Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385377/Gau-569544.inp" -scrdir="/scratch/webmo-1704971/385377/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 569546. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jun-2026 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C8H6O3 piperonal ---------------- 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 1.44638 B2 1.373 B3 1.39442 B4 1.37699 B5 1.39875 B6 1.39495 B7 1.36767 B8 1.08181 B9 1.47229 B10 1.21179 B11 1.11001 B12 1.08417 B13 1.08159 B14 1.36367 B15 1.12194 B16 1.11787 A1 105.92241 A2 109.48194 A3 122.24208 A4 116.41452 A5 121.60536 A6 122.0675 A7 123.01546 A8 119.05737 A9 125.05248 A10 114.49679 A11 119.37977 A12 121.42411 A13 109.87173 A14 110.18471 A15 109.67296 D1 9.9571 D2 177.66061 D3 0.71077 D4 -0.46518 D5 -0.52146 D6 179.51439 D7 -179.48857 D8 179.92946 D9 -0.142 D10 179.58575 D11 -179.51278 D12 -178.32416 D13 102.86693 D14 -133.75233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4464 estimate D2E/DX2 ! ! R2 R(1,15) 1.4508 estimate D2E/DX2 ! ! R3 R(1,16) 1.1219 estimate D2E/DX2 ! ! R4 R(1,17) 1.1179 estimate D2E/DX2 ! ! R5 R(2,3) 1.373 estimate D2E/DX2 ! ! R6 R(3,4) 1.3944 estimate D2E/DX2 ! ! R7 R(3,8) 1.3677 estimate D2E/DX2 ! ! R8 R(4,5) 1.377 estimate D2E/DX2 ! ! R9 R(4,15) 1.3637 estimate D2E/DX2 ! ! R10 R(5,6) 1.3988 estimate D2E/DX2 ! ! R11 R(5,14) 1.0816 estimate D2E/DX2 ! ! R12 R(6,7) 1.395 estimate D2E/DX2 ! ! R13 R(6,13) 1.0842 estimate D2E/DX2 ! ! R14 R(7,8) 1.4118 estimate D2E/DX2 ! ! R15 R(7,10) 1.4723 estimate D2E/DX2 ! ! R16 R(8,9) 1.0818 estimate D2E/DX2 ! ! R17 R(10,11) 1.2118 estimate D2E/DX2 ! ! R18 R(10,12) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,15) 106.1401 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.1847 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.673 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4627 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.5006 estimate D2E/DX2 ! ! A6 A(16,1,17) 111.7221 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.9224 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.4819 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.4211 estimate D2E/DX2 ! ! A10 A(4,3,8) 122.0675 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.2421 estimate D2E/DX2 ! ! A12 A(3,4,15) 109.8717 estimate D2E/DX2 ! ! A13 A(5,4,15) 127.8437 estimate D2E/DX2 ! ! A14 A(4,5,6) 116.4145 estimate D2E/DX2 ! ! A15 A(4,5,14) 121.4241 estimate D2E/DX2 ! ! A16 A(6,5,14) 122.161 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.6054 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.3798 estimate D2E/DX2 ! ! A19 A(7,6,13) 119.0148 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.0008 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.0574 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.94 estimate D2E/DX2 ! ! A23 A(3,8,7) 116.6663 estimate D2E/DX2 ! ! A24 A(3,8,9) 123.0155 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.3161 estimate D2E/DX2 ! ! A26 A(7,10,11) 125.0525 estimate D2E/DX2 ! ! A27 A(7,10,12) 114.4968 estimate D2E/DX2 ! ! A28 A(11,10,12) 120.4507 estimate D2E/DX2 ! ! A29 A(1,15,4) 106.0078 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -15.5543 estimate D2E/DX2 ! ! D2 D(16,1,2,3) 102.8669 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -133.7523 estimate D2E/DX2 ! ! D4 D(2,1,15,4) 15.4973 estimate D2E/DX2 ! ! D5 D(16,1,15,4) -103.4001 estimate D2E/DX2 ! ! D6 D(17,1,15,4) 133.8094 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 9.9571 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -172.0093 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 177.6606 estimate D2E/DX2 ! ! D10 D(2,3,4,15) -0.1421 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -0.5215 estimate D2E/DX2 ! ! D12 D(8,3,4,15) -178.3242 estimate D2E/DX2 ! ! D13 D(2,3,8,7) -177.7688 estimate D2E/DX2 ! ! D14 D(2,3,8,9) 1.7021 estimate D2E/DX2 ! ! D15 D(4,3,8,7) 0.0435 estimate D2E/DX2 ! ! D16 D(4,3,8,9) 179.5144 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.7108 estimate D2E/DX2 ! ! D18 D(3,4,5,14) -179.5128 estimate D2E/DX2 ! ! D19 D(15,4,5,6) 178.0937 estimate D2E/DX2 ! ! D20 D(15,4,5,14) -2.1299 estimate D2E/DX2 ! ! D21 D(3,4,15,1) -9.7112 estimate D2E/DX2 ! ! D22 D(5,4,15,1) 172.6423 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.4652 estimate D2E/DX2 ! ! D24 D(4,5,6,13) 179.5857 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.7602 estimate D2E/DX2 ! ! D26 D(14,5,6,13) -0.1889 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0213 estimate D2E/DX2 ! ! D28 D(5,6,7,10) -179.4886 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 179.9706 estimate D2E/DX2 ! ! D30 D(13,6,7,10) 0.4607 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.1955 estimate D2E/DX2 ! ! D32 D(6,7,8,9) -179.2906 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 179.7011 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.2151 estimate D2E/DX2 ! ! D35 D(6,7,10,11) 179.9295 estimate D2E/DX2 ! ! D36 D(6,7,10,12) -0.142 estimate D2E/DX2 ! ! D37 D(8,7,10,11) 0.4142 estimate D2E/DX2 ! ! D38 D(8,7,10,12) -179.6572 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 1.446384 3 6 0 1.320324 0.000000 1.823046 4 6 0 2.122742 0.227306 0.705516 5 6 0 3.493327 0.326774 0.793228 6 6 0 4.048141 0.172049 2.067885 7 6 0 3.251058 -0.060416 3.188828 8 6 0 1.846536 -0.148955 3.076617 9 1 0 1.238141 -0.318163 3.954989 10 6 0 3.893462 -0.203439 4.505837 11 8 0 3.308083 -0.405419 5.547460 12 1 0 4.999638 -0.112570 4.490663 13 1 0 5.123472 0.234593 2.191096 14 1 0 4.102461 0.511074 -0.081317 15 8 0 1.342546 0.373691 -0.403294 16 1 0 -0.234498 -1.026593 -0.387123 17 1 0 -0.727934 0.760347 -0.376333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446384 0.000000 3 C 2.250945 1.373001 0.000000 4 C 2.248434 2.259776 1.394423 0.000000 5 C 3.597128 3.568855 2.426777 1.376986 0.000000 6 C 4.548977 4.099184 2.744181 2.359293 1.398752 7 C 4.554300 3.689057 2.365743 2.742758 2.438751 8 C 3.591303 2.467700 1.367672 2.416606 2.855189 9 H 4.156460 2.815550 2.157119 3.411617 3.936819 10 C 5.958439 4.955874 3.722874 4.214669 3.771564 11 O 6.471638 5.284563 4.241086 5.024918 4.813849 12 H 6.721243 5.854630 4.546009 4.766486 4.016593 13 H 5.577266 5.182624 3.828110 3.348340 2.149396 14 H 4.134972 4.407409 3.409997 2.149167 1.081591 15 O 1.450765 2.315898 2.257594 1.363669 2.461651 16 H 1.121939 2.114386 2.890711 2.884909 4.137815 17 H 1.117874 2.104831 3.100123 3.095300 4.401693 6 7 8 9 10 6 C 0.000000 7 C 1.394953 0.000000 8 C 2.442877 1.411776 0.000000 9 H 3.420171 2.169164 1.081810 0.000000 10 C 2.471544 1.472295 2.497107 2.714281 0.000000 11 O 3.603970 2.384413 2.882180 2.613090 1.211794 12 H 2.618437 2.180603 3.455851 3.805007 1.110006 13 H 1.084173 2.142063 3.416075 4.302634 2.657597 14 H 2.176455 3.427147 3.936672 5.018340 4.647170 15 O 3.669827 4.090746 3.554848 4.414091 5.562357 16 H 5.079842 5.086258 4.135026 4.639447 6.454354 17 H 5.397331 5.405220 4.401998 4.877396 6.791301 11 12 13 14 15 11 O 0.000000 12 H 2.015922 0.000000 13 H 3.869165 2.328920 0.000000 14 H 5.757962 4.700730 2.506545 0.000000 15 O 6.315206 6.128751 4.587550 2.782027 0.000000 16 H 6.939381 7.212795 6.078293 4.611632 2.109058 17 H 7.262215 7.566685 6.411479 4.845811 2.106446 16 17 16 H 0.000000 17 H 1.853848 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921224 -0.685796 0.122042 2 8 0 1.731049 -1.480511 -0.087566 3 6 0 0.676588 -0.603408 -0.024841 4 6 0 1.159636 0.704642 -0.015593 5 6 0 0.321579 1.797176 -0.004548 6 6 0 -1.051000 1.528393 0.012498 7 6 0 -1.540226 0.222049 0.008314 8 6 0 -0.662107 -0.883196 -0.012966 9 1 0 -1.053691 -1.891543 -0.027569 10 6 0 -2.996225 0.003723 0.015473 11 8 0 -3.537421 -1.080498 0.011552 12 1 0 -3.601126 0.934362 0.026410 13 1 0 -1.754367 2.353285 0.028552 14 1 0 0.710656 2.806362 -0.005306 15 8 0 2.522251 0.695958 -0.068480 16 1 0 3.299970 -0.824574 1.168961 17 1 0 3.694722 -0.958969 -0.637378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8752955 0.7490294 0.5972922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 572.8837678896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 2.03D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.90D-07 NBFU= 332 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) = -534.266634676 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0040 ********************************************************************** 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 -- -19.19495 -19.18937 -19.11923 -10.31882 -10.26154 Alpha occ. eigenvalues -- -10.25980 -10.25503 -10.20209 -10.20070 -10.19769 Alpha occ. eigenvalues -- -10.19645 -1.14926 -1.05957 -1.04887 -0.88842 Alpha occ. eigenvalues -- -0.79370 -0.78078 -0.71134 -0.66106 -0.64854 Alpha occ. eigenvalues -- -0.59944 -0.54993 -0.54555 -0.53713 -0.50917 Alpha occ. eigenvalues -- -0.46850 -0.46423 -0.45777 -0.42729 -0.42651 Alpha occ. eigenvalues -- -0.41545 -0.41166 -0.39931 -0.38797 -0.37569 Alpha occ. eigenvalues -- -0.33687 -0.27318 -0.26471 -0.23877 Alpha virt. eigenvalues -- -0.07180 -0.02889 -0.00256 0.00573 0.01592 Alpha virt. eigenvalues -- 0.02016 0.02304 0.03187 0.03233 0.04450 Alpha virt. eigenvalues -- 0.05753 0.06092 0.06313 0.07887 0.08185 Alpha virt. eigenvalues -- 0.09771 0.10021 0.10847 0.11169 0.11667 Alpha virt. eigenvalues -- 0.12135 0.13468 0.13594 0.13955 0.14668 Alpha virt. eigenvalues -- 0.14981 0.15566 0.15715 0.16986 0.17884 Alpha virt. eigenvalues -- 0.17917 0.18448 0.19006 0.19626 0.20022 Alpha virt. eigenvalues -- 0.20749 0.21150 0.21911 0.22639 0.23362 Alpha virt. eigenvalues -- 0.23939 0.24157 0.25979 0.26324 0.27098 Alpha virt. eigenvalues -- 0.27447 0.27730 0.28117 0.28591 0.29769 Alpha virt. eigenvalues -- 0.30622 0.31172 0.31240 0.32415 0.33434 Alpha virt. eigenvalues -- 0.34208 0.34438 0.35527 0.38183 0.39804 Alpha virt. eigenvalues -- 0.41037 0.43149 0.43344 0.44731 0.45851 Alpha virt. eigenvalues -- 0.47751 0.48209 0.48930 0.49830 0.51289 Alpha virt. eigenvalues -- 0.52633 0.53853 0.53953 0.56572 0.57670 Alpha virt. eigenvalues -- 0.58057 0.58817 0.59594 0.61235 0.61892 Alpha virt. eigenvalues -- 0.61934 0.62128 0.64818 0.65837 0.66829 Alpha virt. eigenvalues -- 0.67402 0.68138 0.69029 0.69746 0.71514 Alpha virt. eigenvalues -- 0.73630 0.74773 0.75458 0.76628 0.77040 Alpha virt. eigenvalues -- 0.78336 0.78823 0.79787 0.81393 0.82765 Alpha virt. eigenvalues -- 0.83768 0.86086 0.87028 0.87441 0.89650 Alpha virt. eigenvalues -- 0.90924 0.92365 0.93849 0.95193 0.97137 Alpha virt. eigenvalues -- 0.98281 1.00587 1.03523 1.04863 1.05546 Alpha virt. eigenvalues -- 1.07750 1.09088 1.09494 1.11121 1.13683 Alpha virt. eigenvalues -- 1.13980 1.15181 1.16838 1.18130 1.18583 Alpha virt. eigenvalues -- 1.19514 1.20605 1.21630 1.22720 1.25009 Alpha virt. eigenvalues -- 1.26189 1.29681 1.31053 1.31272 1.33453 Alpha virt. eigenvalues -- 1.34260 1.35742 1.38716 1.42058 1.43865 Alpha virt. eigenvalues -- 1.45619 1.46601 1.48614 1.52848 1.55485 Alpha virt. eigenvalues -- 1.56111 1.57094 1.60778 1.61773 1.63486 Alpha virt. eigenvalues -- 1.69672 1.70488 1.71609 1.73068 1.73424 Alpha virt. eigenvalues -- 1.75624 1.79350 1.79933 1.81663 1.84835 Alpha virt. eigenvalues -- 1.87952 1.94173 1.95565 1.96664 2.00041 Alpha virt. eigenvalues -- 2.01392 2.06937 2.07770 2.13213 2.15633 Alpha virt. eigenvalues -- 2.17031 2.17597 2.19310 2.21592 2.33098 Alpha virt. eigenvalues -- 2.34911 2.39343 2.39664 2.43897 2.47785 Alpha virt. eigenvalues -- 2.50766 2.54872 2.57734 2.59024 2.61549 Alpha virt. eigenvalues -- 2.62338 2.66598 2.69208 2.71042 2.72242 Alpha virt. eigenvalues -- 2.73058 2.74214 2.84165 2.84692 2.87146 Alpha virt. eigenvalues -- 2.89149 2.90745 2.91657 2.93838 3.04377 Alpha virt. eigenvalues -- 3.06337 3.09402 3.10459 3.13139 3.14487 Alpha virt. eigenvalues -- 3.17528 3.21738 3.23225 3.24532 3.28948 Alpha virt. eigenvalues -- 3.29982 3.30696 3.32384 3.32871 3.33467 Alpha virt. eigenvalues -- 3.35534 3.36287 3.38264 3.39464 3.40314 Alpha virt. eigenvalues -- 3.43068 3.46409 3.47049 3.48238 3.54431 Alpha virt. eigenvalues -- 3.56156 3.56525 3.57441 3.58006 3.58961 Alpha virt. eigenvalues -- 3.61632 3.64635 3.65033 3.66621 3.67639 Alpha virt. eigenvalues -- 3.70400 3.76099 3.77150 3.78263 3.82842 Alpha virt. eigenvalues -- 3.86240 3.91338 3.91985 3.96717 3.99983 Alpha virt. eigenvalues -- 4.01897 4.03581 4.04947 4.09091 4.10483 Alpha virt. eigenvalues -- 4.16274 4.18239 4.41533 4.48419 4.65246 Alpha virt. eigenvalues -- 4.75918 4.86156 5.00119 5.03917 5.04897 Alpha virt. eigenvalues -- 5.23828 5.26853 5.37901 5.52672 5.68492 Alpha virt. eigenvalues -- 5.91577 6.04751 6.79475 6.86689 6.93411 Alpha virt. eigenvalues -- 6.95178 6.98332 7.01456 7.04337 7.07992 Alpha virt. eigenvalues -- 7.09955 7.21988 7.24930 7.29349 7.32427 Alpha virt. eigenvalues -- 7.42330 7.51074 23.68287 23.90202 23.96800 Alpha virt. eigenvalues -- 24.05140 24.08298 24.12925 24.16303 24.22311 Alpha virt. eigenvalues -- 49.99467 50.00164 50.03865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839769 0.224764 0.057805 -0.076007 -0.319185 0.137735 2 O 0.224764 8.401130 0.192225 0.079192 -0.014183 0.006565 3 C 0.057805 0.192225 8.025719 0.055915 -2.739552 0.745294 4 C -0.076007 0.079192 0.055915 9.347225 -2.508334 1.372502 5 C -0.319185 -0.014183 -2.739552 -2.508334 11.267342 -1.960537 6 C 0.137735 0.006565 0.745294 1.372502 -1.960537 8.907613 7 C -0.062536 -0.047816 -0.756406 -1.878975 1.543908 -1.329720 8 C -0.062460 -0.264124 0.089275 -1.168583 0.995115 -1.422972 9 H 0.003657 -0.002966 -0.027448 -0.015013 -0.019945 0.045479 10 C -0.014833 0.000772 -0.165587 -0.212143 0.397142 -0.618143 11 O 0.000087 0.000383 -0.005297 0.007645 -0.002816 0.045811 12 H 0.000193 0.000030 0.000072 0.021302 0.033771 0.191986 13 H 0.000330 0.000218 -0.001483 0.025979 -0.027275 0.423108 14 H 0.000636 0.000064 -0.014344 -0.025072 0.417496 -0.041658 15 O 0.276527 -0.020413 0.280621 0.392718 -0.762416 0.052952 16 H 0.386829 -0.057141 -0.027960 0.017045 0.052720 -0.009357 17 H 0.444289 -0.044139 0.029792 -0.013648 -0.034621 0.006450 7 8 9 10 11 12 1 C -0.062536 -0.062460 0.003657 -0.014833 0.000087 0.000193 2 O -0.047816 -0.264124 -0.002966 0.000772 0.000383 0.000030 3 C -0.756406 0.089275 -0.027448 -0.165587 -0.005297 0.000072 4 C -1.878975 -1.168583 -0.015013 -0.212143 0.007645 0.021302 5 C 1.543908 0.995115 -0.019945 0.397142 -0.002816 0.033771 6 C -1.329720 -1.422972 0.045479 -0.618143 0.045811 0.191986 7 C 7.391038 1.229751 0.009394 -0.216738 -0.072927 -0.247061 8 C 1.229751 6.359060 0.378307 0.264324 -0.082694 -0.071381 9 H 0.009394 0.378307 0.515998 -0.025679 0.004380 0.000277 10 C -0.216738 0.264324 -0.025679 5.613424 0.430513 0.397212 11 O -0.072927 -0.082694 0.004380 0.430513 8.156088 -0.068003 12 H -0.247061 -0.071381 0.000277 0.397212 -0.068003 0.654226 13 H -0.082991 -0.001950 -0.000322 -0.006421 0.000401 0.008860 14 H 0.007079 -0.004035 0.000089 0.004279 -0.000004 0.000065 15 O -0.055813 -0.025290 0.000271 -0.008056 -0.000072 -0.000020 16 H 0.010261 0.010382 0.000014 0.001318 0.000003 0.000000 17 H -0.006893 -0.003603 -0.000014 -0.000856 0.000000 0.000000 13 14 15 16 17 1 C 0.000330 0.000636 0.276527 0.386829 0.444289 2 O 0.000218 0.000064 -0.020413 -0.057141 -0.044139 3 C -0.001483 -0.014344 0.280621 -0.027960 0.029792 4 C 0.025979 -0.025072 0.392718 0.017045 -0.013648 5 C -0.027275 0.417496 -0.762416 0.052720 -0.034621 6 C 0.423108 -0.041658 0.052952 -0.009357 0.006450 7 C -0.082991 0.007079 -0.055813 0.010261 -0.006893 8 C -0.001950 -0.004035 -0.025290 0.010382 -0.003603 9 H -0.000322 0.000089 0.000271 0.000014 -0.000014 10 C -0.006421 0.004279 -0.008056 0.001318 -0.000856 11 O 0.000401 -0.000004 -0.000072 0.000003 0.000000 12 H 0.008860 0.000065 -0.000020 0.000000 0.000000 13 H 0.572230 -0.005088 -0.000451 -0.000000 -0.000001 14 H -0.005088 0.558314 -0.000867 -0.000012 0.000006 15 O -0.000451 -0.000867 8.425443 -0.062242 -0.038581 16 H -0.000000 -0.000012 -0.062242 0.602207 -0.058493 17 H -0.000001 0.000006 -0.038581 -0.058493 0.579330 Mulliken charges: 1 1 C 0.162400 2 O -0.454564 3 C 0.261358 4 C 0.578251 5 C -0.318630 6 C -0.553109 7 C 0.566444 8 C -0.219123 9 H 0.133523 10 C 0.159472 11 O -0.413498 12 H 0.078471 13 H 0.094857 14 H 0.103051 15 O -0.454311 16 H 0.134426 17 H 0.140981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.437807 2 O -0.454564 3 C 0.261358 4 C 0.578251 5 C -0.215579 6 C -0.458252 7 C 0.566444 8 C -0.085600 10 C 0.237944 11 O -0.413498 15 O -0.454311 Electronic spatial extent (au): = 1770.1084 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6860 Y= 2.1380 Z= 0.3445 Tot= 4.2751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0445 YY= -62.2170 ZZ= -63.7170 XY= -10.8775 XZ= 0.9562 YZ= -0.1723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0516 YY= 1.7758 ZZ= 0.2758 XY= -10.8775 XZ= 0.9562 YZ= -0.1723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.6796 YYY= 9.0200 ZZZ= 0.0124 XYY= 3.7150 XXY= 14.1166 XXZ= 1.6734 XZZ= 6.0365 YZZ= -5.6567 YYZ= 0.0552 XYZ= -0.5846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1772.7369 YYYY= -485.4689 ZZZZ= -75.2263 XXXY= -168.3689 XXXZ= 0.7318 YYYX= 7.5548 YYYZ= -0.0307 ZZZX= 0.9400 ZZZY= -0.4334 XXYY= -394.9883 XXZZ= -284.4083 YYZZ= -104.8405 XXYZ= 1.0733 YYXZ= 0.1025 ZZXY= 0.7760 N-N= 5.728837678896D+02 E-N=-2.394428510352D+03 KE= 5.321429588422D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003388293 0.001868430 -0.000815320 2 8 -0.002615843 -0.001798452 -0.009653588 3 6 -0.001110566 -0.000424107 -0.000776124 4 6 -0.000947228 0.001359142 -0.000255514 5 6 0.000189653 -0.000745781 -0.000025929 6 6 0.000000204 0.000284997 -0.000248422 7 6 -0.000453326 0.000220422 0.000088185 8 6 0.000268599 0.000269093 0.000305972 9 1 0.000050234 -0.000024000 -0.000053106 10 6 0.000049876 -0.000570642 0.000105166 11 8 0.000053775 0.000131986 -0.000106090 12 1 -0.000038027 0.000100926 0.000033350 13 1 -0.000060110 0.000007945 -0.000031621 14 1 0.000026710 0.000085164 0.000027837 15 8 -0.008011582 -0.003340103 -0.001170592 16 1 0.003891383 0.014549255 0.006232769 17 1 0.012094540 -0.011974274 0.006343026 ------------------------------------------------------------------- Cartesian Forces: Max 0.014549255 RMS 0.003954762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018155885 RMS 0.003153680 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 --- 0.01132 0.01132 0.01333 0.01781 0.02046 Eigenvalues --- 0.02112 0.02131 0.02206 0.02238 0.02249 Eigenvalues --- 0.02291 0.02359 0.07636 0.09983 0.11456 Eigenvalues --- 0.11709 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22448 0.23490 0.23702 0.24539 Eigenvalues --- 0.24835 0.24999 0.31368 0.31780 0.32599 Eigenvalues --- 0.35467 0.35495 0.35578 0.35776 0.35803 Eigenvalues --- 0.37336 0.41029 0.42067 0.44968 0.45976 Eigenvalues --- 0.47771 0.48558 0.50466 0.51170 0.99114 RFO step: Lambda=-2.67634997D-03 EMin= 1.13243693D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01327463 RMS(Int)= 0.00007138 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00003540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73327 -0.01021 0.00000 -0.02760 -0.02756 2.70571 R2 2.74155 -0.00854 0.00000 -0.02348 -0.02344 2.71811 R3 2.12016 -0.01628 0.00000 -0.05145 -0.05145 2.06871 R4 2.11248 -0.01816 0.00000 -0.05665 -0.05665 2.05582 R5 2.59460 -0.00119 0.00000 -0.00201 -0.00203 2.59257 R6 2.63508 -0.00007 0.00000 0.00145 0.00139 2.63647 R7 2.58452 0.00010 0.00000 0.00030 0.00029 2.58482 R8 2.60213 -0.00004 0.00000 0.00004 0.00003 2.60216 R9 2.57696 -0.00087 0.00000 -0.00116 -0.00118 2.57578 R10 2.64326 -0.00011 0.00000 -0.00036 -0.00035 2.64291 R11 2.04391 0.00001 0.00000 0.00002 0.00002 2.04393 R12 2.63608 0.00034 0.00000 0.00049 0.00050 2.63658 R13 2.04879 -0.00006 0.00000 -0.00018 -0.00018 2.04861 R14 2.66787 -0.00024 0.00000 -0.00067 -0.00066 2.66721 R15 2.78223 0.00009 0.00000 0.00025 0.00025 2.78249 R16 2.04433 -0.00007 0.00000 -0.00019 -0.00019 2.04414 R17 2.28996 -0.00014 0.00000 -0.00014 -0.00014 2.28982 R18 2.09761 -0.00003 0.00000 -0.00009 -0.00009 2.09752 A1 1.85249 0.00638 0.00000 0.02541 0.02547 1.87796 A2 1.92309 -0.00212 0.00000 -0.01213 -0.01214 1.91094 A3 1.91415 -0.00151 0.00000 -0.00279 -0.00282 1.91133 A4 1.91048 -0.00162 0.00000 -0.00807 -0.00806 1.90242 A5 1.91115 -0.00164 0.00000 -0.00346 -0.00349 1.90765 A6 1.94992 0.00077 0.00000 0.00215 0.00210 1.95202 A7 1.84869 -0.00205 0.00000 -0.00906 -0.00909 1.83960 A8 1.91082 -0.00075 0.00000 -0.00006 -0.00015 1.91067 A9 2.24137 0.00063 0.00000 0.00011 0.00018 2.24155 A10 2.13048 0.00013 0.00000 -0.00003 -0.00001 2.13047 A11 2.13353 0.00013 0.00000 -0.00007 -0.00008 2.13345 A12 1.91762 -0.00078 0.00000 0.00029 0.00017 1.91779 A13 2.23129 0.00067 0.00000 0.00029 0.00033 2.23162 A14 2.03182 -0.00022 0.00000 -0.00027 -0.00028 2.03153 A15 2.11925 0.00015 0.00000 0.00037 0.00037 2.11962 A16 2.13211 0.00007 0.00000 -0.00009 -0.00008 2.13203 A17 2.12241 0.00011 0.00000 0.00045 0.00044 2.12286 A18 2.08357 -0.00008 0.00000 -0.00039 -0.00039 2.08318 A19 2.07720 -0.00003 0.00000 -0.00006 -0.00006 2.07714 A20 2.11186 0.00005 0.00000 0.00017 0.00016 2.11202 A21 2.07794 -0.00000 0.00000 0.00003 0.00003 2.07797 A22 2.09335 -0.00005 0.00000 -0.00015 -0.00016 2.09319 A23 2.03621 -0.00019 0.00000 -0.00017 -0.00019 2.03603 A24 2.14702 0.00011 0.00000 0.00018 0.00018 2.14721 A25 2.09991 0.00008 0.00000 0.00002 0.00003 2.09994 A26 2.18258 -0.00002 0.00000 -0.00009 -0.00012 2.18246 A27 1.99835 0.00003 0.00000 0.00016 0.00013 1.99848 A28 2.10226 -0.00001 0.00000 -0.00006 -0.00009 2.10217 A29 1.85019 -0.00258 0.00000 -0.01017 -0.01021 1.83997 D1 -0.27147 0.00007 0.00000 0.01577 0.01589 -0.25558 D2 1.79537 0.00069 0.00000 0.01438 0.01434 