.43 -0.00 -0.00 -0.24 10 6 -0.00 -0.00 0.28 -0.00 0.00 -0.03 0.00 -0.00 0.15 11 8 0.00 -0.00 -0.12 -0.00 0.00 0.07 0.00 0.00 -0.03 12 1 -0.00 0.00 0.89 0.00 -0.00 0.02 0.00 -0.00 0.69 13 1 0.00 0.00 0.08 -0.00 -0.00 0.43 -0.00 -0.00 -0.37 14 1 0.00 -0.00 -0.15 -0.00 0.00 0.38 -0.00 -0.00 -0.02 15 8 -0.00 -0.00 0.12 0.00 -0.00 -0.25 0.00 0.00 -0.13 16 1 0.01 0.04 0.03 -0.20 -0.08 0.04 -0.01 -0.04 -0.03 17 1 -0.01 -0.04 0.03 0.20 0.08 0.04 0.01 0.04 -0.03 7 8 9 A' A" A' Frequencies -- 377.1612 433.8532 462.4403 Red. masses -- 8.2668 2.7726 5.1208 Frc consts -- 0.6929 0.3075 0.6452 IR Inten -- 1.8772 6.4985 8.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.16 -0.00 0.00 -0.00 0.01 0.19 -0.07 -0.00 2 8 0.01 -0.13 0.00 0.00 -0.00 0.02 0.08 -0.21 0.00 3 6 -0.24 -0.12 -0.00 -0.00 -0.00 -0.16 -0.08 -0.12 0.00 4 6 -0.30 0.06 -0.00 -0.00 0.00 -0.13 -0.11 -0.11 0.00 5 6 -0.08 -0.02 0.00 -0.00 0.00 0.22 -0.05 -0.13 0.00 6 6 0.03 0.02 0.00 0.00 0.00 -0.14 0.13 0.12 0.00 7 6 0.10 -0.07 -0.00 0.00 0.00 -0.13 0.05 0.24 0.00 8 6 -0.17 -0.04 -0.00 -0.00 0.00 0.18 0.05 0.18 -0.00 9 1 -0.26 0.20 -0.00 -0.00 0.00 0.59 -0.02 0.37 -0.00 10 6 0.28 -0.04 -0.00 -0.00 0.00 0.04 -0.16 0.16 0.00 11 8 0.32 -0.13 -0.00 -0.00 -0.00 -0.02 -0.13 -0.01 -0.00 12 1 0.26 -0.03 -0.00 -0.00 0.00 0.27 -0.34 0.20 0.00 13 1 -0.04 0.02 0.00 0.00 0.00 -0.21 0.37 0.09 -0.00 14 1 -0.01 -0.23 0.00 -0.00 -0.00 0.61 0.02 -0.31 -0.00 15 8 -0.16 0.27 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 16 1 0.23 0.20 0.00 -0.00 -0.01 0.01 0.24 -0.05 -0.00 17 1 0.23 0.20 -0.00 0.00 0.01 0.01 0.24 -0.05 0.00 10 11 12 A" A' A' Frequencies -- 596.8277 599.5887 634.7789 Red. masses -- 3.9203 6.0950 8.6133 Frc consts -- 0.8227 1.2910 2.0449 IR Inten -- 6.5709 6.5948 29.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 -0.20 0.00 0.09 0.00 0.00 2 8 -0.00 0.00 0.07 -0.01 -0.15 0.00 0.11 0.17 -0.00 3 6 -0.00 0.00 -0.21 0.10 -0.09 -0.00 -0.05 0.15 0.00 4 6 -0.00 -0.00 0.14 0.03 0.04 0.00 0.07 -0.14 -0.00 5 6 0.00 -0.00 0.12 -0.28 0.22 0.00 -0.16 -0.20 -0.00 6 6 0.00 -0.00 -0.20 -0.23 0.29 -0.00 -0.19 -0.25 0.00 7 6 0.00 -0.00 0.35 -0.03 0.06 0.00 -0.23 0.12 -0.00 8 6 -0.00 -0.00 -0.12 0.15 0.01 -0.00 -0.22 0.09 0.00 9 1 -0.00 -0.00 -0.27 0.16 -0.01 -0.00 -0.17 -0.07 0.00 10 6 -0.00 -0.00 0.04 0.11 0.06 0.00 0.04 0.35 -0.00 11 8 -0.00 0.00 -0.02 0.17 -0.05 -0.00 0.22 -0.17 0.00 12 1 -0.00 -0.00 -0.31 0.10 0.07 -0.00 -0.17 0.41 0.00 13 1 0.00 -0.00 -0.75 -0.31 0.31 -0.00 -0.01 -0.27 0.00 14 1 0.00 -0.00 -0.05 -0.33 0.38 -0.00 -0.25 0.02 -0.00 15 8 0.00 0.00 -0.06 0.00 -0.13 -0.00 0.20 -0.10 0.00 16 1 -0.01 -0.01 0.01 -0.02 -0.19 -0.00 -0.01 -0.04 0.00 17 1 0.01 0.01 0.01 -0.02 -0.19 0.00 -0.01 -0.04 -0.00 13 14 15 A' A" A' Frequencies -- 736.5952 749.1554 797.5024 Red. masses -- 8.2967 4.0681 6.7675 Frc consts -- 2.6522 1.3452 2.5360 IR Inten -- 3.5872 0.0004 23.5258 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.24 0.00 0.00 -0.00 -0.00 0.05 0.01 0.00 2 8 0.36 0.04 -0.00 0.00 0.00 0.05 0.22 0.30 -0.00 3 6 -0.05 0.11 0.00 -0.00 0.00 -0.32 0.00 0.08 -0.00 4 6 -0.03 0.14 -0.00 -0.00 0.00 0.33 -0.13 -0.12 0.00 5 6 0.25 0.19 0.00 0.00 0.00 -0.09 -0.31 -0.19 -0.00 6 6 0.04 0.02 -0.00 0.00 0.00 0.15 -0.01 0.12 -0.00 7 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.15 0.09 -0.02 0.00 8 6 -0.24 -0.04 -0.00 -0.00 -0.00 0.10 0.08 0.12 0.00 9 1 -0.27 0.02 -0.00 -0.00 -0.00 0.55 0.03 0.28 0.00 10 6 -0.02 0.07 0.00 -0.00 0.00 -0.03 0.07 -0.29 0.00 11 8 