Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385388/Gau-575331.inp" -scrdir="/scratch/webmo-1704971/385388/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 575332. 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 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C8H6O3 piperonal conformer 2 ---------------------------- 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 1.42996 B2 1.37226 B3 1.39489 B4 1.37686 B5 1.3988 B6 1.39493 B7 1.36754 B8 1.0817 B9 1.47227 B10 1.21178 B11 1.10995 B12 1.08407 B13 1.08159 B14 1.36317 B15 1.09406 B16 1.08986 A1 106.20059 A2 109.39187 A3 122.2304 A4 116.40316 A5 121.62603 A6 122.08574 A7 123.034 A8 119.06417 A9 125.04519 A10 114.50567 A11 119.35411 A12 121.45316 A13 109.82599 A14 109.69728 A15 109.58827 D1 6.16599 D2 178.76855 D3 0.16322 D4 -0.09529 D5 -0.06108 D6 179.74976 D7 179.97139 D8 -0.19554 D9 179.82349 D10 179.7981 D11 -179.80432 D12 -179.1159 D13 108.95308 D14 -128.13182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 estimate D2E/DX2 ! ! R2 R(1,15) 1.4381 estimate D2E/DX2 ! ! R3 R(1,16) 1.0941 estimate D2E/DX2 ! ! R4 R(1,17) 1.0899 estimate D2E/DX2 ! ! R5 R(2,3) 1.3723 estimate D2E/DX2 ! ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! ! R7 R(3,8) 1.3675 estimate D2E/DX2 ! ! R8 R(4,5) 1.3769 estimate D2E/DX2 ! ! R9 R(4,15) 1.3632 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) 1.3949 estimate D2E/DX2 ! ! R13 R(6,13) 1.0841 estimate D2E/DX2 ! ! R14 R(7,8) 1.4117 estimate D2E/DX2 ! ! R15 R(7,10) 1.4723 estimate D2E/DX2 ! ! R16 R(8,9) 1.0817 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) 107.4956 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.6973 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.5883 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.096 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.2144 estimate D2E/DX2 ! ! A6 A(16,1,17) 111.6535 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.2006 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.3919 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.5102 estimate D2E/DX2 ! ! A10 A(4,3,8) 122.0857 estimate D2E/DX2 ! ! A11 A(3,4,5) 122.2304 estimate D2E/DX2 ! ! A12 A(3,4,15) 109.826 estimate D2E/DX2 ! ! A13 A(5,4,15) 127.9357 estimate D2E/DX2 ! ! A14 A(4,5,6) 116.4032 estimate D2E/DX2 ! ! A15 A(4,5,14) 121.4532 estimate D2E/DX2 ! ! A16 A(6,5,14) 122.1437 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.626 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.3541 estimate D2E/DX2 ! ! A19 A(7,6,13) 119.0198 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.0024 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.0642 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.9334 estimate D2E/DX2 ! ! A23 A(3,8,7) 116.6519 estimate D2E/DX2 ! ! A24 A(3,8,9) 123.034 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.3139 estimate D2E/DX2 ! ! A26 A(7,10,11) 125.0452 estimate D2E/DX2 ! ! A27 A(7,10,12) 114.5057 estimate D2E/DX2 ! ! A28 A(11,10,12) 120.4491 estimate D2E/DX2 ! ! A29 A(1,15,4) 106.1427 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -9.5487 estimate D2E/DX2 ! ! D2 D(16,1,2,3) 108.9531 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -128.1318 estimate D2E/DX2 ! ! D4 D(2,1,15,4) 9.3863 estimate D2E/DX2 ! ! D5 D(16,1,15,4) -109.5022 estimate D2E/DX2 ! ! D6 D(17,1,15,4) 128.2099 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 6.166 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -175.1013 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 178.7685 estimate D2E/DX2 ! ! D10 D(2,3,4,15) -0.2863 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -0.0611 estimate D2E/DX2 ! ! D12 D(8,3,4,15) -179.1159 estimate D2E/DX2 ! ! D13 D(2,3,8,7) -178.7001 estimate D2E/DX2 ! ! D14 D(2,3,8,9) 1.1606 estimate D2E/DX2 ! ! D15 D(4,3,8,7) -0.111 estimate D2E/DX2 ! ! D16 D(4,3,8,9) 179.7498 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.1632 estimate D2E/DX2 ! ! D18 D(3,4,5,14) -179.8043 estimate D2E/DX2 ! ! D19 D(15,4,5,6) 179.0358 estimate D2E/DX2 ! ! D20 D(15,4,5,14) -0.9317 estimate D2E/DX2 ! ! D21 D(3,4,15,1) -5.6864 estimate D2E/DX2 ! ! D22 D(5,4,15,1) 175.3273 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0953 estimate D2E/DX2 ! ! D24 D(4,5,6,13) 179.7981 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.872 estimate D2E/DX2 ! ! D26 D(14,5,6,13) -0.2346 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.0747 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 179.9714 estimate D2E/DX2 ! ! D29 D(13,6,7,8) -179.9684 estimate D2E/DX2 ! ! D30 D(13,6,7,10) 0.0777 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.1759 estimate D2E/DX2 ! ! D32 D(6,7,8,9) -179.6888 estimate D2E/DX2 ! ! D33 D(10,7,8,3) -179.8705 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.2647 estimate D2E/DX2 ! ! D35 D(6,7,10,11) -0.1955 estimate D2E/DX2 ! ! D36 D(6,7,10,12) 179.8235 estimate D2E/DX2 ! ! D37 D(8,7,10,11) 179.85 estimate D2E/DX2 ! ! D38 D(8,7,10,12) -0.131 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 1.429957 3 6 0 1.317766 0.000000 1.812818 4 6 0 2.127488 0.141324 0.685837 5 6 0 3.500516 0.199081 0.770709 6 6 0 4.048920 0.104699 2.054064 7 6 0 3.244387 -0.038107 3.184619 8 6 0 1.837991 -0.091381 3.074242 9 1 0 1.224535 -0.197294 3.958846 10 6 0 3.881510 -0.132808 4.508511 11 8 0 5.076004 -0.100204 4.709809 12 1 0 3.171274 -0.241512 5.354525 13 1 0 5.125492 0.141435 2.175948 14 1 0 4.116235 0.311997 -0.111315 15 8 0 1.352597 0.227529 -0.432348 16 1 0 -0.334550 -0.974195 -0.368752 17 1 0 -0.634014 0.807664 -0.365386 --------------------------------------------------------------------- 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 3.589880 3.567611 2.426937 1.376860 0.000000 6 C 4.541353 4.098076 2.743787 2.359086 1.398804 7 C 4.546350 3.688677 2.365409 2.742912 2.439021 8 C 3.582949 2.467840 1.367544 2.417114 2.855630 9 H 4.148598 2.816681 2.157093 3.412121 3.937183 10 C 5.950666 4.955931 3.722524 4.214805 3.771800 11 O 6.925183 6.044278 4.746257 4.994440 4.253028 12 H 6.227861 5.051489 4.004686 4.799239 4.616697 13 H 5.570047 5.181426 3.827617 3.347904 2.149086 14 H 4.129543 4.406388 3.410434 2.149348 1.081586 15 O 1.438128 2.312892 2.256934 1.363168 2.462054 16 H 1.094055 2.072760 2.904901 2.901409 4.169254 17 H 1.089863 2.068224 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 1.411726 0.000000 9 H 3.420021 2.169001 1.081697 0.000000 10 C 2.471589 1.472272 2.496961 2.714002 0.000000 11 O 2.854798 2.384300 3.627656 3.925199 1.211776 12 H 3.432662 2.180644 2.645727 2.395761 1.109950 13 H 1.084073 2.142011 3.415963 4.302433 2.657735 14 H 2.176320 3.427226 3.937117 5.018716 4.647122 15 O 3.669808 4.090463 3.554362 4.413554 5.562134 16 H 5.123364 5.129473 4.165754 4.665021 6.501599 17 H 5.317684 5.325398 4.330143 4.812809 6.710389 11 12 13 14 15 11 O 0.000000 12 H 2.015843 0.000000 13 H 2.545838 3.750862 0.000000 14 H 4.932982 5.574472 2.505846 0.000000 15 O 6.357119 6.084036 4.587523 2.783504 0.000000 16 H 7.471930 6.751557 6.126352 4.640049 2.072353 17 H 7.693253 6.949703 6.330415 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 3.044906 -0.344510 0.078303 2 8 0 2.016479 -1.329690 -0.050285 3 6 0 0.826316 -0.647470 -0.015975 4 6 0 1.078768 0.724378 -0.012954 5 6 0 0.066209 1.657344 -0.006410 6 6 0 -1.240192 1.157422 0.000662 7 6 0 -1.498859 -0.213312 -0.000937 8 6 0 -0.444664 -1.152212 -0.011386 9 1 0 -0.658035 -2.212638 -0.017594 10 6 0 -2.896013 -0.677505 0.007436 11 8 0 -3.869086 0.044569 0.019215 12 1 0 -3.014525 -1.781099 0.002426 13 1 0 -2.074169 1.849968 0.009321 14 1 0 0.276354 2.718318 -0.007281 15 8 0 2.423374 0.947099 -0.038560 16 1 0 3.514483 -0.427985 1.062928 17 1 0 3.770945 -0.467200 -0.725200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4220575 0.6991004 0.5829426 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 572.9892968307 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= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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) = -534.266606138 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0037 ********************************************************************** 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19421 -19.18960 -19.11920 -10.31154 -10.26117 Alpha occ. eigenvalues -- -10.26018 -10.25608 -10.20343 -10.19929 -10.19578 Alpha occ. eigenvalues -- -10.19510 -1.15392 -1.06304 -1.04896 -0.88871 Alpha occ. eigenvalues -- -0.79453 -0.78256 -0.70988 -0.66617 -0.65060 Alpha occ. eigenvalues -- -0.60294 -0.54868 -0.54518 -0.53267 -0.51713 Alpha occ. eigenvalues -- -0.47918 -0.47031 -0.44614 -0.43178 -0.42802 Alpha occ. eigenvalues -- -0.40969 -0.40758 -0.40012 -0.39427 -0.37715 Alpha occ. eigenvalues -- -0.33440 -0.27601 -0.26469 -0.23486 Alpha virt. eigenvalues -- -0.07167 -0.03153 -0.00228 0.01115 0.01419 Alpha virt. eigenvalues -- 0.02332 0.02579 0.02909 0.03424 0.04251 Alpha virt. eigenvalues -- 0.05781 0.06062 0.06964 0.07618 0.07813 Alpha virt. eigenvalues -- 0.09936 0.10195 0.10295 0.10909 0.11961 Alpha virt. eigenvalues -- 0.12131 0.13554 0.13861 0.13976 0.14644 Alpha virt. eigenvalues -- 0.15314 0.16052 0.16113 0.16366 0.17491 Alpha virt. eigenvalues -- 0.17916 0.18404 0.19202 0.19596 0.19882 Alpha virt. eigenvalues -- 0.20709 0.20994 0.21836 0.22870 0.23168 Alpha virt. eigenvalues -- 0.24265 0.24407 0.25794 0.26076 0.26880 Alpha virt. eigenvalues -- 0.27099 0.27983 0.28527 0.28928 0.29024 Alpha virt. eigenvalues -- 0.29898 0.30654 0.31235 0.31973 0.32379 Alpha virt. eigenvalues -- 0.33693 0.34904 0.35132 0.36000 0.39278 Alpha virt. eigenvalues -- 0.40542 0.41083 0.42474 0.43264 0.44750 Alpha virt. eigenvalues -- 0.46123 0.47908 0.48348 0.50520 0.51055 Alpha virt. eigenvalues -- 0.51518 0.52027 0.53721 0.54180 0.56141 Alpha virt. eigenvalues -- 0.56901 0.58911 0.59545 0.60821 0.61267 Alpha virt. eigenvalues -- 0.61839 0.62432 0.62699 0.65573 0.65784 Alpha virt. eigenvalues -- 0.66727 0.68299 0.68999 0.69323 0.69621 Alpha virt. eigenvalues -- 0.72319 0.73095 0.74322 0.75597 0.76594 Alpha virt. eigenvalues -- 0.78200 0.78256 0.79324 0.79768 0.81131 Alpha virt. eigenvalues -- 0.83065 0.83789 0.86283 0.87632 0.88227 Alpha virt. eigenvalues -- 0.90278 0.91651 0.92898 0.94563 0.95663 Alpha virt. eigenvalues -- 0.96480 0.99215 1.00062 1.03657 1.04919 Alpha virt. eigenvalues -- 1.05816 1.07473 1.09848 1.10638 1.12891 Alpha virt. eigenvalues -- 1.13446 1.13863 1.14360 1.15444 1.18072 Alpha virt. eigenvalues -- 1.18215 1.19206 1.19740 1.21606 1.23096 Alpha virt. eigenvalues -- 1.25101 1.27873 1.30287 1.31080 1.32186 Alpha virt. eigenvalues -- 1.33206 1.33434 1.37233 1.40549 1.41552 Alpha virt. eigenvalues -- 1.44099 1.46637 1.47215 1.49853 1.53859 Alpha virt. eigenvalues -- 1.55433 1.56192 1.57044 1.61701 1.62838 Alpha virt. eigenvalues -- 1.64070 1.69640 1.70455 1.71823 1.74415 Alpha virt. eigenvalues -- 1.75174 1.75766 1.79024 1.79847 1.83285 Alpha virt. eigenvalues -- 1.84297 1.87635 1.93918 1.95996 1.96079 Alpha virt. eigenvalues -- 2.00054 2.01564 2.07917 2.10066 2.13817 Alpha virt. eigenvalues -- 2.16815 2.18475 2.19153 2.22382 2.23904 Alpha virt. eigenvalues -- 2.32837 2.35933 2.40336 2.40719 2.46495 Alpha virt. eigenvalues -- 2.51338 2.51967 2.55552 2.58759 2.60619 Alpha virt. eigenvalues -- 2.61618 2.62642 2.65579 2.67581 2.70782 Alpha virt. eigenvalues -- 2.72496 2.73184 2.74926 2.84807 2.85295 Alpha virt. eigenvalues -- 2.86982 2.88437 2.89285 2.92883 2.93505 Alpha virt. eigenvalues -- 3.05452 3.07188 3.09269 3.10472 3.12545 Alpha virt. eigenvalues -- 3.14283 3.16420 3.22073 3.24230 3.25200 Alpha virt. eigenvalues -- 3.27402 3.28176 3.30402 3.32485 3.32783 Alpha virt. eigenvalues -- 3.33785 3.34640 3.36648 3.38817 3.39180 Alpha virt. eigenvalues -- 3.41960 3.43369 3.46339 3.46518 3.50324 Alpha virt. eigenvalues -- 3.53458 3.54840 3.56334 3.58894 3.59539 Alpha virt. eigenvalues -- 3.60352 3.61756 3.64464 3.65450 3.66538 Alpha virt. eigenvalues -- 3.67492 3.73847 3.76443 3.77540 3.78663 Alpha virt. eigenvalues -- 3.82248 3.86366 3.91423 3.91934 3.97608 Alpha virt. eigenvalues -- 3.98642 4.01823 4.05975 4.07530 4.11614 Alpha virt. eigenvalues -- 4.13931 4.15526 4.20641 4.41666 4.48499 Alpha virt. eigenvalues -- 4.65563 4.76196 4.86018 5.00125 5.03852 Alpha virt. eigenvalues -- 5.04412 5.24128 5.27014 5.39820 5.55398 Alpha virt. eigenvalues -- 5.69031 5.93820 6.05089 6.79455 6.86367 Alpha virt. eigenvalues -- 6.92461 6.95315 6.98140 7.01607 7.06946 Alpha virt. eigenvalues -- 7.08250 7.10485 7.22178 7.25209 7.28928 Alpha virt. eigenvalues -- 7.33595 7.42603 7.51569 23.69377 23.93178 Alpha virt. eigenvalues -- 23.98958 24.05645 24.08559 24.13779 24.16122 Alpha virt. eigenvalues -- 24.23027 49.98972 50.01743 50.04450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765678 0.289706 0.137112 0.016748 -0.059169 0.030066 2 O 0.289706 8.440028 0.555423 0.181038 0.144472 0.002098 3 C 0.137112 0.555423 13.736507 0.516424 -0.605878 -0.774775 4 C 0.016748 0.181038 0.516424 8.307907 -1.063951 0.538279 5 C -0.059169 0.144472 -0.605878 -1.063951 10.251237 -1.235788 6 C 0.030066 0.002098 -0.774775 0.538279 -1.235788 6.939112 7 C -0.024838 0.022730 0.375246 -1.151442 0.905525 0.009269 8 C -0.428835 -1.019837 -7.349059 -2.012575 -1.629825 0.425852 9 H 0.002731 -0.000711 0.019243 0.011487 -0.017060 0.012702 10 C -0.031294 -0.014994 -1.432126 -0.125356 0.035856 0.013536 11 O 0.000665 -0.000013 0.097136 -0.010374 0.063985 -0.115701 12 H 0.000868 -0.000123 0.195368 0.017607 0.000761 -0.049100 13 H 0.000359 0.000218 -0.004058 0.027526 -0.095892 0.438669 14 H 0.000796 -0.000025 -0.008353 -0.124695 0.541980 -0.084774 15 O 0.267325 -0.018685 0.280910 0.333513 -0.810882 0.046257 16 H 0.398771 -0.059957 -0.011232 0.008566 0.022572 -0.004403 17 H 0.451538 -0.047724 0.013664 0.001487 -0.011412 0.003208 7 8 9 10 11 12 1 C -0.024838 -0.428835 0.002731 -0.031294 0.000665 0.000868 2 O 0.022730 -1.019837 -0.000711 -0.014994 -0.000013 -0.000123 3 C 0.375246 -7.349059 0.019243 -1.432126 0.097136 0.195368 4 C -1.151442 -2.012575 0.011487 -0.125356 -0.010374 0.017607 5 C 0.905525 -1.629825 -0.017060 0.035856 0.063985 0.000761 6 C 0.009269 0.425852 0.012702 0.013536 -0.115701 -0.049100 7 C 6.702184 -0.431882 -0.067081 -0.880892 0.045441 -0.079238 8 C -0.431882 17.065051 0.388851 1.507842 -0.097880 -0.062101 9 H -0.067081 0.388851 0.548650 -0.014494 0.000360 0.009202 10 C -0.880892 1.507842 -0.014494 6.168346 0.332077 0.300841 11 O 0.045441 -0.097880 0.000360 0.332077 8.162270 -0.066658 12 H -0.079238 -0.062101 0.009202 0.300841 -0.066658 0.654346 13 H -0.025298 0.019180 -0.000320 -0.018906 0.005490 0.000318 14 H 0.047027 -0.030543 0.000104 0.002445 0.000111 0.000032 15 O -0.055364 0.085086 -0.000131 -0.005545 0.000024 -0.000044 16 H 0.003996 0.026444 0.000004 0.000986 0.000001 0.000001 17 H -0.004368 -0.023775 0.000003 -0.000873 0.000000 0.000000 13 14 15 16 17 1 C 0.000359 0.000796 0.267325 0.398771 0.451538 2 O 0.000218 -0.000025 -0.018685 -0.059957 -0.047724 3 C -0.004058 -0.008353 0.280910 -0.011232 0.013664 4 C 0.027526 -0.124695 0.333513 0.008566 0.001487 5 C -0.095892 0.541980 -0.810882 0.022572 -0.011412 6 C 0.438669 -0.084774 0.046257 -0.004403 0.003208 7 C -0.025298 0.047027 -0.055364 0.003996 -0.004368 8 C 0.019180 -0.030543 0.085086 0.026444 -0.023775 9 H -0.000320 0.000104 -0.000131 0.000004 0.000003 10 C -0.018906 0.002445 -0.005545 0.000986 -0.000873 11 O 0.005490 0.000111 0.000024 0.000001 0.000000 12 H 0.000318 0.000032 -0.000044 0.000001 0.000000 13 H 0.532245 -0.004717 -0.000438 -0.000000 -0.000001 14 H -0.004717 0.554016 -0.000119 0.000001 -0.000002 15 O -0.000438 -0.000119 8.448177 -0.060849 -0.045879 16 H -0.000000 0.000001 -0.060849 0.612561 -0.065601 17 H -0.000001 -0.000002 -0.045879 -0.065601 0.597196 Mulliken charges: 1 1 C 0.181774 2 O -0.473645 3 C 0.258449 4 C 0.527809 5 C -0.436529 6 C -0.194506 7 C 0.608984 8 C -0.431993 9 H 0.106459 10 C 0.162549 11 O -0.416935 12 H 0.077920 13 H 0.125625 14 H 0.106717 15 O -0.463357 16 H 0.128140 17 H 0.132539 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.442453 2 O -0.473645 3 C 0.258449 4 C 0.527809 5 C -0.329812 6 C -0.068881 7 C 0.608984 8 C -0.325535 10 C 0.240469 11 O -0.416935 15 O -0.463357 Electronic spatial extent (au): = 1804.9213 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3261 Y= -0.6946 Z= 0.1785 Tot= 4.3852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5317 YY= -59.3974 ZZ= -63.6126 XY= 1.6556 XZ= 0.6995 YZ= -0.0788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6845 YY= 5.4499 ZZ= 1.2346 XY= 1.6556 XZ= 0.6995 YZ= -0.0788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 123.5333 YYY= 5.8861 ZZZ= 0.1321 XYY= -13.0611 XXY= -17.5647 XXZ= 0.5887 XZZ= 6.1951 YZZ= -2.0031 YYZ= 0.0184 XYZ= -0.1549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2009.8865 YYYY= -415.8033 ZZZZ= -73.7569 XXXY= -8.5280 XXXZ= 2.1347 YYYX= 8.5127 YYYZ= -0.0396 ZZZX= 0.3963 ZZZY= -0.0881 XXYY= -377.3005 XXZZ= -298.1216 YYZZ= -93.7151 XXYZ= 0.0820 YYXZ= 0.1959 ZZXY= -2.0752 N-N= 5.729892968307D+02 E-N=-2.394717695675D+03 KE= 5.322784992379D+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 0.000430111 0.000036666 -0.000491467 2 8 -0.001390543 0.000057026 0.000489068 3 6 -0.000527652 0.000294963 -0.004115724 4 6 -0.002987093 -0.000454552 0.002497459 5 6 0.001256373 -0.000209514 0.003495572 6 6 0.001604879 0.000641150 -0.006607519 7 6 0.002876156 0.000341306 -0.001800738 8 6 0.005187758 -0.000000870 0.002584116 9 1 -0.002311565 -0.000070596 -0.000409684 10 6 -0.001156771 -0.000249837 0.001243801 11 8 -0.000812917 -0.000056615 0.000687544 12 1 0.000122949 -0.000048284 0.000786197 13 1 -0.001527957 -0.000251016 0.001839424 14 1 0.000150878 0.000005751 0.000047832 15 8 -0.000820336 0.000040433 -0.000251640 16 1 -0.000036294 -0.000065940 -0.000004319 17 1 -0.000057977 -0.000010068 0.000010079 ------------------------------------------------------------------- Cartesian Forces: Max 0.006607519 RMS 0.001758865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565169 RMS 0.001085747 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 --- 0.01133 0.01133 0.01434 0.01782 0.02049 Eigenvalues --- 0.02119 0.02132 0.02205 0.02239 0.02250 Eigenvalues --- 0.02291 0.02359 0.07545 0.10002 0.11681 Eigenvalues --- 0.11938 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22452 0.23505 0.23771 0.24606 Eigenvalues --- 0.24935 0.25000 0.32605 0.34348 0.34828 Eigenvalues --- 0.35470 0.35507 0.35790 0.35803 0.36762 Eigenvalues --- 0.39311 0.41385 0.42167 0.45011 0.45995 Eigenvalues --- 0.48084 0.48587 0.50490 0.51304 0.99122 RFO step: Lambda=-3.87441371D-04 EMin= 1.13273601D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00987708 RMS(Int)= 0.00006125 Iteration 2 RMS(Cart)= 0.00009725 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70223 0.00022 0.00000 0.00081 0.00081 2.70304 R2 2.71767 -0.00023 0.00000 -0.00035 -0.00035 2.71732 R3 2.06747 0.00007 0.00000 0.00021 0.00021 2.06767 R4 2.05954 0.00002 0.00000 0.00007 0.00007 2.05961 R5 2.59319 0.00108 0.00000 0.00210 0.00210 2.59529 R6 2.63595 -0.00302 0.00000 -0.00691 -0.00690 2.62905 R7 2.58428 0.00187 0.00000 0.00358 0.00358 2.58787 R8 2.60189 0.00267 0.00000 0.00530 0.00530 2.60719 R9 2.57601 0.00081 0.00000 0.00143 0.00143 2.57744 R10 2.64336 -0.00189 0.00000 -0.00408 -0.00408 2.63928 R11 2.04390 0.00005 0.00000 0.00013 0.00013 2.04403 R12 2.63603 0.00115 0.00000 0.00260 0.00259 2.63863 R13 2.04860 -0.00132 0.00000 -0.00371 -0.00371 2.04489 R14 2.66778 -0.00020 0.00000 -0.00037 -0.00037 2.66740 R15 2.78219 0.00167 0.00000 0.00470 0.00470 2.78689 R16 2.04411 0.00098 0.00000 0.00274 0.00274 2.04685 R17 2.28992 -0.00069 0.00000 -0.00069 -0.00069 2.28923 R18 2.09750 0.00053 0.00000 0.00161 0.00161 2.09911 A1 1.87615 -0.00025 0.00000 -0.00038 -0.00038 1.87577 A2 1.91458 0.00006 0.00000 -0.00004 -0.00004 1.91454 A3 1.91268 0.00001 0.00000 -0.00021 -0.00021 1.91247 A4 1.90409 0.00006 0.00000 0.00031 0.00030 1.90439 A5 1.90615 0.00012 0.00000 0.00042 0.00042 1.90657 A6 1.94872 -0.00002 0.00000 -0.00010 -0.00010 1.94862 A7 1.85355 -0.00076 0.00000 -0.00286 -0.00285 1.85070 A8 1.90925 0.00100 0.00000 0.00354 0.00354 1.91279 A9 2.24293 0.00021 0.00000 0.00151 0.00151 2.24444 A10 2.13080 -0.00121 0.00000 -0.00506 -0.00506 2.12574 A11 2.13332 -0.00005 0.00000 -0.00045 -0.00044 2.13288 A12 1.91683 -0.00019 0.00000 -0.00130 -0.00130 1.91552 A13 2.23290 0.00024 0.00000 0.00174 0.00174 2.23464 A14 2.03162 0.00133 0.00000 0.00563 0.00563 2.03725 A15 2.11976 -0.00051 0.00000 -0.00185 -0.00185 2.11791 A16 2.13181 -0.00082 0.00000 -0.00378 -0.00378 2.12803 A17 2.12277 -0.00093 0.00000 -0.00420 -0.00420 2.11857 A18 2.08312 0.00253 0.00000 0.01494 0.01494 2.09806 A19 2.07729 -0.00159 0.00000 -0.01074 -0.01074 2.06655 A20 2.11189 -0.00058 0.00000 -0.00222 -0.00222 2.10967 A21 2.07806 0.00457 0.00000 0.01818 0.01818 2.09625 A22 2.09323 -0.00398 0.00000 -0.01596 -0.01596 2.07727 A23 2.03596 0.00144 0.00000 0.00629 0.00629 2.04225 A24 2.14735 -0.00290 0.00000 -0.01674 -0.01674 2.13061 A25 2.09987 0.00146 0.00000 0.01045 0.01045 2.11033 A26 2.18245 0.00082 0.00000 0.00374 0.00373 2.18618 A27 1.99850 0.00022 0.00000 0.00205 0.00205 2.00055 A28 2.10223 -0.00104 0.00000 -0.00578 -0.00579 2.09645 A29 1.85254 0.00019 0.00000 0.00065 0.00065 1.85319 D1 -0.16666 0.00003 0.00000 -0.00148 -0.00148 -0.16814 D2 1.90159 -0.00000 0.00000 -0.00136 -0.00136 1.90023 D3 -2.23632 0.00002 0.00000 -0.00164 -0.00164 -2.23797 D4 0.16382 0.00005 0.00000 0.00183 0.00183 0.16565 D5 -1.91117 0.00009 0.00000 0.00192 0.00192 -1.90925 D6 2.23769 -0.00000 0.00000 0.00159 0.00159 2.23928 D7 0.10762 0.00004 0.00000 0.00107 0.00107 0.10868 D8 -3.05609 -0.00000 0.00000 0.00057 0.00057 -3.05553 D9 3.12010 -0.00003 0.00000 -0.00055 -0.00055 3.11955 D10 -0.00500 -0.00003 0.00000 -0.00005 -0.00005 -0.00504 D11 -0.00107 -0.00001 0.00000 -0.00018 -0.00018 -0.00124 D12 -3.12616 -0.00001 0.00000 0.00032 0.00032 -3.12584 D13 -3.11890 0.00002 0.00000 0.00025 0.00025 -3.11866 D14 0.02026 0.00002 0.00000 0.00035 0.00035 0.02061 D15 -0.00194 -0.00000 0.00000 -0.00020 -0.00020 -0.00214 D16 3.13723 0.00000 0.00000 -0.00009 -0.00009 3.13713 D17 0.00285 0.00002 0.00000 0.00077 0.00077 0.00362 D18 -3.13818 0.00000 0.00000 0.00022 0.00022 -3.13796 D19 3.12476 0.00001 0.00000 0.00014 0.00014 3.12490 D20 -0.01626 -0.00000 0.00000 -0.00042 -0.00042 -0.01668 D21 -0.09925 -0.00004 0.00000 -0.00114 -0.00114 -0.10039 D22 3.06004 -0.00004 0.00000 -0.00057 -0.00057 3.05946 D23 -0.00166 -0.00002 0.00000 -0.00100 -0.00100 -0.00267 D24 3.13807 -0.00001 0.00000 -0.00054 -0.00054 3.13753 D25 3.13936 -0.00000 0.00000 -0.00044 -0.00044 3.13891 D26 -0.00409 0.00000 0.00000 0.00002 0.00002 -0.00408 D27 -0.00130 0.00001 0.00000 0.00068 0.00067 -0.00063 D28 3.14109 0.00002 0.00000 0.00070 0.00070 -3.14140 D29 -3.14104 0.00000 0.00000 0.00019 0.00019 -3.14085 D30 0.00136 0.00001 0.00000 0.00021 0.00022 0.00157 D31 0.00307 -0.00000 0.00000 -0.00004 -0.00004 0.00303 D32 -3.13616 0.00000 0.00000 -0.00010 -0.00010 -3.13627 D33 -3.13933 -0.00000 0.00000 -0.00005 -0.00005 -3.13938 D34 0.00462 0.00000 0.00000 -0.00011 -0.00011 0.00451 D35 -0.00341 0.00004 0.00000 0.00330 0.00330 -0.00011 D36 3.13851 -0.00002 0.00000 -0.00157 -0.00157 3.13694 D37 3.13897 0.00004 0.00000 0.00332 0.00332 -3.14089 D38 -0.00229 -0.00002 0.00000 -0.00155 -0.00155 -0.00384 Item Value Threshold Converged? Maximum Force 0.004565 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.051390 0.001800 NO RMS Displacement 0.009883 0.001200 NO Predicted change in Energy=-1.940630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004122 -0.000520 0.004152 2 8 0 0.000200 0.000468 1.434530 3 6 0 1.321261 0.000562 1.809945 4 6 0 2.126238 0.141852 0.684078 5 6 0 3.502206 0.199995 0.766571 6 6 0 4.059426 0.105362 2.043744 7 6 0 3.257860 -0.037657 3.178069 8 6 0 1.851530 -0.090637 3.069255 9 1 0 1.228931 -0.196645 3.949224 10 6 0 3.876241 -0.134717 4.513394 11 8 0 5.066369 -0.101482 4.737004 12 1 0 3.154509 -0.241531 5.350996 13 1 0 5.133167 0.140716 2.173323 14 1 0 4.114644 0.313399 -0.117758 15 8 0 1.346844 0.228540 -0.431860 16 1 0 -0.338622 -0.975490 -0.362917 17 1 0 -0.640530 0.806015 -0.359666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430385 0.000000 3 C 2.239984 1.373367 0.000000 4 C 2.240759 2.259027 1.391233 0.000000 5 C 3.593859 3.570718 2.425886 1.379664 0.000000 6 C 4.547919 4.106027 2.750126 2.363735 1.396646 7 C 4.551446 3.695096 2.371422 2.744593 2.435468 8 C 3.584190 2.471447 1.369440 2.412175 2.848079 9 H 4.137931 2.805765 2.150332 3.403075 3.931205 10 C 5.950503 4.951906 3.722212 4.219321 3.780293 11 O 6.936855 6.048371 4.754358 5.012963 4.278064 12 H 6.214803 5.034573 3.994803 4.794210 4.618743 13 H 5.578260 5.187758 3.831751 3.355514 2.154646 14 H 4.132510 4.408648 3.408357 2.150844 1.081656 15 O 1.437945 2.312765 2.253513 1.363923 2.466300 16 H 1.094165 2.073189 2.903311 2.901755 4.172465 17 H 1.089898 2.068474 3.033907 3.030762 4.335658 6 7 8 9 10 6 C 0.000000 7 C 1.396300 0.000000 8 C 2.442313 1.411528 0.000000 9 H 3.425457 2.176352 1.083149 0.000000 10 C 2.488044 1.474757 2.487355 2.707466 0.000000 11 O 2.882770 2.388526 3.621698 3.918620 1.211408 12 H 3.446320 2.184915 2.631894 2.382190 1.110803 13 H 1.082109 2.134972 3.409598 4.302405 2.670516 14 H 2.172193 3.423419 3.929629 5.012766 4.658885 15 O 3.674492 4.093218 3.551674 4.403247 5.566448 16 H 5.128653 5.133497 4.166477 4.653856 6.500029 17 H 5.325118 5.331491 4.332649 4.802785 6.710657 11 12 13 14 15 11 O 0.000000 12 H 2.012910 0.000000 13 H 2.575962 3.762818 0.000000 14 H 4.964536 5.580060 2.513217 0.000000 15 O 6.376593 6.077009 4.596839 2.786858 0.000000 16 H 7.482446 6.737170 6.133425 4.642512 2.072496 17 H 7.705082 6.936233 6.339892 4.786739 2.070832 16 17 16 H 0.000000 17 H 1.806909 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 3.045731 -0.354991 0.078593 2 8 0 2.012388 -1.335494 -0.051084 3 6 0 0.826455 -0.643780 -0.015964 4 6 0 1.083700 0.723460 -0.012936 5 6 0 0.072398 1.661914 -0.006278 6 6 0 -1.236506 1.174754 0.001853 7 6 0 -1.502257 -0.196022 -0.000039 8 6 0 -0.450805 -1.137690 -0.011046 9 1 0 -0.656287 -2.201150 -0.017469 10 6 0 -2.895506 -0.679441 0.008461 11 8 0 -3.880392 0.025846 0.017459 12 1 0 -3.001792 -1.785125 0.001477 13 1 0 -2.072938 1.861234 0.011135 14 1 0 0.288276 2.721808 -0.007349 15 8 0 2.430196 0.939188 -0.039310 16 1 0 3.513824 -0.440671 1.063857 17 1 0 3.772121 -0.481638 -0.724026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4158361 0.6973255 0.5815309 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 572.6281451021 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= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000088 0.000009 0.000541 Ang= -0.06 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) = -534.266836871 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000461200 0.000018376 -0.000330134 2 8 -0.000174728 0.000037052 0.000637426 3 6 -0.000048670 0.000103648 -0.001497889 4 6 -0.001234816 -0.000213286 0.001110031 5 6 0.000715359 -0.000108839 0.001379599 6 6 -0.000362844 0.000209669 -0.002340362 7 6 0.000006137 -0.000141898 0.000046805 8 6 0.002011866 -0.000088114 0.001753289 9 1 -0.000567714 -0.000003499 -0.000281506 10 6 -0.000435323 0.000404808 0.000533838 11 8 -0.000175479 -0.000143502 -0.000316664 12 1 -0.000167103 -0.000147551 -0.000270537 13 1 0.000077469 -0.000036377 0.000431935 14 1 -0.000023021 0.000009963 -0.000124703 15 8 -0.000101406 0.000139148 -0.000747297 16 1 0.000010492 -0.000025336 0.000019752 17 1 0.000008581 -0.000014263 -0.000003584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340362 RMS 0.000673956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182553 RMS 0.000327076 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= -2.31D-04 DEPred=-1.94D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 5.0454D-01 1.2539D-01 Trust test= 1.19D+00 RLast= 4.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.01142 0.01432 0.01782 0.02048 Eigenvalues --- 0.02120 0.02132 0.02205 0.02236 0.02250 Eigenvalues --- 0.02291 0.02359 0.07547 0.10001 0.11679 Eigenvalues --- 0.11933 0.13494 0.16000 0.16000 0.16380 Eigenvalues --- 0.21657 0.22199 0.22924 0.23645 0.24241 Eigenvalues --- 0.24645 0.25572 0.32642 0.34348 0.34829 Eigenvalues --- 0.35486 0.35741 0.35795 0.36295 0.36659 Eigenvalues --- 0.39224 0.41702 0.42162 0.43662 0.46088 Eigenvalues --- 0.48018 0.48909 0.49982 0.51222 0.99072 RFO step: Lambda=-3.74055514D-05 EMin= 1.13229725D-02 Quartic linear search produced a step of 0.24132. Iteration 1 RMS(Cart)= 0.00488251 RMS(Int)= 0.00005118 Iteration 2 RMS(Cart)= 0.00004757 RMS(Int)= 0.00002981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70304 0.00050 0.00020 0.00146 0.00165 2.70469 R2 2.71732 -0.00021 -0.00008 -0.00054 -0.00062 2.71670 R3 2.06767 0.00001 0.00005 0.00002 0.00007 2.06774 R4 2.05961 -0.00001 0.00002 -0.00006 -0.00004 2.05956 R5 2.59529 -0.00005 0.00051 -0.00047 0.00004 2.59533 R6 2.62905 -0.00084 -0.00167 -0.00131 -0.00297 2.62608 R7 2.58787 0.00093 0.00086 0.00177 0.00264 2.59050 R8 2.60719 0.00047 0.00128 0.00038 0.00166 2.60884 R9 2.57744 0.00036 0.00034 0.00064 0.00098 2.57842 R10 2.63928 -0.00118 -0.00098 -0.00268 -0.00366 2.63562 R11 2.04403 0.00009 0.00003 0.00029 0.00032 2.04436 R12 2.63863 0.00055 0.00063 0.00109 0.00172 2.64034 R13 2.04489 0.00013 -0.00090 0.00098 0.00008 2.04497 R14 2.66740 -0.00089 -0.00009 -0.00242 -0.00251 2.66489 R15 2.78689 -0.00038 0.00113 -0.00201 -0.00088 2.78601 R16 2.04685 0.00010 0.00066 -0.00005 0.00061 2.04746 R17 2.28923 -0.00024 -0.00017 -0.00019 -0.00036 2.28887 R18 2.09911 -0.00008 0.00039 -0.00054 -0.00015 2.09896 A1 1.87577 0.00020 -0.00009 0.00134 0.00125 1.87702 A2 1.91454 -0.00006 -0.00001 -0.00040 -0.00040 1.91414 A3 1.91247 -0.00004 -0.00005 -0.00019 -0.00024 1.91223 A4 1.90439 -0.00003 0.00007 -0.00022 -0.00014 1.90425 A5 1.90657 -0.00007 0.00010 -0.00042 -0.00032 1.90625 A6 1.94862 0.00001 -0.00002 -0.00007 -0.00009 1.94853 A7 1.85070 -0.00027 -0.00069 -0.00098 -0.00167 1.84902 A8 1.91279 0.00009 0.00085 -0.00040 0.00045 1.91324 A9 2.24444 0.00002 0.00036 -0.00001 0.00035 2.24479 A10 2.12574 -0.00011 -0.00122 0.00041 -0.00081 2.12493 A11 2.13288 -0.00006 -0.00011 -0.00024 -0.00035 2.13253 A12 1.91552 0.00043 -0.00031 0.00211 0.00179 1.91732 A13 2.23464 -0.00037 0.00042 -0.00187 -0.00146 2.23318 A14 2.03725 0.00021 0.00136 0.00007 0.00143 2.03869 A15 2.11791 -0.00020 -0.00045 -0.00088 -0.00133 2.11658 A16 2.12803 -0.00001 -0.00091 0.00081 -0.00010 2.12792 A17 2.11857 -0.00004 -0.00101 0.00013 -0.00088 2.11769 A18 2.09806 0.00045 0.00361 0.00145 0.00505 2.10312 A19 2.06655 -0.00041 -0.00259 -0.00158 -0.00417 2.06237 A20 2.10967 0.00006 -0.00054 0.00063 0.00009 2.10976 A21 2.09625 0.00093 0.00439 0.00198 0.00637 2.10261 A22 2.07727 -0.00099 -0.00385 -0.00261 -0.00646 2.07081 A23 2.04225 -0.00005 0.00152 -0.00101 0.00051 2.04276 A24 2.13061 -0.00062 -0.00404 -0.00253 -0.00657 2.12404 A25 2.11033 0.00067 0.00252 0.00354 0.00606 2.11638 A26 2.18618 -0.00019 0.00090 -0.00159 -0.00084 2.18534 A27 2.00055 -0.00022 0.00049 -0.00213 -0.00180 1.99875 A28 2.09645 0.00041 -0.00140 0.00385 0.00230 2.09875 A29 1.85319 -0.00046 0.00016 -0.00243 -0.00227 1.85092 D1 -0.16814 -0.00004 -0.00036 -0.00185 -0.00220 -0.17034 D2 1.90023 -0.00000 -0.00033 -0.00155 -0.00188 1.89836 D3 -2.23797 -0.00005 -0.00040 -0.00202 -0.00241 -2.24038 D4 0.16565 0.00001 0.00044 0.00172 0.00216 0.16781 D5 -1.90925 -0.00001 0.00046 0.00155 0.00201 -1.90724 D6 2.23928 0.00004 0.00038 0.00203 0.00242 2.24169 D7 0.10868 -0.00000 0.00026 0.00096 0.00121 0.10990 D8 -3.05553 -0.00000 0.00014 0.00076 0.00090 -3.05463 D9 3.11955 -0.00001 -0.00013 -0.00016 -0.00029 3.11926 D10 -0.00504 0.00000 -0.00001 0.00009 0.00008 -0.00497 D11 -0.00124 -0.00000 -0.00004 0.00003 -0.00002 -0.00126 D12 -3.12584 0.00000 0.00008 0.00027 0.00035 -3.12549 D13 -3.11866 0.00001 0.00006 0.00065 0.00071 -3.11795 D14 0.02061 0.00000 0.00008 0.00015 0.00024 0.02085 D15 -0.00214 0.00001 -0.00005 0.00042 0.00038 -0.00176 D16 3.13713 0.00000 -0.00002 -0.00007 -0.00009 3.13704 D17 0.00362 -0.00001 0.00019 -0.00045 -0.00027 0.00335 D18 -3.13796 0.00000 0.00005 0.00003 0.00008 -3.13788 D19 3.12490 -0.00001 0.00003 -0.00070 -0.00067 3.12424 D20 -0.01668 0.00000 -0.00010 -0.00022 -0.00032 -0.01700 D21 -0.10039 -0.00003 -0.00028 -0.00113 -0.00141 -0.10179 D22 3.05946 -0.00002 -0.00014 -0.00089 -0.00103 3.05844 D23 -0.00267 0.00001 -0.00024 0.00043 0.00018 -0.00248 D24 3.13753 0.00001 -0.00013 0.00048 0.00035 3.13788 D25 3.13891 0.00000 -0.00011 -0.00006 -0.00017 3.13875 D26 -0.00408 0.00000 0.00000 -0.00001 -0.00001 -0.00408 D27 -0.00063 0.00000 0.00016 0.00001 0.00018 -0.00045 D28 -3.14140 0.00001 0.00017 0.00038 0.00055 -3.14085 D29 -3.14085 0.00000 0.00005 -0.00004 0.00001 -3.14084 D30 0.00157 0.00001 0.00005 0.00033 0.00038 0.00195 D31 0.00303 -0.00001 -0.00001 -0.00044 -0.00045 0.00258 D32 -3.13627 0.00000 -0.00003 0.00006 0.00004 -3.13623 D33 -3.13938 -0.00001 -0.00001 -0.00080 -0.00081 -3.14019 D34 0.00451 -0.00000 -0.00003 -0.00030 -0.00033 0.00418 D35 -0.00011 -0.00016 0.00080 -0.01728 -0.01649 -0.01660 D36 3.13694 0.00015 -0.00038 0.01707 0.01669 -3.12955 D37 -3.14089 -0.00015 0.00080 -0.01692 -0.01612 3.12617 D38 -0.00384 0.00016 -0.00037 0.01743 0.01706 0.01322 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.018243 0.001800 NO RMS Displacement 0.004887 0.001200 NO Predicted change in Energy=-2.762992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003437 -0.002041 0.006126 2 8 0 0.001068 0.002261 1.437373 3 6 0 1.322822 0.002492 1.810417 4 6 0 2.125411 0.142131 0.684581 5 6 0 3.502337 0.200328 0.765711 6 6 0 4.061835 0.107923 2.039929 7 6 0 3.261473 -0.033593 3.176411 8 6 0 1.856311 -0.087108 3.070000 9 1 0 1.229587 -0.191786 3.947591 10 6 0 3.873125 -0.128575 4.514469 11 8 0 5.062771 -0.111136 4.741369 12 1 0 3.146679 -0.250824 5.345756 13 1 0 5.135274 0.143342 2.172326 14 1 0 4.112829 0.312669 -0.120309 15 8 0 1.346245 0.228098 -0.432205 16 1 0 -0.336747 -0.978470 -0.358240 17 1 0 -0.641432 0.802516 -0.359221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431260 0.000000 3 C 2.239296 1.373388 0.000000 4 C 2.238990 2.258117 1.389660 0.000000 5 C 3.592822 3.570608 2.425043 1.380541 0.000000 6 C 4.546964 4.106588 2.750633 2.363869 1.394708 7 C 4.550971 3.695373 2.371836 2.744218 2.433970 8 C 3.585139 2.472930 1.370835 2.411471 2.846361 9 H 4.134187 2.801448 2.148011 3.400183 3.929823 10 C 5.947175 4.947571 3.719290 4.218510 3.781382 11 O 6.935480 6.045666 4.752958 5.014953 4.282268 12 H 6.204577 5.023384 3.986132 4.787897 4.615934 13 H 5.578522 5.188462 3.832181 3.357479 2.155991 14 H 4.130214 4.407868 3.407059 2.150990 1.081828 15 O 1.437616 2.314266 2.254063 1.364441 2.466679 16 H 1.094200 2.073687 2.901642 2.899214 