1.80971 D3 -2.33442 -0.00078 0.00000 0.00706 0.00707 -2.32735 D4 0.27048 -0.00020 0.00000 -0.01921 -0.01931 0.25117 D5 -1.80467 -0.00044 0.00000 -0.01493 -0.01493 -1.81960 D6 2.33542 0.00072 0.00000 -0.01012 -0.01012 2.32529 D7 0.17378 -0.00070 0.00000 -0.00943 -0.00937 0.16441 D8 -3.00213 -0.00054 0.00000 -0.00882 -0.00879 -3.01092 D9 3.10076 0.00035 0.00000 0.00749 0.00746 3.10822 D10 -0.00248 -0.00013 0.00000 -0.00553 -0.00554 -0.00802 D11 -0.00910 0.00019 0.00000 0.00692 0.00692 -0.00219 D12 -3.11234 -0.00029 0.00000 -0.00609 -0.00608 -3.11843 D13 -3.10265 -0.00022 0.00000 -0.00378 -0.00375 -3.10640 D14 0.02971 -0.00010 0.00000 0.00062 0.00064 0.03035 D15 0.00076 -0.00005 0.00000 -0.00310 -0.00310 -0.00235 D16 3.13312 0.00007 0.00000 0.00129 0.00128 3.13440 D17 0.01241 -0.00026 0.00000 -0.00810 -0.00808 0.00432 D18 -3.13309 -0.00016 0.00000 -0.00472 -0.00471 -3.13780 D19 3.10832 0.00028 0.00000 0.00740 0.00739 3.11571 D20 -0.03717 0.00037 0.00000 0.01078 0.01077 -0.02640 D21 -0.16949 0.00103 0.00000 0.01826 0.01816 -0.15133 D22 3.01318 0.00054 0.00000 0.00433 0.00424 3.01742 D23 -0.00812 0.00020 0.00000 0.00611 0.00610 -0.00202 D24 3.13436 0.00005 0.00000 0.00117 0.00116 3.13552 D25 3.13741 0.00010 0.00000 0.00270 0.00270 3.14010 D26 -0.00330 -0.00004 0.00000 -0.00224 -0.00224 -0.00554 D27 0.00037 -0.00008 0.00000 -0.00282 -0.00282 -0.00245 D28 -3.13267 -0.00022 0.00000 -0.00868 -0.00868 -3.14134 D29 3.14108 0.00007 0.00000 0.00211 0.00210 -3.14000 D30 0.00804 -0.00007 0.00000 -0.00376 -0.00376 0.00429 D31 0.00341 -0.00000 0.00000 0.00115 0.00116 0.00457 D32 -3.12921 -0.00012 0.00000 -0.00311 -0.00310 -3.13231 D33 3.13638 0.00014 0.00000 0.00707 0.00707 -3.13974 D34 0.00375 0.00003 0.00000 0.00280 0.00281 0.00656 D35 3.14036 -0.00003 0.00000 -0.00449 -0.00450 3.13586 D36 -0.00248 0.00017 0.00000 0.01025 0.01025 0.00777 D37 0.00723 -0.00017 0.00000 -0.01029 -0.01029 -0.00306 D38 -3.13561 0.00003 0.00000 0.00445 0.00445 -3.13116 Item Value Threshold Converged? Maximum Force 0.018156 0.000450 NO RMS Force 0.003154 0.000300 NO Maximum Displacement 0.063703 0.001800 NO RMS Displacement 0.013276 0.001200 NO Predicted change in Energy=-1.352931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011425 0.003279 0.009998 2 8 0 -0.002827 -0.008806 1.441676 3 6 0 1.316105 -0.002328 1.819250 4 6 0 2.118712 0.228193 0.701595 5 6 0 3.489468 0.325654 0.789143 6 6 0 4.043329 0.175535 2.064560 7 6 0 3.246200 -0.057803 3.185616 8 6 0 1.842178 -0.148605 3.073362 9 1 0 1.234234 -0.321286 3.951249 10 6 0 3.889149 -0.206766 4.501849 11 8 0 3.303460 -0.405591 5.543819 12 1 0 4.994718 -0.109154 4.487851 13 1 0 5.118583 0.237835 2.187749 14 1 0 4.099179 0.508109 -0.085400 15 8 0 1.339620 0.363122 -0.408678 16 1 0 -0.221809 -0.998021 -0.366029 17 1 0 -0.694224 0.746911 -0.354126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431800 0.000000 3 C 2.230608 1.371928 0.000000 4 C 2.229248 2.259384 1.395160 0.000000 5 C 3.578795 3.568444 2.427386 1.377003 0.000000 6 C 4.528481 4.097968 2.744004 2.358940 1.398565 7 C 4.533436 3.687804 2.365438 2.742878 2.439119 8 C 3.571963 2.466979 1.367825 2.417381 2.855897 9 H 4.139331 2.815301 2.157280 3.412401 3.937452 10 C 5.937810 4.954930 3.722726 4.214923 3.771924 11 O 6.451964 5.283612 4.240827 5.025181 4.814173 12 H 6.700523 5.853606 4.545881 4.766650 4.016874 13 H 5.557038 5.181341 3.827833 3.347831 2.148913 14 H 4.119913 4.407450 3.410827 2.149410 1.081602 15 O 1.438360 2.316097 2.257825 1.363046 2.461306 16 H 1.094713 2.072268 2.851671 2.849818 4.106107 17 H 1.087895 2.067376 3.053906 3.048970 4.357499 6 7 8 9 10 6 C 0.000000 7 C 1.395216 0.000000 8 C 2.442911 1.411426 0.000000 9 H 3.420152 2.168784 1.081711 0.000000 10 C 2.471904 1.472428 2.496808 2.713826 0.000000 11 O 3.604214 2.384399 2.881761 2.612486 1.211719 12 H 2.618880 2.180773 3.455553 3.804495 1.109958 13 H 1.084080 2.142186 3.415916 4.302408 2.657864 14 H 2.176247 3.427444 3.937398 5.018998 4.647367 15 O 3.669078 4.090375 3.555142 4.414576 5.562208 16 H 5.047415 5.052254 4.100117 4.606183 6.420460 17 H 5.349852 5.357637 4.356943 4.836966 6.745169 11 12 13 14 15 11 O 0.000000 12 H 2.015762 0.000000 13 H 3.869351 2.329424 0.000000 14 H 5.758136 4.700812 2.505881 0.000000 15 O 6.315046 6.128522 4.586686 2.782210 0.000000 16 H 6.906866 7.180696 6.047224 4.584552 2.071857 17 H 7.217721 7.519418 6.364669 4.806865 2.070457 16 17 16 H 0.000000 17 H 1.807790 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902939 -0.684836 0.114572 2 8 0 1.730796 -1.483250 -0.082067 3 6 0 0.678108 -0.605325 -0.024785 4 6 0 1.163245 0.702754 -0.018126 5 6 0 0.326651 1.796391 -0.003862 6 6 0 -1.046067 1.529067 0.009107 7 6 0 -1.537284 0.223189 0.005223 8 6 0 -0.661157 -0.883209 -0.015011 9 1 0 -1.054282 -1.890889 -0.026489 10 6 0 -2.993671 0.006883 0.019136 11 8 0 -3.536303 -1.076519 0.011661 12 1 0 -3.597395 0.938278 0.024162 13 1 0 -1.748205 2.354861 0.026348 14 1 0 0.716709 2.805210 -0.002341 15 8 0 2.525599 0.692093 -0.060242 16 1 0 3.274032 -0.825938 1.134756 17 1 0 3.651827 -0.949601 -0.628786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8796169 0.7513540 0.5987558 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.9427532285 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 2.01D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.70D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 0.000047 0.000649 Ang= -0.07 deg. 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) = -534.267949819 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001383845 -0.000324242 -0.000253157 2 8 0.000843445 0.000091563 -0.002438374 3 6 0.000663271 0.000126907 0.001459584 4 6 0.001479727 0.000292487 0.000331940 5 6 -0.000043685 -0.000097836 0.000265551 6 6 0.000075871 -0.000165481 0.000008570 7 6 0.000019088 -0.000333873 -0.000027819 8 6 0.000300736 0.000086936 -0.000111750 9 1 -0.000017649 -0.000008471 -0.000012235 10 6 -0.000045034 0.001410340 0.000228448 11 8 0.000023817 -0.000526416 -0.000099146 12 1 0.000038494 -0.000484074 -0.000069248 13 1 0.000003688 0.000015959 0.000025750 14 1 -0.000011119 0.000071206 0.000012838 15 8 -0.001602449 -0.000518001 0.001120849 16 1 -0.000099213 0.000008558 -0.000227853 17 1 -0.000245144 0.000354439 -0.000213947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438374 RMS 0.000642052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001861135 RMS 0.000469095 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-03 DEPred=-1.35D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1312D-01 Trust test= 9.72D-01 RLast= 1.04D-01 DXMaxT set to 3.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.01142 0.01311 0.01781 0.02047 Eigenvalues --- 0.02111 0.02131 0.02206 0.02238 0.02248 Eigenvalues --- 0.02291 0.02358 0.07491 0.09928 0.11635 Eigenvalues --- 0.11883 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22451 0.23516 0.24298 0.24560 Eigenvalues --- 0.24859 0.25000 0.31405 0.32599 0.32778 Eigenvalues --- 0.34794 0.35467 0.35495 0.35776 0.35803 Eigenvalues --- 0.37366 0.40923 0.42050 0.44958 0.45972 Eigenvalues --- 0.47828 0.48560 0.50468 0.51679 0.99113 RFO step: Lambda=-1.38881458D-04 EMin= 1.13243294D-02 Quartic linear search produced a step of -0.03581. Iteration 1 RMS(Cart)= 0.00876869 RMS(Int)= 0.00027584 Iteration 2 RMS(Cart)= 0.00023283 RMS(Int)= 0.00017246 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70571 -0.00079 0.00099 -0.00439 -0.00340 2.70230 R2 2.71811 -0.00036 0.00084 -0.00294 -0.00210 2.71600 R3 2.06871 0.00009 0.00184 -0.00436 -0.00251 2.06619 R4 2.05582 0.00047 0.00203 -0.00367 -0.00165 2.05418 R5 2.59257 0.00118 0.00007 0.00204 0.00212 2.59469 R6 2.63647 -0.00038 -0.00005 -0.00073 -0.00077 2.63570 R7 2.58482 0.00004 -0.00001 0.00010 0.00009 2.58491 R8 2.60216 0.00003 -0.00000 0.00008 0.00007 2.60223 R9 2.57578 0.00124 0.00004 0.00219 0.00223 2.57801 R10 2.64291 0.00006 0.00001 0.00010 0.00011 2.64301 R11 2.04393 -0.00000 -0.00000 -0.00001 -0.00001 2.04392 R12 2.63658 -0.00002 -0.00002 -0.00000 -0.00002 2.63656 R13 2.04861 0.00001 0.00001 0.00000 0.00001 2.04862 R14 2.66721 0.00004 0.00002 0.00003 0.00005 2.66726 R15 2.78249 0.00002 -0.00001 0.00008 0.00007 2.78256 R16 2.04414 0.00000 0.00001 -0.00001 -0.00001 2.04413 R17 2.28982 -0.00001 0.00001 -0.00002 -0.00002 2.28980 R18 2.09752 -0.00000 0.00000 -0.00002 -0.00001 2.09750 A1 1.87796 -0.00179 -0.00091 -0.00491 -0.00583 1.87213 A2 1.91094 0.00055 0.00043 0.00183 0.00227 1.91321 A3 1.91133 0.00054 0.00010 0.00152 0.00162 1.91295 A4 1.90242 0.00034 0.00029 0.00037 0.00067 1.90309 A5 1.90765 0.00040 0.00013 0.00031 0.00044 1.90809 A6 1.95202 -0.00011 -0.00008 0.00063 0.00056 1.95258 A7 1.83960 0.00186 0.00033 0.00717 0.00748 1.84708 A8 1.91067 -0.00089 0.00001 -0.00310 -0.00309 1.90758 A9 2.24155 0.00086 -0.00001 0.00311 0.00310 2.24465 A10 2.13047 0.00003 0.00000 0.00003 0.00003 2.13051 A11 2.13345 0.00003 0.00000 -0.00001 -0.00001 2.13344 A12 1.91779 -0.00084 -0.00001 -0.00285 -0.00285 1.91494 A13 2.23162 0.00081 -0.00001 0.00292 0.00290 2.23453 A14 2.03153 0.00002 0.00001 0.00014 0.00015 2.03169 A15 2.11962 -0.00001 -0.00001 -0.00007 -0.00009 2.11954 A16 2.13203 -0.00001 0.00000 -0.00007 -0.00007 2.13196 A17 2.12286 -0.00006 -0.00002 -0.00016 -0.00017 2.12268 A18 2.08318 0.00005 0.00001 0.00020 0.00022 2.08340 A19 2.07714 0.00001 0.00000 -0.00004 -0.00004 2.07710 A20 2.11202 -0.00005 -0.00001 -0.00013 -0.00013 2.11189 A21 2.07797 -0.00001 -0.00000 -0.00004 -0.00004 2.07793 A22 2.09319 0.00005 0.00001 0.00017 0.00018 2.09336 A23 2.03603 0.00002 0.00001 0.00012 0.00013 2.03615 A24 2.14721 -0.00003 -0.00001 -0.00018 -0.00019 2.14702 A25 2.09994 0.00001 -0.00000 0.00007 0.00007 2.10001 A26 2.18246 -0.00004 0.00000 0.00004 -0.00087 2.18159 A27 1.99848 0.00003 -0.00000 0.00049 -0.00043 1.99804 A28 2.10217 0.00002 0.00000 0.00039 -0.00052 2.10165 A29 1.83997 0.00169 0.00037 0.00650 0.00685 1.84683 D1 -0.25558 0.00015 -0.00057 0.00936 0.00878 -0.24680 D2 1.80971 -0.00017 -0.00051 0.00800 0.00748 1.81719 D3 -2.32735 0.00041 -0.00025 0.01097 0.01072 -2.31663 D4 0.25117 -0.00015 0.00069 -0.00913 -0.00843 0.24274 D5 -1.81960 0.00002 0.00053 -0.00874 -0.00820 -1.82780 D6 2.32529 -0.00031 0.00036 -0.00996 -0.00959 2.31570 D7 0.16441 0.00004 0.00034 -0.00568 -0.00536 0.15905 D8 -3.01092 0.00004 0.00031 -0.00420 -0.00390 -3.01482 D9 3.10822 0.00004 -0.00027 0.00294 0.00267 3.11089 D10 -0.00802 0.00005 0.00020 0.00057 0.00077 -0.00725 D11 -0.00219 0.00002 -0.00025 0.00149 0.00124 -0.00094 D12 -3.11843 0.00002 0.00022 -0.00088 -0.00066 -3.11909 D13 -3.10640 -0.00002 0.00013 -0.00255 -0.00242 -3.10882 D14 0.03035 0.00000 -0.00002 -0.00113 -0.00116 0.02919 D15 -0.00235 -0.00003 0.00011 -0.00094 -0.00083 -0.00317 D16 3.13440 -0.00001 -0.00005 0.00048 0.00043 3.13483 D17 0.00432 0.00002 0.00029 -0.00061 -0.00033 0.00399 D18 -3.13780 0.00004 0.00017 0.00048 0.00065 -3.13715 D19 3.11571 -0.00001 -0.00026 0.00211 0.00185 3.11756 D20 -0.02640 0.00001 -0.00039 0.00320 0.00282 -0.02358 D21 -0.15133 -0.00006 -0.00065 0.00496 0.00432 -0.14701 D22 3.01742 -0.00004 -0.00015 0.00248 0.00234 3.01976 D23 -0.00202 -0.00005 -0.00022 -0.00071 -0.00093 -0.00295 D24 3.13552 0.00001 -0.00004 0.00057 0.00053 3.13606 D25 3.14010 -0.00007 -0.00010 -0.00182 -0.00191 3.13819 D26 -0.00554 -0.00001 0.00008 -0.00053 -0.00045 -0.00599 D27 -0.00245 0.00004 0.00010 0.00123 0.00133 -0.00111 D28 -3.14134 0.00003 0.00031 -0.00027 0.00004 -3.14131 D29 -3.14000 -0.00002 -0.00008 -0.00005 -0.00012 -3.14013 D30 0.00429 -0.00003 0.00013 -0.00155 -0.00142 0.00287 D31 0.00457 0.00001 -0.00004 -0.00038 -0.00042 0.00415 D32 -3.13231 -0.00002 0.00011 -0.00176 -0.00165 -3.13396 D33 -3.13974 0.00001 -0.00025 0.00114 0.00088 -3.13886 D34 0.00656 -0.00001 -0.00010 -0.00024 -0.00034 0.00622 D35 3.13586 0.00051 0.00016 0.04185 0.04199 -3.10533 D36 0.00777 -0.00046 -0.00037 -0.03749 -0.03783 -0.03006 D37 -0.00306 0.00050 0.00037 0.04037 0.04071 0.03765 D38 -3.13116 -0.00047 -0.00016 -0.03898 -0.03911 3.11291 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.039023 0.001800 NO RMS Displacement 0.008758 0.001200 NO Predicted change in Energy=-7.171449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007802 -0.000611 0.007128 2 8 0 -0.001298 -0.012794 1.437045 3 6 0 1.317178 -0.000692 1.820109 4 6 0 2.119818 0.226599 0.702327 5 6 0 3.490455 0.325986 0.790183 6 6 0 4.044053 0.181619 2.066442 7 6 0 3.246514 -0.047068 3.188153 8 6 0 1.842678 -0.140342 3.075269 9 1 0 1.234339 -0.310873 3.953298 10 6 0 3.889007 -0.190050 4.505314 11 8 0 3.305896 -0.425509 5.541066 12 1 0 4.997143 -0.129804 4.485476 13 1 0 5.119132 0.246132 2.190067 14 1 0 4.100253 0.506536 -0.084687 15 8 0 1.337398 0.353705 -0.407979 16 1 0 -0.229425 -0.999091 -0.370025 17 1 0 -0.693444 0.746538 -0.355703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429998 0.000000 3 C 2.236374 1.373049 0.000000 4 C 2.235070 2.257488 1.394750 0.000000 5 C 3.584511 3.567288 2.427055 1.377042 0.000000 6 C 4.534899 4.098634 2.744041 2.359134 1.398623 7 C 4.539861 3.689965 2.365593 2.742931 2.439043 8 C 3.577680 2.469878 1.367874 2.417087 2.855564 9 H 4.144022 2.819074 2.157213 3.412003 3.937124 10 C 5.944184 4.957839 3.722967 4.215014 3.771914 11 O 6.456194 5.286857 4.240400 5.024483 4.813491 12 H 6.705656 5.855855 4.545656 4.766366 4.016595 13 H 5.563435 5.181978 3.827878 3.348080 2.149102 14 H 4.124777 4.405461 3.410430 2.149390 1.081596 15 O 1.437247 2.308796 2.256187 1.364227 2.464146 16 H 1.093382 2.071310 2.861026 2.858531 4.115753 17 H 1.087024 2.066300 3.055342 3.050279 4.358318 6 7 8 9 10 6 C 0.000000 7 C 1.395206 0.000000 8 C 2.442835 1.411453 0.000000 9 H 3.420126 2.168845 1.081708 0.000000 10 C 2.471897 1.472465 2.496990 2.714144 0.000000 11 O 3.603678 2.383893 2.881402 2.612565 1.211710 12 H 2.618605 2.180503 3.455350 3.804562 1.109950 13 H 1.084086 2.142158 3.415860 4.302424 2.657787 14 H 2.176254 3.427364 3.937057 5.018659 4.647361 15 O 3.671287 4.091150 3.554210 4.412824 5.562987 16 H 5.058958 5.064497 4.111097 4.615991 6.433114 17 H 5.350682 5.358358 4.357757 4.837557 6.745779 11 12 13 14 15 11 O 0.000000 12 H 2.015448 0.000000 13 H 3.868866 2.329187 0.000000 14 H 5.757500 4.700609 2.506079 0.000000 15 O 6.314530 6.129715 4.589437 2.785900 0.000000 16 H 6.911475 7.186694 6.059020 4.592869 2.070371 17 H 7.220824 7.522484 6.365328 4.807347 2.069147 16 17 16 H 0.000000 17 H 1.806306 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907796 -0.685090 0.114921 2 8 0 1.734663 -1.478745 -0.081963 3 6 0 0.677500 -0.604201 -0.028625 4 6 0 1.161563 0.703797 -0.016235 5 6 0 0.324137 1.796836 -0.001142 6 6 0 -1.048528 1.528725 0.006183 7 6 0 -1.538795 0.222542 -0.004936 8 6 0 -0.661642 -0.883071 -0.025456 9 1 0 -1.053794 -1.891071 -0.041045 10 6 0 -2.995112 0.005216 0.003230 11 8 0 -3.535835 -1.078800 0.030968 12 1 0 -3.598724 0.935590 0.048461 13 1 0 -1.751357 2.353940 0.023303 14 1 0 0.713560 2.805880 0.004252 15 8 0 2.525261 0.690259 -0.051701 16 1 0 3.282912 -0.830315 1.131623 17 1 0 3.653171 -0.944270 -0.632651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8825207 0.7505620 0.5983795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.8917366936 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.64D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000029 -0.000338 Ang= -0.04 deg. 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) = -534.267816460 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001172224 0.000001578 0.001216015 2 8 -0.000087680 -0.000255753 0.000125801 3 6 -0.000173231 0.000052927 0.000247670 4 6 0.000078254 0.000141940 -0.000266808 5 6 -0.000112691 -0.000154718 -0.000188959 6 6 -0.000082905 0.000187324 0.000108408 7 6 -0.000138612 0.002138605 0.000177539 8 6 -0.000209900 0.000143937 -0.000061596 9 1 0.000009489 0.000003775 0.000017005 10 6 0.000553376 -0.007526741 -0.001289123 11 8 -0.000247810 0.002657027 0.000583941 12 1 -0.000118907 0.002567059 0.000422032 13 1 -0.000012563 0.000090441 -0.000001158 14 1 0.000026150 -0.000019499 0.000006684 15 8 0.000420299 -0.000091902 -0.000264638 16 1 -0.000366149 -0.000771743 -0.000462160 17 1 -0.000709343 0.000835740 -0.000370653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007526741 RMS 0.001278508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586173 RMS 0.000580431 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.33D-04 DEPred=-7.17D-05 R=-1.86D+00 Trust test=-1.86D+00 RLast= 8.48D-02 DXMaxT set to 1.57D-01 ITU= -1 1 0 Eigenvalues --- 0.01126 0.01143 0.01777 0.02044 0.02109 Eigenvalues --- 0.02130 0.02204 0.02231 0.02244 0.02290 Eigenvalues --- 0.02353 0.06362 0.07544 0.09968 0.11560 Eigenvalues --- 0.11845 0.15980 0.16000 0.16000 0.16002 Eigenvalues --- 0.17509 0.22012 0.22456 0.23517 0.24566 Eigenvalues --- 0.24867 0.25000 0.29506 0.31669 0.32599 Eigenvalues --- 0.34656 0.35468 0.35495 0.35777 0.35803 Eigenvalues --- 0.37366 0.40810 0.42033 0.44956 0.45974 Eigenvalues --- 0.47821 0.48565 0.50484 0.51580 0.99116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.59216898D-04. DidBck=T Rises=T En-DIIS coefs: 0.37915 0.62085 Iteration 1 RMS(Cart)= 0.00785789 RMS(Int)= 0.00017562 Iteration 2 RMS(Cart)= 0.00018316 RMS(Int)= 0.00003148 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 -0.00006 0.00211 -0.00417 -0.00206 2.70025 R2 2.71600 0.00021 0.00131 -0.00260 -0.00129 2.71471 R3 2.06619 0.00094 0.00156 -0.00317 -0.00160 2.06459 R4 2.05418 0.00116 0.00102 -0.00229 -0.00127 2.05291 R5 2.59469 -0.00018 -0.00132 0.00198 0.00066 2.59535 R6 2.63570 0.00038 0.00048 -0.00054 -0.00006 2.63564 R7 2.58491 -0.00019 -0.00006 0.00002 -0.00004 2.58487 R8 2.60223 -0.00017 -0.00005 -0.00000 -0.00005 2.60219 R9 2.57801 -0.00023 -0.00138 0.00209 0.00071 2.57872 R10 2.64301 0.00002 -0.00007 0.00011 0.00004 2.64306 R11 2.04392 0.00001 0.00001 -0.00001 0.00000 2.04392 R12 2.63656 -0.00002 0.00001 -0.00002 -0.00001 2.63655 R13 2.04862 -0.00001 -0.00001 0.00000 -0.00001 2.04862 R14 2.66726 0.00002 -0.00003 0.00004 0.00001 2.66727 R15 2.78256 0.00005 -0.00004 0.00011 0.00007 2.78262 R16 2.04413 0.00001 0.00000 -0.00001 -0.00000 2.04413 R17 2.28980 0.00010 0.00001 0.00000 0.00001 2.28981 R18 2.09750 0.00001 0.00001 -0.00001 0.00000 2.09750 A1 1.87213 0.00032 0.00362 -0.00478 -0.00115 1.87098 A2 1.91321 0.00002 -0.00141 0.00216 0.00075 1.91395 A3 1.91295 -0.00009 -0.00101 0.00137 0.00037 1.91331 A4 1.90309 -0.00003 -0.00042 0.00055 0.00013 1.90322 A5 1.90809 -0.00012 -0.00027 0.00012 -0.00015 1.90795 A6 1.95258 -0.00008 -0.00035 0.00034 0.00000 1.95258 A7 1.84708 -0.00020 -0.00464 0.00709 0.00245 1.84953 A8 1.90758 0.00008 0.00192 -0.00298 -0.00106 1.90651 A9 2.24465 -0.00010 -0.00192 0.00297 0.00105 2.24570 A10 2.13051 0.00003 -0.00002 0.00007 0.00005 2.13055 A11 2.13344 0.00001 0.00000 0.00000 0.00001 2.13345 A12 1.91494 0.00009 0.00177 -0.00273 -0.00096 1.91398 A13 2.23453 -0.00010 -0.00180 0.00278 0.00098 2.23550 A14 2.03169 -0.00008 -0.00010 0.00007 -0.00002 2.03166 A15 2.11954 0.00007 0.00005 -0.00000 0.00005 2.11959 A16 2.13196 0.00001 0.00004 -0.00007 -0.00003 2.13193 A17 2.12268 0.00006 0.00011 -0.00010 0.00000 2.12269 A18 2.08340 -0.00005 -0.00013 0.00015 0.00002 2.08342 A19 2.07710 -0.00002 0.00002 -0.00005 -0.00003 2.07708 A20 2.11189 0.00005 0.00008 -0.00009 -0.00001 2.11189 A21 2.07793 -0.00002 0.00003 -0.00006 -0.00003 2.07790 A22 2.09336 -0.00003 -0.00011 0.00015 0.00004 2.09340 A23 2.03615 -0.00008 -0.00008 0.00005 -0.00003 2.03612 A24 2.14702 0.00006 0.00012 -0.00012 -0.00000 2.14702 A25 2.10001 0.00002 -0.00004 0.00008 0.00004 2.10004 A26 2.18159 0.00022 0.00054 0.00020 0.00057 2.18217 A27 1.99804 0.00011 0.00027 0.00069 0.00079 1.99884 A28 2.10165 -0.00005 0.00032 0.00037 0.00052 2.10217 A29 1.84683 -0.00026 -0.00425 0.00637 0.00212 1.84894 D1 -0.24680 0.00005 -0.00545 0.01025 0.00480 -0.24200 D2 1.81719 0.00020 -0.00465 0.00935 0.00471 1.82189 D3 -2.31663 0.00006 -0.00666 0.01210 0.00544 -2.31119 D4 0.24274 -0.00004 0.00523 -0.00985 -0.00463 0.23812 D5 -1.82780 -0.00023 0.00509 -0.01003 -0.00494 -1.83274 D6 2.31570 -0.00004 0.00595 -0.01088 -0.00493 2.31078 D7 0.15905 -0.00006 0.00333 -0.00644 -0.00310 0.15594 D8 -3.01482 -0.00002 0.00242 -0.00452 -0.00209 -3.01691 D9 3.11089 0.00002 -0.00166 0.00293 0.00127 3.11216 D10 -0.00725 0.00002 -0.00048 0.00085 0.00037 -0.00688 D11 -0.00094 -0.00002 -0.00077 0.00109 0.00031 -0.00063 D12 -3.11909 -0.00002 0.00041 -0.00100 -0.00059 -3.11967 D13 -3.10882 -0.00006 0.00150 -0.00310 -0.00160 -3.11042 D14 0.02919 0.00001 0.00072 -0.00108 -0.00036 0.02883 D15 -0.00317 -0.00002 0.00051 -0.00100 -0.00049 -0.00366 D16 3.13483 0.00006 -0.00027 0.00102 0.00075 3.13559 D17 0.00399 -0.00001 0.00020 -0.00052 -0.00032 0.00367 D18 -3.13715 0.00001 -0.00040 0.00064 0.00024 -3.13691 D19 3.11756 -0.00001 -0.00115 0.00188 0.00072 3.11829 D20 -0.02358 0.00001 -0.00175 0.00304 0.00129 -0.02229 D21 -0.14701 0.00005 -0.00268 0.00528 0.00259 -0.14442 D22 3.01976 0.00005 -0.00145 0.00310 0.00164 3.02140 D23 -0.00295 0.00008 0.00058 -0.00003 0.00055 -0.00240 D24 3.13606 0.00001 -0.00033 0.00064 0.00031 3.13636 D25 3.13819 0.00006 0.00119 -0.00120 -0.00002 3.13817 D26 -0.00599 -0.00001 0.00028 -0.00054 -0.00026 -0.00625 D27 -0.00111 -0.00012 -0.00083 0.00006 -0.00077 -0.00188 D28 -3.14131 -0.00017 -0.00002 -0.00196 -0.00198 3.13990 D29 -3.14013 -0.00005 0.00008 -0.00060 -0.00053 -3.14066 D30 0.00287 -0.00011 0.00088 -0.00262 -0.00174 0.00112 D31 0.00415 0.00008 0.00026 0.00044 0.00071 0.00485 D32 -3.13396 0.00001 0.00102 -0.00152 -0.00050 -3.13446 D33 -3.13886 0.00014 -0.00055 0.00248 0.00193 -3.13693 D34 0.00622 0.00007 0.00021 0.00052 0.00073 0.00695 D35 -3.10533 -0.00253 -0.02607 -0.00930 -0.03537 -3.14070 D36 -0.03006 0.00251 0.02349 0.01266 0.03614 