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.03 0.07 0.00 12 1 -0.08 0.09 -0.00 -0.00 0.00 0.12 0.26 -0.34 -0.00 13 1 -0.16 0.05 -0.00 -0.00 0.00 0.03 0.17 0.09 -0.00 14 1 0.22 0.26 0.00 0.00 0.00 -0.63 -0.24 -0.39 -0.00 15 8 -0.35 -0.19 0.00 -0.00 -0.00 -0.05 -0.07 -0.11 0.00 16 1 0.13 -0.30 0.02 0.01 -0.00 0.01 -0.08 -0.07 0.01 17 1 0.13 -0.30 -0.02 -0.01 0.00 0.01 -0.08 -0.07 -0.01 16 17 18 A" A' A" Frequencies -- 821.3119 831.4204 905.4720 Red. masses -- 1.4190 5.4677 1.3908 Frc consts -- 0.5640 2.2269 0.6719 IR Inten -- 38.9444 1.8379 14.6128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.07 -0.09 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 0.01 -0.07 -0.01 -0.00 0.00 -0.00 -0.01 3 6 0.00 0.00 -0.03 -0.19 0.02 -0.00 -0.00 -0.00 0.07 4 6 0.00 0.00 0.10 0.03 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.12 0.05 0.11 -0.00 0.00 0.00 0.02 6 6 -0.00 -0.00 -0.09 0.05 0.17 -0.00 0.00 0.00 -0.01 7 6 -0.00 0.00 0.04 0.06 -0.04 0.00 0.00 0.00 0.03 8 6 0.00 -0.00 0.00 -0.34 0.06 0.00 -0.00 -0.00 -0.16 9 1 0.00 -0.00 0.04 -0.50 0.48 -0.00 -0.00 0.00 0.95 10 6 -0.00 0.00 0.02 0.04 -0.17 0.00 -0.00 0.00 0.03 11 8 0.00 -0.00 -0.01 -0.03 0.04 0.00 -0.00 -0.00 -0.01 12 1 -0.00 0.00 -0.15 0.12 -0.19 -0.00 -0.00 0.00 -0.20 13 1 -0.00 -0.00 0.65 -0.11 0.20 0.00 0.00 0.00 0.09 14 1 -0.00 0.00 0.72 0.06 0.10 0.00 0.00 -0.00 -0.13 15 8 -0.00 -0.00 -0.02 0.32 -0.10 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.07 -0.12 -0.01 -0.00 -0.01 0.00 17 1 -0.00 0.00 -0.00 -0.07 -0.12 0.01 0.00 0.01 0.00 19 20 21 A" A' A' Frequencies -- 937.0233 948.8781 959.7267 Red. masses -- 1.3454 5.2145 4.6798 Frc consts -- 0.6960 2.7662 2.5396 IR Inten -- 0.8428 49.3771 10.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.36 0.10 -0.00 -0.20 -0.19 0.00 2 8 0.00 -0.00 0.00 -0.22 -0.01 0.00 0.11 -0.14 -0.00 3 6 0.00 0.00 -0.02 -0.00 0.05 0.00 0.00 0.12 -0.00 4 6 -0.00 0.00 -0.02 0.03 0.01 -0.00 0.06 -0.00 0.00 5 6 -0.00 -0.00 0.11 0.04 0.06 0.00 -0.02 0.02 -0.00 6 6 0.00 -0.00 -0.12 -0.10 -0.17 -0.00 -0.05 -0.23 0.00 7 6 0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.03 0.04 0.00 8 6 0.00 -0.00 0.04 0.09 0.21 -0.00 0.03 0.25 -0.00 9 1 0.00 -0.00 -0.16 0.03 0.37 0.00 -0.10 0.60 0.00 10 6 0.00 0.00 0.03 0.03 -0.11 0.00 0.05 -0.15 -0.00 11 8 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.01 0.02 -0.00 12 1 -0.00 0.00 -0.14 0.14 -0.14 -0.00 0.16 -0.18 0.00 13 1 0.00 -0.00 0.72 -0.19 -0.16 0.00 -0.01 -0.24 -0.00 14 1 -0.00 -0.00 -0.63 -0.11 0.47 -0.00 -0.17 0.39 0.00 15 8 0.00 0.00 0.01 -0.13 -0.17 0.00 0.02 0.20 -0.00 16 1 -0.00 0.00 -0.00 0.29 0.07 0.00 0.04 -0.09 -0.01 17 1 0.00 -0.00 -0.00 0.29 0.07 -0.00 0.04 -0.09 0.01 22 23 24 A" A' A' Frequencies -- 1021.0455 1058.8009 1112.2679 Red. masses -- 1.8070 4.3042 2.6664 Frc consts -- 1.1100 2.8430 1.9435 IR Inten -- 1.5847 118.4329 58.5705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.18 0.37 0.00 0.01 -0.05 0.00 2 8 -0.00 0.00 -0.00 0.17 -0.12 -0.00 0.02 0.11 -0.00 3 6 0.00 -0.00 0.00 -0.05 -0.12 -0.00 -0.04 -0.17 -0.00 4 6 -0.00 0.00 0.01 0.10 -0.05 0.00 -0.15 0.07 0.00 5 6 0.00 0.00 0.01 0.01 0.02 -0.00 0.05 0.05 -0.00 6 6 0.00 -0.00 -0.04 -0.04 -0.01 -0.00 -0.06 -0.10 0.00 7 6 0.00 -0.00 0.11 0.04 0.01 0.00 0.09 -0.09 -0.00 8 6 0.00 -0.00 -0.03 -0.01 0.02 0.00 0.13 0.02 -0.00 9 1 0.00 -0.00 0.16 -0.20 0.52 -0.00 -0.07 0.58 0.00 10 6 -0.00 0.00 -0.23 -0.01 0.00 -0.00 -0.04 0.10 0.00 11 8 0.00 -0.00 0.06 -0.01 0.00 0.00 -0.01 -0.01 -0.00 12 1 -0.00 0.00 0.93 -0.03 