4.170299 17 H 1.089875 2.069048 3.034082 3.030024 4.335772 6 7 8 9 10 6 C 0.000000 7 C 1.397210 0.000000 8 C 2.442011 1.410201 0.000000 9 H 3.427919 2.179061 1.083470 0.000000 10 C 2.492968 1.474292 2.481078 2.704374 0.000000 11 O 2.889227 2.387421 3.615997 3.915340 1.211217 12 H 3.448869 2.183215 2.621244 2.373519 1.110724 13 H 1.082153 2.133219 3.407422 4.303286 2.674433 14 H 2.170518 3.422435 3.928074 5.011524 4.661900 15 O 3.674278 4.093738 3.553162 4.401424 5.566140 16 H 5.126304 5.131641 4.166156 4.648920 6.495277 17 H 5.325326 5.332207 4.334709 4.799789 6.708278 11 12 13 14 15 11 O 0.000000 12 H 2.014002 0.000000 13 H 2.582633 3.765705 0.000000 14 H 4.971711 5.579322 2.515997 0.000000 15 O 6.379146 6.070895 4.598642 2.785393 0.000000 16 H 7.477504 6.723042 6.132312 4.639222 2.072135 17 H 7.706406 6.928641 6.341417 4.785396 2.070300 16 17 16 H 0.000000 17 H 1.806860 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 3.044114 -0.357683 0.081578 2 8 0 2.009567 -1.337780 -0.051188 3 6 0 0.825272 -0.643189 -0.016778 4 6 0 1.084922 0.721993 -0.013004 5 6 0 0.074504 1.662692 -0.007147 6 6 0 -1.234079 1.180216 -0.000973 7 6 0 -1.502999 -0.190868 -0.003722 8 6 0 -0.454667 -1.134040 -0.013419 9 1 0 -0.656178 -2.198582 -0.020565 10 6 0 -2.893789 -0.679956 0.001965 11 8 0 -3.880753 0.021750 0.025588 12 1 0 -2.993375 -1.786167 0.011314 13 1 0 -2.071921 1.865058 0.007271 14 1 0 0.293555 2.722110 -0.007703 15 8 0 2.431988 0.937570 -0.038267 16 1 0 3.509017 -0.444175 1.068319 17 1 0 3.772832 -0.485557 -0.718699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4127713 0.6976089 0.5816558 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 572.6601140968 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= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000015 0.000254 Ang= -0.03 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) = -534.266827077 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 -0.000098332 -0.000012308 -0.000387454 2 8 -0.000012774 0.000043866 0.000189130 3 6 0.000028933 -0.000042459 -0.000485275 4 6 -0.000039324 -0.000046586 0.000330211 5 6 0.000384713 -0.000035836 0.000101513 6 6 -0.000134582 0.000093587 -0.000151214 7 6 -0.000687775 0.000853058 0.000425384 8 6 0.000150090 0.000076774 0.000281743 9 1 0.000080607 0.000032486 -0.000072984 10 6 0.000319048 -0.003305742 -0.000440684 11 8 0.000045569 0.001184422 0.000175329 12 1 -0.000052296 0.001140037 0.000028742 13 1 0.000141944 0.000018605 -0.000053805 14 1 -0.000065583 -0.000013085 -0.000063571 15 8 -0.000020379 0.000067045 0.000007011 16 1 -0.000008463 -0.000020892 0.000064303 17 1 -0.000031396 -0.000032972 0.000051622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305742 RMS 0.000564809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124829 RMS 0.000255204 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= 9.79D-06 DEPred=-2.76D-05 R=-3.54D-01 Trust test=-3.54D-01 RLast= 3.77D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.01132 0.01386 0.01782 0.02044 0.02119 Eigenvalues --- 0.02131 0.02204 0.02231 0.02250 0.02290 Eigenvalues --- 0.02356 0.02740 0.07540 0.10003 0.10323 Eigenvalues --- 0.11790 0.11941 0.16000 0.16019 0.16396 Eigenvalues --- 0.20773 0.22147 0.22796 0.23629 0.24185 Eigenvalues --- 0.24662 0.25475 0.32644 0.34347 0.34829 Eigenvalues --- 0.35477 0.35646 0.35790 0.36004 0.36666 Eigenvalues --- 0.39056 0.41632 0.41987 0.42376 0.46073 Eigenvalues --- 0.47921 0.48802 0.49769 0.51188 0.99066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24806156D-04. DidBck=T Rises=T En-DIIS coefs: 0.46253 0.53747 Iteration 1 RMS(Cart)= 0.00793324 RMS(Int)= 0.00014373 Iteration 2 RMS(Cart)= 0.00014159 RMS(Int)= 0.00007475 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70469 0.00017 -0.00089 0.00321 0.00232 2.70701 R2 2.71670 0.00006 0.00033 -0.00105 -0.00071 2.71599 R3 2.06774 -0.00000 -0.00004 0.00015 0.00012 2.06786 R4 2.05956 -0.00002 0.00002 -0.00010 -0.00007 2.05949 R5 2.59533 0.00005 -0.00002 0.00053 0.00051 2.59584 R6 2.62608 -0.00016 0.00160 -0.00665 -0.00505 2.62103 R7 2.59050 0.00029 -0.00142 0.00550 0.00409 2.59459 R8 2.60884 0.00011 -0.00089 0.00400 0.00311 2.61195 R9 2.57842 0.00014 -0.00053 0.00209 0.00156 2.57998 R10 2.63562 -0.00017 0.00197 -0.00727 -0.00530 2.63032 R11 2.04436 0.00001 -0.00017 0.00060 0.00043 2.04478 R12 2.64034 0.00022 -0.00092 0.00369 0.00277 2.64311 R13 2.04497 0.00013 -0.00004 -0.00041 -0.00045 2.04452 R14 2.66489 -0.00016 0.00135 -0.00455 -0.00320 2.66169 R15 2.78601 -0.00002 0.00047 -0.00060 -0.00013 2.78588 R16 2.04746 -0.00011 -0.00033 0.00143 0.00111 2.04857 R17 2.28887 0.00009 0.00019 -0.00071 -0.00052 2.28835 R18 2.09896 -0.00007 0.00008 -0.00004 0.00004 2.09900 A1 1.87702 -0.00014 -0.00067 0.00177 0.00109 1.87811 A2 1.91414 -0.00002 0.00022 -0.00090 -0.00068 1.91346 A3 1.91223 -0.00002 0.00013 -0.00059 -0.00046 1.91177 A4 1.90425 0.00007 0.00008 0.00004 0.00012 1.90437 A5 1.90625 0.00009 0.00017 -0.00016 0.00001 1.90626 A6 1.94853 0.00001 0.00005 -0.00008 -0.00003 1.94849 A7 1.84902 0.00002 0.00090 -0.00340 -0.00250 1.84652 A8 1.91324 0.00007 -0.00024 0.00156 0.00131 1.91455 A9 2.24479 -0.00005 -0.00019 0.00083 0.00064 2.24543 A10 2.12493 -0.00002 0.00044 -0.00240 -0.00197 2.12297 A11 2.13253 0.00009 0.00019 -0.00050 -0.00031 2.13222 A12 1.91732 -0.00004 -0.00096 0.00269 0.00172 1.91904 A13 2.23318 -0.00005 0.00078 -0.00220 -0.00142 2.23176 A14 2.03869 -0.00008 -0.00077 0.00337 0.00260 2.04129 A15 2.11658 -0.00005 0.00072 -0.00283 -0.00211 2.11447 A16 2.12792 0.00013 0.00006 -0.00054 -0.00049 2.12743 A17 2.11769 0.00007 0.00047 -0.00220 -0.00173 2.11596 A18 2.10312 -0.00011 -0.00272 0.01131 0.00859 2.11171 A19 2.06237 0.00004 0.00224 -0.00911 -0.00686 2.05551 A20 2.10976 -0.00000 -0.00005 -0.00028 -0.00033 2.10943 A21 2.10261 -0.00031 -0.00342 0.01388 0.01046 2.11308 A22 2.07081 0.00031 0.00347 -0.01360 -0.01013 2.06068 A23 2.04276 -0.00005 -0.00027 0.00201 0.00174 2.04450 A24 2.12404 0.00005 0.00353 -0.01443 -0.01089 2.11315 A25 2.11638 0.00000 -0.00326 0.01241 0.00916 2.12554 A26 2.18534 0.00014 0.00045 -0.00003 0.00003 2.18537 A27 1.99875 -0.00009 0.00097 -0.00236 -0.00179 1.99695 A28 2.09875 0.00000 -0.00124 0.00338 0.00175 2.10049 A29 1.85092 0.00008 0.00122 -0.00360 -0.00239 1.84854 D1 -0.17034 -0.00001 0.00118 -0.00480 -0.00362 -0.17396 D2 1.89836 -0.00002 0.00101 -0.00422 -0.00322 1.89514 D3 -2.24038 -0.00003 0.00130 -0.00530 -0.00400 -2.24438 D4 0.16781 0.00002 -0.00116 0.00482 0.00365 0.17147 D5 -1.90724 0.00008 -0.00108 0.00486 0.00378 -1.90347 D6 2.24169 -0.00003 -0.00130 0.00503 0.00373 2.24543 D7 0.10990 0.00002 -0.00065 0.00276 0.00211 0.11200 D8 -3.05463 0.00002 -0.00048 0.00206 0.00158 -3.05305 D9 3.11926 -0.00000 0.00016 -0.00062 -0.00047 3.11880 D10 -0.00497 -0.00000 -0.00004 0.00013 0.00009 -0.00487 D11 -0.00126 0.00000 0.00001 -0.00002 -0.00002 -0.00127 D12 -3.12549 0.00000 -0.00019 0.00073 0.00054 -3.12494 D13 -3.11795 -0.00003 -0.00038 0.00066 0.00028 -3.11767 D14 0.02085 0.00001 -0.00013 0.00064 0.00051 0.02136 D15 -0.00176 -0.00003 -0.00020 -0.00007 -0.00027 -0.00203 D16 3.13704 0.00000 0.00005 -0.00008 -0.00004 3.13700 D17 0.00335 0.00001 0.00014 -0.00018 -0.00004 0.00332 D18 -3.13788 -0.00000 -0.00005 0.00008 0.00003 -3.13784 D19 3.12424 0.00001 0.00036 -0.00102 -0.00066 3.12357 D20 -0.01700 -0.00001 0.00017 -0.00077 -0.00060 -0.01759 D21 -0.10179 -0.00002 0.00076 -0.00313 -0.00237 -0.10417 D22 3.05844 -0.00002 0.00055 -0.00235 -0.00179 3.05664 D23 -0.00248 0.00002 -0.00010 0.00049 0.00039 -0.00209 D24 3.13788 -0.00002 -0.00019 0.00002 -0.00017 3.13771 D25 3.13875 0.00003 0.00009 0.00023 0.00032 3.13907 D26 -0.00408 -0.00001 0.00000 -0.00024 -0.00023 -0.00432 D27 -0.00045 -0.00005 -0.00009 -0.00060 -0.00070 -0.00115 D28 -3.14085 -0.00006 -0.00030 -0.00052 -0.00081 3.14153 D29 -3.14084 -0.00001 -0.00000 -0.00016 -0.00017 -3.14101 D30 0.00195 -0.00003 -0.00021 -0.00008 -0.00028 0.00167 D31 0.00258 0.00005 0.00024 0.00038 0.00062 0.00320 D32 -3.13623 0.00002 -0.00002 0.00044 0.00042 -3.13581 D33 -3.14019 0.00007 0.00044 0.00031 0.00074 -3.13945 D34 0.00418 0.00004 0.00018 0.00037 0.00055 0.00473 D35 -0.01660 0.00112 0.00886 0.02131 0.03017 0.01357 D36 -3.12955 -0.00108 -0.00897 -0.01888 -0.02785 3.12579 D37 3.12617 0.00111 0.00866 0.02139 0.03005 -3.12697 D38 0.01322 -0.00110 -0.00917 -0.01880 -0.02797 -0.01475 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.026631 0.001800 NO RMS Displacement 0.007938 0.001200 NO Predicted change in Energy=-6.269947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003713 -0.000002 0.009068 2 8 0 0.002125 0.003096 1.441541 3 6 0 1.325410 0.001126 1.810127 4 6 0 2.124214 0.142966 0.685170 5 6 0 3.502959 0.200126 0.764123 