0.00608 D37 0.03765 -0.00259 -0.02527 -0.01130 -0.03657 0.00108 D38 3.11291 0.00246 0.02428 0.01066 0.03494 -3.13533 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.039909 0.001800 NO RMS Displacement 0.007852 0.001200 NO Predicted change in Energy=-1.808172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006290 0.002488 0.006658 2 8 0 -0.000617 -0.016807 1.435421 3 6 0 1.317820 -0.004569 1.819874 4 6 0 2.120149 0.225603 0.702496 5 6 0 3.490804 0.324536 0.790206 6 6 0 4.044712 0.177033 2.065994 7 6 0 3.247478 -0.054817 3.187266 8 6 0 1.843574 -0.147332 3.074556 9 1 0 1.235473 -0.320800 3.952173 10 6 0 3.890540 -0.203518 4.503555 11 8 0 3.305024 -0.407580 5.544607 12 1 0 4.996343 -0.108685 4.489443 13 1 0 5.119807 0.241343 2.189561 14 1 0 4.100394 0.507565 -0.084294 15 8 0 1.336206 0.354537 -0.406985 16 1 0 -0.234387 -0.992300 -0.375574 17 1 0 -0.692109 0.753583 -0.351475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428910 0.000000 3 C 2.237837 1.373401 0.000000 4 C 2.236598 2.256898 1.394721 0.000000 5 C 3.586015 3.566909 2.427012 1.377017 0.000000 6 C 4.536539 4.098766 2.743992 2.359116 1.398644 7 C 4.541459 3.690600 2.365558 2.742916 2.439060 8 C 3.579114 2.470797 1.367854 2.417073 2.855570 9 H 4.145177 2.820349 2.157192 3.411980 3.937132 10 C 5.945749 4.958771 3.722985 4.215030 3.771948 11 O 6.459000 5.288230 4.240876 5.025026 4.814025 12 H 6.708826 5.857055 4.546314 4.767096 4.017298 13 H 5.565086 5.182096 3.827826 3.348068 2.149132 14 H 4.126144 4.404860 3.410404 2.149398 1.081596 15 O 1.436564 2.306394 2.255704 1.364602 2.465048 16 H 1.092533 2.070251 2.864429 2.861706 4.119484 17 H 1.086353 2.065105 3.054401 3.049330 4.357095 6 7 8 9 10 6 C 0.000000 7 C 1.395201 0.000000 8 C 2.442830 1.411456 0.000000 9 H 3.420136 2.168869 1.081706 0.000000 10 C 2.471901 1.472501 2.497052 2.714252 0.000000 11 O 3.604116 2.384284 2.881790 2.612742 1.211717 12 H 2.619225 2.181077 3.455915 3.804970 1.109951 13 H 1.084083 2.142135 3.415844 4.302425 2.657737 14 H 2.176256 3.427367 3.937062 5.018667 4.647369 15 O 3.671939 4.091353 3.553931 4.412311 5.563224 16 H 5.063525 5.069131 4.115251 4.619609 6.437632 17 H 5.349209 5.356915 4.356492 4.836450 6.744482 11 12 13 14 15 11 O 0.000000 12 H 2.015755 0.000000 13 H 3.869221 2.329640 0.000000 14 H 5.758005 4.701230 2.506092 0.000000 15 O 6.314944 6.130757 4.590262 2.787164 0.000000 16 H 6.922273 7.197896 6.063761 4.596168 2.069231 17 H 7.217281 7.519074 6.363775 4.806245 2.067942 16 17 16 H 0.000000 17 H 1.805047 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909555 -0.684858 0.110265 2 8 0 1.735703 -1.477654 -0.077695 3 6 0 0.677290 -0.604016 -0.025272 4 6 0 1.161153 0.704060 -0.017667 5 6 0 0.323609 1.796985 -0.003058 6 6 0 -1.049005 1.528650 0.008446 7 6 0 -1.539060 0.222359 0.002395 8 6 0 -0.661761 -0.883147 -0.017953 9 1 0 -1.053728 -1.891277 -0.029125 10 6 0 -2.995327 0.004824 0.017345 11 8 0 -3.536686 -1.079234 0.014770 12 1 0 -3.600117 0.935488 0.026592 13 1 0 -1.751955 2.353767 0.025089 14 1 0 0.712828 2.806121 -0.001621 15 8 0 2.525142 0.689317 -0.055830 16 1 0 3.291566 -0.828218 1.123746 17 1 0 3.649418 -0.944452 -0.641651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8840957 0.7502396 0.5981876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.8850564575 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.65D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000022 -0.000035 -0.000071 Ang= 0.01 deg. 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) = -534.267978494 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001882212 0.000106502 0.001516733 2 8 -0.000293106 -0.000314494 0.001236178 3 6 -0.000394243 0.000126696 -0.000160894 4 6 -0.000392395 0.000027703 -0.000421900 5 6 -0.000143087 0.000103187 -0.000282150 6 6 -0.000095768 -0.000028316 0.000101746 7 6 0.000131412 -0.000145128 -0.000138730 8 6 -0.000360622 -0.000078853 -0.000069908 9 1 0.000018444 0.000012204 0.000029415 10 6 -0.000106311 0.000558380 0.000103493 11 8 0.000026046 -0.000192117 -0.000028382 12 1 -0.000000225 -0.000181200 -0.000060254 13 1 -0.000005928 -0.000004597 -0.000023669 14 1 0.000029909 -0.000005953 0.000010635 15 8 0.001283744 0.000109914 -0.000646138 16 1 -0.000519257 -0.001272208 -0.000632087 17 1 -0.001060827 0.001178279 -0.000534088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882212 RMS 0.000560169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672444 RMS 0.000341227 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= -1.62D-04 DEPred=-1.81D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 2.6330D-01 2.1911D-01 Trust test= 8.96D-01 RLast= 7.30D-02 DXMaxT set to 2.19D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00993 0.01133 0.01781 0.02043 0.02109 Eigenvalues --- 0.02130 0.02205 0.02239 0.02247 0.02290 Eigenvalues --- 0.02358 0.07522 0.07577 0.10031 0.11564 Eigenvalues --- 0.11839 0.15998 0.16000 0.16001 0.16010 Eigenvalues --- 0.22000 0.22428 0.23499 0.24565 0.24863 Eigenvalues --- 0.24999 0.30034 0.31148 0.32242 0.32603 Eigenvalues --- 0.35254 0.35487 0.35508 0.35778 0.35804 Eigenvalues --- 0.37471 0.41086 0.42128 0.45088 0.46029 Eigenvalues --- 0.47836 0.48607 0.50444 0.54792 0.99116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.80838685D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10912 0.04331 -0.15242 Iteration 1 RMS(Cart)= 0.00166760 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70025 0.00048 -0.00074 0.00213 0.00138 2.70163 R2 2.71471 0.00062 -0.00046 0.00195 0.00149 2.71620 R3 2.06459 0.00149 -0.00056 0.00448 0.00392 2.06851 R4 2.05291 0.00167 -0.00039 0.00468 0.00429 2.05720 R5 2.59535 -0.00058 0.00040 -0.00111 -0.00071 2.59464 R6 2.63564 0.00057 -0.00012 0.00087 0.00074 2.63638 R7 2.58487 -0.00024 0.00001 -0.00029 -0.00028 2.58459 R8 2.60219 -0.00020 0.00001 -0.00024 -0.00024 2.60195 R9 2.57872 -0.00067 0.00042 -0.00124 -0.00082 2.57790 R10 2.64306 0.00002 0.00002 -0.00001 0.00001 2.64307 R11 2.04392 0.00001 -0.00000 0.00001 0.00001 2.04393 R12 2.63655 -0.00004 -0.00000 -0.00008 -0.00008 2.63647 R13 2.04862 -0.00001 0.00000 -0.00001 -0.00001 2.04861 R14 2.66727 0.00003 0.00001 0.00002 0.00003 2.66730 R15 2.78262 -0.00004 0.00002 -0.00009 -0.00007 2.78255 R16 2.04413 0.00001 -0.00000 0.00002 0.00002 2.04415 R17 2.28981 -0.00000 -0.00000 0.00000 0.00000 2.28982 R18 2.09750 -0.00001 -0.00000 -0.00002 -0.00002 2.09748 A1 1.87098 0.00078 -0.00101 0.00318 0.00216 1.87314 A2 1.91395 -0.00011 0.00043 -0.00015 0.00028 1.91423 A3 1.91331 -0.00022 0.00029 -0.00109 -0.00080 1.91251 A4 1.90322 -0.00010 0.00012 0.00019 0.00031 1.90353 A5 1.90795 -0.00022 0.00005 -0.00076 -0.00071 1.90723 A6 1.95258 -0.00009 0.00008 -0.00117 -0.00109 1.95149 A7 1.84953 -0.00079 0.00141 -0.00313 -0.00173 1.84780 A8 1.90651 0.00041 -0.00059 0.00174 0.00115 1.90766 A9 2.24570 -0.00043 0.00059 -0.00181 -0.00122 2.24448 A10 2.13055 0.00002 0.00001 0.00007 0.00008 2.13063 A11 2.13345 -0.00000 -0.00000 0.00004 0.00004 2.13348 A12 1.91398 0.00041 -0.00054 0.00167 0.00112 1.91510 A13 2.23550 -0.00041 0.00055 -0.00172 -0.00117 2.23434 A14 2.03166 -0.00009 0.00002 -0.00025 -0.00022 2.03144 A15 2.11959 0.00008 -0.00001 0.00023 0.00023 2.11981 A16 2.13193 0.00002 -0.00001 0.00001 -0.00000 2.13193 A17 2.12269 0.00008 -0.00003 0.00020 0.00018 2.12286 A18 2.08342 -0.00006 0.00004 -0.00021 -0.00017 2.08324 A19 2.07708 -0.00002 -0.00001 0.00001 -0.00000 2.07707 A20 2.11189 0.00009 -0.00002 0.00019 0.00017 2.11205 A21 2.07790 -0.00002 -0.00001 -0.00001 -0.00002 2.07788 A22 2.09340 -0.00007 0.00003 -0.00018 -0.00015 2.09325 A23 2.03612 -0.00010 0.00002 -0.00025 -0.00023 2.03589 A24 2.14702 0.00008 -0.00003 0.00027 0.00024 2.14726 A25 2.10004 0.00002 0.00001 -0.00002 -0.00001 2.10004 A26 2.18217 0.00004 -0.00007 0.00021 0.00017 2.18234 A27 1.99884 -0.00005 0.00002 -0.00024 -0.00019 1.99864 A28 2.10217 0.00002 -0.00002 0.00003 0.00004 2.10221 A29 1.84894 -0.00079 0.00128 -0.00298 -0.00171 1.84723 D1 -0.24200 0.00003 0.00186 0.00158 0.00344 -0.23857 D2 1.82189 0.00029 0.00165 0.00354 0.00519 1.82709 D3 -2.31119 -0.00004 0.00223 0.00126 0.00349 -2.30770 D4 0.23812 -0.00002 -0.00179 -0.00156 -0.00334 0.23477 D5 -1.83274 -0.00027 -0.00179 -0.00327 -0.00506 -1.83780 D6 2.31078 0.00004 -0.00200 -0.00146 -0.00346 2.30732 D7 0.15594 -0.00007 -0.00116 -0.00122 -0.00238 0.15357 D8 -3.01691 -0.00006 -0.00082 -0.00105 -0.00187 -3.01878 D9 3.11216 -0.00001 0.00055 -0.00071 -0.00016 3.11200 D10 -0.00688 -0.00000 0.00016 -0.00002 0.00014 -0.00674 D11 -0.00063 -0.00002 0.00022 -0.00082 -0.00060 -0.00122 D12 -3.11967 -0.00000 -0.00016 -0.00013 -0.00030 -3.11997 D13 -3.11042 0.00001 -0.00054 0.00077 0.00023 -3.11019 D14 0.02883 -0.00002 -0.00022 -0.00038 -0.00060 0.02822 D15 -0.00366 0.00003 -0.00018 0.00098 0.00080 -0.00286 D16 3.13559 -0.00000 0.00015 -0.00018 -0.00003 3.13556 D17 0.00367 -0.00000 -0.00008 0.00018 0.00009 0.00377 D18 -3.13691 0.00000 0.00013 -0.00007 0.00005 -3.13685 D19 3.11829 -0.00000 0.00036 -0.00059 -0.00023 3.11806 D20 -0.02229 -0.00000 0.00057 -0.00084 -0.00027 -0.02256 D21 -0.14442 0.00007 0.00094 0.00119 0.00214 -0.14229 D22 3.02140 0.00008 0.00054 0.00190 0.00243 3.02384 D23 -0.00240 0.00000 -0.00008 0.00023 0.00014 -0.00225 D24 3.13636 0.00001 0.00011 0.00006 0.00018 3.13654 D25 3.13817 0.00000 -0.00029 0.00048 0.00019 3.13836 D26 -0.00625 0.00001 -0.00010 0.00031 0.00022 -0.00603 D27 -0.00188 0.00001 0.00012 -0.00003 0.00009 -0.00179 D28 3.13990 0.00002 -0.00021 0.00078 0.00057 3.14047 D29 -3.14066 0.00001 -0.00008 0.00013 0.00006 -3.14060 D30 0.00112 0.00002 -0.00041 0.00094 0.00053 0.00166 D31 0.00485 -0.00002 0.00001 -0.00057 -0.00055 0.00430 D32 -3.13446 0.00001 -0.00031 0.00056 0.00025 -3.13420 D33 -3.13693 -0.00004 0.00035 -0.00138 -0.00103 -3.13796 D34 0.00695 -0.00001 0.00003 -0.00026 -0.00023 0.00672 D35 -3.14070 0.00018 0.00254 -0.00049 0.00205 -3.13865 D36 0.00608 -0.00019 -0.00182 -0.00070 -0.00252 0.00355 D37 0.00108 0.00019 0.00221 0.00031 0.00252 0.00360 D38 -3.13533 -0.00017 -0.00215 0.00010 -0.00205 -3.13738 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.007991 0.001800 NO RMS Displacement 0.001670 0.001200 NO Predicted change in Energy=-1.404550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007255 0.002765 0.007431 2 8 0 -0.000600 -0.019131 1.436884 3 6 0 1.317859 -0.005832 1.819873 4 6 0 2.120427 0.224303 0.702167 5 6 0 3.490887 0.324111 0.789952 6 6 0 4.044482 0.177464 2.065981 7 6 0 3.247271 -0.054549 3.187183 8 6 0 1.843428 -0.148294 3.074507 9 1 0 1.235451 -0.321657 3.952244 10 6 0 3.890190 -0.201553 4.503692 11 8 0 3.305017 -0.407593 5.544549 12 1 0 4.996074 -0.107883 4.489174 13 1 0 5.119502 0.242647 2.189697 14 1 0 4.100653 0.507094 -0.084443 15 8 0 1.338035 0.352732 -0.407933 16 1 0 -0.237495 -0.992157 -0.377784 17 1 0 -0.690936 0.757812 -0.349690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429642 0.000000 3 C 2.236673 1.373023 0.000000 4 C 2.235449 2.257836 1.395114 0.000000 5 C 3.584871 3.567467 2.427272 1.376892 0.000000 6 C 4.535124 4.098427 2.743837 2.358850 1.398650 7 C 4.540023 3.689644 2.365278 2.742780 2.439149 8 C 3.577891 2.469602 1.367707 2.417344 2.855954 9 H 4.144305 2.818932 2.157207 3.412368 3.937525 10 C 5.944349 4.957503 3.722643 4.214856 3.771953 11 O 6.457809 5.286862 4.240685 5.025058 4.814159 12 H 6.707203 5.855860 4.545860 4.766667 4.017020 13 H 5.563712 5.181766 3.827662 3.347766 2.149025 14 H 4.125372 4.405862 3.410785 2.149423 1.081602 15 O 1.437351 2.309454 2.256567 1.364167 2.463843 16 H 1.094606 2.072660 2.867344 2.864588 4.122742 17 H 1.088624 2.066894 3.053754 3.048737 4.355976 6 7 8 9 10 6 C 0.000000 7 C 1.395160 0.000000 8 C 2.442925 1.411474 0.000000 9 H 3.420200 2.168891 1.081719 0.000000 10 C 2.471820 1.472464 2.496926 2.714067 0.000000 11 O 3.604100 2.384354 2.881768 2.612647 1.211719 12 H 2.618934 2.180902 3.455733 3.804771 1.109939 13 H 1.084076 2.142091 3.415901 4.302426 2.657648 14 H 2.176266 3.427425 3.937455 5.019069 4.647306 15 O 3.670944 4.090956 3.554411 4.413215 5.562804 16 H 5.067083 5.072642 4.118332 4.622584 6.441401 17 H 5.347566 5.355267 4.355359 4.835582 6.742582 11 12 13 14 15 11 O 0.000000 12 H 2.015767 0.000000 13 H 3.869134 2.329313 0.000000 14 H 5.758058 4.700845 2.505933 0.000000 15 O 6.314994 6.129851 4.589041 2.785773 0.000000 16 H 6.925686 7.201352 6.067464 4.599275 2.071697 17 H 7.215806 7.517055 6.362002 4.805470 2.069832 16 17 16 H 0.000000 17 H 1.807979 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908478 -0.685087 0.108488 2 8 0 1.734202 -1.479188 -0.076865 3 6 0 0.677239 -0.604367 -0.024786 4 6 0 1.161490 0.703984 -0.016993 5 6 0 0.324269 1.797003 -0.002817 6 6 0 -1.048357 1.528675 0.008166 7 6 0 -1.538631 0.222511 0.002209 8 6 0 -0.661698 -0.883320 -0.017400 9 1 0 -1.054025 -1.891321 -0.028738 10 6 0 -2.994919 0.005281 0.015863 11 8 0 -3.536656 -1.078593 0.015274 12 1 0 -3.599319 0.936167 0.026679 13 1 0 -1.751163 2.353918 0.024289 14 1 0 0.713494 2.806143 -0.001276 15 8 0 2.525066 0.690519 -0.054862 16 1 0 3.295523 -0.830432 1.122014 17 1 0 3.647374 -0.944455 -0.647728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8826010 0.7504824 0.5982696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.8597293315 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 2.00D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.64D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000020 -0.000017 0.000089 Ang= -0.01 deg. 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) = -534.267995420 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000213664 0.000145378 0.000317709 2 8 0.000053790 -0.000254613 0.000170813 3 6 -0.000088866 0.000102358 -0.000032765 4 6 -0.000150140 0.000079313 -0.000121789 5 6 -0.000071065 0.000046465 -0.000095826 6 6 -0.000019685 -0.000020643 0.000092484 7 6 0.000103704 -0.000009433 -0.000037388 8 6 -0.000149632 0.000001144 -0.000044992 9 1 0.000010737 0.000006325 0.000005844 10 6 -0.000009531 0.000024847 0.000008970 11 8 -0.000005266 -0.000005457 -0.000007666 12 1 -0.000001339 -0.000005205 -0.000014520 13 1 0.000000945 0.000001724 -0.000001830 14 1 0.000006485 -0.000003864 0.000008251 15 8 0.000363813 -0.000171039 -0.000062813 16 1 -0.000125274 -0.000074247 -0.000102576 17 1 -0.000132338 0.000136947 -0.000081907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363813 RMS 0.000111310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223113 RMS 0.000061463 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= -1.69D-05 DEPred=-1.40D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 3.6850D-01 4.2754D-02 Trust test= 1.21D+00 RLast= 1.43D-02 DXMaxT set to 2.19D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00667 0.01133 0.01779 0.02044 0.02109 Eigenvalues --- 0.02130 0.02202 0.02239 0.02246 0.02290 Eigenvalues --- 0.02357 0.07549 0.07601 0.09923 0.11580 Eigenvalues --- 0.11857 0.15995 0.16000 0.16001 0.16006 Eigenvalues --- 0.22003 0.22426 0.23495 0.24568 0.24867 Eigenvalues --- 0.24999 0.29754 0.31473 0.32601 0.33876 Eigenvalues --- 0.35460 0.35495 0.35771 0.35799 0.36468 Eigenvalues --- 0.37219 0.41302 0.42114 0.44950 0.46312 Eigenvalues --- 0.47853 0.48606 0.50447 0.53537 0.99117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.65289467D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.23645 -0.18667 -0.57689 Iteration 1 RMS(Cart)= 0.00634995 RMS(Int)= 0.00004944 Iteration 2 RMS(Cart)= 0.00004685 RMS(Int)= 0.00003165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70163 0.00003 -0.00077 0.00014 -0.00064 2.70099 R2 2.71620 0.00014 0.00078 -0.00026 0.00051 2.71671 R3 2.06851 0.00013 0.00516 -0.00435 0.00080 2.06931 R4 2.05720 0.00021 0.00666 -0.00502 0.00164 2.05884 R5 2.59464 -0.00017 0.00030 -0.00067 -0.00036 2.59428 R6 2.63638 0.00007 0.00100 -0.00071 0.00030 2.63668 R7 2.58459 -0.00008 -0.00053 0.00017 -0.00036 2.58423 R8 2.60195 -0.00005 -0.00047 0.00020 -0.00027 2.60168 R9 2.57790 -0.00022 0.00018 -0.00075 -0.00057 2.57734 R10 2.64307 0.00005 0.00011 0.00015 0.00027 2.64333 R11 2.04393 -0.00000 0.00002 -0.00004 -0.00002 2.04391 R12 2.63647 -0.00005 -0.00018 -0.00014 -0.00031 2.63616 R13 2.04861 0.00000 -0.00002 0.00003 0.00000 2.04861 R14 2.66730 0.00006 0.00010 0.00020 0.00030 2.66760 R15 2.78255 -0.00002 -0.00005 -0.00007 -0.00012 2.78244 R16 2.04415 -0.00000 0.00004 -0.00005 -0.00001 2.04414 R17 2.28982 -0.00000 0.00001 -0.00001 -0.00001 2.28981 R18 2.09748 -0.00000 -0.00005 0.00004 -0.00002 2.09746 A1 1.87314 0.00011 0.00008 0.00136 0.00136 1.87450 A2 1.91423 -0.00003 0.00243 -0.00201 0.00044 1.91468 A3 1.91251 0.00001 -0.00039 0.00081 0.00043 1.91294 A4 1.90353 -0.00002 0.00110 -0.00104 0.00008 1.90361 A5 1.90723 -0.00001 -0.00128 0.00108 -0.00019 1.90705 A6 1.95149 -0.00006 -0.00186 -0.00014 -0.00200 1.94949 A7 1.84780 -0.00011 0.00273 -0.00109 0.00155 1.84935 A8 1.90766 0.00007 -0.00029 0.00069 0.00037 1.90803 A9 2.24448 -0.00009 0.00015 -0.00064 -0.00047 2.24401 A10 2.13063 0.00002 0.00021 -0.00006 0.00016 2.13079 A11 2.13348 -0.00000 0.00007 -0.00011 -0.00003 2.13345 A12 1.91510 0.00008 -0.00013 0.00065 0.00049 1.91560 A13 2.23434 -0.00008 0.00009 -0.00053 -0.00043 2.23391 A14 2.03144 -0.00001 -0.00038 0.00031 -0.00008 2.03136 A15 2.11981 0.00002 0.00044 -0.00023 0.00021 2.12002 A16 2.13193 -0.00000 -0.00006 -0.00007 -0.00013 2.13180 A17 2.12286 0.00001 0.00026 -0.00021 0.00005 2.12292 A18 2.08324 -0.00001 -0.00021 0.00016 -0.00005 2.08320 A19 2.07707 -0.00000 -0.00005 0.00004 -0.00001 2.07707 A20 2.11205 0.00001 0.00025 -0.00020 0.00005 2.11211 A21 2.07788 -0.00000 -0.00008 0.00008 -0.00001 2.07787 A22 2.09325 -0.00001 -0.00017 0.00013 -0.00004 2.09321 A23 2.03589 -0.00002 -0.00042 0.00028 -0.00015 2.03574 A24 2.14726 0.00002 0.00037 -0.00012 0.00025 2.14750 A25 2.10004 -0.00000 0.00005 -0.00015 -0.00010 2.09994 A26 2.18234 -0.00000 0.00027 -0.00021 -0.00008 2.18226 A27 1.99864 -0.00001 -0.00003 0.00002 -0.00015 1.99850 A28 2.10221 0.00002 0.00017 0.00019 0.00023 2.10243 A29 1.84723 -0.00013 0.00214 -0.00087 0.00118 1.84841 D1 -0.23857 0.00009 0.01561 0.00237 0.01797 -0.22059 D2 1.82709 0.00012 0.01830 0.00081 0.01909 1.84618 D3 -2.30770 0.00003 0.01731 -0.00015 0.01717 -2.29053 D4 0.23477 -0.00009 -0.01508 -0.00278 -0.01786 0.21691 D5 -1.83780 -0.00011 -0.01862 -0.00059 -0.01920 -1.85700 D6 2.30732 -0.00002 -0.01621 -0.00045 -0.01667 2.29064 D7 0.15357 -0.00006 -0.01022 -0.00114 -0.01138 0.14219 D8 -3.01878 -0.00005 -0.00759 -0.00158 -0.00919 -3.02798 D9 3.11200 0.00000 0.00219 -0.00039 0.00180 3.11380 D10 -0.00674 0.00000 0.00100 -0.00074 0.00025 -0.00649 D11 -0.00122 -0.00000 -0.00023 0.00003 -0.00021 -0.00143 D12 -3.11997 -0.00001 -0.00142 -0.00033 -0.00175 -3.12172 D13 -3.11019 -0.00001 -0.00216 0.00022 -0.00194 -3.11213 D14 0.02822 -0.00001 -0.00215 0.00020 -0.00195 0.02627 D15 -0.00286 0.00000 0.00075 -0.00026 0.00050 -0.00236 D16 3.13556 0.00000 0.00076 -0.00028 0.00048 3.13604 D17 0.00377 0.00000 -0.00025 0.00007 -0.00018 0.00359 D18 -3.13685 -0.00000 0.00066 -0.00083 -0.00017 -3.13702 D19 3.11806 0.00001 0.00116 0.00051 0.00168 3.11973 D20 -0.02256 0.00001 0.00207 -0.00039 0.00169 -0.02087 D21 -0.14229 0.00007 0.00874 0.00225 0.01100 -0.13129 D22 3.02384 0.00006 0.00747 0.00186 0.00933 3.03317 D23 -0.00225 0.00000 0.00017 0.00008 0.00026 -0.00200 D24 3.13654 0.00000 0.00090 -0.00044 0.00046 3.13700 D25 3.13836 0.00000 -0.00074 0.00099 0.00025 3.13861 D26 -0.00603 0.00000 -0.00002 0.00047 0.00045 -0.00558 D27 -0.00179 0.00000 0.00036 -0.00032 0.00004 -0.00175 D28 3.14047 0.00000 -0.00036 0.00041 0.00005 3.14052 D29 -3.14060 -0.00000 -0.00036 0.00020 -0.00016 -3.14076 D30 0.00166 0.00000 -0.00108 0.00093 -0.00015 0.00151 D31 0.00430 -0.00000 -0.00081 0.00040 -0.00041 0.00389 D32 -3.13420 0.00000 -0.00083 0.00043 -0.00040 -3.13461 D33 -3.13796 -0.00001 -0.00008 -0.00034 -0.00043 -3.13839 D34 0.00672 -0.00000 -0.00010 -0.00031 -0.00041 0.00630 D35 -3.13865 0.00000 0.00131 -0.00098 0.00033 -3.13832 D36 0.00355 -0.00001 0.00072 -0.00081 -0.00009 0.00347 D37 0.00360 0.00001 0.00060 -0.00025 0.00035 0.00394 D38 -3.13738 -0.00000 0.00001 -0.00009 -0.00007 -3.13746 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.025875 0.001800 NO RMS Displacement 0.006348 0.001200 NO Predicted change in Energy=-3.438882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006401 0.004442 0.007372 2 8 0 0.000713 -0.030091 1.436248 3 6 0 1.318812 -0.011137 1.819552 4 6 0 2.121377 0.219627 0.701778 5 6 0 3.491440 0.322505 0.790001 6 6 0 4.044778 0.178573 2.066606 7 6 0 3.247698 -0.054089 3.187562 8 6 0 1.843978 -0.151400 3.074392 9 1 0 1.236176 -0.325624 3.952072 10 6 0 3.890335 -0.198018 4.504480 11 8 0 3.305131 -0.404633 5.545201 12 1 0 4.995988 -0.101723 4.490191 13 1 0 5.119567 0.246660 2.190784 14 1 0 4.101351 0.505759 -0.084220 15 8 0 1.339968 0.343316 -0.409185 16 1 0 -0.251188 -0.984164 -0.386838 17 1 0 -0.685026 0.770276 -0.342513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429305 0.000000 3 C 2.237557 1.372832 0.000000 4 C 2.236432 2.258101 1.395271 0.000000 5 C 3.585968 3.567510 2.427262 1.376750 0.000000 6 C 4.536436 4.098213 2.743704 2.358795 1.398792 7 C 4.541260 3.689253 2.365142 2.742744 2.439166 8 C 3.578769 2.468979 1.367515 2.417418 2.856073 9 H 4.145112 2.818347 2.157168 3.412520 3.937636 10 C 5.945579 4.956955 3.722431 4.214758 3.771924 11 O 6.458832 5.286110 4.240373 5.024910 4.814080 12 H 6.708421 5.855294 4.545563 4.766417 4.016844 13 H 5.565107 5.181561 3.827533 3.347687 2.149125 14 H 4.126538 4.406153 3.410872 2.149409 1.081590 15 O 1.437622 2.310554 2.256845 1.363868 2.463191 16 H 1.095032 2.073005 2.877470 2.874588 4.135165 17 H 1.089492 2.067563 3.049672 3.044611 4.350397 6 7 8 9 10 6 C 0.000000 7 C 1.394995 0.000000 8 C 2.442956 1.411632 0.000000 9 H 3.420152 2.168969 1.081712 0.000000 10 C 2.471620 1.472403 2.496978 2.714037 0.000000 11 O 3.603863 2.384248 2.881665 2.612446 1.211715 12 H 2.618613 2.180740 3.455737 3.804719 1.109930 13 H 1.084079 2.141941 3.415947 4.302368 2.657431 14 H 2.176305 3.427347 3.937565 5.019171 4.647149 15 O 3.670514 4.090715 3.554445 4.413481 5.562510 16 H 5.081994 5.087590 4.130778 4.633796 6.457184 17 H 5.340881 5.348582 4.349781 4.830681 6.735345 11 12 13 14 15 11 O 0.000000 12 H 2.015886 0.000000 13 H 3.868911 2.328931 0.000000 14 H 5.757878 4.700494 2.505900 0.000000 15 O 6.314745 6.129309 4.588523 2.785179 0.000000 16 H 6.940630 7.217823 6.083096 4.610427 2.072312 17 H 7.208810 7.509283 6.354924 4.800634 2.070590 16 17 16 H 0.000000 17 H 1.807827 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909702 -0.685438 0.100103 2 8 0 1.733636 -1.479400 -0.071377 3 6 0 0.677001 -0.604279 -0.022875 4 6 0 1.161258 0.704240 -0.015515 5 6 0 0.324039 1.797096 -0.002557 6 6 0 -1.048696 1.528551 0.007411 7 6 0 -1.538790 0.222491 0.001973 8 6 0 -0.661698 -0.883444 -0.016011 9 1 0 -1.054070 -1.891428 -0.026586 10 6 0 -2.995012 0.005163 0.014432 11 8 0 -3.536572 -1.078796 0.014477 12 1 0 -3.599352 0.936090 0.024077 13 1 0 -1.751601 2.353739 0.022124 14 1 0 0.712978 2.806334 -0.001180 15 8 0 2.524619 0.691445 -0.050437 16 1 0 3.313253 -0.836036 1.106860 17 1 0 3.638501 -0.940967 -0.668370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8826030 0.7504597 0.5981828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.8408096508 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 1.98D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.58D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000093 -0.000075 -0.000036 Ang= -0.01 deg. 