0.01 0.00 -0.14 0.13 -0.00 13 1 -0.00 -0.00 0.21 -0.09 0.00 -0.00 -0.54 -0.04 -0.00 14 1 0.00 -0.00 -0.04 -0.12 0.37 -0.00 0.10 -0.09 0.00 15 8 -0.00 0.00 -0.00 -0.01 -0.17 0.00 0.07 0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.16 0.32 0.03 -0.25 -0.15 -0.01 17 1 0.00 -0.00 -0.00 -0.16 0.32 -0.03 -0.25 -0.15 0.01 25 26 27 A" A' A" Frequencies -- 1135.5697 1145.1486 1202.2862 Red. masses -- 1.4751 1.5334 1.0385 Frc consts -- 1.1207 1.1847 0.8844 IR Inten -- 9.0834 1.1331 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 -0.05 -0.02 0.04 0.00 -0.00 0.00 0.03 3 6 0.00 0.00 -0.00 0.00 -0.05 0.00 0.00 0.00 0.01 4 6 0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.01 5 6 -0.00 -0.00 -0.00 -0.10 0.05 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.09 -0.06 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.09 -0.02 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.03 -0.07 0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.07 0.05 -0.00 -0.00 0.00 0.01 10 6 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 0.00 -0.00 11 8 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.11 0.06 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.59 -0.13 0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.35 0.66 -0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 -0.05 -0.00 0.01 0.00 -0.00 0.00 -0.03 16 1 -0.23 0.61 -0.24 -0.04 -0.04 -0.00 0.66 0.25 0.01 17 1 0.23 -0.61 -0.24 -0.04 -0.04 0.00 -0.66 -0.25 0.01 28 29 30 A' A' A' Frequencies -- 1210.1930 1278.3396 1287.5516 Red. masses -- 2.5436 1.8838 2.8132 Frc consts -- 2.1949 1.8137 2.7477 IR Inten -- 3.7111 179.6728 326.8768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.02 -0.03 0.00 0.02 -0.05 0.00 2 8 -0.05 -0.00 -0.00 -0.02 0.06 -0.00 0.00 0.09 -0.00 3 6 0.09 0.09 -0.00 0.03 -0.12 -0.00 -0.15 -0.12 -0.00 4 6 0.17 -0.06 0.00 0.09 0.01 0.00 0.10 -0.14 0.00 5 6 -0.08 -0.08 -0.00 0.06 -0.02 -0.00 0.11 -0.11 0.00 6 6 -0.02 0.05 -0.00 -0.07 0.05 0.00 -0.08 0.06 0.00 7 6 0.17 -0.13 0.00 -0.16 0.04 -0.00 0.06 0.16 -0.00 8 6 -0.06 -0.07 0.00 0.02 -0.08 0.00 0.02 -0.05 -0.00 9 1 -0.30 0.58 -0.00 -0.26 0.64 -0.00 0.10 -0.26 -0.00 10 6 -0.04 0.09 0.00 0.01 -0.01 0.00 0.02 -0.05 0.00 11 8 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 12 1 -0.25 0.15 -0.00 0.25 -0.08 -0.00 -0.09 -0.02 -0.00 13 1 -0.40 0.10 -0.00 0.57 -0.03 -0.00 -0.48 0.12 -0.00 14 1 -0.05 -0.15 0.00 0.13 -0.17 0.00 -0.18 0.69 0.00 15 8 -0.08 0.05 0.00 -0.04 0.04 0.00 -0.04 0.09 -0.00 16 1 0.26 0.08 -0.01 -0.02 -0.01 -0.02 0.02 0.00 -0.03 17 1 0.26 0.08 0.01 -0.02 -0.01 0.02 0.02 0.00 0.03 31 32 33 A' A' A' Frequencies -- 1382.0082 1432.3863 1432.6925 Red. masses -- 2.9867 1.4458 1.5069 Frc consts -- 3.3610 1.7477 1.8224 IR Inten -- 3.0240 2.1271 18.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.00 -0.09 -0.04 0.00 0.04 0.01 -0.00 2 8 -0.01 -0.04 0.00 -0.00 0.05 -0.00 0.00 -0.04 0.00 3 6 -0.05 0.01 0.00 -0.08 -0.01 -0.00 -0.04 0.04 0.00 4 6 0.08 0.23 0.00 -0.03 0.05 0.00 0.05 0.07 0.00 5 6 -0.04 -0.04 -0.00 -0.00 0.02 -0.00 -0.02 -0.05 0.00 6 6 -0.15 -0.09 0.00 -0.04 -0.03 -0.00 -0.04 -0.01 0.00 7 6 0.15 0.18 -0.00 0.05 0.03 -0.00 0.10 0.04 0.00 8 6 -0.01 -0.10 -0.00 0.04 -0.03 0.00 -0.00 -0.03 -0.00 9 1 -0.02 -0.06 0.00 0.04 -0.02 -0.00 0.01 -0.06 0.00 10 6 0.04 -0.11 0.00 -0.01 0.02 -0.00 -0.03 0.07 0.00 11 8 0.02 0.05 0.00 -0.02 -0.02 -0.00 -0.06 -0.05 0.00 12 1 -0.70 0.08 0.00 0.27 -0.05 -0.00 0.88 -0.15 0.00 13 1 0.22 -0.16 0.00 0.11 -0.05 -0.00 -0.05 -0.01 0.00 14 1 0.09 -0.42 0.00 0.04 -0.08 0.00 -0.04 -0.02 0.00 15 8 0.00 -0.03 0.00 0.04 -0.06 0.00 -0.01 0.01 0.00 16 1 -0.14 -0.11 0.02 0.61 0.23 0.01 -0.24 -0.13 0.02 17 1 -0.14 -0.11 -0.02 0.61 0.23 -0.01 -0.24 -0.13 -0.02 34 35 36 A' A' A' Frequencies -- 1474.8526 1519.3530 1545.9129 Red. masses -- 3.8734 3.1390 1.1385 Frc consts -- 4.9641 4.2693 1.6030 IR Inten -- 235.0949 144.5173 4.2017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.03 -0.03 0.00 0.03 -0.08 0.00 2 8 -0.02 0.06 -0.00 0.02 0.04 0.00 0.01 -0.01 0.00 3 6 0.16 -0.21 -0.00 -0.15 -0.12 0.00 0.01 0.03 0.00 4 6 0.09 -0.01 -0.00 0.19 -0.10 -0.00 -0.04 0.02 -0.00 5 6 -0.15 0.14 -0.00 -0.04 0.16 -0.00 0.01 -0.02 -0.00 6 6 0.20 -0.14 -0.00 -0.08 -0.02 -0.00 -0.01 0.00 -0.00 7 6 -0.03 0.21 -0.00 0.09 -0.15 -0.00 0.00 0.01 -0.00 8 6 -0.14 0.01 0.00 -0.02 0.18 0.00 0.01 -0.02 0.00 9 1 -0.13 -0.09 0.00 0.22 -0.44 0.00 -0.02 0.04 0.00 10 6 0.04 -0.04 -0.00 -0.02 0.04 -0.00 0.00 -0.00 -0.00 11 8 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.25 -0.09 -0.00 -0.04 0.04 -0.00 0.01 -0.00 -0.00 13 1 -0.66 -0.03 -0.00 0.45 -0.10 -0.00 -0.00 0.00 -0.00 14 1 0.04 -0.39 -0.00 0.21 -0.45 -0.00 -0.02 0.05 -0.00 15 8 -0.04 0.00 -0.00 -0.05 0.04 -0.00 0.00 -0.02 -0.00 16 1 0.03 0.14 -0.08 -0.12 0.13 -0.13 -0.21 0.53 -0.41 17 1 0.03 0.14 0.08 -0.12 0.13 0.13 -0.21 0.53 0.41 37 38 39 A' A' A' Frequencies -- 1631.2446 1655.3613 1750.4605 Red. masses -- 7.1063 7.4090 9.9490 Frc consts -- 11.1412 11.9618 17.9612 IR Inten -- 57.7397 24.2082 351.2347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 -0.03 0.03 0.00 -0.01 0.00 -0.00 2 8 -0.00 0.02 -0.00 -0.02 0.02 -0.00 0.00 -0.01 -0.00 3 6 0.14 -0.27 -0.00 0.41 -0.09 -0.00 0.03 -0.03 -0.00 4 6 0.08 0.40 0.00 -0.24 -0.20 -0.00 -0.01 0.05 0.00 5 6 0.02 -0.35 -0.00 0.17 0.04 0.00 0.03 -0.06 0.00 6 6 0.02 0.10 -0.00 -0.35 0.00 0.00 -0.04 0.04 -0.00 7 6 -0.04 -0.17 -0.00 0.27 0.10 -0.00 -0.06 -0.07 0.00 8 6 -0.15 0.30 0.00 -0.23 0.09 -0.00 -0.00 0.06 0.00 9 1 0.09 -0.39 0.00 -0.14 -0.24 -0.00 0.05 -0.05 0.00 10 6 -0.08 -0.01 -0.00 -0.02 -0.01 0.00 0.69 0.15 -0.00 11 8 0.06 0.01 -0.00 -0.02 -0.00 -0.00 -0.45 -0.12 0.00 12 1 -0.01 -0.02 -0.00 0.18 -0.05 0.00 -0.37 0.34 0.00 13 1 -0.10 0.13 -0.00 0.48 -0.12 0.00 0.04 0.02 -0.00 14 1 -0.27 0.33 -0.00 0.18 0.10 0.00 -0.02 0.06 0.00 15 8 -0.01 -0.02 0.00 0.01 0.03 0.00 0.01 -0.01 0.00 16 1 0.18 0.09 -0.02 0.06 -0.01 0.06 0.02 -0.00 0.01 17 1 0.18 0.09 0.02 0.06 -0.01 -0.06 0.02 -0.00 -0.01 40 41 42 A' A' A" Frequencies -- 2886.1777 3036.5136 3088.1149 Red. masses -- 1.0828 1.0531 1.1195 Frc consts -- 5.3142 5.7208 6.2903 IR Inten -- 114.5753 102.2754 27.2996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.06 0.00 0.00 -0.00 -0.10 2 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.01 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.24 0.97 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.14 0.35 0.60 -0.15 0.36 0.58 17 1 -0.00 0.00 -0.00 -0.14 0.35 -0.60 0.15 -0.36 0.58 43 44 45 A' A' A' Frequencies -- 3170.0590 3203.1819 3207.7516 Red. masses -- 1.0889 1.0934 1.0919 Frc consts -- 6.4472 6.6101 6.6198 IR Inten -- 4.0508 2.0747 4.1298 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 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -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 0.01 0.01 -0.00 -0.08 -0.03 0.00 0.01 0.00 0.00 6 6 -0.01 -0.08 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.08 -0.03 -0.00 9 1 -0.01 -0.01 0.00 0.09 0.04 0.00 0.93 0.35 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.14 0.97 0.00 0.02 0.19 0.00 -0.00 -0.01 -0.00 14 1 -0.18 -0.07 -0.00 0.91 0.35 -0.00 -0.09 -0.04 0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 413.