6 6 0 4.066812 0.104510 2.033108 7 6 0 3.268539 -0.040094 3.172466 8 6 0 1.864776 -0.092080 3.069301 9 1 0 1.231594 -0.198515 3.942759 10 6 0 3.869630 -0.141112 4.514787 11 8 0 5.055949 -0.097044 4.753721 12 1 0 3.133842 -0.236991 5.341332 13 1 0 5.139497 0.138091 2.170069 14 1 0 4.110203 0.314513 -0.124139 15 8 0 1.344223 0.233326 -0.431705 16 1 0 -0.335707 -0.977009 -0.355137 17 1 0 -0.644203 0.803321 -0.354508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432489 0.000000 3 C 2.238389 1.373660 0.000000 4 C 2.237326 2.257193 1.386988 0.000000 5 C 3.592618 3.571212 2.423932 1.382186 0.000000 6 C 4.547179 4.108761 2.752398 2.364763 1.391904 7 C 4.551519 3.696948 2.373482 2.744018 2.431620 8 C 3.586747 2.475505 1.372997 2.409695 2.843039 9 H 4.127871 2.794339 2.144010 3.394888 3.927053 10 C 5.943417 4.941987 3.715975 4.218192 3.783963 11 O 6.936954 6.043319 4.753031 5.020536 4.291502 12 H 6.191401 5.007360 3.974485 4.779493 4.612826 13 H 5.580466 5.190527 3.833481 3.361084 2.158424 14 H 4.128071 4.407339 3.405095 2.151410 1.082053 15 O 1.437239 2.315877 2.253904 1.365269 2.468045 16 H 1.094262 2.074317 2.899039 2.896169 4.168183 17 H 1.089837 2.069757 3.034558 3.030039 4.337526 6 7 8 9 10 6 C 0.000000 7 C 1.398673 0.000000 8 C 2.441578 1.408508 0.000000 9 H 3.431771 2.183481 1.084056 0.000000 10 C 2.501588 1.474226 2.472099 2.699953 0.000000 11 O 2.901853 2.387142 3.608446 3.910709 1.210944 12 H 3.454186 2.181946 2.606463 2.361362 1.110744 13 H 1.081915 2.130032 3.403732 4.304351 2.681085 14 H 2.167879 3.420782 3.924961 5.008917 4.667452 15 O 3.674832 4.094850 3.554420 4.397171 5.566477 16 H 5.124020 5.129560 4.165573 4.640517 6.488432 17 H 5.327543 5.334834 4.338109 4.794664 6.706466 11 12 13 14 15 11 O 0.000000 12 H 2.014787 0.000000 13 H 2.595675 3.770974 0.000000 14 H 4.985713 5.579320 2.520707 0.000000 15 O 6.385507 6.062333 4.602434 2.784211 0.000000 16 H 7.479621 6.710823 6.131719 4.635462 2.071942 17 H 7.706907 6.913644 6.345645 4.785017 2.069950 16 17 16 H 0.000000 17 H 1.806861 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 3.042908 -0.362425 0.079066 2 8 0 2.005581 -1.341409 -0.053483 3 6 0 0.824043 -0.641780 -0.015705 4 6 0 1.087045 0.720042 -0.013074 5 6 0 0.077807 1.664400 -0.004963 6 6 0 -1.230568 1.189574 0.004657 7 6 0 -1.504407 -0.182031 0.003499 8 6 0 -0.460240 -1.127260 -0.008873 9 1 0 -0.655369 -2.193591 -0.015268 10 6 0 -2.891609 -0.680934 0.013795 11 8 0 -3.883501 0.013705 0.010369 12 1 0 -2.981591 -1.787882 -0.004215 13 1 0 -2.070581 1.871345 0.014956 14 1 0 0.301794 2.723015 -0.006492 15 8 0 2.435080 0.934266 -0.042552 16 1 0 3.506698 -0.449542 1.066344 17 1 0 3.771906 -0.493353 -0.720411 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4085381 0.6975803 0.5815055 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 572.6241077265 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= 1.09D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000017 0.000005 0.000375 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) = -534.266768175 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000653070 -0.000043122 -0.000290198 2 8 0.000416132 0.000086360 -0.000306695 3 6 0.000170212 -0.000087730 0.001381924 4 6 0.001681107 0.000140449 -0.000995439 5 6 -0.000249804 0.000221807 -0.001864061 6 6 -0.000136315 -0.000414864 0.003248460 7 6 -0.001737172 -0.001071018 0.000839847 8 6 -0.002698952 -0.000031320 -0.001737836 9 1 0.001142346 -0.000002955 0.000246003 10 6 0.000869009 0.003427975 -0.000601968 11 8 0.000521355 -0.001182993 0.000175721 12 1 0.000198273 -0.001111784 -0.000151389 13 1 0.000471751 0.000100354 -0.000875145 14 1 -0.000133636 0.000001577 0.000000380 15 8 0.000186526 0.000022033 0.000743481 16 1 -0.000005567 -0.000005692 0.000105065 17 1 -0.000042192 -0.000049077 0.000081851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427975 RMS 0.001037875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349456 RMS 0.000566353 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= 5.89D-05 DEPred=-6.27D-05 R=-9.39D-01 Trust test=-9.39D-01 RLast= 6.45D-02 DXMaxT set to 7.50D-02 ITU= -1 -1 1 0 Eigenvalues --- 0.01132 0.01404 0.01783 0.02046 0.02120 Eigenvalues --- 0.02132 0.02204 0.02232 0.02250 0.02291 Eigenvalues --- 0.02358 0.06808 0.07533 0.10000 0.11279 Eigenvalues --- 0.11945 0.12352 0.16000 0.16054 0.16210 Eigenvalues --- 0.21417 0.22367 0.23017 0.23736 0.24124 Eigenvalues --- 0.24760 0.25549 0.32626 0.34347 0.34829 Eigenvalues --- 0.35490 0.35577 0.35801 0.35858 0.36446 Eigenvalues --- 0.38946 0.41532 0.41913 0.42296 0.46015 Eigenvalues --- 0.47886 0.48425 0.49706 0.51172 0.99140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.90801163D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35143 0.31292 0.33565 Iteration 1 RMS(Cart)= 0.00532057 RMS(Int)= 0.00003651 Iteration 2 RMS(Cart)= 0.00004264 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70701 -0.00017 -0.00206 0.00000 -0.00206 2.70495 R2 2.71599 0.00031 0.00067 0.00000 0.00067 2.71666 R3 2.06786 -0.00003 -0.00010 0.00000 -0.00010 2.06776 R4 2.05949 -0.00004 0.00006 0.00000 0.00006 2.05955 R5 2.59584 -0.00010 -0.00035 0.00000 -0.00035 2.59549 R6 2.62103 0.00113 0.00427 0.00000 0.00427 2.62530 R7 2.59459 -0.00073 -0.00353 0.00000 -0.00353 2.59105 R8 2.61195 -0.00076 -0.00257 0.00000 -0.00257 2.60938 R9 2.57998 -0.00025 -0.00134 0.00000 -0.00134 2.57864 R10 2.63032 0.00125 0.00467 0.00000 0.00467 2.63498 R11 2.04478 -0.00008 -0.00039 0.00000 -0.00039 2.04440 R12 2.64311 -0.00031 -0.00237 0.00000 -0.00237 2.64074 R13 2.04452 0.00036 0.00026 0.00000 0.00026 2.04479 R14 2.66169 0.00063 0.00292 0.00000 0.00292 2.66461 R15 2.78588 0.00004 0.00038 0.00000 0.00038 2.78626 R16 2.04857 -0.00047 -0.00092 0.00000 -0.00092 2.04765 R17 2.28835 0.00050 0.00046 0.00000 0.00046 2.28881 R18 2.09900 -0.00015 0.00002 0.00000 0.00002 2.09903 A1 1.87811 -0.00034 -0.00113 0.00000 -0.00113 1.87699 A2 1.91346 -0.00000 0.00058 0.00000 0.00058 1.91403 A3 1.91177 0.00001 0.00038 0.00000 0.00038 1.91215 A4 1.90437 0.00014 -0.00003 0.00000 -0.00003 1.90434 A5 1.90626 0.00018 0.00010 0.00000 0.00010 1.90636 A6 1.94849 0.00001 0.00005 0.00000 0.00005 1.94855 A7 1.84652 0.00042 0.00218 0.00000 0.00219 1.84871 A8 1.91455 -0.00016 -0.00100 0.00000 -0.00100 1.91355 A9 2.24543 -0.00016 -0.00053 0.00000 -0.00053 2.24489 A10 2.12297 0.00032 0.00155 0.00000 0.00155 2.12451 A11 2.13222 0.00022 0.00032 0.00000 0.00032 2.13254 A12 1.91904 -0.00043 -0.00172 0.00000 -0.00172 1.91732 A13 2.23176 0.00021 0.00141 0.00000 0.00141 2.23317 A14 2.04129 -0.00061 -0.00217 0.00000 -0.00217 2.03912 A15 2.11447 0.00019 0.00182 0.00000 0.00182 2.11628 A16 2.12743 0.00042 0.00035 0.00000 0.00035 2.12779 A17 2.11596 0.00035 0.00142 0.00000 0.00142 2.11738 A18 2.11171 -0.00113 -0.00727 0.00000 -0.00727 2.10444 A19 2.05551 0.00078 0.00585 0.00000 0.00585 2.06136 A20 2.10943 0.00004 0.00018 0.00000 0.00018 2.10961 A21 2.11308 -0.00235 -0.00892 0.00000 -0.00892 2.10415 A22 2.06068 0.00231 0.00874 0.00000 0.00874 2.06942 A23 2.04450 -0.00032 -0.00130 0.00000 -0.00130 2.04320 A24 2.11315 0.00126 0.00927 0.00000 0.00927 2.12242 A25 2.12554 -0.00094 -0.00797 0.00000 -0.00797 2.11757 A26 2.18537 0.00026 0.00026 0.00000 0.00035 2.18571 A27 1.99695 -0.00001 0.00177 0.00000 0.00185 1.99880 A28 2.10049 -0.00020 -0.00190 0.00000 -0.00182 2.09867 A29 1.84854 0.00052 0.00231 0.00000 0.00231 1.85085 D1 -0.17396 -0.00000 0.00309 0.00000 0.00309 -0.17087 D2 1.89514 -0.00003 0.00272 0.00000 0.00272 1.89786 D3 -2.24438 -0.00002 0.00341 0.00000 0.00341 -2.24097 D4 0.17147 0.00002 -0.00310 0.00000 -0.00309 0.16837 D5 -1.90347 0.00014 -0.00312 0.00000 -0.00312 -1.90659 D6 2.24543 -0.00007 -0.00323 0.00000 -0.00323 2.24219 D7 0.11200 0.00003 -0.00177 0.00000 -0.00177 0.11023 D8 -3.05305 0.00003 -0.00132 0.00000 -0.00132 -3.05438 D9 3.11880 -0.00000 0.00040 0.00000 0.00040 3.11920 D10 -0.00487 0.00000 -0.00009 0.00000 -0.00009 -0.00496 D11 -0.00127 0.00000 0.00002 0.00000 0.00002 -0.00126 D12 -3.12494 0.00001 -0.00047 0.00000 -0.00047 -3.12541 D13 -3.11767 0.00002 -0.00042 0.00000 -0.00042 -3.11809 D14 0.02136 -0.00000 -0.00041 0.00000 -0.00041 0.02095 D15 -0.00203 0.00002 0.00005 0.00000 0.00005 -0.00198 D16 3.13700 -0.00001 0.00006 0.00000 0.00005 3.13705 D17 0.00332 -0.00000 0.00011 0.00000 0.00011 0.00343 D18 -3.13784 0.00000 -0.00005 0.00000 -0.00005 -3.13789 D19 3.12357 -0.00001 0.00065 0.00000 0.00065 3.12423 D20 -0.01759 -0.00001 0.00049 0.00000 0.00049 -0.01710 D21 -0.10417 -0.00001 0.00201 0.00000 0.00201 -0.10215 D22 3.05664 -0.00001 0.00151 0.00000 0.00151 3.05815 D23 -0.00209 -0.00003 -0.00032 0.00000 -0.00032 -0.00241 D24 3.13771 0.00002 -0.00001 0.00000 -0.00001 3.13770 D25 3.13907 -0.00003 -0.00015 0.00000 -0.00015 3.13892 D26 -0.00432 0.00001 0.00015 0.00000 0.00015 -0.00416 D27 -0.00115 0.00005 0.00039 0.00000 0.00039 -0.00076 D28 3.14153 0.00006 0.00034 0.00000 0.00034 -3.14132 D29 -3.14101 0.00001 0.00011 0.00000 0.00011 -3.14090 D30 0.00167 0.00003 0.00006 0.00000 0.00006 0.00173 D31 0.00320 -0.00004 -0.00025 0.00000 -0.00025 0.00295 D32 -3.13581 -0.00002 -0.00028 0.00000 -0.00028 -3.13610 D33 -3.13945 -0.00006 -0.00021 0.00000 -0.00021 -3.13966 D34 0.00473 -0.00004 -0.00024 0.00000 -0.00025 0.00448 D35 0.01357 -0.00112 -0.01403 0.00000 -0.01403 -0.00046 D36 3.12579 0.00107 0.01246 0.00000 0.01246 3.13825 D37 -3.12697 -0.00110 -0.01408 0.00000 -0.01408 -3.14105 D38 -0.01475 0.00109 0.01241 0.00000 0.01241 -0.00233 Item Value Threshold Converged? Maximum Force 0.002349 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.020693 0.001800 NO RMS Displacement 0.005320 0.001200 NO Predicted change in Energy=-9.036893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003774 -0.000817 0.006484 2 8 0 0.001141 0.001946 1.437871 3 6 0 1.323204 0.001361 1.810144 4 6 0 2.125261 0.142334 0.684602 5 6 0 3.502505 0.200154 0.765426 6 6 0 4.062776 0.105871 2.038801 7 6 0 3.262743 -0.037240 3.175571 8 6 0 1.857678 -0.090043 3.069496 9 1 0 1.230066 -0.195795 3.946445 10 6 0 3.872952 -0.135043 4.514230 11 8 0 5.061650 -0.102935 4.744307 12 1 0 3.144792 -0.242868 5.346059 13 1 0 5.136056 0.140629 2.171857 14 1 0 4.112510 0.313575 -0.120817 15 8 0 1.345727 0.230086 -0.431931 16 1 0 -0.337021 -0.976961 -0.358735 17 1 0 -0.642116 0.803972 -0.357726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431398 0.000000 3 C 2.239210 1.373477 0.000000 4 C 2.239001 2.258098 1.389249 0.000000 5 C 3.593100 3.570857 2.424934 1.380825 0.000000 6 C 4.547365 4.107165 2.751084 2.364138 1.394373 7 C 4.551326 3.695834 2.372276 2.744273 2.433647 8 C 3.585389 2.473337 1.371126 2.411082 2.845770 9 H 4.133240 2.800411 2.147401 3.399312 3.929330 10 C 5.946999 4.947087 3.719127 4.218698 3.781946 11 O 6.936564 6.045848 4.753543 5.016347 4.284191 12 H 6.203476 5.021594 3.985038 4.787170 4.615888 13 H 5.579131 5.188962 3.832503 3.358098 2.156405 14 H 4.130235 4.407945 3.406804 2.151089 1.081849 15 O 1.437594 2.314329 2.253823 1.364558 2.467032 16 H 1.094210 2.073741 2.901292 2.899001 4.170287 17 H 1.089869 2.069104 3.034193 3.030279 4.336352 6 7 8 9 10 6 C 0.000000 7 C 1.397419 0.000000 8 C 2.441961 1.410052 0.000000 9 H 3.428463 2.179716 1.083568 0.000000 10 C 2.494358 1.474425 2.480042 2.703871 0.000000 11 O 2.891559 2.387743 3.615327 3.914874 1.211185 12 H 3.449967 2.183395 2.619685 2.372195 1.110758 13 H 1.082055 2.132694 3.406865 4.303383 2.675470 14 H 2.170153 3.422184 3.927502 5.011044 4.662864 15 O 3.674548 4.093956 3.553107 4.400560 5.566389 16 H 5.126297 5.131539 4.166065 4.647640 6.494496 17 H 5.326040 5.332893 4.335215 4.799009 6.708468 11 12 13 14 15 11 O 0.000000 12 H 2.013959 0.000000 13 H 2.585026 3.766664 0.000000 14 H 4.974312 5.579681 2.516726 0.000000 15 O 6.380629 6.070048 4.599382 2.785471 0.000000 16 H 7.480014 6.723584 6.132494 4.639010 2.072188 17 H 7.706242 6.926016 6.342405 4.785717 2.070356 16 17 16 H 0.000000 17 H 1.806877 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 3.044251 -0.358453 0.079691 2 8 0 2.009127 -1.338293 -0.051966 3 6 0 0.825248 -0.642891 -0.016130 4 6 0 1.085277 0.721802 -0.013002 5 6 0 0.074976 1.663035 -0.006080 6 6 0 -1.233653 1.181681 0.001960 7 6 0 -1.503240 -0.189487 0.000050 8 6 0 -0.455325 -1.132884 -0.011032 9 1 0 -0.655933 -2.197700 -0.017672 10 6 0 -2.893612 -0.680125 0.008301 11 8 0 -3.881685 0.020301 0.017508 12 1 0 -2.992128 -1.786490 0.002557 13 1 0 -2.071787 1.865996 0.011276 14 1 0 0.294699 2.722336 -0.007145 15 8 0 2.432494 0.936952 -0.040117 16 1 0 3.509837 -0.444902 1.066125 17 1 0 3.772288 -0.486985 -0.721094 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4123575 0.6974896 0.5815509 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 572.6345087261 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= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000008 -0.000328 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) = -534.266857281 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000105452 -0.000013061 -0.000333296 2 8 0.000084690 0.000057046 0.000164325 3 6 0.000054765 -0.000009062 -0.000166431 4 6 0.000163432 -0.000037622 0.000132392 5 6 0.000277564 0.000028720 -0.000153601 6 6 -0.000218259 -0.000044989 0.000309495 7 6 -0.000821290 -0.000156724 0.000453174 8 6 -0.000220195 -0.000018314 0.000064722 9 1 0.000237818 0.000008994 -0.000034589 10 6 0.000265783 0.000307122 -0.000165951 11 8 0.000119379 -0.000094501 -0.000003255 12 1 -0.000000350 -0.000082114 -0.000148395 13 1 0.000234968 0.000028522 -0.000179211 14 1 -0.000075472 -0.000000263 -0.000061491 15 8 0.000025564 0.000075610 0.000014825 16 1 -0.000001224 -0.000016978 0.000063543 17 1 -0.000021721 -0.000032386 0.000043745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821290 RMS 0.000190709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615807 RMS 0.000124376 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= -8.91D-05 DEPred=-9.04D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.2613D-01 1.0771D-01 Trust test= 9.86D-01 RLast= 3.59D-02 DXMaxT set to 1.08D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.01133 0.01401 0.01783 0.02046 0.02120 Eigenvalues --- 0.02132 0.02204 0.02234 0.02250 0.02291 Eigenvalues --- 0.02358 0.07540 0.07576 0.10004 0.11547 Eigenvalues --- 0.11940 0.13345 0.16000 0.16054 0.16315 Eigenvalues --- 0.22079 0.22493 0.23319 0.23951 0.24197 Eigenvalues --- 0.24802 0.25752 0.32635 0.34347 0.34827 Eigenvalues --- 0.35536 0.35662 0.35804 0.36107 0.36269 Eigenvalues --- 0.38759 0.41472 0.41732 0.42212 0.45970 Eigenvalues --- 0.47928 0.48844 0.49641 0.51209 0.99153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.11185468D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.13975 -0.11903 -0.02072 0.00000 Iteration 1 RMS(Cart)= 0.00134674 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70495 0.00016 -0.00024 0.00044 0.00020 2.70515 R2 2.71666 0.00006 0.00008 0.00008 0.00016 2.71682 R3 2.06776 -0.00001 -0.00001 -0.00001 -0.00002 2.06774 R4 2.05955 -0.00003 0.00001 -0.00006 -0.00006 2.05950 R5 2.59549 -0.00004 -0.00004 -0.00006 -0.00010 2.59540 R6 2.62530 0.00006 0.00049 -0.00012 0.00037 2.62567 R7 2.59105 0.00014 -0.00041 0.00042 0.00001 2.59107 R8 2.60938 -0.00007 -0.00030 -0.00000 -0.00030 2.60908 R9 2.57864 0.00008 -0.00016 0.00020 0.00004 2.57868 R10 2.63498 -0.00002 0.00054 -0.00034 0.00021 2.63519 R11 2.04440 0.00001 -0.00005 0.00004 -0.00000 2.04440 R12 2.64074 0.00014 -0.00027 0.00036 0.00009 2.64083 R13 2.04479 0.00021 0.00003 0.00050 0.00053 2.04532 R14 2.66461 -0.00014 0.00034 -0.00046 -0.00012 2.66449 R15 2.78626 -0.00014 0.00005 -0.00041 -0.00036 2.78590 R16 2.04765 -0.00017 -0.00011 -0.00034 -0.00045 2.04720 R17 2.28881 0.00011 0.00005 0.00006 0.00012 2.28892 R18 2.09903 -0.00010 0.00000 -0.00027 -0.00027 2.09876 A1 1.87699 -0.00010 -0.00013 -0.00032 -0.00046 1.87653 A2 1.91403 -0.00003 0.00007 -0.00036 -0.00029 1.91375 A3 1.91215 -0.00002 0.00004 -0.00021 -0.00016 1.91198 A4 1.90434 0.00006 -0.00000 0.00031 0.00031 1.90465 A5 1.90636 0.00007 0.00001 0.00039 0.00041 1.90676 A6 1.94855 0.00001 0.00001 0.00017 0.00017 1.94872 A7 1.84871 0.00007 0.00025 0.00004 0.00029 1.84900 A8 1.91355 -0.00001 -0.00011 -0.00004 -0.00015 1.91340 A9 2.24489 -0.00006 -0.00006 -0.00017 -0.00024 2.24466 A10 2.12451 0.00007 0.00018 0.00021 0.00039 2.12490 A11 2.13254 0.00008 0.00004 0.00028 0.00032 2.13285 A12 1.91732 -0.00002 -0.00020 0.00003 -0.00017 1.91715 A13 2.23317 -0.00006 0.00017 -0.00031 -0.00015 2.23303 A14 2.03912 -0.00017 -0.00025 -0.00054 -0.00079 2.03832 A15 2.11628 -0.00001 0.00021 -0.00028 -0.00007 2.11621 A16 2.12779 0.00018 0.00004 0.00083 0.00087 2.12865 A17 2.11738 0.00013 0.00016 0.00039 0.00055 2.11794 A18 2.10444 -0.00028 -0.00084 -0.00094 -0.00178 2.10266 A19 2.06136 0.00015 0.00068 0.00055 0.00122 2.06258 A20 2.10961 0.00004 0.00002 0.00015 0.00017 2.10978 A21 2.10415 -0.00062 -0.00103 -0.00156 -0.00259 2.10156 A22 2.06942 0.00058 0.00101 0.00141 0.00242 2.07184 A23 2.04320 -0.00015 -0.00015 -0.00049 -0.00063 2.04256 A24 2.12242 0.00025 0.00107 0.00068 0.00175 2.12416 A25 2.11757 -0.00010 -0.00092 -0.00019 -0.00111 2.11646 A26 2.18571 0.00004 0.00005 0.00009 0.00012 2.18583 A27 1.99880 -0.00012 0.00022 -0.00075 -0.00054 1.99826 A28 2.09867 0.00008 -0.00022 0.00066 0.00043 2.09910 A29 1.85085 0.00005 0.00027 -0.00002 0.00025 1.85110 D1 -0.17087 -0.00002 0.00036 -0.00150 -0.00115 -0.17202 D2 1.89786 -0.00002 0.00031 -0.00151 -0.00120 1.89666 