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) = -534.268004620 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000282819 -0.000002162 -0.000342200 2 8 0.000103545 -0.000150799 0.000224856 3 6 -0.000032549 0.000087072 -0.000187874 4 6 -0.000220810 0.000033524 0.000003561 5 6 0.000046298 0.000031783 0.000021887 6 6 0.000006458 -0.000001541 -0.000011002 7 6 0.000022318 -0.000010481 0.000019271 8 6 0.000003130 0.000014840 0.000030706 9 1 -0.000000682 0.000002812 -0.000004134 10 6 -0.000023632 -0.000017833 -0.000040590 11 8 0.000007059 0.000008860 0.000034107 12 1 0.000005542 0.000003762 0.000014926 13 1 0.000000336 0.000001145 -0.000005064 14 1 -0.000006463 -0.000005908 -0.000005847 15 8 0.000180193 -0.000116829 0.000066349 16 1 0.000035303 0.000204144 0.000082509 17 1 0.000156771 -0.000082389 0.000098539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342200 RMS 0.000101601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221935 RMS 0.000047692 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= -9.20D-06 DEPred=-3.44D-06 R= 2.68D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-02 DXNew= 3.6850D-01 1.4722D-01 Trust test= 2.68D+00 RLast= 4.91D-02 DXMaxT set to 2.19D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.01133 0.01778 0.02043 0.02107 Eigenvalues --- 0.02130 0.02200 0.02239 0.02247 0.02291 Eigenvalues --- 0.02357 0.07530 0.07586 0.10136 0.11607 Eigenvalues --- 0.11871 0.15999 0.16001 0.16001 0.16029 Eigenvalues --- 0.22013 0.22447 0.23514 0.24577 0.24884 Eigenvalues --- 0.25000 0.29465 0.31445 0.32601 0.33630 Eigenvalues --- 0.35471 0.35496 0.35776 0.35803 0.37038 Eigenvalues --- 0.40621 0.41900 0.43555 0.45543 0.46978 Eigenvalues --- 0.47927 0.48995 0.52002 0.53879 0.99131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.10140797D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.50082 -1.50153 0.08090 -0.01827 -0.06192 Iteration 1 RMS(Cart)= 0.00990525 RMS(Int)= 0.00010316 Iteration 2 RMS(Cart)= 0.00011482 RMS(Int)= 0.00004534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70099 0.00016 -0.00133 0.00109 -0.00027 2.70073 R2 2.71671 0.00005 0.00053 0.00008 0.00059 2.71730 R3 2.06931 -0.00022 0.00092 -0.00134 -0.00042 2.06889 R4 2.05884 -0.00019 0.00225 -0.00141 0.00084 2.05968 R5 2.59428 -0.00010 -0.00036 -0.00021 -0.00056 2.59372 R6 2.63668 -0.00010 0.00039 -0.00051 -0.00011 2.63657 R7 2.58423 0.00005 -0.00054 0.00031 -0.00024 2.58399 R8 2.60168 0.00005 -0.00040 0.00029 -0.00012 2.60156 R9 2.57734 -0.00012 -0.00065 -0.00019 -0.00083 2.57650 R10 2.64333 -0.00000 0.00041 -0.00017 0.00025 2.64358 R11 2.04391 0.00000 -0.00004 0.00002 -0.00002 2.04389 R12 2.63616 0.00001 -0.00047 0.00020 -0.00026 2.63590 R13 2.04861 -0.00000 0.00001 -0.00001 -0.00000 2.04861 R14 2.66760 0.00001 0.00045 -0.00013 0.00033 2.66792 R15 2.78244 0.00000 -0.00016 0.00008 -0.00008 2.78236 R16 2.04414 -0.00000 -0.00002 -0.00001 -0.00003 2.04411 R17 2.28981 0.00002 -0.00001 0.00005 0.00004 2.28985 R18 2.09746 0.00001 -0.00002 0.00004 0.00001 2.09748 A1 1.87450 -0.00006 0.00158 -0.00027 0.00111 1.87561 A2 1.91468 -0.00001 0.00086 -0.00020 0.00071 1.91538 A3 1.91294 0.00001 0.00077 -0.00077 0.00006 1.91300 A4 1.90361 0.00001 0.00018 0.00016 0.00038 1.90399 A5 1.90705 0.00001 -0.00026 -0.00046 -0.00067 1.90638 A6 1.94949 0.00003 -0.00296 0.00148 -0.00149 1.94801 A7 1.84935 -0.00003 0.00299 -0.00027 0.00250 1.85186 A8 1.90803 0.00005 0.00027 0.00026 0.00045 1.90848 A9 2.24401 -0.00005 -0.00042 -0.00018 -0.00054 2.24347 A10 2.13079 0.00000 0.00024 -0.00008 0.00017 2.13096 A11 2.13345 -0.00001 -0.00005 -0.00005 -0.00010 2.13335 A12 1.91560 0.00005 0.00049 0.00022 0.00063 1.91623 A13 2.23391 -0.00004 -0.00038 -0.00017 -0.00049 2.23343 A14 2.03136 0.00002 -0.00011 0.00016 0.00004 2.03140 A15 2.12002 -0.00002 0.00032 -0.00026 0.00007 2.12009 A16 2.13180 -0.00000 -0.00021 0.00010 -0.00011 2.13169 A17 2.12292 -0.00001 0.00007 -0.00007 0.00001 2.12292 A18 2.08320 -0.00000 -0.00005 -0.00005 -0.00010 2.08310 A19 2.07707 0.00001 -0.00002 0.00011 0.00010 2.07716 A20 2.11211 -0.00002 0.00007 -0.00016 -0.00008 2.11202 A21 2.07787 0.00002 -0.00002 0.00014 0.00012 2.07799 A22 2.09321 0.00000 -0.00005 0.00002 -0.00004 2.09317 A23 2.03574 0.00002 -0.00022 0.00020 -0.00003 2.03570 A24 2.14750 -0.00001 0.00036 -0.00021 0.00015 2.14766 A25 2.09994 -0.00001 -0.00014 0.00001 -0.00012 2.09982 A26 2.18226 0.00003 -0.00012 0.00030 0.00016 2.18242 A27 1.99850 0.00000 -0.00019 0.00014 -0.00006 1.99843 A28 2.10243 -0.00003 0.00035 -0.00044 -0.00010 2.10233 A29 1.84841 0.00000 0.00237 0.00000 0.00216 1.85058 D1 -0.22059 0.00006 0.02790 -0.00013 0.02777 -0.19282 D2 1.84618 0.00004 0.02949 -0.00020 0.02926 1.87545 D3 -2.29053 0.00007 0.02687 0.00100 0.02791 -2.26262 D4 0.21691 -0.00006 -0.02769 0.00026 -0.02744 0.18948 D5 -1.85700 -0.00002 -0.02972 0.00056 -0.02912 -1.88612 D6 2.29064 -0.00007 -0.02601 -0.00106 -0.02711 2.26354 D7 0.14219 -0.00003 -0.01766 -0.00002 -0.01771 0.12448 D8 -3.02798 -0.00003 -0.01421 -0.00020 -0.01443 -3.04241 D9 3.11380 0.00000 0.00296 0.00003 0.00300 3.11679 D10 -0.00649 -0.00000 0.00046 0.00018 0.00064 -0.00585 D11 -0.00143 0.00000 -0.00021 0.00019 -0.00002 -0.00145 D12 -3.12172 -0.00000 -0.00272 0.00035 -0.00238 -3.12409 D13 -3.11213 -0.00001 -0.00319 -0.00011 -0.00330 -3.11543 D14 0.02627 -0.00000 -0.00303 0.00008 -0.00296 0.02331 D15 -0.00236 -0.00000 0.00065 -0.00030 0.00036 -0.00201 D16 3.13604 -0.00000 0.00081 -0.00012 0.00070 3.13673 D17 0.00359 0.00000 -0.00032 0.00007 -0.00025 0.00334 D18 -3.13702 -0.00000 -0.00020 -0.00023 -0.00042 -3.13745 D19 3.11973 0.00001 0.00269 -0.00011 0.00258 3.12232 D20 -0.02087 -0.00000 0.00281 -0.00041 0.00241 -0.01847 D21 -0.13129 0.00003 0.01698 -0.00033 0.01666 -0.11462 D22 3.03317 0.00003 0.01428 -0.00017 0.01413 3.04730 D23 -0.00200 -0.00000 0.00037 -0.00021 0.00016 -0.00183 D24 3.13700 -0.00000 0.00074 -0.00015 0.00059 3.13759 D25 3.13861 0.00000 0.00025 0.00009 0.00034 3.13895 D26 -0.00558 0.00000 0.00062 0.00015 0.00077 -0.00481 D27 -0.00175 0.00000 0.00008 0.00010 0.00018 -0.00157 D28 3.14052 0.00000 -0.00008 0.00029 0.00022 3.14073 D29 -3.14076 -0.00000 -0.00029 0.00004 -0.00025 -3.14100 D30 0.00151 0.00000 -0.00045 0.00024 -0.00021 0.00130 D31 0.00389 0.00000 -0.00059 0.00016 -0.00043 0.00345 D32 -3.13461 0.00000 -0.00074 -0.00002 -0.00076 -3.13537 D33 -3.13839 -0.00000 -0.00043 -0.00004 -0.00047 -3.13886 D34 0.00630 -0.00000 -0.00058 -0.00022 -0.00080 0.00550 D35 -3.13832 -0.00001 0.00026 -0.00067 -0.00040 -3.13872 D36 0.00347 0.00000 0.00043 -0.00067 -0.00025 0.00322 D37 0.00394 -0.00001 0.00011 -0.00047 -0.00037 0.00358 D38 -3.13746 0.00001 0.00027 -0.00048 -0.00021 -3.13767 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.039160 0.001800 NO RMS Displacement 0.009898 0.001200 NO Predicted change in Energy=-5.547155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004812 0.006729 0.006773 2 8 0 0.002767 -0.047450 1.434908 3 6 0 1.320218 -0.019484 1.818834 4 6 0 2.122551 0.212404 0.701197 5 6 0 3.492137 0.320096 0.790126 6 6 0 4.045233 0.180205 2.067430 7 6 0 3.248368 -0.053447 3.188163 8 6 0 1.844929 -0.156155 3.074124 9 1 0 1.237303 -0.331814 3.951623 10 6 0 3.890493 -0.192683 4.505786 11 8 0 3.305379 -0.399268 5.546590 12 1 0 4.995817 -0.092533 4.492076 13 1 0 5.119670 0.252741 2.192116 14 1 0 4.102058 0.503787 -0.083986 15 8 0 1.342485 0.328894 -0.410945 16 1 0 -0.271910 -0.970976 -0.400817 17 1 0 -0.674810 0.789234 -0.330517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429164 0.000000 3 C 2.239318 1.372537 0.000000 4 C 2.238158 2.258172 1.395215 0.000000 5 C 3.587935 3.567427 2.427095 1.376688 0.000000 6 C 4.538877 4.097980 2.743608 2.358884 1.398924 7 C 4.543734 3.688884 2.365159 2.742834 2.439168 8 C 3.580671 2.468280 1.367389 2.417373 2.856003 9 H 4.146745 2.817587 2.157131 3.412493 3.937554 10 C 5.948059 4.956390 3.722368 4.214808 3.771970 11 O 6.461281 5.285541 4.240432 5.025043 4.814178 12 H 6.711030 5.854814 4.545502 4.766487 4.016933 13 H 5.567587 5.181329 3.827438 3.347714 2.149181 14 H 4.128284 4.406255 3.410743 2.149386 1.081581 15 O 1.437932 2.311634 2.256940 1.363427 2.462448 16 H 1.094811 2.073219 2.892587 2.889337 4.153705 17 H 1.089938 2.067819 3.042017 3.036840 4.340435 6 7 8 9 10 6 C 0.000000 7 C 1.394859 0.000000 8 C 2.442930 1.411805 0.000000 9 H 3.420062 2.169042 1.081699 0.000000 10 C 2.471552 1.472359 2.497063 2.714014 0.000000 11 O 3.603849 2.384328 2.881858 2.612548 1.211738 12 H 2.618569 2.180664 3.455825 3.804704 1.109936 13 H 1.084077 2.141876 3.416001 4.302365 2.657507 14 H 2.176355 3.427281 3.937487 5.019083 4.647131 15 O 3.670054 4.090495 3.554353 4.413570 5.562250 16 H 5.104428 5.110283 4.149717 4.650805 6.481211 17 H 5.329153 5.336904 4.339864 4.821789 6.722795 11 12 13 14 15 11 O 0.000000 12 H 2.015854 0.000000 13 H 3.869013 2.329027 0.000000 14 H 5.757915 4.700504 2.505833 0.000000 15 O 6.314697 6.128951 4.587903 2.784373 0.000000 16 H 6.963871 7.242997 6.106548 4.626759 2.072688 17 H 7.196862 7.496060 6.342515 4.791735 2.070715 16 17 16 H 0.000000 17 H 1.807100 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.912051 -0.685873 0.087278 2 8 0 1.732995 -1.479529 -0.062547 3 6 0 0.676791 -0.604052 -0.019790 4 6 0 1.160976 0.704438 -0.013337 5 6 0 0.323641 1.797149 -0.002257 6 6 0 -1.049211 1.528462 0.006435 7 6 0 -1.539140 0.222484 0.001798 8 6 0 -0.661734 -0.883458 -0.013831 9 1 0 -1.054036 -1.891469 -0.023093 10 6 0 -2.995290 0.004879 0.012553 11 8 0 -3.536821 -1.079120 0.012683 12 1 0 -3.599775 0.935735 0.020604 13 1 0 -1.752124 2.353674 0.019093 14 1 0 0.712380 2.806455 -0.001173 15 8 0 2.524007 0.692476 -0.043966 16 1 0 3.340399 -0.844089 1.082314 17 1 0 3.623199 -0.935098 -0.700199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8829906 0.7503023 0.5979974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.8082043946 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 1.97D-06 NBF= 333 NBsUse= 332 1.00D-06 EigRej= 9.50D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000138 -0.000117 -0.000055 Ang= -0.02 deg. 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) = -534.268011844 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000351415 0.000047508 -0.000615896 2 8 0.000036542 -0.000109099 0.000314063 3 6 -0.000020312 0.000055039 -0.000258196 4 6 -0.000177001 -0.000000750 0.000102667 5 6 0.000127382 0.000004645 0.000109195 6 6 0.000021799 0.000022359 -0.000106851 7 6 -0.000086112 -0.000027516 0.000070084 8 6 0.000138613 0.000008660 0.000085580 9 1 -0.000014595 0.000002053 -0.000008961 10 6 0.000000706 0.000005383 -0.000043680 11 8 -0.000008794 0.000002340 0.000019224 12 1 0.000006952 -0.000004128 0.000009164 13 1 0.000000482 -0.000002390 -0.000001363 14 1 -0.000013663 -0.000005136 -0.000013153 15 8 0.000039935 -0.000073884 0.000040599 16 1 0.000122479 0.000190502 0.000169862 17 1 0.000177002 -0.000115586 0.000127660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615896 RMS 0.000137360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265528 RMS 0.000059165 Search for a local minimum. Step number 7 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 7 DE= -7.22D-06 DEPred=-5.55D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 3.6850D-01 2.2870D-01 Trust test= 1.30D+00 RLast= 7.62D-02 DXMaxT set to 2.29D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00123 0.01133 0.01780 0.02043 0.02106 Eigenvalues --- 0.02130 0.02201 0.02239 0.02248 0.02292 Eigenvalues --- 0.02357 0.07531 0.07624 0.10316 0.11668 Eigenvalues --- 0.11886 0.16000 0.16001 0.16010 0.16039 Eigenvalues --- 0.22023 0.22473 0.23528 0.24604 0.24920 Eigenvalues --- 0.25001 0.29980 0.31439 0.32601 0.33923 Eigenvalues --- 0.35480 0.35495 0.35777 0.35803 0.36835 Eigenvalues --- 0.40893 0.41309 0.42276 0.45561 0.46191 Eigenvalues --- 0.47985 0.48831 0.51092 0.54730 0.99133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.10535007D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.56166 -0.53869 -0.08057 0.05760 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00555458 RMS(Int)= 0.00003764 Iteration 2 RMS(Cart)= 0.00003640 RMS(Int)= 0.00002432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70073 0.00027 -0.00024 0.00083 0.00057 2.70130 R2 2.71730 -0.00000 0.00026 0.00002 0.00027 2.71757 R3 2.06889 -0.00026 -0.00044 -0.00046 -0.00090 2.06799 R4 2.05968 -0.00023 0.00026 -0.00035 -0.00008 2.05960 R5 2.59372 -0.00003 -0.00028 -0.00003 -0.00031 2.59341 R6 2.63657 -0.00013 -0.00010 -0.00022 -0.00030 2.63627 R7 2.58399 0.00011 -0.00013 0.00023 0.00010 2.58409 R8 2.60156 0.00011 -0.00006 0.00021 0.00015 2.60172 R9 2.57650 0.00000 -0.00043 0.00005 -0.00038 2.57613 R10 2.64358 -0.00007 0.00015 -0.00022 -0.00007 2.64352 R11 2.04389 0.00000 -0.00001 0.00001 0.00000 2.04389 R12 2.63590 0.00005 -0.00015 0.00015 0.00001 2.63591 R13 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R14 2.66792 -0.00006 0.00019 -0.00020 -0.00000 2.66792 R15 2.78236 -0.00001 -0.00004 -0.00007 -0.00011 2.78224 R16 2.04411 0.00000 -0.00002 0.00001 -0.00000 2.04411 R17 2.28985 0.00002 0.00002 0.00001 0.00004 2.28989 R18 2.09748 0.00001 0.00001 0.00001 0.00002 2.09750 A1 1.87561 -0.00008 0.00053 -0.00002 0.00040 1.87601 A2 1.91538 -0.00006 0.00039 -0.00088 -0.00046 1.91492 A3 1.91300 0.00001 0.00009 -0.00011 0.00001 1.91300 A4 1.90399 -0.00000 0.00020 -0.00031 -0.00008 1.90391 A5 1.90638 0.00004 -0.00034 0.00026 -0.00005 1.90632 A6 1.94801 0.00009 -0.00082 0.00102 0.00020 1.94821 A7 1.85186 -0.00004 0.00154 -0.00026 0.00116 1.85301 A8 1.90848 0.00006 0.00019 0.00026 0.00041 1.90889 A9 2.24347 -0.00003 -0.00024 -0.00011 -0.00032 2.24315 A10 2.13096 -0.00003 0.00009 -0.00015 -0.00005 2.13091 A11 2.13335 -0.00001 -0.00006 0.00001 -0.00004 2.13331 A12 1.91623 0.00003 0.00030 0.00009 0.00035 1.91657 A13 2.23343 -0.00003 -0.00022 -0.00010 -0.00028 2.23314 A14 2.03140 0.00003 0.00003 0.00009 0.00012 2.03152 A15 2.12009 -0.00004 0.00003 -0.00017 -0.00014 2.11995 A16 2.13169 0.00000 -0.00006 0.00008 0.00002 2.13171 A17 2.12292 -0.00002 -0.00000 -0.00008 -0.00008 2.12284 A18 2.08310 0.00001 -0.00005 0.00004 -0.00001 2.08308 A19 2.07716 0.00001 0.00005 0.00004 0.00009 2.07726 A20 2.11202 -0.00001 -0.00006 -0.00001 -0.00007 2.11196 A21 2.07799 0.00001 0.00007 -0.00001 0.00005 2.07804 A22 2.09317 0.00001 -0.00001 0.00002 0.00001 2.09319 A23 2.03570 0.00004 -0.00001 0.00013 0.00011 2.03582 A24 2.14766 -0.00004 0.00008 -0.00020 -0.00012 2.14754 A25 2.09982 -0.00000 -0.00007 0.00007 0.00000 2.09982 A26 2.18242 -0.00000 0.00008 -0.00007 0.00001 2.18243 A27 1.99843 0.00001 -0.00003 0.00006 0.00003 1.99847 A28 2.10233 -0.00001 -0.00005 0.00001 -0.00004 2.10229 A29 1.85058 0.00003 0.00134 0.00001 0.00124 1.85181 D1 -0.19282 0.00005 0.01581 0.00039 0.01620 -0.17662 D2 1.87545 -0.00003 0.01658 -0.00048 0.01608 1.89153 D3 -2.26262 0.00005 0.01587 0.00015 0.01603 -2.24659 D4 0.18948 -0.00005 -0.01563 -0.00031 -0.01594 0.17354 D5 -1.88612 0.00007 -0.01651 0.00092 -0.01557 -1.90169 D6 2.26354 -0.00006 -0.01541 -0.00031 -0.01573 2.24780 D7 0.12448 -0.00003 -0.01007 -0.00030 -0.01039 0.11409 D8 -3.04241 -0.00003 -0.00821 -0.00025 -0.00847 -3.05087 D9 3.11679 0.00000 0.00173 0.00023 0.00197 3.11876 D10 -0.00585 -0.00000 0.00036 0.00009 0.00045 -0.00541 D11 -0.00145 0.00000 0.00002 0.00018 0.00020 -0.00124 D12 -3.12409 -0.00000 -0.00136 0.00004 -0.00132 -3.12541 D13 -3.11543 -0.00000 -0.00191 -0.00012 -0.00203 -3.11746 D14 0.02331 -0.00000 -0.00167 -0.00013 -0.00181 0.02150 D15 -0.00201 -0.00000 0.00017 -0.00006 0.00011 -0.00190 D16 3.13673 -0.00000 0.00040 -0.00007 0.00033 3.13707 D17 0.00334 -0.00000 -0.00015 -0.00019 -0.00034 0.00300 D18 -3.13745 -0.00001 -0.00025 -0.00020 -0.00044 -3.13789 D19 3.12232 0.00001 0.00150 -0.00002 0.00149 3.12381 D20 -0.01847 0.00000 0.00141 -0.00003 0.00138 -0.01709 D21 -0.11462 0.00002 0.00949 0.00011 0.00961 -0.10501 D22 3.04730 0.00001 0.00801 -0.00004 0.00798 3.05527 D23 -0.00183 -0.00000 0.00009 0.00008 0.00017 -0.00166 D24 3.13759 -0.00000 0.00033 -0.00001 0.00033 3.13792 D25 3.13895 0.00000 0.00019 0.00009 0.00028 3.13922 D26 -0.00481 0.00000 0.00043 0.00000 0.00043 -0.00438 D27 -0.00157 0.00000 0.00010 0.00004 0.00014 -0.00144 D28 3.14073 0.00000 0.00009 0.00007 0.00016 3.14089 D29 -3.14100 0.00000 -0.00015 0.00012 -0.00002 -3.14102 D30 0.00130 0.00000 -0.00015 0.00015 0.00000 0.00131 D31 0.00345 0.00000 -0.00022 -0.00005 -0.00027 0.00318 D32 -3.13537 -0.00000 -0.00045 -0.00003 -0.00049 -3.13586 D33 -3.13886 -0.00000 -0.00021 -0.00008 -0.00030 -3.13916 D34 0.00550 -0.00000 -0.00045 -0.00007 -0.00051 0.00499 D35 -3.13872 -0.00001 -0.00034 -0.00020 -0.00053 -3.13926 D36 0.00322 -0.00000 0.00001 -0.00051 -0.00051 0.00272 D37 0.00358 -0.00000 -0.00034 -0.00017 -0.00051 0.00307 D38 -3.13767 -0.00000 -0.00000 -0.00048 -0.00048 -3.13815 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.020735 0.001800 NO RMS Displacement 0.005552 0.001200 NO Predicted change in Energy=-1.555121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003848 0.008212 0.006206 2 8 0 0.003825 -0.057575 1.434157 3 6 0 1.320917 -0.024264 1.818303 4 6 0 2.123080 0.208384 0.700902 5 6 0 3.492508 0.318723 0.790260 6 6 0 4.045507 0.181146 2.067818 7 6 0 3.248703 -0.053086 3.188479 8 6 0 1.845540 -0.158888 3.073908 9 1 0 1.237929 -0.335414 3.951241 10 6 0 3.890510 -0.189613 4.506473 11 8 0 3.305326 -0.395887 5.547324 12 1 0 4.995681 -0.087615 4.493118 13 1 0 5.119745 0.256133 2.192752 14 1 0 4.102310 0.502595 -0.083897 15 8 0 1.343801 0.320803 -0.411966 16 1 0 -0.282883 -0.963212 -0.408143 17 1 0 -0.668849 0.799838 -0.323453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429466 0.000000 3 C 2.240407 1.372373 0.000000 4 C 2.239156 2.258238 1.395054 0.000000 5 C 3.589137 3.567507 2.426998 1.376769 0.000000 6 C 4.540392 4.098012 2.743691 2.359010 1.398889 7 C 4.545296 3.688753 2.365285 2.742888 2.439086 8 C 3.581976 2.467987 1.367441 2.417245 2.855812 9 H 4.147811 2.817076 2.157110 3.412317 3.937363 10 C 5.949596 4.956096 3.722420 4.214805 3.771877 11 O 6.462744 5.285121 4.240469 5.025003 4.814080 12 H 6.712672 5.854636 4.545606 4.766587 4.016939 13 H 5.569099 5.181362 3.827523 3.347820 2.149140 14 H 4.129156 4.406343 3.410586 2.149377 1.081581 15 O 1.438074 2.312332 2.256922 1.363228 2.462172 16 H 1.094333 2.072788 2.900148 2.896770 4.163304 17 H 1.089893 2.068053 3.037340 3.032159 4.334595 6 7 8 9 10 6 C 0.000000 7 C 1.394863 0.000000 8 C 2.442886 1.411803 0.000000 9 H 3.420031 2.169039 1.081696 0.000000 10 C 2.471543 1.472299 2.497017 2.713988 0.000000 11 O 3.603858 2.384296 2.881828 2.612522 1.211759 12 H 2.618615 2.180643 3.455810 3.804699 1.109948 13 H 1.084076 2.141935 3.416006 4.302408 2.657633 14 H 2.176335 3.427225 3.937296 5.018892 4.647097 15 O 3.669884 4.090434 3.554316 4.413548 5.562131 16 H 5.116141 5.122121 4.159543 4.659531 6.493775 17 H 5.322227 5.329949 4.333978 4.816389 6.715278 11 12 13 14 15 11 O 0.000000 12 H 2.015857 0.000000 13 H 3.869160 2.329214 0.000000 14 H 5.757873 4.700587 2.505802 0.000000 15 O 6.314615 6.128856 4.587645 2.783891 0.000000 16 H 6.976008 7.256188 6.118811 4.635045 2.072392 17 H 7.189565 7.488246 6.335197 4.786408 2.070766 16 17 16 H 0.000000 17 H 1.806790 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913539 -0.685970 0.079824 2 8 0 1.732631 -1.479718 -0.057269 3 6 0 0.676771 -0.603919 -0.017968 4 6 0 1.160808 0.704458 -0.012188 5 6 0 0.323303 1.797149 -0.002075 6 6 0 -1.049523 1.528493 0.005921 7 6 0 -1.539364 0.222476 0.001755 8 6 0 -0.661803 -0.883359 -0.012502 9 1 0 -1.053961 -1.891430 -0.020957 10 6 0 -2.995437 0.004710 0.011524 11 8 0 -3.536858 -1.079367 0.011411 12 1 0 -3.600074 0.935485 0.019011 13 1 0 -1.752423 2.353730 0.017498 14 1 0 0.712075 2.806442 -0.001096 15 8 0 2.523696 0.693024 -0.040404 16 1 0 3.354793 -0.848238 1.068018 17 1 0 3.614075 -0.931736 -0.718120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8831362 0.7502148 0.5978950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.7876347261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 NBsUse= 332 1.00D-06 EigRej= 9.45D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 -0.000064 -0.000035 Ang= -0.01 deg. 