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 150.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 625.733450 2407.317769 3021.313080 X -0.679982 0.733228 0.000000 Y 0.733228 0.679982 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13842 0.03598 0.02867 Rotational constants (GHZ): 2.88420 0.74969 0.59734 1 imaginary frequencies ignored. Zero-point vibrational energy 327295.6 (Joules/Mol) 78.22553 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.91 262.05 281.74 327.86 509.33 (Kelvin) 542.65 624.22 665.35 858.70 862.67 913.31 1059.80 1077.87 1147.43 1181.68 1196.23 1302.77 1348.17 1365.22 1380.83 1469.06 1523.38 1600.31 1633.83 1647.61 1729.82 1741.20 1839.25 1852.50 1988.40 2060.88 2061.32 2121.98 2186.01 2224.22 2347.00 2381.70 2518.52 4152.57 4368.87 4443.11 4561.01 4608.66 4615.24 Zero-point correction= 0.124660 (Hartree/Particle) Thermal correction to Energy= 0.138996 Thermal correction to Enthalpy= 0.140304 Thermal correction to Gibbs Free Energy= 0.074385 Sum of electronic and zero-point Energies= -534.143338 Sum of electronic and thermal Energies= -534.129002 Sum of electronic and thermal Enthalpies= -534.127694 Sum of electronic and thermal Free Energies= -534.193613 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.221 41.429 100.156 Electronic 0.000 0.000 0.000 Translational 1.231 2.981 42.546 Rotational 1.231 2.981 30.871 Vibrational 84.759 35.468 26.739 Vibration 1 0.829 1.967 4.079 Vibration 2 0.848 1.922 2.924 Vibration 3 0.852 1.912 2.785 Vibration 4 0.863 1.886 2.497 Vibration 5 0.922 1.753 1.692 Vibration 6 0.936 1.724 1.582 Vibration 7 0.971 1.648 1.345 Vibration 8 0.991 1.608 1.241 Vibration 9 1.097 1.403 0.856 Vibration 10 1.099 1.399 0.849 Vibration 11 1.131 1.343 0.771 Vibration 12 1.228 1.180 0.583 Vibration 13 1.241 1.160 0.564 Vibration 14 1.291 1.084 0.493 Vibration 15 1.317 1.047 0.462 Vibration 16 1.328 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.199450D-24 -24.700166 -56.874233 Total V=0 0.494438D+17 16.694112 38.439612 Vib (Bot) 0.982065D-39 -39.007860 -89.818917 Vib (Bot) 1 0.283540D+01 0.452614 1.042182 Vib (Bot) 2 0.154988D+01 0.190298 0.438178 Vib (Bot) 3 0.143785D+01 0.157714 0.363151 Vib (Bot) 4 0.122722D+01 0.088921 0.204748 Vib (Bot) 5 0.761681D+00 -0.118227 -0.272227 Vib (Bot) 6 0.708968D+00 -0.149373 -0.343944 Vib (Bot) 7 0.602609D+00 -0.219964 -0.506487 Vib (Bot) 8 0.558357D+00 -0.253088 -0.582757 Vib (Bot) 9 0.404129D+00 -0.393480 -0.906022 Vib (Bot) 10 0.401640D+00 -0.396163 -0.912198 Vib (Bot) 11 0.371699D+00 -0.429808 -0.989670 Vib (Bot) 12 0.300262D+00 -0.522499 -1.203099 Vib (Bot) 13 0.292721D+00 -0.533545 -1.228534 Vib (Bot) 14 0.265809D+00 -0.575430 -1.324978 Vib (Bot) 15 0.253673D+00 -0.595727 -1.371711 Vib (Bot) 16 0.248723D+00 -0.604284 -1.391416 Vib (V=0) 0.243454D+03 2.386417 5.494929 Vib (V=0) 1 0.337915D+01 0.528807 1.217623 Vib (V=0) 2 0.212854D+01 0.328081 0.755434 Vib (V=0) 3 0.202231D+01 0.305847 0.704239 Vib (V=0) 4 0.182516D+01 0.261302 0.601670 Vib (V=0) 5 0.141113D+01 0.149567 0.344391 Vib (V=0) 6 0.136755D+01 0.135942 0.313018 Vib (V=0) 7 0.128303D+01 0.108237 0.249225 Vib (V=0) 8 0.124951D+01 0.096739 0.222750 Vib (V=0) 9 0.114290D+01 0.058008 0.133569 Vib (V=0) 10 0.114134D+01 0.057414 0.132202 Vib (V=0) 11 0.112303D+01 0.050389 0.116026 Vib (V=0) 12 0.108323D+01 0.034721 0.079948 Vib (V=0) 13 0.107938D+01 0.033176 0.076391 Vib (V=0) 14 0.106626D+01 0.027865 0.064161 Vib (V=0) 15 0.106067D+01 0.025580 0.058900 Vib (V=0) 16 0.105845D+01 0.024669 0.056803 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163123D+09 8.212516 18.910018 Rotational 0.124502D+07 6.095178 14.034665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015468 0.000000000 0.000040294 2 8 -0.000006567 -0.000000000 -0.000043711 3 6 -0.000059766 0.000000000 0.000024132 4 6 0.000082028 -0.000000000 -0.000036918 5 6 -0.000037390 -0.000000000 -0.000075227 6 6 0.000005480 0.000000000 0.000096093 7 6 0.000093076 0.000000000 0.000054256 8 6 -0.000030503 -0.000000000 -0.000002866 9 1 -0.000011804 -0.000000000 -0.000013785 10 6 -0.000004008 -0.000000000 -0.000095543 11 8 -0.000021175 0.000000000 0.000031914 12 1 0.000002548 0.000000000 0.000007557 13 1 0.000003492 -0.000000000 -0.000023219 14 1 0.000011359 0.000000000 0.000013932 15 8 0.000003601 0.000000000 0.000013873 16 1 -0.000007452 0.000003775 0.000004610 17 1 -0.000007452 -0.000003775 0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096093 RMS 0.000033488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064901 RMS 0.000017151 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 --- -0.00033 0.00727 0.01525 0.01594 0.01702 Eigenvalues --- 0.01811 0.01912 0.02166 0.02425 0.02774 Eigenvalues --- 0.02965 0.07567 0.08034 0.09641 0.10024 Eigenvalues --- 0.10282 0.10795 0.11611 0.12124 0.13974 Eigenvalues --- 0.17071 0.18152 0.19022 0.19382 0.21463 Eigenvalues --- 0.22275 0.23376 0.26916 0.29129 0.29768 Eigenvalues --- 0.30290 0.30883 0.32616 0.34484 0.35394 Eigenvalues --- 0.35987 0.36340 0.37521 0.38369 0.40744 Eigenvalues --- 0.43223 0.44995 0.47540 0.51483 0.82110 Eigenvalue 1 is -3.34D-04 should be greater than 0.000000 Eigenvector: D3 D2 D1 D4 D6 1 0.37188 0.37188 0.37169 -0.36543 -0.36277 D5 D7 D21 D8 D22 1 -0.36277 -0.24026 0.22189 -0.19030 0.18206 Angle between quadratic step and forces= 28.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012249 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.25D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70398 -0.00005 0.00000 -0.00021 -0.00021 2.70377 R2 2.71781 0.00003 0.00000 0.00010 0.00010 2.71791 R3 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R4 2.06358 -0.00000 0.00000 0.00000 0.00000 2.06358 R5 2.59197 0.00000 0.00000 -0.00002 -0.00002 2.59194 R6 2.63501 0.00004 0.00000 0.00018 0.00018 2.63519 R7 2.58446 -0.00000 0.00000 -0.00005 -0.00005 2.58441 R8 2.60205 -0.00001 0.00000 -0.00007 -0.00007 2.60198 R9 2.57515 0.00000 0.00000 0.00000 0.00000 2.57515 R10 2.64309 0.00006 0.00000 0.00021 0.00021 2.64331 R11 2.04391 -0.00000 0.00000 -0.00002 -0.00002 2.04389 R12 2.63606 -0.00002 0.00000 -0.00009 -0.00009 2.63596 R13 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R14 2.66758 0.00006 0.00000 0.00020 0.00020 2.66778 R15 2.78221 -0.00006 0.00000 -0.00024 -0.00024 2.78198 R16 2.04411 -0.00000 0.00000 -0.00001 -0.00001 2.04410 R17 2.28995 0.00004 0.00000 0.00007 0.00007 2.29002 R18 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A1 1.87863 0.00000 0.00000 0.00000 0.00000 1.87863 A2 1.91321 -0.00001 0.00000 0.00002 0.00002 1.91323 A3 1.91321 -0.00001 0.00000 0.00002 0.00002 1.91323 A4 1.90515 0.00001 0.00000 0.00002 0.00002 1.90517 A5 1.90515 0.00001 0.00000 0.00002 0.00002 1.90517 A6 1.94717 -0.00000 0.00000 -0.00006 -0.00006 1.94711 A7 1.85902 0.00001 0.00000 0.00005 0.00005 1.85908 A8 1.91084 0.00001 0.00000 0.00002 0.00002 1.91086 A9 2.24180 -0.00000 0.00000 -0.00002 -0.00002 2.24179 A10 2.13054 -0.00001 0.00000 -0.00001 -0.00001 2.13053 A11 2.13353 0.00001 0.00000 -0.00002 -0.00002 2.13350 A12 1.91817 -0.00004 0.00000 -0.00012 -0.00012 1.91805 A13 2.23149 0.00003 0.00000 0.00015 0.00015 2.23163 A14 2.03177 -0.00000 0.00000 -0.00000 -0.00000 2.03177 A15 2.11925 0.00002 0.00000 0.00021 0.00021 2.11946 A16 2.13216 -0.00002 0.00000 -0.00020 -0.00020 2.13196 A17 2.12248 0.00000 0.00000 0.00006 0.00006 2.12254 A18 2.08350 -0.00003 0.00000 -0.00027 -0.00027 2.08323 A19 2.07721 0.00002 0.00000 0.00021 0.00021 2.07742 A20 2.11189 -0.00001 0.00000 -0.00009 -0.00009 2.11180 A21 2.07801 0.00001 0.00000 0.00011 0.00011 2.07812 A22 2.09328 -0.00000 0.00000 -0.00001 -0.00001 2.09327 A23 2.03616 0.00001 0.00000 0.00006 0.00006 2.03623 A24 2.14729 -0.00003 0.00000 -0.00017 -0.00017 2.14711 A25 2.09973 0.00001 0.00000 0.00011 0.00011 2.09984 A26 2.18257 -0.00001 0.00000 -0.00004 -0.00004 2.18253 A27 1.99836 0.00001 0.00000 0.00011 0.00011 1.99847 A28 2.10225 -0.00000 0.00000 -0.00007 -0.00007 2.10218 A29 1.85811 0.00002 0.00000 0.00005 0.00005 1.85816 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.07020 0.00001 0.00000 0.00003 0.00003 2.07023 D3 -2.07020 -0.00001 0.00000 -0.00003 -0.00003 -2.07023 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -2.07536 0.00000 0.00000 -0.00003 -0.00003 -2.07539 D6 2.07536 -0.00000 0.00000 0.00003 0.00003 2.07539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-5.317238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4309 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4382 -DE/DX = 0.0 ! ! R3 R(1,16) 1.092 -DE/DX = 0.0 ! ! R4 R(1,17) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3716 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3676 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3627 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0001 ! ! R11 R(5,14) 1.0816 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0841 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4116 -DE/DX = 0.0001 ! ! R15 R(7,10) 1.4723 -DE/DX = -0.0001 ! ! R16 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2118 -DE/DX = 0.0 ! ! R18 R(10,12) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.6375 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.6189 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.6189 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.157 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.157 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.5646 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.5142 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.4831 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.4459 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.071 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2421 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.9032 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.8547 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.4118 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.4242 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.164 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.6089 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.3758 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.0154 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0026 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0612 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9362 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.6636 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.0305 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3059 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.0519 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.4978 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.4503 -DE/DX = 0.0 ! ! A29 A(1,15,4) 106.462 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 118.6135 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -118.6135 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 0.0 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -118.9096 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 118.9096 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 0.0 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) 180.0 -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 0.168922D+01 0.429356D+01 0.143218D+02 x -0.981145D-01 -0.249382D+00 -0.831849D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.168636D+01 -0.428631D+01 -0.142976D+02 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 0.106189D+03 0.157356D+02 0.175082D+02 aniso 0.840956D+02 0.124617D+02 0.138655D+02 xx 0.119439D+03 0.176991D+02 0.196929D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.579330D+02 0.858478D+01 0.955186D+01 zx 0.221939D+02 0.328880D+01 0.365929D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.141194D+03 0.209228D+02 0.232798D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06108146 0.00000001 0.08398626 8 -0.24730736 0.00000001 -2.61357238 6 2.18109599 0.00000001 -3.51974414 6 3.87295971 0.00000000 -1.49962571 6 6.45152576 -0.00000000 -1.84846116 6 7.29926213 -0.00000000 -4.35191746 6 5.61601033 -0.00000000 -6.38058003 6 2.97899134 0.00000000 -5.97795316 1 1.69295080 0.00000001 -7.56682146 6 6.62462336 -0.00000000 -8.97353301 8 5.35429159 -0.00000000 -10.87882121 1 8.71877520 -0.00000001 -9.09217813 1 9.31243090 -0.00000001 -4.73115635 1 7.74136011 -0.00000001 -0.26293316 8 2.57953617 0.00000001 0.72713273 1 -0.94202501 1.70638518 0.83932193 1 -0.94202502 -1.70638515 0.83932193 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.168922D+01 0.429356D+01 0.143218D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.168922D+01 0.429356D+01 0.143218D+02 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 0.106189D+03 0.157356D+02 0.175082D+02 aniso 0.840956D+02 0.124617D+02 0.138655D+02 xx 0.116939D+03 0.173285D+02 0.192806D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.579330D+02 0.858478D+01 0.955186D+01 zx -0.207827D+02 -0.307968D+01 -0.342661D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.143695D+03 0.212934D+02 0.236920D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\01-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H6O3 piperonal 413 K\\0,1\C,-0.0348497595,-0.0000000062 ,-0.0424911757\O,-0.0503174022,0.0000000046,1.3883093132\C,1.260421035 ,0.0000000107,1.7923855091\C,2.0921146884,0.0000000041,0.6731882648\C, 3.4650512999,0.000000008,0.7782172767\C,3.9898432562,0.000000019,2.074 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It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 34 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 34 minutes 57.5 seconds. File lengths (MBytes): RWF= 170 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 18:32:03 2026.