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) = -534.268013929 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000117976 -0.000003980 -0.000400104 2 8 0.000008944 -0.000037832 0.000249779 3 6 -0.000022718 0.000034431 -0.000172538 4 6 -0.000075125 -0.000013958 0.000108392 5 6 0.000085196 0.000000843 0.000077156 6 6 0.000016164 0.000015140 -0.000098202 7 6 -0.000091583 -0.000022896 0.000050561 8 6 0.000122433 0.000006114 0.000064142 9 1 -0.000012640 0.000001847 -0.000006789 10 6 0.000006234 0.000007238 -0.000018742 11 8 -0.000003154 -0.000000754 0.000012918 12 1 0.000000719 -0.000004196 0.000005310 13 1 -0.000001003 -0.000002350 0.000003139 14 1 -0.000011451 -0.000001561 -0.000011391 15 8 -0.000028554 -0.000008883 -0.000004858 16 1 0.000045570 0.000056134 0.000072325 17 1 0.000078945 -0.000025337 0.000068901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400104 RMS 0.000084608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216736 RMS 0.000035810 Search for a local minimum. Step number 8 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 7 8 DE= -2.08D-06 DEPred=-1.56D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 3.8463D-01 1.3019D-01 Trust test= 1.34D+00 RLast= 4.34D-02 DXMaxT set to 2.29D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.01132 0.01779 0.02043 0.02105 Eigenvalues --- 0.02130 0.02201 0.02238 0.02247 0.02290 Eigenvalues --- 0.02358 0.07576 0.07647 0.10114 0.11608 Eigenvalues --- 0.11885 0.15999 0.16000 0.16009 0.16024 Eigenvalues --- 0.22026 0.22441 0.23509 0.24606 0.24918 Eigenvalues --- 0.25004 0.29101 0.31441 0.32601 0.33788 Eigenvalues --- 0.35474 0.35495 0.35776 0.35803 0.37026 Eigenvalues --- 0.38643 0.41162 0.42120 0.45088 0.46256 Eigenvalues --- 0.47953 0.48719 0.50486 0.54636 0.99122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.55312634D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.57705 -0.40525 -0.39968 0.22788 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00343956 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70130 0.00022 0.00043 0.00050 0.00093 2.70223 R2 2.71757 -0.00002 0.00014 -0.00004 0.00010 2.71767 R3 2.06799 -0.00009 -0.00078 0.00025 -0.00052 2.06747 R4 2.05960 -0.00009 -0.00028 0.00022 -0.00006 2.05954 R5 2.59341 -0.00001 -0.00019 -0.00003 -0.00022 2.59319 R6 2.63627 -0.00008 -0.00026 -0.00006 -0.00032 2.63595 R7 2.58409 0.00008 0.00010 0.00010 0.00019 2.58428 R8 2.60172 0.00006 0.00013 0.00004 0.00017 2.60189 R9 2.57613 0.00005 -0.00023 0.00012 -0.00011 2.57601 R10 2.64352 -0.00006 -0.00006 -0.00010 -0.00016 2.64336 R11 2.04389 0.00000 0.00000 0.00001 0.00001 2.04390 R12 2.63591 0.00005 0.00003 0.00009 0.00012 2.63603 R13 2.04861 -0.00000 -0.00000 -0.00000 -0.00001 2.04860 R14 2.66792 -0.00006 -0.00001 -0.00013 -0.00015 2.66777 R15 2.78224 0.00000 -0.00005 0.00000 -0.00005 2.78219 R16 2.04411 0.00000 -0.00000 0.00001 0.00000 2.04411 R17 2.28989 0.00001 0.00003 0.00000 0.00003 2.28993 R18 2.09750 0.00000 0.00002 -0.00001 0.00001 2.09750 A1 1.87601 -0.00005 0.00011 0.00005 0.00014 1.87615 A2 1.91492 -0.00002 -0.00025 -0.00010 -0.00034 1.91458 A3 1.91300 -0.00001 -0.00008 -0.00025 -0.00033 1.91268 A4 1.90391 0.00002 0.00000 0.00017 0.00017 1.90408 A5 1.90632 0.00001 -0.00010 -0.00007 -0.00017 1.90615 A6 1.94821 0.00005 0.00031 0.00020 0.00051 1.94872 A7 1.85301 -0.00003 0.00074 -0.00019 0.00054 1.85355 A8 1.90889 0.00004 0.00023 0.00014 0.00036 1.90925 A9 2.24315 -0.00002 -0.00017 -0.00006 -0.00023 2.24293 A10 2.13091 -0.00002 -0.00003 -0.00008 -0.00011 2.13080 A11 2.13331 0.00000 -0.00003 0.00004 0.00001 2.13332 A12 1.91657 0.00002 0.00020 0.00006 0.00025 1.91682 A13 2.23314 -0.00002 -0.00015 -0.00010 -0.00024 2.23290 A14 2.03152 0.00002 0.00009 0.00001 0.00010 2.03162 A15 2.11995 -0.00002 -0.00012 -0.00008 -0.00020 2.11976 A16 2.13171 0.00001 0.00002 0.00007 0.00010 2.13181 A17 2.12284 -0.00001 -0.00006 -0.00001 -0.00007 2.12277 A18 2.08308 0.00001 -0.00001 0.00005 0.00004 2.08312 A19 2.07726 0.00000 0.00007 -0.00004 0.00003 2.07729 A20 2.11196 -0.00001 -0.00006 -0.00000 -0.00007 2.11189 A21 2.07804 -0.00000 0.00005 -0.00004 0.00002 2.07806 A22 2.09319 0.00001 0.00001 0.00004 0.00005 2.09323 A23 2.03582 0.00002 0.00009 0.00005 0.00014 2.03596 A24 2.14754 -0.00003 -0.00010 -0.00010 -0.00019 2.14735 A25 2.09982 0.00000 0.00000 0.00005 0.00005 2.09987 A26 2.18243 0.00000 0.00005 -0.00003 0.00002 2.18245 A27 1.99847 0.00001 0.00004 -0.00001 0.00003 1.99850 A28 2.10229 -0.00001 -0.00009 0.00004 -0.00006 2.10223 A29 1.85181 0.00002 0.00081 -0.00007 0.00073 1.85254 D1 -0.17662 0.00001 0.01003 -0.00006 0.00996 -0.16665 D2 1.89153 -0.00001 0.00996 0.00011 0.01006 1.90159 D3 -2.24659 0.00003 0.01013 0.00013 0.01027 -2.23632 D4 0.17354 -0.00001 -0.00984 0.00012 -0.00972 0.16382 D5 -1.90169 0.00003 -0.00961 0.00013 -0.00948 -1.91117 D6 2.24780 -0.00005 -0.00994 -0.00018 -0.01012 2.23768 D7 0.11409 -0.00001 -0.00644 -0.00003 -0.00648 0.10762 D8 -3.05087 -0.00001 -0.00527 0.00005 -0.00522 -3.05609 D9 3.11876 0.00000 0.00124 0.00010 0.00134 3.12010 D10 -0.00541 -0.00000 0.00031 0.00010 0.00041 -0.00500 D11 -0.00124 0.00000 0.00016 0.00002 0.00018 -0.00107 D12 -3.12541 0.00000 -0.00077 0.00002 -0.00075 -3.12616 D13 -3.11746 -0.00000 -0.00130 -0.00015 -0.00145 -3.11891 D14 0.02150 -0.00000 -0.00111 -0.00014 -0.00125 0.02026 D15 -0.00190 -0.00000 0.00001 -0.00005 -0.00004 -0.00194 D16 3.13707 -0.00000 0.00020 -0.00004 0.00016 3.13723 D17 0.00300 0.00000 -0.00019 0.00004 -0.00015 0.00285 D18 -3.13789 -0.00000 -0.00029 0.00000 -0.00029 -3.13818 D19 3.12381 0.00000 0.00092 0.00004 0.00096 3.12477 D20 -0.01709 0.00000 0.00083 0.00000 0.00083 -0.01626 D21 -0.10501 -0.00000 0.00590 -0.00015 0.00576 -0.09925 D22 3.05527 -0.00001 0.00490 -0.00015 0.00476 3.06004 D23 -0.00166 -0.00000 0.00007 -0.00006 0.00000 -0.00166 D24 3.13792 -0.00000 0.00019 -0.00004 0.00015 3.13807 D25 3.13922 0.00000 0.00016 -0.00003 0.00014 3.13936 D26 -0.00438 0.00000 0.00028 0.00000 0.00028 -0.00410 D27 -0.00144 0.00000 0.00010 0.00003 0.00013 -0.00130 D28 3.14089 0.00000 0.00012 0.00008 0.00020 3.14109 D29 -3.14102 0.00000 -0.00002 0.00000 -0.00002 -3.14104 D30 0.00131 0.00000 -0.00000 0.00005 0.00005 0.00136 D31 0.00318 0.00000 -0.00014 0.00003 -0.00011 0.00307 D32 -3.13586 0.00000 -0.00032 0.00002 -0.00030 -3.13616 D33 -3.13916 0.00000 -0.00015 -0.00002 -0.00018 -3.13933 D34 0.00499 -0.00000 -0.00034 -0.00003 -0.00037 0.00462 D35 -3.13926 -0.00000 -0.00045 0.00002 -0.00044 -3.13969 D36 0.00272 -0.00000 -0.00031 -0.00017 -0.00048 0.00223 D37 0.00307 -0.00000 -0.00044 0.00007 -0.00037 0.00270 D38 -3.13815 -0.00000 -0.00030 -0.00012 -0.00042 -3.13856 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.012678 0.001800 NO RMS Displacement 0.003439 0.001200 NO Predicted change in Energy=-4.199677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003295 0.009012 0.005672 2 8 0 0.004434 -0.063968 1.433765 3 6 0 1.321299 -0.027187 1.817955 4 6 0 2.123341 0.205947 0.700777 5 6 0 3.492710 0.317927 0.790390 6 6 0 4.045671 0.181695 2.068017 7 6 0 3.248879 -0.052879 3.188696 8 6 0 1.845961 -0.160511 3.073794 9 1 0 1.238299 -0.337554 3.950990 10 6 0 3.890524 -0.187707 4.506914 11 8 0 3.305327 -0.393659 5.547842 12 1 0 4.995610 -0.084744 4.493736 13 1 0 5.119785 0.258142 2.193110 14 1 0 4.102337 0.501923 -0.083869 15 8 0 1.344582 0.315909 -0.412627 16 1 0 -0.289592 -0.958501 -0.412771 17 1 0 -0.664962 0.806434 -0.318908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429957 0.000000 3 C 2.241164 1.372257 0.000000 4 C 2.239766 2.258294 1.394886 0.000000 5 C 3.589879 3.567611 2.426936 1.376860 0.000000 6 C 4.541354 4.098076 2.743787 2.359086 1.398805 7 C 4.546350 3.688676 2.365409 2.742912 2.439021 8 C 3.582950 2.467840 1.367544 2.417114 2.855630 9 H 4.148599 2.816681 2.157094 3.412121 3.937184 10 C 5.950666 4.955931 3.722524 4.214804 3.771800 11 O 6.463839 5.284905 4.240605 5.025003 4.814023 12 H 6.713771 5.854544 4.545731 4.766651 4.016917 13 H 5.570048 5.181426 3.827617 3.347904 2.149086 14 H 4.129543 4.406387 3.410434 2.149347 1.081585 15 O 1.438128 2.312891 2.256934 1.363168 2.462054 16 H 1.094055 2.072760 2.904901 2.901409 4.169253 17 H 1.089863 2.068225 3.034195 3.029022 4.330753 6 7 8 9 10 6 C 0.000000 7 C 1.394928 0.000000 8 C 2.442830 1.411725 0.000000 9 H 3.420022 2.169001 1.081698 0.000000 10 C 2.471588 1.472272 2.496961 2.714002 0.000000 11 O 3.603932 2.384300 2.881844 2.612603 1.211776 12 H 2.618680 2.180644 3.455758 3.804717 1.109950 13 H 1.084073 2.142012 3.415963 4.302433 2.657735 14 H 2.176320 3.427226 3.937116 5.018717 4.647122 15 O 3.669808 4.090462 3.554361 4.413554 5.562134 16 H 5.123364 5.129473 4.165754 4.665022 6.501599 17 H 5.317685 5.325397 4.330143 4.812809 6.710389 11 12 13 14 15 11 O 0.000000 12 H 2.015843 0.000000 13 H 3.869280 2.329349 0.000000 14 H 5.757904 4.700700 2.505846 0.000000 15 O 6.314681 6.128859 4.587522 2.783504 0.000000 16 H 6.983652 7.264338 6.126353 4.640048 2.072353 17 H 7.184857 7.483168 6.330416 4.782793 2.070668 16 17 16 H 0.000000 17 H 1.806851 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914564 -0.685921 0.075326 2 8 0 1.732359 -1.479939 -0.053914 3 6 0 0.676802 -0.603859 -0.016876 4 6 0 1.160701 0.704392 -0.011534 5 6 0 0.323081 1.797116 -0.001994 6 6 0 -1.049676 1.528541 0.005686 7 6 0 -1.539507 0.222450 0.001776 8 6 0 -0.661888 -0.883250 -0.011730 9 1 0 -1.053899 -1.891383 -0.019710 10 6 0 -2.995548 0.004630 0.010933 11 8 0 -3.536957 -1.079472 0.010536 12 1 0 -3.600258 0.935362 0.018271 13 1 0 -1.752573 2.353786 0.016667 14 1 0 0.712002 2.806357 -0.001088 15 8 0 2.523561 0.693359 -0.038323 16 1 0 3.363717 -0.850717 1.059227 17 1 0 3.608137 -0.929583 -0.729278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832124 0.7501377 0.5978200 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.7676124189 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000043 -0.000040 -0.000017 Ang= -0.01 deg. 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) = -534.268014459 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000039129 0.000020095 -0.000115608 2 8 -0.000001000 -0.000010506 0.000075758 3 6 -0.000023056 0.000009659 -0.000060095 4 6 0.000017746 -0.000007127 0.000068553 5 6 0.000022232 -0.000005133 0.000019767 6 6 0.000008962 0.000007634 -0.000039433 7 6 -0.000047598 -0.000005510 0.000014274 8 6 0.000052669 -0.000000931 0.000021733 9 1 -0.000006517 0.000001269 -0.000002589 10 6 0.000006347 -0.000001784 0.000003833 11 8 0.000000922 0.000001045 -0.000001140 12 1 -0.000001619 -0.000000619 0.000000487 13 1 -0.000000729 -0.000001520 0.000004161 14 1 -0.000004163 0.000000412 -0.000004067 15 8 -0.000066592 -0.000007094 -0.000012477 16 1 0.000002264 0.000001285 0.000016211 17 1 0.000001004 -0.000001175 0.000010632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115608 RMS 0.000029372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065752 RMS 0.000012481 Search for a local minimum. Step number 9 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 7 8 9 DE= -5.30D-07 DEPred=-4.20D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.70D-02 DXMaxT set to 2.29D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00082 0.01130 0.01778 0.02041 0.02103 Eigenvalues --- 0.02130 0.02201 0.02239 0.02247 0.02287 Eigenvalues --- 0.02358 0.07566 0.07680 0.09530 0.11441 Eigenvalues --- 0.11883 0.15884 0.16000 0.16003 0.16024 Eigenvalues --- 0.22027 0.22268 0.23320 0.24341 0.24854 Eigenvalues --- 0.25000 0.26700 0.31413 0.32599 0.33591 Eigenvalues --- 0.35372 0.35493 0.35590 0.35784 0.35822 Eigenvalues --- 0.37424 0.41151 0.42081 0.44652 0.46274 Eigenvalues --- 0.47746 0.48806 0.50273 0.53945 0.99121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.87309374D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.05084 -0.05084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017294 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70223 0.00007 0.00005 0.00022 0.00026 2.70249 R2 2.71767 -0.00004 0.00001 -0.00011 -0.00011 2.71756 R3 2.06747 -0.00001 -0.00003 -0.00002 -0.00005 2.06741 R4 2.05954 -0.00000 -0.00000 -0.00001 -0.00002 2.05953 R5 2.59319 -0.00001 -0.00001 -0.00002 -0.00003 2.59315 R6 2.63595 -0.00002 -0.00002 -0.00006 -0.00008 2.63587 R7 2.58428 0.00003 0.00001 0.00006 0.00007 2.58435 R8 2.60189 0.00001 0.00001 0.00002 0.00003 2.60192 R9 2.57601 0.00005 -0.00001 0.00009 0.00008 2.57609 R10 2.64336 -0.00002 -0.00001 -0.00005 -0.00006 2.64330 R11 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 R12 2.63603 0.00002 0.00001 0.00006 0.00006 2.63609 R13 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R14 2.66777 -0.00003 -0.00001 -0.00007 -0.00007 2.66770 R15 2.78219 0.00001 -0.00000 0.00001 0.00001 2.78220 R16 2.04411 0.00000 0.00000 0.00000 0.00000 2.04412 R17 2.28993 -0.00000 0.00000 -0.00000 -0.00000 2.28993 R18 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A1 1.87615 -0.00001 0.00001 0.00000 0.00001 1.87616 A2 1.91458 -0.00001 -0.00002 -0.00015 -0.00017 1.91441 A3 1.91268 -0.00001 -0.00002 -0.00006 -0.00008 1.91260 A4 1.90408 0.00001 0.00001 0.00005 0.00005 1.90414 A5 1.90615 0.00001 -0.00001 0.00008 0.00007 1.90622 A6 1.94872 0.00001 0.00003 0.00009 0.00012 1.94884 A7 1.85355 -0.00001 0.00003 -0.00007 -0.00004 1.85351 A8 1.90925 0.00001 0.00002 0.00007 0.00009 1.90934 A9 2.24293 -0.00000 -0.00001 -0.00001 -0.00002 2.24290 A10 2.13080 -0.00001 -0.00001 -0.00006 -0.00006 2.13073 A11 2.13332 0.00001 0.00000 0.00005 0.00005 2.13337 A12 1.91682 -0.00001 0.00001 -0.00002 -0.00001 1.91682 A13 2.23290 -0.00001 -0.00001 -0.00003 -0.00004 2.23286 A14 2.03162 -0.00000 0.00000 -0.00000 0.00000 2.03162 A15 2.11976 -0.00001 -0.00001 -0.00004 -0.00005 2.11971 A16 2.13181 0.00001 0.00001 0.00005 0.00005 2.13186 A17 2.12277 -0.00000 -0.00000 -0.00002 -0.00002 2.12275 A18 2.08312 0.00001 0.00000 0.00004 0.00004 2.08316 A19 2.07729 -0.00000 0.00000 -0.00002 -0.00002 2.07727 A20 2.11189 0.00000 -0.00000 0.00000 -0.00000 2.11189 A21 2.07806 -0.00001 0.00000 -0.00003 -0.00003 2.07803 A22 2.09323 0.00001 0.00000 0.00003 0.00003 2.09326 A23 2.03596 0.00001 0.00001 0.00003 0.00004 2.03600 A24 2.14735 -0.00001 -0.00001 -0.00006 -0.00007 2.14728 A25 2.09987 0.00000 0.00000 0.00003 0.00003 2.09991 A26 2.18245 0.00000 0.00000 0.00000 0.00000 2.18245 A27 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A28 2.10223 -0.00000 -0.00000 -0.00000 -0.00001 2.10223 A29 1.85254 0.00001 0.00004 0.00002 0.00006 1.85260 D1 -0.16665 0.00000 0.00051 0.00004 0.00054 -0.16611 D2 1.90159 0.00000 0.00051 0.00001 0.00052 1.90211 D3 -2.23632 -0.00000 0.00052 -0.00003 0.00050 -2.23583 D4 0.16382 -0.00000 -0.00049 -0.00001 -0.00050 0.16332 D5 -1.91117 0.00001 -0.00048 0.00015 -0.00033 -1.91151 D6 2.23768 -0.00001 -0.00051 -0.00004 -0.00056 2.23713 D7 0.10762 -0.00000 -0.00033 -0.00005 -0.00038 0.10724 D8 -3.05609 -0.00000 -0.00027 -0.00002 -0.00028 -3.05638 D9 3.12010 0.00000 0.00007 0.00006 0.00012 3.12022 D10 -0.00500 -0.00000 0.00002 0.00004 0.00006 -0.00494 D11 -0.00107 -0.00000 0.00001 0.00002 0.00003 -0.00103 D12 -3.12616 -0.00000 -0.00004 0.00001 -0.00003 -3.12619 D13 -3.11891 -0.00000 -0.00007 -0.00003 -0.00010 -3.11900 D14 0.02026 -0.00000 -0.00006 -0.00006 -0.00012 0.02013 D15 -0.00194 0.00000 -0.00000 0.00001 0.00001 -0.00192 D16 3.13723 -0.00000 0.00001 -0.00002 -0.00001 3.13721 D17 0.00285 -0.00000 -0.00001 -0.00004 -0.00005 0.00280 D18 -3.13818 -0.00000 -0.00001 -0.00001 -0.00002 -3.13820 D19 3.12477 0.00000 0.00005 -0.00003 0.00002 3.12479 D20 -0.01626 0.00000 0.00004 0.00001 0.00005 -0.01621 D21 -0.09925 -0.00000 0.00029 -0.00003 0.00027 -0.09898 D22 3.06004 -0.00000 0.00024 -0.00004 0.00020 3.06024 D23 -0.00166 0.00000 0.00000 0.00003 0.00003 -0.00163 D24 3.13807 0.00000 0.00001 0.00002 0.00003 3.13809 D25 3.13936 0.00000 0.00001 -0.00001 -0.00000 3.13936 D26 -0.00410 -0.00000 0.00001 -0.00002 -0.00001 -0.00410 D27 -0.00130 -0.00000 0.00001 0.00001 0.00001 -0.00129 D28 3.14109 -0.00000 0.00001 0.00000 0.00001 3.14110 D29 -3.14104 0.00000 -0.00000 0.00002 0.00002 -3.14102 D30 0.00136 0.00000 0.00000 0.00001 0.00002 0.00137 D31 0.00307 -0.00000 -0.00001 -0.00003 -0.00003 0.00304 D32 -3.13616 0.00000 -0.00002 0.00001 -0.00001 -3.13617 D33 -3.13933 -0.00000 -0.00001 -0.00002 -0.00003 -3.13937 D34 0.00462 0.00000 -0.00002 0.00001 -0.00001 0.00461 D35 -3.13969 -0.00000 -0.00002 -0.00004 -0.00006 -3.13976 D36 0.00223 0.00000 -0.00002 -0.00004 -0.00007 0.00217 D37 0.00270 -0.00000 -0.00002 -0.00004 -0.00006 0.00263 D38 -3.13856 0.00000 -0.00002 -0.00005 -0.00007 -3.13863 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-2.436592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.4381 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3723 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3675 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3632 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! 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) 1.4117 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4723 -DE/DX = 0.0 ! ! 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) 107.4956 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.6973 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5883 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.096 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2144 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.6535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2006 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.3919 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.5102 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0857 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2304 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.826 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.9358 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.4032 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.4532 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.1436 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.626 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.3541 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.0198 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0024 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0641 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9334 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.6519 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.034 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3139 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.0452 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.5057 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.4491 -DE/DX = 0.0 ! ! A29 A(1,15,4) 106.1428 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -9.5486 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 108.9531 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -128.1318 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 9.3862 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -109.5022 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 128.2099 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 6.166 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -175.1012 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 178.7686 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) -0.2863 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.0611 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) -179.116 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) -178.7001 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 1.1606 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.1109 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.7498 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1632 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -179.8043 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 179.0359 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) -0.9316 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) -5.6864 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 175.3273 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0952 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.7981 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.872 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.2347 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0747 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9714 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9684 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.0777 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.1759 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.6888 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.8705 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.2647 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) -179.8911 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 0.1279 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 0.1545 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -179.8265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003295 0.009012 0.005672 2 8 0 0.004434 -0.063968 1.433765 3 6 0 1.321299 -0.027187 1.817955 4 6 0 2.123341 0.205947 0.700777 5 6 0 3.492710 0.317927 0.790390 6 6 0 4.045671 0.181695 2.068017 7 6 0 3.248879 -0.052879 3.188696 8 6 0 1.845961 -0.160511 3.073794 9 1 0 1.238299 -0.337554 3.950990 10 6 0 3.890524 -0.187707 4.506914 11 8 0 3.305327 -0.393659 5.547842 12 1 0 4.995610 -0.084744 4.493736 13 1 0 5.119785 0.258142 2.193110 14 1 0 4.102337 0.501923 -0.083869 15 8 0 1.344582 0.315909 -0.412627 16 1 0 -0.289592 -0.958501 -0.412771 17 1 0 -0.664962 0.806434 -0.318908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429957 0.000000 3 C 2.241164 1.372257 0.000000 4 C 2.239766 2.258294 1.394886 0.000000 5 C 3.589879 3.567611 2.426936 1.376860 0.000000 6 C 4.541354 4.098076 2.743787 2.359086 1.398805 7 C 4.546350 3.688676 2.365409 2.742912 2.439021 8 C 3.582950 2.467840 1.367544 2.417114 2.855630 9 H 4.148599 2.816681 2.157094 3.412121 3.937184 10 C 5.950666 4.955931 3.722524 4.214804 3.771800 11 O 6.463839 5.284905 4.240605 5.025003 4.814023 12 H 6.713771 5.854544 4.545731 4.766651 4.016917 13 H 5.570048 5.181426 3.827617 3.347904 2.149086 14 H 4.129543 4.406387 3.410434 2.149347 1.081585 15 O 1.438128 2.312891 2.256934 1.363168 2.462054 16 H 1.094055 2.072760 2.904901 2.901409 4.169253 17 H 1.089863 2.068225 3.034195 3.029022 4.330753 6 7 8 9 10 6 C 0.000000 7 C 1.394928 0.000000 8 C 2.442830 1.411725 0.000000 9 H 3.420022 2.169001 1.081698 0.000000 10 C 2.471588 1.472272 2.496961 2.714002 0.000000 11 O 3.603932 2.384300 2.881844 2.612603 1.211776 12 H 2.618680 2.180644 3.455758 3.804717 1.109950 13 H 1.084073 2.142012 3.415963 4.302433 2.657735 14 H 2.176320 3.427226 3.937116 5.018717 4.647122 15 O 3.669808 4.090462 3.554361 4.413554 5.562134 16 H 5.123364 5.129473 4.165754 4.665022 6.501599 17 H 5.317685 5.325397 4.330143 4.812809 6.710389 11 12 13 14 15 11 O 0.000000 12 H 2.015843 0.000000 13 H 3.869280 2.329349 0.000000 14 H 5.757904 4.700700 2.505846 0.000000 15 O 6.314681 6.128859 4.587522 2.783504 0.000000 16 H 6.983652 7.264338 6.126353 4.640048 2.072353 17 H 7.184857 7.483168 6.330416 4.782793 2.070668 16 17 16 H 0.000000 17 H 1.806851 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914564 -0.685921 0.075326 2 8 0 1.732359 -1.479939 -0.053914 3 6 0 0.676802 -0.603859 -0.016876 4 6 0 1.160701 0.704392 -0.011534 5 6 0 0.323081 1.797116 -0.001994 6 6 0 -1.049676 1.528541 0.005686 7 6 0 -1.539507 0.222450 0.001776 8 6 0 -0.661888 -0.883250 -0.011730 9 1 0 -1.053899 -1.891383 -0.019710 10 6 0 -2.995548 0.004630 0.010933 11 8 0 -3.536957 -1.079472 0.010536 12 1 0 -3.600258 0.935362 0.018271 13 1 0 -1.752573 2.353786 0.016667 14 1 0 0.712002 2.806357 -0.001088 15 8 0 2.523561 0.693359 -0.038323 16 1 0 3.363717 -0.850717 1.059227 17 1 0 3.608137 -0.929583 -0.729278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832124 0.7501377 0.5978200 ********************************************************************** 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 -- -19.19480 -19.18914 -19.11898 -10.31120 -10.26213 Alpha occ. eigenvalues -- -10.25956 -10.25565 -10.20194 -10.20054 -10.19743 Alpha occ. eigenvalues -- -10.19623 -1.15391 -1.06290 -1.04866 -0.88903 Alpha occ. eigenvalues -- -0.79573 -0.78137 -0.71385 -0.66205 -0.64976 Alpha occ. eigenvalues -- -0.60078 -0.55162 -0.54656 -0.54175 -0.51146 Alpha occ. eigenvalues -- -0.46856 -0.46459 -0.45780 -0.42804 -0.42752 Alpha occ. eigenvalues -- -0.41519 -0.40949 -0.40004 -0.39387 -0.37615 Alpha occ. eigenvalues -- -0.33624 -0.27320 -0.26452 -0.23738 Alpha virt. eigenvalues -- -0.07146 -0.02840 -0.00223 0.00631 0.01803 Alpha virt. eigenvalues -- 0.02019 0.02373 0.03266 0.03332 0.04485 Alpha virt. eigenvalues -- 0.05807 0.06113 0.06331 0.07951 0.08225 Alpha virt. eigenvalues -- 0.09920 0.10127 0.10892 0.11237 0.11787 Alpha virt. eigenvalues -- 0.12157 0.13585 0.13675 0.13947 0.14845 Alpha virt. eigenvalues -- 0.15101 0.15652 0.15787 0.17039 0.17943 Alpha virt. eigenvalues -- 0.18011 0.18573 0.19462 0.19690 0.20043 Alpha virt. eigenvalues -- 0.20795 0.21177 0.22002 0.22891 0.23400 Alpha virt. eigenvalues -- 0.24005 0.24334 0.26042 0.26407 0.27239 Alpha virt. eigenvalues -- 0.27492 0.27847 0.28056 0.28798 0.29775 Alpha virt. eigenvalues -- 0.30648 0.31150 0.31230 0.32454 0.33689 Alpha virt. eigenvalues -- 0.34394 0.34861 0.35753 0.38320 0.39961 Alpha virt. eigenvalues -- 0.40938 0.42944 0.43300 0.45413 0.45693 Alpha virt. eigenvalues -- 0.47870 0.48101 0.49000 0.49846 0.51229 Alpha virt. eigenvalues -- 0.52600 0.53849 0.53941 0.56930 0.57527 Alpha virt. eigenvalues -- 0.58477 0.58913 0.60151 0.61305 0.61962 Alpha virt. eigenvalues -- 0.62330 0.62896 0.65077 0.66004 0.67085 Alpha virt. eigenvalues -- 0.67639 0.68479 0.69129 0.69753 0.71342 Alpha virt. eigenvalues -- 0.73207 0.74811 0.75557 0.76712 0.77287 Alpha virt. eigenvalues -- 0.78382 0.79166 0.79759 0.81493 0.82446 Alpha virt. eigenvalues -- 0.83784 0.86501 0.87199 0.87566 0.90020 Alpha virt. eigenvalues -- 0.91047 0.92508 0.93875 0.95340 0.96774 Alpha virt. eigenvalues -- 0.98400 1.00303 1.03865 1.04707 1.05287 Alpha virt. eigenvalues -- 1.07739 1.09455 1.09683 1.11700 1.13987 Alpha virt. eigenvalues -- 1.14385 1.14996 1.16744 1.18285 1.18643 Alpha virt. eigenvalues -- 1.19515 1.20283 1.22057 1.22226 1.24896 Alpha virt. eigenvalues -- 1.25992 1.29608 1.31074 1.31907 1.33387 Alpha virt. eigenvalues -- 1.34262 1.35840 1.39259 1.42277 1.44980 Alpha virt. eigenvalues -- 1.46390 1.47628 1.48653 1.53601 1.55779 Alpha virt. eigenvalues -- 1.56260 1.57213 1.60678 1.61305 1.63482 Alpha virt. eigenvalues -- 1.69871 1.70435 1.72420 1.73466 1.74876 Alpha virt. eigenvalues -- 1.75610 1.79583 1.79959 1.82926 1.85457 Alpha virt. eigenvalues -- 1.87817 1.93571 1.95922 1.96188 2.00192 Alpha virt. eigenvalues -- 2.01908 2.07442 2.08538 2.14349 2.16768 Alpha virt. eigenvalues -- 2.18201 2.19398 2.22247 2.22762 2.33929 Alpha virt. eigenvalues -- 2.35616 2.40412 2.40978 2.46106 2.51164 Alpha virt. eigenvalues -- 2.51896 2.55188 2.57784 2.59490 2.61600 Alpha virt. eigenvalues -- 2.62668 2.65909 2.67953 2.70989 2.72209 Alpha virt. eigenvalues -- 2.73113 2.74153 2.84447 2.84800 2.87334 Alpha virt. eigenvalues -- 2.88730 2.90594 2.91350 2.94134 3.04413 Alpha virt. eigenvalues -- 3.06620 3.09368 3.10001 3.13181 3.14463 Alpha virt. eigenvalues -- 3.17387 3.21845 3.23201 3.24285 3.27236 Alpha virt. eigenvalues -- 3.29154 3.30486 3.32712 3.33320 3.34287 Alpha virt. eigenvalues -- 3.35619 3.35880 3.38816 3.39509 3.40528 Alpha virt. eigenvalues -- 3.43137 3.46396 3.47088 3.48523 3.54656 Alpha virt. eigenvalues -- 3.56177 3.56637 3.57447 3.58187 3.58850 Alpha virt. eigenvalues -- 3.61547 3.64426 3.65288 3.67111 3.67578 Alpha virt. eigenvalues -- 3.70790 3.76393 3.77321 3.78568 3.83975 Alpha virt. eigenvalues -- 3.86196 3.91664 3.92619 3.96911 4.00353 Alpha virt. eigenvalues -- 4.02273 4.04182 4.06944 4.10930 4.15124 Alpha virt. eigenvalues -- 4.16686 4.18314 4.41450 4.48615 4.65343 Alpha virt. eigenvalues -- 4.75961 4.86224 5.00063 5.03594 5.04595 Alpha virt. eigenvalues -- 5.23858 5.27162 5.39814 5.55293 5.69253 Alpha virt. eigenvalues -- 5.93696 6.04797 6.79496 6.86742 6.92456 Alpha virt. eigenvalues -- 6.95325 6.98169 7.01548 7.06910 7.08252 Alpha virt. eigenvalues -- 7.10518 7.22018 7.25010 7.28435 7.33999 Alpha virt. eigenvalues -- 7.42455 7.51609 23.69115 23.93884 23.98055 Alpha virt. eigenvalues -- 24.05673 24.08498 24.13377 24.16676 24.22469 Alpha virt. eigenvalues -- 49.99621 50.00640 50.04105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752763 0.222126 0.015892 -0.086647 -0.260740 0.120022 2 O 0.222126 8.419720 0.157899 0.085812 -0.006774 0.002157 3 C 0.015892 0.157899 7.414156 0.056542 -2.280707 0.529574 4 C -0.086647 0.085812 0.056542 8.596575 -2.045539 1.140810 5 C -0.260740 -0.006774 -2.280707 -2.045539 10.637454 -1.727490 6 C 0.120022 0.002157 0.529574 1.140810 -1.727490 8.695045 7 C -0.048894 -0.044676 -0.664879 -1.688570 1.385573 -1.276192 8 C -0.035125 -0.249622 0.320108 -0.924610 0.707864 -1.171279 9 H 0.004157 -0.003003 -0.028638 -0.015645 -0.022008 0.047514 10 C -0.008257 0.002946 -0.055893 -0.118055 0.278050 -0.474079 11 O 0.000053 0.000389 -0.008404 0.007174 -0.002674 0.043852 12 H 0.000185 0.000028 -0.001026 0.021603 0.033288 0.191416 13 H 0.000360 0.000221 -0.001143 0.028066 -0.030033 0.425390 14 H 0.000312 0.000041 -0.016911 -0.032380 0.426715 -0.043648 15 O 0.277448 -0.016122 0.296489 0.372514 -0.781010 0.054723 16 H 0.404918 -0.058354 -0.014370 0.010966 0.035276 -0.006037 17 H 0.444978 -0.049314 0.023298 -0.011310 -0.025782 0.005041 7 8 9 10 11 12 1 C -0.048894 -0.035125 0.004157 -0.008257 0.000053 0.000185 2 O -0.044676 -0.249622 -0.003003 0.002946 0.000389 0.000028 3 C -0.664879 0.320108 -0.028638 -0.055893 -0.008404 -0.001026 4 C -1.688570 -0.924610 -0.015645 -0.118055 0.007174 0.021603 5 C 1.385573 0.707864 -0.022008 0.278050 -0.002674 0.033288 6 C -1.276192 -1.171279 0.047514 -0.474079 0.043852 0.191416 7 C 7.280420 1.142559 0.011180 -0.207654 -0.078875 -0.248707 8 C 1.142559 6.069543 0.380749 0.152161 -0.075435 -0.068565 9 H 0.011180 0.380749 0.515826 -0.028234 0.004308 0.000273 10 C -0.207654 0.152161 -0.028234 5.476154 0.434052 0.398017 11 O -0.078875 -0.075435 0.004308 0.434052 8.157236 -0.068013 12 H -0.248707 -0.068565 0.000273 0.398017 -0.068013 0.654222 13 H -0.084591 -0.001845 -0.000324 -0.006930 0.000401 0.008862 14 H 0.009068 -0.003116 0.000089 0.004570 -0.000004 0.000064 15 O -0.055084 -0.013947 0.000265 -0.007938 -0.000074 -0.000022 16 H 0.006502 0.006853 0.000007 0.000710 0.000002 0.000000 17 H -0.005136 -0.000753 -0.000013 -0.000662 0.000001 0.000000 13 14 15 16 17 1 C 0.000360 0.000312 0.277448 0.404918 0.444978 2 O 0.000221 0.000041 -0.016122 -0.058354 -0.049314 3 C -0.001143 -0.016911 0.296489 -0.014370 0.023298 4 C 0.028066 -0.032380 0.372514 0.010966 -0.011310 5 C -0.030033 0.426715 -0.781010 0.035276 -0.025782 6 C 0.425390 -0.043648 0.054723 -0.006037 0.005041 7 C -0.084591 0.009068 -0.055084 0.006502 -0.005136 8 C -0.001845 -0.003116 -0.013947 0.006853 -0.000753 9 H -0.000324 0.000089 0.000265 0.000007 -0.000013 10 C -0.006930 0.004570 -0.007938 0.000710 -0.000662 11 O 0.000401 -0.000004 -0.000074 0.000002 0.000001 12 H 0.008862 0.000064 -0.000022 0.000000 0.000000 13 H 0.572311 -0.005078 -0.000454 -0.000000 -0.000001 14 H -0.005078 0.558175 -0.000952 -0.000009 0.000004 15 O -0.000454 -0.000952 8.446728 -0.061150 -0.044354 16 H -0.000000 -0.000009 -0.061150 0.610643 -0.065216 17 H -0.000001 0.000004 -0.044354 -0.065216 0.596004 Mulliken charges: 1 1 C 0.196448 2 O -0.463475 3 C 0.258014 4 C 0.602694 5 C -0.321463 6 C -0.556821 7 C 0.567955 8 C -0.235540 9 H 0.133497 10 C 0.161042 11 O -0.413990 12 H 0.078373 13 H 0.094789 14 H 0.103061 15 O -0.467058 16 H 0.129259 17 H 0.133215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.458922 2 O -0.463475 3 C 0.258014 4 C 0.602694 5 C -0.218402 6 C -0.462032 7 C 0.567955 8 C -0.102043 10 C 0.239415 11 O -0.413990 15 O -0.467058 Electronic spatial extent (au): = 1767.5823 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6843 Y= 2.1387 Z= 0.2005 Tot= 4.2648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2899 YY= -62.1491 ZZ= -63.6433 XY= -10.7948 XZ= 0.5691 YZ= -0.0928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2625 YY= 1.8784 ZZ= 0.3842 XY= -10.7948 XZ= 0.5691 YZ= -0.0928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.7372 YYY= 8.8075 ZZZ= 0.0494 XYY= 3.8981 XXY= 14.5771 XXZ= 0.8401 XZZ= 6.2795 YZZ= -5.7221 YYZ= 0.0628 XYZ= -0.3897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1776.1290 YYYY= -484.6353 ZZZZ= -73.8779 XXXY= -166.1071 XXXZ= 0.3821 YYYX= 7.1264 YYYZ= 0.0256 ZZZX= 0.4817 ZZZY= -0.2514 XXYY= -394.2942 XXZZ= -283.2482 YYZZ= -104.4825 XXYZ= 0.8152 YYXZ= 0.1304 ZZXY= 0.6182 N-N= 5.737676124189D+02 E-N=-2.396261351198D+03 KE= 5.322713415673D+02 B after Tr= -0.005252 0.064465 0.010241 Rot= 0.999992 -0.001945 -0.000663 0.003310 Ang= -0.45 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=1.42995724 B2=1.37225659 B3=1.39488633 B4=1.37685972 B5=1.39880478 B6=1.39492825 B7=1.36754409 B8=1.0816976 B9=1.47227203 B10=1.21177643 B11=1.10995045 B12=1.08407257 B13=1.08158539 B14=1.36316753 B15=1.0940555 B16=1.08986296 A1=106.20058759 A2=109.39189134 A3=122.23040564 A4=116.40317312 A5=121.62597504 A6=122.08573794 A7=123.03400633 A8=119.06412641 A9=125.04519433 A10=114.50566587 A11=119.35411744 A12=121.45318103 A13=109.82595399 A14=109.69728618 A15=109.58829865 D1=6.16597463 D2=178.76858186 D3=0.16317996 D4=-0.09521072 D5=-0.06107691 D6=179.74975544 D7=179.97135375 D8=-179.89113066 D9=0.12794176 D10=179.79810392 D11=-179.80430631 D12=-179.11595344 D13=108.95308401 D14=-128.13182976 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\02-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H6O3 piperonal\\0,1\C,0.003 2945346,0.009011577,0.005671842\O,0.0044340328,-0.0639683265,1.4337650 968\C,1.3212991454,-0.0271872087,1.8179545942\C,2.1233409422,0.2059474 639,0.7007773204\C,3.4927104746,0.3179266627,0.7903899416\C,4.04567136 25,0.1816953294,2.0680166867\C,3.2488794039,-0.05287891,3.1886960941\C ,1.8459605434,-0.1605105082,3.073793814\H,1.2382985166,-0.3375536564,3 .9509895026\C,3.8905237252,-0.1877066758,4.5069141952\O,3.3053270271,- 0.3936585042,5.5478420414\H,4.9956096549,-0.0847435316,4.4937356248\H, 5.1197854029,0.2581416686,2.1931099437\H,4.1023365864,0.5019225979,-0. 0838688594\O,1.3445818698,0.3159093627,-0.4126266537\H,-0.2895919007,- 0.9585011002,-0.4127707349\H,-0.6649621129,0.8064339481,-0.3189077016\ \Version=ES64L-G16RevC.01\State=1-A\HF=-534.2680145\RMSD=6.105e-09\RMS F=2.937e-05\Dipole=-0.1175375,0.1468648,-1.6673231\Quadrupole=7.770024 ,0.1155815,-7.8856054,0.812474,1.5501651,1.6365207\PG=C01 [X(C8H6O3)]\ \@ The archive entry for this job was punched. When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 55 minutes 28.7 seconds. Elapsed time: 0 days 0 hours 55 minutes 40.8 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 11:43:40 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=1/1,3; 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-1704971/385377/Gau-569546.chk" ---------------- C8H6O3 piperonal ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0032945346,0.009011577,0.005671842 O,0,0.0044340328,-0.0639683265,1.4337650968 C,0,1.3212991454,-0.0271872087,1.8179545942 C,0,2.1233409422,0.2059474639,0.7007773204 C,0,3.4927104746,0.3179266627,0.7903899416 C,0,4.0456713625,0.1816953294,2.0680166867 C,0,3.2488794039,-0.05287891,3.1886960941 C,0,1.8459605434,-0.1605105082,3.073793814 H,0,1.2382985166,-0.3375536564,3.9509895026 C,0,3.8905237252,-0.1877066758,4.5069141952 O,0,3.3053270271,-0.3936585042,5.5478420414 H,0,4.9956096549,-0.0847435316,4.4937356248 H,0,5.1197854029,0.2581416686,2.1931099437 H,0,4.1023365864,0.5019225979,-0.0838688594 O,0,1.3445818698,0.3159093627,-0.4126266537 H,0,-0.2895919007,-0.9585011002,-0.4127707349 H,0,-0.6649621129,0.8064339481,-0.3189077016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4381 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3723 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3949 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3769 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3632 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3988 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) 1.4117 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) 107.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.6973 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.5883 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.096 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.2144 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 111.6535 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.2006 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.3919 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 128.5102 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 122.0857 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.2304 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 109.826 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 127.9358 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.4032 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 121.4532 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 122.1436 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.626 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.3541 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 119.0198 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.0024 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.0641 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.9334 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 116.6519 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 123.034 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.3139 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 125.0452 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 114.5057 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 120.4491 calculate D2E/DX2 analytically ! ! A29 A(1,15,4) 106.1428 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -9.5486 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,3) 108.9531 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -128.1318 calculate D2E/DX2 analytically ! ! D4 D(2,1,15,4) 9.3862 calculate D2E/DX2 analytically ! ! D5 D(16,1,15,4) -109.5022 calculate D2E/DX2 analytically ! ! D6 D(17,1,15,4) 128.2099 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 6.166 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -175.1012 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 178.7686 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,15) -0.2863 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) -0.0611 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,15) -179.116 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) -178.7001 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) 1.1606 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) -0.1109 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) 179.7498 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.1632 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) -179.8043 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) 179.0359 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,14) -0.9316 calculate D2E/DX2 analytically ! ! D21 D(3,4,15,1) -5.6864 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,1) 175.3273 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0952 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 179.7981 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 179.872 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) -0.2347 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.0747 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 179.9714 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) -179.9684 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,10) 0.0777 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.1759 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -179.6888 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) -179.8705 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.2647 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,11) -179.8911 calculate D2E/DX2 analytically ! ! D36 D(6,7,10,12) 0.1279 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) 0.1545 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) -179.8265 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 0.003295 0.009012 0.005672 2 8 0 0.004434 -0.063968 1.433765 3 6 0 1.321299 -0.027187 1.817955 4 6 0 2.123341 0.205947 0.700777 5 6 0 3.492710 0.317927 0.790390 6 6 0 4.045671 0.181695 2.068017 7 6 0 3.248879 -0.052879 3.188696 8 6 0 1.845961 -0.160511 3.073794 9 1 0 1.238299 -0.337554 3.950990 10 6 0 3.890524 -0.187707 4.506914 11 8 0 3.305327 -0.393659 5.547842 12 1 0 4.995610 -0.084744 4.493736 13 1 0 5.119785 0.258142 2.193110 14 1 0 4.102337 0.501923 -0.083869 15 8 0 1.344582 0.315909 -0.412627 16 1 0 -0.289592 -0.958501 -0.412771 17 1 0 -0.664962 0.806434 -0.318908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429957 0.000000 3 C 2.241164 1.372257 0.000000 4 C 2.239766 2.258294 1.394886 0.000000 5 C 3.589879 3.567611 2.426936 1.376860 0.000000 6 C 4.541354 4.098076 2.743787 2.359086 1.398805 7 C 4.546350 3.688676 2.365409 2.742912 2.439021 8 C 3.582950 2.467840 1.367544 2.417114 2.855630 9 H 4.148599 2.816681 2.157094 3.412121 3.937184 10 C 5.950666 4.955931 3.722524 4.214804 3.771800 11 O 6.463839 5.284905 4.240605 5.025003 4.814023 12 H 6.713771 5.854544 4.545731 4.766651 4.016917 13 H 5.570048 5.181426 3.827617 3.347904 2.149086 14 H 4.129543 4.406387 3.410434 2.149347 1.081585 15 O 1.438128 2.312891 2.256934 1.363168 2.462054 16 H 1.094055 2.072760 2.904901 2.901409 4.169253 17 H 1.089863 2.068225 3.034195 3.029022 4.330753 6 7 8 9 10 6 C 0.000000 7 C 1.394928 0.000000 8 C 2.442830 1.411725 0.000000 9 H 3.420022 2.169001 1.081698 0.000000 10 C 2.471588 1.472272 2.496961 2.714002 0.000000 11 O 3.603932 2.384300 2.881844 2.612603 1.211776 12 H 2.618680 2.180644 3.455758 3.804717 1.109950 13 H 1.084073 2.142012 3.415963 4.302433 2.657735 14 H 2.176320 3.427226 3.937116 5.018717 4.647122 15 O 3.669808 4.090462 3.554361 4.413554 5.562134 16 H 5.123364 5.129473 4.165754 4.665022 6.501599 17 H 5.317685 5.325397 4.330143 4.812809 6.710389 11 12 13 14 15 11 O 0.000000 12 H 2.015843 0.000000 13 H 3.869280 2.329349 0.000000 14 H 5.757904 4.700700 2.505846 0.000000 15 O 6.314681 6.128859 4.587522 2.783504 0.000000 16 H 6.983652 7.264338 6.126353 4.640048 2.072353 17 H 7.184857 7.483168 6.330416 4.782793 2.070668 16 17 16 H 0.000000 17 H 1.806851 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914564 -0.685921 0.075326 2 8 0 1.732359 -1.479939 -0.053914 3 6 0 0.676802 -0.603859 -0.016876 4 6 0 1.160701 0.704392 -0.011534 5 6 0 0.323081 1.797116 -0.001994 6 6 0 -1.049676 1.528541 0.005686 7 6 0 -1.539507 0.222450 0.001776 8 6 0 -0.661888 -0.883250 -0.011730 9 1 0 -1.053899 -1.891383 -0.019710 10 6 0 -2.995548 0.004630 0.010933 11 8 0 -3.536957 -1.079472 0.010536 12 1 0 -3.600258 0.935362 0.018271 13 1 0 -1.752573 2.353786 0.016667 14 1 0 0.712002 2.806357 -0.001088 15 8 0 2.523561 0.693359 -0.038323 16 1 0 3.363717 -0.850717 1.059227 17 1 0 3.608137 -0.929583 -0.729278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8832124 0.7501377 0.5978200 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 573.7676124189 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 NBsUse= 332 1.00D-06 EigRej= 9.43D-07 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385377/Gau-569546.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -534.268014459 A.U. after 1 cycles NFock= 1 Conv=0.64D-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 0.16706584D+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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.12D-14 1.85D-09 XBig12= 2.27D+02 1.08D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.12D-14 1.85D-09 XBig12= 6.33D+01 1.25D+00. 51 vectors produced by pass 2 Test12= 2.12D-14 1.85D-09 XBig12= 8.29D-01 9.82D-02. 51 vectors produced by pass 3 Test12= 2.12D-14 1.85D-09 XBig12= 4.40D-03 9.83D-03. 51 vectors produced by pass 4 Test12= 2.12D-14 1.85D-09 XBig12= 1.59D-05 4.55D-04. 51 vectors produced by pass 5 Test12= 2.12D-14 1.85D-09 XBig12= 2.81D-08 2.35D-05. 21 vectors produced by pass 6 Test12= 2.12D-14 1.85D-09 XBig12= 3.92D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.85D-09 XBig12= 7.25D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 54 vectors. Isotropic polarizability for W= 0.000000 106.14 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 -- -19.19480 -19.18914 -19.11898 -10.31120 -10.26213 Alpha occ. eigenvalues -- -10.25956 -10.25565 -10.20194 -10.20054 -10.19743 Alpha occ. eigenvalues -- -10.19623 -1.15391 -1.06290 -1.04866 -0.88903 Alpha occ. eigenvalues -- -0.79573 -0.78137 -0.71385 -0.66205 -0.64976 Alpha occ. eigenvalues -- -0.60078 -0.55162 -0.54656 -0.54175 -0.51146 Alpha occ. eigenvalues -- -0.46856 -0.46459 -0.45780 -0.42804 -0.42752 Alpha occ. eigenvalues -- -0.41519 -0.40949 -0.40004 -0.39387 -0.37615 Alpha occ. eigenvalues -- -0.33624 -0.27320 -0.26452 -0.23738 Alpha virt. eigenvalues -- -0.07146 -0.02840 -0.00223 0.00631 0.01803 Alpha virt. eigenvalues -- 0.02019 0.02373 0.03266 0.03332 0.04485 Alpha virt. eigenvalues -- 0.05807 0.06113 0.06331 0.07951 0.08225 Alpha virt. eigenvalues -- 0.09920 0.10127 0.10892 0.11237 0.11787 Alpha virt. eigenvalues -- 0.12157 0.13585 0.13675 0.13947 0.14845 Alpha virt. eigenvalues -- 0.15101 0.15652 0.15787 0.17039 0.17943 Alpha virt. eigenvalues -- 0.18011 0.18573 0.19462 0.19690 0.20043 Alpha virt. eigenvalues -- 0.20795 0.21177 0.22002 0.22891 0.23400 Alpha virt. eigenvalues -- 0.24005 0.24334 0.26042 0.26407 0.27239 Alpha virt. eigenvalues -- 0.27492 0.27847 0.28056 0.28798 0.29775 Alpha virt. eigenvalues -- 0.30648 0.31150 0.31230 0.32454 0.33689 Alpha virt. eigenvalues -- 0.34394 0.34861 0.35753 0.38320 0.39961 Alpha virt. eigenvalues -- 0.40938 0.42944 0.43300 0.45413 0.45693 Alpha virt. eigenvalues -- 0.47870 0.48101 0.49000 0.49846 0.51229 Alpha virt. eigenvalues -- 0.52600 0.53849 0.53941 0.56930 0.57527 Alpha virt. eigenvalues -- 0.58477 0.58913 0.60151 0.61305 0.61962 Alpha virt. eigenvalues -- 0.62330 0.62896 0.65077 0.66004 0.67085 Alpha virt. eigenvalues -- 0.67639 0.68479 0.69129 0.69753 0.71342 Alpha virt. eigenvalues -- 0.73207 0.74811 0.75557 0.76712 0.77287 Alpha virt. eigenvalues -- 0.78382 0.79166 0.79759 0.81493 0.82446 Alpha virt. eigenvalues -- 0.83784 0.86501 0.87199 0.87566 0.90020 Alpha virt. eigenvalues -- 0.91047 0.92508 0.93875 0.95340 0.96774 Alpha virt. eigenvalues -- 0.98400 1.00303 1.03865 1.04707 1.05287 Alpha virt. eigenvalues -- 1.07739 1.09455 1.09683 1.11700 1.13987 Alpha virt. eigenvalues -- 1.14385 1.14996 1.16744 1.18285 1.18643 Alpha virt. eigenvalues -- 1.19515 1.20283 1.22057 1.22226 1.24896 Alpha virt. eigenvalues -- 1.25992 1.29608 1.31074 1.31907 1.33387 Alpha virt. eigenvalues -- 1.34262 1.35840 1.39259 1.42277 1.44980 Alpha virt. eigenvalues -- 1.46390 1.47628 1.48653 1.53601 1.55779 Alpha virt. eigenvalues -- 1.56260 1.57213 1.60678 1.61305 1.63482 Alpha virt. eigenvalues -- 1.69871 1.70435 1.72420 1.73466 1.74876 Alpha virt. eigenvalues -- 1.75610 1.79583 1.79959 1.82926 1.85457 Alpha virt. eigenvalues -- 1.87817 1.93571 1.95922 1.96188 2.00192 Alpha virt. eigenvalues -- 2.01908 2.07442 2.08538 2.14349 2.16768 Alpha virt. eigenvalues -- 2.18201 2.19398 2.22247 2.22762 2.33929 Alpha virt. eigenvalues -- 2.35616 2.40412 2.40978 2.46106 2.51164 Alpha virt. eigenvalues -- 2.51896 2.55188 2.57784 2.59490 2.61600 Alpha virt. eigenvalues -- 2.62668 2.65909 2.67953 2.70989 2.72209 Alpha virt. eigenvalues -- 2.73113 2.74153 2.84447 2.84800 2.87334 Alpha virt. eigenvalues -- 2.88730 2.90594 2.91350 2.94134 3.04413 Alpha virt. eigenvalues -- 3.06620 3.09368 3.10001 3.13181 3.14463 Alpha virt. eigenvalues -- 3.17387 3.21845 3.23201 3.24285 3.27236 Alpha virt. eigenvalues -- 3.29154 3.30486 3.32712 3.33320 3.34287 Alpha virt. eigenvalues -- 3.35619 3.35880 3.38817 3.39509 3.40528 Alpha virt. eigenvalues -- 3.43137 3.46396 3.47088 3.48523 3.54656 Alpha virt. eigenvalues -- 3.56177 3.56637 3.57447 3.58187 3.58850 Alpha virt. eigenvalues -- 3.61547 3.64426 3.65288 3.67111 3.67578 Alpha virt. eigenvalues -- 3.70790 3.76393 3.77321 3.78568 3.83975 Alpha virt. eigenvalues -- 3.86196 3.91664 3.92619 3.96911 4.00353 Alpha virt. eigenvalues -- 4.02273 4.04182 4.06944 4.10930 4.15124 Alpha virt. eigenvalues -- 4.16686 4.18314 4.41450 4.48615 4.65343 Alpha virt. eigenvalues -- 4.75961 4.86224 5.00063 5.03594 5.04595 Alpha virt. eigenvalues -- 5.23858 5.27162 5.39814 5.55293 5.69253 Alpha virt. eigenvalues -- 5.93696 6.04797 6.79496 6.86742 6.92456 Alpha virt. eigenvalues -- 6.95325 6.98169 7.01548 7.06910 7.08252 Alpha virt. eigenvalues -- 7.10518 7.22018 7.25010 7.28435 7.33999 Alpha virt. eigenvalues -- 7.42455 7.51609 23.69115 23.93884 23.98055 Alpha virt. eigenvalues -- 24.05673 24.08498 24.13377 24.16676 24.22469 Alpha virt. eigenvalues -- 49.99621 50.00640 50.04105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752763 0.222126 0.015891 -0.086647 -0.260740 0.120022 2 O 0.222126 8.419720 0.157899 0.085812 -0.006774 0.002157 3 C 0.015891 0.157899 7.414156 0.056542 -2.280707 0.529574 4 C -0.086647 0.085812 0.056542 8.596574 -2.045538 1.140810 5 C -0.260740 -0.006774 -2.280707 -2.045538 10.637454 -1.727489 6 C 0.120022 0.002157 0.529574 1.140810 -1.727489 8.695045 7 C -0.048894 -0.044676 -0.664879 -1.688569 1.385573 -1.276191 8 C -0.035125 -0.249622 0.320108 -0.924610 0.707863 -1.171278 9 H 0.004157 -0.003003 -0.028638 -0.015645 -0.022008 0.047514 10 C -0.008257 0.002946 -0.055893 -0.118055 0.278050 -0.474079 11 O 0.000053 0.000389 -0.008404 0.007174 -0.002674 0.043852 12 H 0.000185 0.000028 -0.001026 0.021603 0.033288 0.191416 13 H 0.000360 0.000221 -0.001143 0.028066 -0.030033 0.425390 14 H 0.000312 0.000041 -0.016911 -0.032380 0.426715 -0.043648 15 O 0.277448 -0.016122 0.296489 0.372514 -0.781011 0.054723 16 H 0.404918 -0.058354 -0.014370 0.010966 0.035276 -0.006037 17 H 0.444978 -0.049314 0.023298 -0.011310 -0.025782 0.005041 7 8 9 10 11 12 1 C -0.048894 -0.035125 0.004157 -0.008257 0.000053 0.000185 2 O -0.044676 -0.249622 -0.003003 0.002946 0.000389 0.000028 3 C -0.664879 0.320108 -0.028638 -0.055893 -0.008404 -0.001026 4 C -1.688569 -0.924610 -0.015645 -0.118055 0.007174 0.021603 5 C 1.385573 0.707863 -0.022008 0.278050 -0.002674 0.033288 6 C -1.276191 -1.171278 0.047514 -0.474079 0.043852 0.191416 7 C 7.280420 1.142559 0.011180 -0.207654 -0.078875 -0.248707 8 C 1.142559 6.069542 0.380749 0.152161 -0.075435 -0.068565 9 H 0.011180 0.380749 0.515826 -0.028234 0.004308 0.000273 10 C -0.207654 0.152161 -0.028234 5.476155 0.434052 0.398017 11 O -0.078875 -0.075435 0.004308 0.434052 8.157236 -0.068013 12 H -0.248707 -0.068565 0.000273 0.398017 -0.068013 0.654222 13 H -0.084591 -0.001845 -0.000324 -0.006930 0.000401 0.008862 14 H 0.009068 -0.003116 0.000089 0.004570 -0.000004 0.000064 15 O -0.055084 -0.013947 0.000265 -0.007938 -0.000074 -0.000022 16 H 0.006502 0.006853 0.000007 0.000710 0.000002 0.000000 17 H -0.005136 -0.000753 -0.000013 -0.000662 0.000001 0.000000 13 14 15 16 17 1 C 0.000360 0.000312 0.277448 0.404918 0.444978 2 O 0.000221 0.000041 -0.016122 -0.058354 -0.049314 3 C -0.001143 -0.016911 0.296489 -0.014370 0.023298 4 C 0.028066 -0.032380 0.372514 0.010966 -0.011310 5 C -0.030033 0.426715 -0.781011 0.035276 -0.025782 6 C 0.425390 -0.043648 0.054723 -0.006037 0.005041 7 C -0.084591 0.009068 -0.055084 0.006502 -0.005136 8 C -0.001845 -0.003116 -0.013947 0.006853 -0.000753 9 H -0.000324 0.000089 0.000265 0.000007 -0.000013 10 C -0.006930 0.004570 -0.007938 0.000710 -0.000662 11 O 0.000401 -0.000004 -0.000074 0.000002 0.000001 12 H 0.008862 0.000064 -0.000022 0.000000 0.000000 13 H 0.572311 -0.005078 -0.000454 -0.000000 -0.000001 14 H -0.005078 0.558175 -0.000952 -0.000009 0.000004 15 O -0.000454 -0.000952 8.446727 -0.061150 -0.044354 16 H -0.000000 -0.000009 -0.061150 0.610643 -0.065216 17 H -0.000001 0.000004 -0.044354 -0.065216 0.596004 Mulliken charges: 1 1 C 0.196448 2 O -0.463475 3 C 0.258014 4 C 0.602695 5 C -0.321463 6 C -0.556821 7 C 0.567955 8 C -0.235540 9 H 0.133497 10 C 0.161042 11 O -0.413990 12 H 0.078373 13 H 0.094789 14 H 0.103061 15 O -0.467058 16 H 0.129259 17 H 0.133215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.458922 2 O -0.463475 3 C 0.258014 4 C 0.602695 5 C -0.218402 6 C -0.462033 7 C 0.567955 8 C -0.102043 10 C 0.239415 11 O -0.413990 15 O -0.467058 APT charges: 1 1 C 0.842351 2 O -0.761246 3 C 0.348089 4 C 0.584850 5 C -0.140407 6 C 0.050057 7 C -0.405093 8 C 0.006741 9 H 0.099237 10 C 1.043836 11 O -0.784517 12 H -0.062475 13 H 0.050771 14 H 0.064829 15 O -0.857697 16 H -0.050641 17 H -0.028683 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.763026 2 O -0.761246 3 C 0.348089 4 C 0.584850 5 C -0.075578 6 C 0.100827 7 C -0.405093 8 C 0.105978 10 C 0.981361 11 O -0.784517 15 O -0.857697 Electronic spatial extent (au): = 1767.5824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6843 Y= 2.1388 Z= 0.2005 Tot= 4.2648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2900 YY= -62.1491 ZZ= -63.6433 XY= -10.7948 XZ= 0.5691 YZ= -0.0928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2625 YY= 1.8784 ZZ= 0.3842 XY= -10.7948 XZ= 0.5691 YZ= -0.0928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.7372 YYY= 8.8075 ZZZ= 0.0494 XYY= 3.8981 XXY= 14.5772 XXZ= 0.8401 XZZ= 6.2795 YZZ= -5.7221 YYZ= 0.0628 XYZ= -0.3897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1776.1292 YYYY= -484.6353 ZZZZ= -73.8779 XXXY= -166.1071 XXXZ= 0.3820 YYYX= 7.1264 YYYZ= 0.0256 ZZZX= 0.4817 ZZZY= -0.2514 XXYY= -394.2942 XXZZ= -283.2482 YYZZ= -104.4825 XXYZ= 0.8152 YYXZ= 0.1304 ZZXY= 0.6182 N-N= 5.737676124189D+02 E-N=-2.396261346187D+03 KE= 5.322713409630D+02 Exact polarizability: 154.718 1.037 105.638 0.624 -0.069 58.061 Approx polarizability: 238.737 14.653 185.819 0.097 0.207 90.725 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9187 -2.9076 -0.0003 0.0006 0.0007 4.3781 Low frequencies --- 61.9120 103.0446 182.0960 Diagonal vibrational polarizability: 37.6126602 6.2392258 66.2273726 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 -- 61.9110 103.0446 182.0960 Red. masses -- 2.3660 8.2583 8.2595 Frc consts -- 0.0053 0.0517 0.1614 IR Inten -- 7.2048 6.7916 7.4178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.25 0.01 -0.02 -0.03 -0.14 -0.15 -0.01 2 8 0.01 0.01 -0.16 -0.00 0.00 -0.06 -0.21 -0.03 0.00 3 6 0.00 -0.00 -0.07 -0.00 0.00 -0.15 -0.10 0.08 0.01 4 6 0.00 0.00 -0.03 -0.00 0.00 0.06 -0.01 0.04 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.06 0.10 -0.01 6 6 0.00 -0.00 0.01 -0.00 0.00 -0.19 0.02 0.20 -0.00 7 6 0.00 -0.00 -0.01 -0.00 0.00 -0.27 -0.02 0.21 0.01 8 6 0.00 -0.00 -0.06 -0.00 0.00 -0.28 -0.10 0.18 0.01 9 1 0.00 -0.00 -0.09 -0.00 0.00 -0.33 -0.18 0.22 0.02 10 6 0.00 -0.00 0.04 -0.00 -0.00 -0.06 0.04 -0.09 0.00 11 8 0.00 -0.00 0.06 0.00 -0.00 0.43 0.43 -0.30 -0.01 12 1 0.00 -0.00 0.06 -0.01 -0.00 -0.31 -0.27 -0.30 0.00 13 1 0.00 -0.00 0.05 -0.00 0.00 -0.20 0.08 0.25 -0.01 14 1 0.00 0.00 0.02 -0.00 0.00 0.15 0.12 0.08 -0.01 15 8 0.01 -0.01 -0.08 0.00 0.01 0.37 -0.00 -0.10 0.00 16 1 -0.46 0.12 0.47 0.15 -0.27 -0.14 -0.14 -0.19 -0.01 17 1 0.30 -0.09 0.58 -0.10 0.18 -0.19 -0.17 -0.21 -0.01 4 5 6 A A A Frequencies -- 197.9169 228.5918 356.2801 Red. masses -- 3.0206 6.0801 4.6529 Frc consts -- 0.0697 0.1872 0.3480 IR Inten -- 4.9808 0.0380 1.1642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 0.01 0.03 0.04 -0.00 0.01 -0.05 2 8 -0.00 -0.00 0.07 -0.01 -0.02 0.35 0.00 0.01 -0.06 3 6 -0.00 0.00 -0.11 -0.00 -0.00 -0.07 -0.00 -0.01 0.27 4 6 -0.00 0.00 -0.09 -0.01 -0.01 -0.09 -0.00 -0.01 0.31 5 6 -0.00 0.00 -0.15 0.00 -0.00 0.18 0.00 -0.00 0.11 6 6 -0.00 0.00 -0.03 0.00 0.01 0.18 0.00 0.00 -0.21 7 6 -0.00 0.00 0.01 -0.00 0.01 -0.16 0.00 0.00 -0.21 8 6 -0.00 0.00 -0.12 -0.01 0.01 -0.32 -0.00 -0.00 -0.06 9 1 -0.00 0.00 -0.09 -0.01 0.01 -0.43 -0.01 -0.00 -0.23 10 6 0.00 -0.00 0.28 0.00 0.00 -0.02 0.01 0.00 0.14 11 8 -0.00 0.00 -0.12 0.01 -0.00 0.07 0.01 0.00 -0.03 12 1 0.01 -0.00 0.88 -0.01 -0.00 0.06 0.01 0.00 0.69 13 1 -0.00 -0.00 0.06 0.01 0.01 0.43 -0.00 0.00 -0.38 14 1 -0.00 0.00 -0.16 0.01 -0.01 0.37 0.01 -0.00 -0.02 15 8 0.00 0.00 0.13 -0.01 -0.01 -0.24 -0.01 -0.01 -0.14 16 1 0.06 -0.05 -0.00 0.10 0.23 0.03 -0.05 0.06 -0.02 17 1 -0.04 0.04 -0.02 -0.07 -0.15 0.02 0.03 -0.02 -0.01 7 8 9 A A A Frequencies -- 377.3924 434.1446 462.6045 Red. masses -- 8.2824 2.7727 5.1266 Frc consts -- 0.6950 0.3079 0.6464 IR Inten -- 1.8842 6.4730 8.4300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.20 -0.00 0.00 0.00 0.01 0.17 0.09 0.01 2 8 0.10 -0.08 -0.01 0.00 -0.01 0.02 0.21 -0.08 -0.02 3 6 -0.07 -0.26 -0.02 -0.00 0.00 -0.16 0.04 -0.14 -0.00 4 6 -0.24 -0.18 -0.01 -0.00 0.00 -0.13 0.01 -0.16 0.00 5 6 -0.04 -0.08 -0.01 0.00 -0.00 0.22 0.06 -0.12 -0.00 6 6 0.01 0.03 0.00 -0.00 0.00 -0.14 -0.00 0.17 -0.00 7 6 0.12 0.03 0.01 -0.00 0.00 -0.13 -0.15 0.20 0.01 8 6 -0.08 -0.16 0.01 0.00 0.00 0.18 -0.10 0.16 0.00 9 1 -0.33 -0.06 0.02 0.00 -0.00 0.59 -0.29 0.23 -0.01 10 6 0.22 0.18 -0.01 -0.00 -0.00 0.04 -0.22 -0.02 0.00 11 8 0.31 0.15 -0.00 -0.00 -0.00 -0.02 -0.08 -0.10 -0.00 12 1 0.20 0.17 -0.03 -0.00 -0.00 0.26 -0.37 -0.12 -0.00 13 1 -0.04 -0.01 0.00 -0.00 0.00 -0.20 0.18 0.33 -0.01 14 1 0.17 -0.16 -0.00 0.00 -0.00 0.61 0.25 -0.19 -0.01 15 8 -0.31 0.06 0.02 0.00 0.00 -0.00 0.00 0.01 0.00 16 1 -0.00 0.26 -0.01 -0.00 0.01 0.01 0.17 0.13 0.02 17 1 0.00 0.34 -0.01 0.00 -0.00 0.01 0.21 0.16 0.02 10 11 12 A A A Frequencies -- 597.1430 599.7278 634.6904 Red. masses -- 3.9592 6.0254 8.5826 Frc consts -- 0.8318 1.2769 2.0370 IR Inten -- 6.2794 7.0697 29.4676 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.12 0.16 -0.01 0.06 0.07 0.00 2 8 0.00 -0.02 0.07 -0.10 0.10 0.02 -0.05 0.19 0.00 3 6 0.02 0.00 -0.21 -0.13 -0.01 -0.04 -0.14 0.06 -0.01 4 6 -0.00 0.01 0.14 0.01 -0.04 0.02 0.15 -0.04 0.00 5 6 -0.04 -0.00 0.12 0.34 0.06 0.02 0.04 -0.25 0.01 6 6 -0.05 0.01 -0.20 0.36 -0.03 -0.04 0.06 -0.31 -0.01 7 6 0.00 -0.00 0.34 0.07 -0.02 0.07 -0.24 -0.09 0.02 8 6 0.02 0.02 -0.12 -0.09 -0.12 -0.02 -0.21 -0.11 -0.01 9 1 0.02 0.02 -0.27 -0.12 -0.11 -0.05 -0.06 -0.17 -0.02 10 6 0.01 0.01 0.04 -0.02 -0.12 0.01 -0.24 0.27 0.01 11 8 0.01 0.01 -0.02 -0.15 -0.09 -0.00 0.27 0.05 -0.00 12 1 0.01 0.01 -0.31 -0.01 -0.12 -0.06 -0.42 0.14 -0.01 13 1 -0.07 0.00 -0.74 0.43 0.03 -0.14 0.20 -0.19 -0.05 14 1 -0.06 0.01 -0.05 0.49 0.00 -0.01 -0.18 -0.17 0.00 15 8 0.01 -0.02 -0.06 -0.10 0.08 0.00 0.21 0.09 -0.00 16 1 0.02 0.00 0.01 -0.11 0.15 -0.02 0.04 -0.00 0.00 17 1 0.01 -0.02 0.01 -0.14 0.15 -0.02 0.01 -0.07 0.00 13 14 15 A A A Frequencies -- 735.7197 749.3484 797.0973 Red. masses -- 8.1585 4.0852 6.6804 Frc consts -- 2.6019 1.3516 2.5008 IR Inten -- 3.3396 0.1451 24.1292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.09 -0.03 0.00 0.02 -0.00 0.03 0.05 0.01 2 8 -0.20 -0.30 0.00 -0.01 -0.01 0.05 -0.08 0.35 0.00 3 6 0.11 -0.03 0.01 0.00 0.01 -0.32 -0.06 0.05 -0.01 4 6 0.13 -0.07 0.00 0.00 0.00 0.33 0.00 -0.18 0.00 5 6 -0.02 -0.30 0.00 0.00 0.00 -0.09 -0.06 -0.36 -0.01 6 6 -0.01 -0.04 0.00 0.00 -0.01 0.15 -0.10 0.07 0.00 7 6 0.01 0.02 -0.00 -0.00 -0.00 -0.15 0.08 0.05 -0.00 8 6 0.13 0.21 0.00 0.00 -0.00 0.10 -0.03 0.14 0.00 9 1 0.19 0.19 -0.03 0.01 -0.01 0.55 -0.19 0.20 0.03 10 6 0.07 -0.03 -0.00 -0.01 0.00 -0.03 0.27 -0.14 -0.00 11 8 -0.02 0.02 0.00 0.00 -0.00 0.01 -0.08 0.02 0.00 12 1 0.12 0.00 0.01 -0.01 0.00 0.12 0.43 -0.03 -0.01 13 1 0.14 0.08 -0.02 0.00 -0.00 0.03 0.05 0.19 0.01 14 1 0.04 -0.33 -0.03 -0.01 0.00 -0.63 0.13 -0.44 0.01 15 8 0.09 0.39 0.01 0.00 -0.01 -0.05 0.03 -0.12 -0.00 16 1 -0.39 0.13 0.01 -0.01 0.01 0.00 0.06 -0.09 -0.02 17 1 -0.24 0.06 0.00 0.01 0.02 0.01 -0.05 -0.12 -0.02 16 17 18 A A A Frequencies -- 821.5955 831.6286 905.8099 Red. masses -- 1.4223 5.3860 1.3947 Frc consts -- 0.5657 2.1947 0.6742 IR Inten -- 38.3545 2.4259 14.7296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.11 -0.01 0.00 -0.01 -0.02 -0.00 2 8 -0.00 -0.00 0.01 -0.04 -0.06 -0.00 0.01 0.00 -0.01 3 6 0.01 0.00 -0.03 -0.14 -0.13 -0.00 0.00 -0.00 0.07 4 6 0.00 -0.00 0.10 0.02 0.02 0.02 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.12 -0.04 0.11 -0.02 -0.00 -0.00 0.02 6 6 0.00 -0.01 -0.09 -0.10 0.15 -0.01 0.00 0.00 -0.02 7 6 -0.00 -0.00 0.04 0.06 0.02 0.00 0.00 0.00 0.03 8 6 0.01 0.01 0.00 -0.26 -0.21 0.00 -0.00 0.00 -0.16 9 1 0.03 0.00 0.03 -0.68 -0.06 0.02 0.00 -0.01 0.95 10 6 -0.01 0.00 0.02 0.15 -0.08 0.00 -0.00 0.00 0.03 11 8 0.00 0.00 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 -0.01 12 1 -0.01 0.00 -0.15 0.22 -0.04 -0.02 -0.00 0.00 -0.20 13 1 0.01 -0.01 0.65 -0.22 0.05 0.10 0.00 0.00 0.10 14 1 0.00 -0.01 0.72 -0.03 0.12 0.09 0.00 -0.00 -0.13 15 8 -0.01 -0.01 -0.02 0.28 0.17 -0.01 -0.00 0.01 0.00 16 1 -0.01 0.01 -0.00 0.02 -0.08 0.02 -0.01 0.00 0.00 17 1 0.00 0.01 -0.00 0.07 -0.17 0.02 -0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 937.6150 947.9536 958.2797 Red. masses -- 1.3484 5.6697 4.2187 Frc consts -- 0.6984 3.0018 2.2825 IR Inten -- 0.9891 50.4700 8.8454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.16 0.38 0.01 -0.03 0.22 -0.01 2 8 0.00 0.00 0.00 -0.16 -0.18 -0.03 -0.15 0.03 -0.00 3 6 0.00 0.00 -0.02 -0.03 0.02 0.03 0.09 -0.08 0.01 4 6 -0.00 -0.00 -0.02 0.01 0.03 -0.03 -0.04 -0.04 -0.01 5 6 0.00 -0.00 0.11 -0.01 0.08 0.02 0.03 -0.01 0.00 6 6 -0.00 0.00 -0.12 0.05 -0.17 -0.01 -0.14 0.20 0.00 7 6 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.05 -0.01 0.00 8 6 0.00 -0.00 0.04 -0.08 0.19 -0.01 0.16 -0.20 -0.01 9 1 0.01 -0.00 -0.17 -0.21 0.24 0.09 0.51 -0.34 0.05 10 6 -0.00 0.00 0.03 0.09 -0.04 0.00 -0.14 0.07 0.00 11 8 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.00 12 1 -0.00 0.00 -0.14 0.17 0.01 -0.03 -0.25 -0.00 -0.01 13 1 0.01 -0.00 0.72 -0.03 -0.24 0.05 -0.16 0.18 -0.00 14 1 0.01 -0.00 -0.63 -0.39 0.22 -0.09 0.42 -0.15 -0.02 15 8 -0.00 0.00 0.01 0.06 -0.23 0.02 0.12 -0.11 0.02 16 1 0.01 -0.01 -0.00 0.09 0.17 0.00 -0.12 -0.03 -0.01 17 1 -0.01 -0.01 -0.00 0.17 0.38 0.01 -0.09 0.03 -0.00 22 23 24 A A A Frequencies -- 1021.2888 1057.9734 1111.5756 Red. masses -- 1.8079 4.3282 2.6424 Frc consts -- 1.1110 2.8544 1.9237 IR Inten -- 1.5764 118.6707 58.2238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.39 -0.11 0.09 -0.04 0.02 -0.03 2 8 0.00 -0.00 -0.00 -0.20 -0.05 -0.04 0.07 -0.09 0.01 3 6 0.00 -0.00 0.00 -0.05 0.11 0.00 -0.10 0.15 0.00 4 6 0.00 -0.00 0.01 -0.10 -0.04 -0.00 0.15 0.06 -0.00 5 6 0.00 0.00 0.01 0.01 -0.02 -0.00 0.01 -0.07 -0.00 6 6 -0.00 0.00 -0.04 0.02 0.04 0.00 -0.04 0.11 0.00 7 6 0.00 -0.00 0.11 -0.02 -0.04 0.00 -0.13 -0.01 0.00 8 6 -0.00 0.00 -0.03 0.02 -0.00 -0.00 -0.07 -0.11 -0.00 9 1 -0.00 -0.00 0.16 0.51 -0.19 0.01 0.48 -0.33 -0.01 10 6 -0.00 0.00 -0.23 0.00 0.00 -0.00 0.10 -0.03 -0.00 11 8 0.00 -0.00 0.06 0.01 0.00 0.00 -0.00 0.01 0.00 12 1 0.01 -0.00 0.93 0.02 0.01 0.01 0.19 0.02 0.00 13 1 0.00 -0.00 0.21 0.05 0.06 -0.01 0.32 0.42 0.00 14 1 0.00 0.00 -0.04 0.35 -0.15 0.00 -0.12 -0.03 0.00 15 8 0.00 -0.00 -0.00 -0.11 0.13 -0.03 -0.05 -0.05 0.01 16 1 0.00 0.00 -0.00 0.43 -0.14 0.05 -0.03 0.24 0.01 17 1 -0.00 -0.00 -0.00 0.26 -0.05 -0.04 0.14 0.32 0.04 25 26 27 A A A Frequencies -- 1137.5711 1145.3548 1201.2138 Red. masses -- 1.4840 1.5481 1.2730 Frc consts -- 1.1314 1.1965 1.0822 IR Inten -- 8.7476 1.7910 3.7687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.18 -0.04 0.00 0.04 0.01 -0.02 -0.00 2 8 0.00 -0.01 -0.05 0.05 -0.02 -0.01 -0.01 -0.01 0.03 3 6 0.01 -0.01 -0.00 -0.04 0.03 0.00 0.00 0.05 0.01 4 6 0.02 0.02 -0.00 0.03 -0.00 0.00 0.05 0.04 -0.01 5 6 -0.02 -0.02 -0.00 0.10 0.04 -0.00 0.00 -0.05 0.00 6 6 0.02 0.01 0.00 -0.11 -0.03 0.00 -0.02 0.00 0.00 7 6 0.01 0.02 0.00 -0.07 -0.04 0.00 0.09 0.01 -0.00 8 6 0.01 -0.03 -0.00 -0.03 0.06 0.00 0.00 -0.04 -0.00 9 1 -0.04 -0.01 0.01 0.08 0.02 0.00 -0.30 0.08 0.01 10 6 -0.00 0.00 0.00 0.04 -0.01 0.00 -0.04 0.01 -0.00 11 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 12 1 -0.02 -0.01 -0.00 0.11 0.04 -0.00 -0.11 -0.03 0.00 13 1 0.13 0.10 -0.00 -0.48 -0.34 0.00 -0.13 -0.10 0.00 14 1 -0.20 0.05 0.00 0.70 -0.18 -0.00 0.06 -0.07 -0.00 15 8 0.01 -0.00 -0.05 0.01 -0.00 -0.01 -0.03 -0.00 -0.03 16 1 0.58 -0.23 -0.14 0.14 0.00 -0.04 -0.20 -0.51 0.01 17 1 -0.56 0.24 -0.33 -0.15 0.11 -0.08 0.28 0.68 0.02 28 29 30 A A A Frequencies -- 1214.3598 1277.6282 1286.5298 Red. masses -- 1.7738 2.1043 2.4317 Frc consts -- 1.5412 2.0238 2.3714 IR Inten -- 0.7963 229.1156 271.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.04 0.01 -0.00 -0.04 0.02 -0.00 2 8 -0.02 -0.03 -0.03 0.07 -0.03 0.00 0.06 -0.06 -0.00 3 6 -0.01 0.09 -0.00 -0.11 0.08 0.00 0.03 0.17 0.00 4 6 0.11 0.06 0.00 -0.07 -0.08 0.00 -0.15 0.02 0.00 5 6 0.00 -0.07 -0.00 -0.07 -0.03 0.00 -0.14 -0.01 0.00 6 6 -0.04 0.01 -0.00 0.10 0.02 -0.00 0.08 0.02 -0.00 7 6 0.14 0.03 -0.00 0.15 0.08 -0.00 0.06 -0.15 -0.00 8 6 0.01 -0.06 -0.00 -0.08 0.04 0.00 -0.04 0.01 0.00 9 1 -0.41 0.10 -0.00 0.66 -0.24 -0.01 -0.32 0.12 -0.00 10 6 -0.06 0.02 0.00 -0.03 -0.00 0.00 -0.05 0.02 0.00 11 8 -0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 12 1 -0.19 -0.06 -0.00 -0.23 -0.13 0.00 0.07 0.09 -0.00 13 1 -0.24 -0.16 -0.00 -0.38 -0.41 0.00 0.42 0.30 0.00 14 1 0.02 -0.08 0.00 -0.17 -0.01 0.00 0.61 -0.30 -0.01 15 8 -0.07 -0.02 0.03 0.07 -0.00 -0.00 0.08 -0.03 0.00 16 1 0.25 0.68 0.01 0.02 0.00 -0.02 0.03 0.02 -0.03 17 1 -0.09 -0.31 -0.00 -0.01 0.05 0.01 -0.05 -0.06 0.01 31 32 33 A A A Frequencies -- 1381.7445 1430.7581 1432.5633 Red. masses -- 2.9893 1.3706 1.5911 Frc consts -- 3.3627 1.6530 1.9238 IR Inten -- 3.1186 0.0097 20.4781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 -0.04 -0.10 -0.00 0.01 0.01 -0.00 2 8 0.02 -0.03 -0.00 -0.04 0.03 -0.00 0.01 -0.01 -0.00 3 6 -0.04 -0.03 0.00 -0.02 -0.06 -0.00 -0.07 -0.02 0.00 4 6 -0.11 0.21 0.00 -0.04 -0.01 0.00 -0.04 0.08 0.00 5 6 0.00 -0.06 -0.00 -0.02 0.03 0.00 0.02 -0.04 -0.00 6 6 -0.03 -0.17 -0.00 0.00 -0.03 -0.00 -0.02 -0.05 -0.00 7 6 -0.04 0.23 0.00 -0.01 0.02 0.00 0.04 0.11 0.00 8 6 0.06 -0.07 -0.00 0.04 0.01 -0.00 0.04 -0.02 -0.00 9 1 0.03 -0.06 0.00 0.02 0.02 0.00 0.07 -0.02 -0.00 10 6 0.11 -0.04 -0.00 0.00 0.00 -0.00 -0.08 0.03 0.00 11 8 -0.03 0.05 0.00 -0.00 -0.00 0.00 -0.01 -0.09 -0.00 12 1 -0.52 -0.47 0.00 -0.01 -0.01 0.00 0.75 0.60 -0.00 13 1 0.26 0.06 -0.00 0.11 0.05 -0.00 0.01 -0.02 -0.00 14 1 0.38 -0.22 -0.00 0.08 -0.01 -0.00 0.02 -0.05 -0.00 15 8 0.03 -0.02 0.00 0.07 -0.01 0.00 0.01 -0.00 0.00 16 1 -0.02 -0.16 -0.02 0.24 0.65 0.00 0.02 -0.05 -0.02 17 1 -0.01 -0.20 0.03 0.24 0.64 0.01 0.02 -0.06 0.03 34 35 36 A A A Frequencies -- 1474.5047 1518.2971 1544.2097 Red. masses -- 3.8512 3.0981 1.1456 Frc consts -- 4.9333 4.2078 1.6095 IR Inten -- 233.7150 135.2043 5.7670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 -0.00 0.00 -0.08 0.03 -0.01 2 8 -0.06 0.03 -0.00 -0.01 0.04 0.00 -0.02 0.00 -0.00 3 6 0.26 -0.03 -0.00 -0.02 -0.19 -0.00 0.02 -0.03 -0.00 4 6 0.07 0.06 -0.00 0.20 0.08 -0.00 0.04 0.02 0.00 5 6 -0.21 -0.02 0.00 -0.14 0.08 0.00 -0.03 0.01 0.00 6 6 0.24 0.06 -0.00 -0.05 -0.07 -0.00 0.01 0.01 -0.00 7 6 -0.17 0.12 0.00 0.17 -0.04 -0.00 0.01 -0.01 -0.00 8 6 -0.10 -0.10 -0.00 -0.15 0.11 0.00 -0.02 0.01 0.00 9 1 -0.02 -0.16 0.00 0.47 -0.13 -0.00 0.05 -0.02 -0.00 10 6 0.06 0.01 -0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 11 8 -0.02 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 12 1 0.23 0.13 -0.00 -0.06 0.00 0.00 -0.01 -0.01 0.00 13 1 -0.41 -0.51 0.00 0.38 0.27 -0.00 0.00 -0.00 -0.00 14 1 0.32 -0.23 -0.00 0.47 -0.14 -0.00 0.06 -0.02 -0.00 15 8 -0.03 -0.03 0.00 -0.06 -0.01 0.00 -0.02 0.01 -0.00 16 1 -0.09 0.13 0.06 -0.22 0.00 0.11 0.59 -0.21 -0.32 17 1 -0.09 0.10 -0.10 -0.16 -0.00 -0.16 0.47 -0.17 0.49 37 38 39 A A A Frequencies -- 1631.7683 1655.1157 1750.5345 Red. masses -- 7.1133 7.3756 9.9502 Frc consts -- 11.1594 11.9044 17.9649 IR Inten -- 56.8413 24.1579 350.3585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.00 -0.05 -0.00 0.00 -0.01 -0.00 -0.00 2 8 -0.02 0.01 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 3 6 0.29 -0.08 -0.00 0.35 0.24 0.00 0.04 0.00 0.00 4 6 -0.24 0.33 0.00 -0.02 -0.31 -0.00 -0.04 0.02 0.00 5 6 0.28 -0.22 -0.00 0.08 0.16 -0.00 0.06 -0.02 -0.00 6 6 -0.06 0.09 0.00 -0.23 -0.26 0.00 -0.06 -0.00 0.00 7 6 0.10 -0.15 -0.00 0.11 0.26 0.00 0.01 -0.09 -0.00 8 6 -0.32 0.09 0.00 -0.23 -0.11 -0.00 -0.05 0.04 0.00 9 1 0.34 -0.19 -0.00 0.09 -0.27 -0.00 0.07 0.01 0.00 10 6 -0.05 -0.06 0.00 -0.01 -0.02 -0.00 0.35 0.61 0.00 11 8 0.03 0.05 -0.00 -0.01 -0.01 0.00 -0.21 -0.41 -0.00 12 1 0.00 -0.02 -0.00 0.16 0.10 -0.00 -0.50 -0.05 0.00 13 1 -0.16 0.01 -0.00 0.41 0.28 -0.00 0.01 0.04 -0.00 14 1 -0.43 0.02 0.00 0.04 0.20 0.00 -0.06 0.02 0.00 15 8 0.01 -0.02 0.00 -0.02 0.02 -0.00 0.01 -0.00 -0.00 16 1 0.06 0.22 0.02 0.08 0.04 -0.05 0.01 0.01 -0.01 17 1 0.05 0.16 -0.02 0.02 0.04 0.06 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 2886.2237 3026.0089 3101.4715 Red. masses -- 1.0828 1.0618 1.1097 Frc consts -- 5.3144 5.7283 6.2891 IR Inten -- 114.4440 100.2512 28.1627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.05 0.02 -0.05 0.04 -0.01 -0.09 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 0.05 -0.07 -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 -0.56 0.82 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.01 -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 0.36 -0.13 0.84 0.15 -0.06 0.33 17 1 -0.00 0.00 0.00 0.23 -0.08 -0.30 -0.58 0.20 0.69 43 44 45 A A A Frequencies -- 3169.9253 3203.2535 3207.7681 Red. masses -- 1.0889 1.0934 1.0919 Frc consts -- 6.4467 6.6104 6.6199 IR Inten -- 4.0530 2.0477 4.0975 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 0.00 0.02 0.00 -0.03 -0.08 -0.00 0.00 0.01 0.00 6 6 0.05 -0.06 -0.00 0.01 -0.01 -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 -0.01 -0.00 -0.03 -0.08 -0.00 9 1 -0.00 -0.01 -0.00 0.04 0.10 0.00 0.36 0.92 0.01 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 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.63 0.75 0.01 -0.13 0.14 0.00 0.00 -0.01 -0.00 14 1 -0.06 -0.18 -0.00 0.34 0.91 0.00 -0.04 -0.10 -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 298.150 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 -- 625.948058 2405.879930 3018.870676 X 0.999813 -0.019273 0.001283 Y 0.019274 0.999814 -0.000805 Z -0.001267 0.000829 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13837 0.03600 0.02869 Rotational constants (GHZ): 2.88321 0.75014 0.59782 Zero-point vibrational energy 327706.4 (Joules/Mol) 78.32371 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.08 148.26 262.00 284.76 328.89 (Kelvin) 512.61 542.98 624.64 665.58 859.16 862.87 913.18 1058.54 1078.15 1146.85 1182.09 1196.53 1303.26 1349.02 1363.89 1378.75 1469.41 1522.19 1599.31 1636.71 1647.91 1728.28 1747.19 1838.22 1851.03 1988.02 2058.54 2061.14 2121.48 2184.49 2221.77 2347.75 2381.34 2518.63 4152.63 4353.75 4462.33 4560.82 4608.77 4615.26 Zero-point correction= 0.124817 (Hartree/Particle) Thermal correction to Energy= 0.133371 Thermal correction to Enthalpy= 0.134315 Thermal correction to Gibbs Free Energy= 0.090505 Sum of electronic and zero-point Energies= -534.143198 Sum of electronic and thermal Energies= -534.134644 Sum of electronic and thermal Enthalpies= -534.133700 Sum of electronic and thermal Free Energies= -534.177509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.691 32.191 92.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 29.898 Vibrational 81.914 26.229 21.380 Vibration 1 0.597 1.972 4.395 Vibration 2 0.605 1.947 3.396 Vibration 3 0.630 1.864 2.307 Vibration 4 0.637 1.843 2.152 Vibration 5 0.651 1.797 1.890 Vibration 6 0.732 1.562 1.138 Vibration 7 0.748 1.518 1.050 Vibration 8 0.795 1.396 0.845 Vibration 9 0.820 1.333 0.759 Vibration 10 0.955 1.038 0.455 Vibration 11 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.234765D-41 -41.629367 -95.855160 Total V=0 0.605780D+16 15.782315 36.340124 Vib (Bot) 0.425825D-55 -55.370769 -127.495908 Vib (Bot) 1 0.333472D+01 0.523059 1.204388 Vib (Bot) 2 0.199045D+01 0.298951 0.688360 Vib (Bot) 3 0.110219D+01 0.042257 0.097299 Vib (Bot) 4 0.100827D+01 0.003576 0.008233 Vib (Bot) 5 0.862144D+00 -0.064420 -0.148332 Vib (Bot) 6 0.515726D+00 -0.287581 -0.662180 Vib (Bot) 7 0.479963D+00 -0.318793 -0.734047 Vib (Bot) 8 0.400037D+00 -0.397900 -0.916199 Vib (Bot) 9 0.366881D+00 -0.435475 -1.002717 Vib (Bot) 10 0.250791D+00 -0.600688 -1.383136 Vib (Bot) 11 0.249048D+00 -0.603716 -1.390108 Vib (V=0) 0.109879D+03 2.040913 4.699375 Vib (V=0) 1 0.387199D+01 0.587935 1.353770 Vib (V=0) 2 0.255229D+01 0.406930 0.936990 Vib (V=0) 3 0.171030D+01 0.233072 0.536668 Vib (V=0) 4 0.162543D+01 0.210969 0.485775 Vib (V=0) 5 0.149664D+01 0.175118 0.403223 Vib (V=0) 6 0.121831D+01 0.085759 0.197467 Vib (V=0) 7 0.119308D+01 0.076671 0.176541 Vib (V=0) 8 0.114034D+01 0.057033 0.131322 Vib (V=0) 9 0.112016D+01 0.049281 0.113474 Vib (V=0) 10 0.105937D+01 0.025048 0.057675 Vib (V=0) 11 0.105859D+01 0.024729 0.056940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722318D+08 7.858728 18.095391 Rotational 0.763263D+06 5.882674 13.545357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039165 0.000020097 -0.000115663 2 8 -0.000001014 -0.000010508 0.000075779 3 6 -0.000022873 0.000009673 -0.000060180 4 6 0.000017611 -0.000007156 0.000068541 5 6 0.000022098 -0.000005127 0.000019870 6 6 0.000008976 0.000007651 -0.000039585 7 6 -0.000047590 -0.000005514 0.000014321 8 6 0.000052616 -0.000000916 0.000021622 9 1 -0.000006525 0.000001264 -0.000002569 10 6 0.000006379 -0.000001765 0.000003729 11 8 0.000000861 0.000001017 -0.000001001 12 1 -0.000001579 -0.000000609 0.000000498 13 1 -0.000000697 -0.000001518 0.000004171 14 1 -0.000004183 0.000000405 -0.000004024 15 8 -0.000066498 -0.000007098 -0.000012379 16 1 0.000002254 0.000001297 0.000016228 17 1 0.000000999 -0.000001191 0.000010642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115663 RMS 0.000029372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065756 RMS 0.000012480 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 --- 0.00066 0.00725 0.01527 0.01595 0.01708 Eigenvalues --- 0.01814 0.01913 0.02167 0.02438 0.02776 Eigenvalues --- 0.02968 0.07567 0.08010 0.09615 0.10050 Eigenvalues --- 0.10278 0.10794 0.11573 0.12125 0.13971 Eigenvalues --- 0.17053 0.18134 0.19025 0.19381 0.21489 Eigenvalues --- 0.22280 0.23420 0.26870 0.29010 0.29759 Eigenvalues --- 0.30273 0.30867 0.32632 0.34585 0.35383 Eigenvalues --- 0.35975 0.36338 0.37409 0.38325 0.40667 Eigenvalues --- 0.43173 0.44948 0.47543 0.51472 0.82116 Angle between quadratic step and forces= 32.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006893 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70223 0.00007 0.00000 0.00041 0.00041 2.70264 R2 2.71767 -0.00004 0.00000 -0.00031 -0.00031 2.71736 R3 2.06747 -0.00001 0.00000 -0.00003 -0.00003 2.06744 R4 2.05954 -0.00000 0.00000 -0.00002 -0.00002 2.05952 R5 2.59319 -0.00001 0.00000 -0.00009 -0.00009 2.59310 R6 2.63595 -0.00003 0.00000 -0.00011 -0.00011 2.63584 R7 2.58428 0.00003 0.00000 0.00011 0.00011 2.58440 R8 2.60189 0.00001 0.00000 0.00002 0.00002 2.60191 R9 2.57601 0.00005 0.00000 0.00019 0.00019 2.57620 R10 2.64336 -0.00002 0.00000 -0.00008 -0.00008 2.64328 R11 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 R12 2.63603 0.00002 0.00000 0.00009 0.00009 2.63613 R13 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R14 2.66777 -0.00003 0.00000 -0.00012 -0.00012 2.66766 R15 2.78219 0.00001 0.00000 0.00003 0.00003 2.78222 R16 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R17 2.28993 -0.00000 0.00000 -0.00001 -0.00001 2.28992 R18 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09750 A1 1.87615 -0.00001 0.00000 -0.00001 -0.00001 1.87614 A2 1.91458 -0.00001 0.00000 -0.00024 -0.00024 1.91434 A3 1.91268 -0.00001 0.00000 -0.00016 -0.00016 1.91252 A4 1.90408 0.00001 0.00000 0.00016 0.00016 1.90425 A5 1.90615 0.00001 0.00000 0.00014 0.00014 1.90630 A6 1.94872 0.00001 0.00000 0.00010 0.00010 1.94882 A7 1.85355 -0.00001 0.00000 -0.00012 -0.00012 1.85343 A8 1.90925 0.00001 0.00000 0.00012 0.00012 1.90937 A9 2.24293 -0.00000 0.00000 0.00001 0.00001 2.24293 A10 2.13080 -0.00001 0.00000 -0.00013 -0.00013 2.13067 A11 2.13332 0.00001 0.00000 0.00012 0.00012 2.13344 A12 1.91682 -0.00001 0.00000 -0.00006 -0.00006 1.91676 A13 2.23290 -0.00001 0.00000 -0.00006 -0.00006 2.23284 A14 2.03162 -0.00000 0.00000 -0.00002 -0.00002 2.03160 A15 2.11976 -0.00001 0.00000 -0.00006 -0.00006 2.11969 A16 2.13181 0.00001 0.00000 0.00009 0.00009 2.13190 A17 2.12277 -0.00000 0.00000 -0.00004 -0.00004 2.12273 A18 2.08312 0.00001 0.00000 0.00007 0.00007 2.08320 A19 2.07729 -0.00000 0.00000 -0.00003 -0.00003 2.07725 A20 2.11189 0.00000 0.00000 0.00002 0.00002 2.11191 A21 2.07806 -0.00001 0.00000 -0.00006 -0.00006 2.07800 A22 2.09323 0.00001 0.00000 0.00004 0.00004 2.09328 A23 2.03596 0.00001 0.00000 0.00005 0.00005 2.03601 A24 2.14735 -0.00001 0.00000 -0.00011 -0.00011 2.14724 A25 2.09987 0.00000 0.00000 0.00005 0.00005 2.09993 A26 2.18245 0.00000 0.00000 0.00000 0.00000 2.18245 A27 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 A28 2.10223 -0.00000 0.00000 -0.00000 -0.00000 2.10223 A29 1.85254 0.00001 0.00000 0.00006 0.00006 1.85260 D1 -0.16665 0.00000 0.00000 0.00001 0.00001 -0.16665 D2 1.90159 0.00000 0.00000 0.00006 0.00006 1.90165 D3 -2.23632 -0.00000 0.00000 -0.00007 -0.00007 -2.23640 D4 0.16382 -0.00000 0.00000 0.00005 0.00005 0.16387 D5 -1.91117 0.00001 0.00000 0.00026 0.00026 -1.91092 D6 2.23768 -0.00001 0.00000 -0.00006 -0.00006 2.23762 D7 0.10762 -0.00000 0.00000 -0.00007 -0.00007 0.10755 D8 -3.05609 -0.00000 0.00000 -0.00002 -0.00002 -3.05611 D9 3.12010 0.00000 0.00000 0.00009 0.00009 3.12019 D10 -0.00500 -0.00000 0.00000 0.00008 0.00008 -0.00491 D11 -0.00107 -0.00000 0.00000 0.00005 0.00005 -0.00102 D12 -3.12616 -0.00000 0.00000 0.00004 0.00004 -3.12612 D13 -3.11891 -0.00000 0.00000 -0.00007 -0.00007 -3.11897 D14 0.02026 -0.00000 0.00000 -0.00009 -0.00009 0.02017 D15 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D16 3.13723 -0.00000 0.00000 -0.00003 -0.00003 3.13719 D17 0.00285 -0.00000 0.00000 -0.00005 -0.00005 0.00280 D18 -3.13818 -0.00000 0.00000 -0.00001 -0.00001 -3.13818 D19 3.12477 0.00000 0.00000 -0.00004 -0.00004 3.12472 D20 -0.01626 0.00000 0.00000 -0.00000 -0.00000 -0.01626 D21 -0.09925 -0.00000 0.00000 -0.00010 -0.00010 -0.09934 D22 3.06004 -0.00000 0.00000 -0.00011 -0.00011 3.05993 D23 -0.00166 0.00000 0.00000 0.00002 0.00002 -0.00164 D24 3.13807 0.00000 0.00000 0.00001 0.00001 3.13808 D25 3.13936 0.00000 0.00000 -0.00002 -0.00002 3.13934 D26 -0.00410 -0.00000 0.00000 -0.00003 -0.00003 -0.00412 D27 -0.00130 -0.00000 0.00000 0.00001 0.00001 -0.00129 D28 3.14109 -0.00000 0.00000 0.00001 0.00001 3.14110 D29 -3.14104 0.00000 0.00000 0.00002 0.00002 -3.14102 D30 0.00136 0.00000 0.00000 0.00001 0.00001 0.00137 D31 0.00307 -0.00000 0.00000 -0.00002 -0.00002 0.00305 D32 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D33 -3.13933 -0.00000 0.00000 -0.00001 -0.00001 -3.13934 D34 0.00462 0.00000 0.00000 0.00001 0.00001 0.00463 D35 -3.13969 -0.00000 0.00000 -0.00006 -0.00006 -3.13975 D36 0.00223 0.00000 0.00000 -0.00004 -0.00004 0.00219 D37 0.00270 -0.00000 0.00000 -0.00006 -0.00006 0.00263 D38 -3.13856 0.00000 0.00000 -0.00005 -0.00005 -3.13861 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.266649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.4381 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3723 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3675 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3769 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3632 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! 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) 1.4117 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4723 -DE/DX = 0.0 ! ! 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) 107.4956 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.6973 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5883 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.096 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2144 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.6535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2006 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.3919 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.5102 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0857 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2304 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.826 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.9358 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.4032 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.4532 -DE/DX = 0.0 ! ! A16 A(6,5,14) 122.1436 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.626 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.3541 -DE/DX = 0.0 ! ! A19 A(7,6,13) 119.0198 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0024 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.0641 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9334 -DE/DX = 0.0 ! ! A23 A(3,8,7) 116.6519 -DE/DX = 0.0 ! ! A24 A(3,8,9) 123.034 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3139 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.0452 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.5057 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.4491 -DE/DX = 0.0 ! ! A29 A(1,15,4) 106.1428 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -9.5486 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 108.9531 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -128.1318 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 9.3862 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -109.5022 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 128.2099 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 6.166 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -175.1012 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 178.7686 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) -0.2863 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.0611 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) -179.116 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) -178.7001 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 1.1606 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.1109 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.7498 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1632 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -179.8043 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 179.0359 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) -0.9316 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) -5.6864 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 175.3273 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0952 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.7981 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.872 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.2347 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0747 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9714 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9684 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.0777 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.1759 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.6888 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.8705 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.2647 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) -179.8911 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 0.1279 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 0.1545 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -179.8265 -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 0.167791D+01 0.426481D+01 0.142259D+02 x -0.117539D+00 -0.298754D+00 -0.996535D+00 y 0.146866D+00 0.373295D+00 0.124518D+01 z -0.166733D+01 -0.423793D+01 -0.141362D+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 0.106139D+03 0.157281D+02 0.174999D+02 aniso 0.837375D+02 0.124086D+02 0.138064D+02 xx 0.119704D+03 0.177384D+02 0.197366D+02 yx 0.317106D+01 0.469902D+00 0.522837D+00 yy 0.596087D+02 0.883310D+01 0.982815D+01 zx 0.230470D+02 0.341522D+01 0.379994D+01 zy -0.884510D+01 -0.131071D+01 -0.145836D+01 zz 0.139103D+03 0.206130D+02 0.229350D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00551200 -0.01792128 -0.00959621 8 -0.18181057 -0.11676094 -2.70351060 6 2.24993478 -0.25720058 -3.59318530 6 3.91108696 -0.51594177 -1.56294506 6 6.48123927 -0.74951948 -1.89397160 6 7.35369204 -0.70760957 -4.38884854 6 5.70196423 -0.44676823 -6.42659820 6 3.07194196 -0.21699668 -6.04292213 1 1.80930420 -0.02528108 -7.63897531 6 6.73622672 -0.41472994 -9.00920559 8 5.49409543 -0.19580762 -10.92047271 1 8.82173941 -0.61279703 -9.11371576 1 9.36236230 -0.87845070 -4.75329344 1 7.74723111 -0.95482064 -0.30254332 8 2.59109574 -0.53425155 0.64909753 1 -0.49683169 1.87430189 0.65489978 1 -1.20660063 -1.46146933 0.82026361 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167791D+01 0.426481D+01 0.142259D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.167791D+01 0.426481D+01 0.142259D+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 0.106139D+03 0.157281D+02 0.174999D+02 aniso 0.837375D+02 0.124086D+02 0.138064D+02 xx 0.116601D+03 0.172785D+02 0.192250D+02 yx -0.547027D+01 -0.810611D+00 -0.901926D+00 yy 0.587077D+02 0.869958D+01 0.967959D+01 zx -0.210407D+02 -0.311790D+01 -0.346914D+01 zy -0.132846D+01 -0.196857D+00 -0.219033D+00 zz 0.143107D+03 0.212063D+02 0.235952D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\02-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H6O3 piperonal\\0,1\C,0.0032945346,0.009011577,0.005671 842\O,0.0044340328,-0.0639683265,1.4337650968\C,1.3212991454,-0.027187 2087,1.8179545942\C,2.1233409422,0.2059474639,0.7007773204\C,3.4927104 746,0.3179266627,0.7903899416\C,4.0456713625,0.1816953294,2.0680166867 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IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 50 minutes 27.7 seconds. Elapsed time: 0 days 0 hours 50 minutes 39.3 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 12:34:20 2026.