D3 -2.24097 -0.00003 0.00039 -0.00167 -0.00128 -2.24225 D4 0.16837 0.00002 -0.00036 0.00153 0.00118 0.16955 D5 -1.90659 0.00007 -0.00036 0.00197 0.00161 -1.90498 D6 2.24219 -0.00002 -0.00037 0.00132 0.00094 2.24314 D7 0.11023 0.00002 -0.00020 0.00091 0.00071 0.11094 D8 -3.05438 0.00001 -0.00015 0.00074 0.00059 -3.05379 D9 3.11920 -0.00000 0.00005 -0.00012 -0.00008 3.11912 D10 -0.00496 0.00000 -0.00001 0.00007 0.00006 -0.00491 D11 -0.00126 0.00000 0.00000 0.00004 0.00004 -0.00121 D12 -3.12541 0.00001 -0.00005 0.00023 0.00018 -3.12524 D13 -3.11809 0.00000 -0.00005 0.00012 0.00007 -3.11802 D14 0.02095 0.00000 -0.00005 0.00017 0.00012 0.02107 D15 -0.00198 0.00000 0.00000 -0.00008 -0.00008 -0.00206 D16 3.13705 -0.00000 0.00001 -0.00003 -0.00002 3.13703 D17 0.00343 -0.00000 0.00001 -0.00000 0.00001 0.00344 D18 -3.13789 -0.00000 -0.00001 -0.00001 -0.00001 -3.13791 D19 3.12423 -0.00000 0.00008 -0.00022 -0.00014 3.12408 D20 -0.01710 -0.00000 0.00006 -0.00023 -0.00017 -0.01727 D21 -0.10215 -0.00002 0.00023 -0.00102 -0.00079 -0.10295 D22 3.05815 -0.00002 0.00017 -0.00083 -0.00065 3.05750 D23 -0.00241 -0.00000 -0.00004 0.00000 -0.00004 -0.00244 D24 3.13770 0.00000 -0.00000 0.00001 0.00001 3.13771 D25 3.13892 -0.00000 -0.00001 0.00001 -0.00001 3.13891 D26 -0.00416 0.00000 0.00002 0.00002 0.00003 -0.00413 D27 -0.00076 0.00000 0.00004 -0.00004 0.00000 -0.00076 D28 -3.14132 0.00000 0.00003 -0.00003 0.00000 -3.14132 D29 -3.14090 0.00000 0.00001 -0.00005 -0.00004 -3.14094 D30 0.00173 0.00000 0.00000 -0.00004 -0.00004 0.00169 D31 0.00295 -0.00000 -0.00002 0.00007 0.00005 0.00300 D32 -3.13610 -0.00000 -0.00003 0.00002 -0.00001 -3.13610 D33 -3.13966 -0.00000 -0.00001 0.00006 0.00005 -3.13961 D34 0.00448 -0.00000 -0.00002 0.00001 -0.00001 0.00447 D35 -0.00046 -0.00009 -0.00134 0.00004 -0.00129 -0.00176 D36 3.13825 0.00009 0.00116 -0.00000 0.00116 3.13941 D37 -3.14105 -0.00009 -0.00134 0.00005 -0.00129 3.14085 D38 -0.00233 0.00009 0.00116 0.00001 0.00116 -0.00117 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.005660 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-3.056050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003475 -0.000948 0.005606 2 8 0 0.000902 0.002754 1.437100 3 6 0 1.322666 0.001809 1.810244 4 6 0 2.125452 0.142624 0.684960 5 6 0 3.502531 0.200222 0.766061 6 6 0 4.061553 0.105788 2.040093 7 6 0 3.260958 -0.037124 3.176548 8 6 0 1.855976 -0.089654 3.070094 9 1 0 1.229219 -0.195253 3.947381 10 6 0 3.873947 -0.134699 4.513743 11 8 0 5.063222 -0.103809 4.741312 12 1 0 3.147254 -0.243561 5.346529 13 1 0 5.135217 0.140498 2.172356 14 1 0 4.112674 0.313500 -0.120105 15 8 0 1.346307 0.230644 -0.431852 16 1 0 -0.335895 -0.977666 -0.358797 17 1 0 -0.642359 0.803104 -0.359190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431506 0.000000 3 C 2.239503 1.373426 0.000000 4 C 2.239299 2.258095 1.389445 0.000000 5 C 3.593165 3.570812 2.425180 1.380668 0.000000 6 C 4.546975 4.106471 2.750481 2.363521 1.394482 7 C 4.551122 3.695300 2.371767 2.744029 2.434161 8 C 3.585598 2.473158 1.371134 2.411521 2.846707 9 H 4.134595 2.801692 2.148236 3.400115 3.930031 10 C 5.947738 4.948243 3.719755 4.218261 3.780905 11 O 6.936059 6.046178 4.753323 5.014501 4.281450 12 H 6.205756 5.024325 3.986809 4.787844 4.615610 13 H 5.578616 5.188522 3.832219 3.357236 2.155665 14 H 4.130055 4.407734 3.406984 2.150902 1.081848 15 O 1.437677 2.314094 2.253867 1.364581 2.466824 16 H 1.094199 2.073621 2.900851 2.898742 4.169681 17 H 1.089839 2.069058 3.034772 3.031049 4.337023 6 7 8 9 10 6 C 0.000000 7 C 1.397464 0.000000 8 C 2.442063 1.409988 0.000000 9 H 3.427898 2.178796 1.083331 0.000000 10 C 2.492384 1.474234 2.481604 2.705368 0.000000 11 O 2.888574 2.387695 3.616573 3.916410 1.211247 12 H 3.448262 2.182742 2.621687 2.374617 1.110615 13 H 1.082336 2.133728 3.407686 4.303517 2.673692 14 H 2.170763 3.422905 3.928433 5.011744 4.661590 15 O 3.674052 4.093671 3.553305 4.401451 5.566089 16 H 5.125046 5.130365 4.165352 4.648109 6.494229 17 H 5.326312 5.333228 4.335745 4.800632 6.709841 11 12 13 14 15 11 O 0.000000 12 H 2.014138 0.000000 13 H 2.581551 3.764953 0.000000 14 H 4.971022 5.579107 2.516128 0.000000 15 O 6.378789 6.071076 4.598462 2.785109 0.000000 16 H 7.478316 6.724729 6.131075 4.638302 2.072476 17 H 7.706573 6.929063 6.342567 4.786148 2.070697 16 17 16 H 0.000000 17 H 1.806949 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 3.044579 -0.356992 0.080465 2 8 0 2.010028 -1.337458 -0.052204 3 6 0 0.825547 -0.643185 -0.016321 4 6 0 1.084555 0.721902 -0.013117 5 6 0 0.073937 1.662564 -0.006227 6 6 0 -1.234191 1.179532 0.001717 7 6 0 -1.502829 -0.191867 -0.000296 8 6 0 -0.454464 -1.134668 -0.011387 9 1 0 -0.655648 -2.199134 -0.018090 10 6 0 -2.893949 -0.679807 0.007873 11 8 0 -3.880818 0.022402 0.018355 12 1 0 -2.993937 -1.785902 0.003244 13 1 0 -2.072184 1.864465 0.011000 14 1 0 0.293253 2.721948 -0.007222 15 8 0 2.431664 0.937869 -0.040303 16 1 0 3.508881 -0.443259 1.067507 17 1 0 3.773525 -0.485487 -0.719458 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4133206 0.6975596 0.5816320 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 572.6498285813 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= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000014 0.000005 -0.000091 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) = -534.266860798 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000051061 -0.000014558 -0.000136934 2 8 -0.000015625 0.000059039 0.000148037 3 6 -0.000011701 -0.000015481 -0.000198997 4 6 -0.000067835 -0.000046509 0.000145702 5 6 0.000163293 0.000002625 0.000024573 6 6 0.000021007 0.000010864 -0.000073190 7 6 -0.000262627 -0.000020111 0.000120649 8 6 0.000089554 -0.000004474 0.000058034 9 1 0.000017978 -0.000000118 -0.000005350 10 6 0.000080091 0.000005502 -0.000049013 11 8 -0.000000659 0.000000341 0.000008811 12 1 0.000003578 0.000000092 0.000007500 13 1 0.000010230 0.000000807 -0.000011051 14 1 -0.000032694 -0.000001644 -0.000018203 15 8 -0.000070061 0.000061403 -0.000053583 16 1 0.000017614 -0.000017141 0.000019544 17 1 0.000006796 -0.000020634 0.000013470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262627 RMS 0.000072475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120348 RMS 0.000033931 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= -3.52D-06 DEPred=-3.06D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-03 DXNew= 1.8115D-01 1.9827D-02 Trust test= 1.15D+00 RLast= 6.61D-03 DXMaxT set to 1.08D-01 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.01133 0.01286 0.01782 0.02046 0.02120 Eigenvalues --- 0.02132 0.02204 0.02234 0.02250 0.02290 Eigenvalues --- 0.02359 0.07532 0.07663 0.09993 0.11532 Eigenvalues --- 0.11937 0.13508 0.15696 0.16006 0.16532 Eigenvalues --- 0.21300 0.22198 0.22885 0.23709 0.24463 Eigenvalues --- 0.24707 0.26168 0.32603 0.34238 0.34359 Eigenvalues --- 0.34889 0.35606 0.35789 0.35831 0.36856 Eigenvalues --- 0.38553 0.40866 0.41808 0.42294 0.45767 Eigenvalues --- 0.47989 0.49079 0.49674 0.51260 0.99202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.69715277D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.20302 -1.51045 0.21114 0.09630 0.00000 Iteration 1 RMS(Cart)= 0.00112343 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70515 0.00010 0.00065 -0.00015 0.00050 2.70565 R2 2.71682 -0.00005 0.00005 -0.00027 -0.00022 2.71660 R3 2.06774 0.00000 -0.00001 0.00002 0.00002 2.06776 R4 2.05950 -0.00002 -0.00008 -0.00005 -0.00013 2.05937 R5 2.59540 -0.00002 -0.00006 -0.00003 -0.00009 2.59531 R6 2.62567 -0.00006 -0.00038 0.00006 -0.00032 2.62535 R7 2.59107 0.00009 0.00071 -0.00033 0.00038 2.59145 R8 2.60908 0.00007 0.00013 0.00016 0.00030 2.60938 R9 2.57868 0.00006 0.00031 -0.00006 0.00025 2.57894 R10 2.63519 -0.00005 -0.00068 0.00039 -0.00028 2.63491 R11 2.04440 -0.00000 0.00007 -0.00009 -0.00001 2.04438 R12 2.64083 0.00010 0.00057 -0.00012 0.00045 2.64127 R13 2.04532 0.00001 0.00060 -0.00054 0.00006 2.04538 R14 2.66449 -0.00009 -0.00073 0.00031 -0.00043 2.66407 R15 2.78590 0.00000 -0.00054 0.00055 0.00001 2.78591 R16 2.04720 -0.00001 -0.00036 0.00029 -0.00007 2.04713 R17 2.28892 0.00000 0.00005 -0.00005 -0.00000 2.28892 R18 2.09876 0.00000 -0.00034 0.00035 0.00001 2.09877 A1 1.87653 0.00001 -0.00031 0.00030 -0.00001 1.87652 A2 1.91375 -0.00001 -0.00046 0.00029 -0.00016 1.91358 A3 1.91198 -0.00002 -0.00027 0.00008 -0.00018 1.91180 A4 1.90465 0.00000 0.00037 -0.00032 0.00006 1.90471 A5 1.90676 -0.00000 0.00046 -0.00042 0.00004 1.90681 A6 1.94872 0.00001 0.00019 0.00006 0.00025 1.94897 A7 1.84900 -0.00004 -0.00008 -0.00042 -0.00050 1.84850 A8 1.91340 0.00004 -0.00000 0.00020 0.00020 1.91359 A9 2.24466 -0.00003 -0.00018 0.00001 -0.00017 2.24449 A10 2.12490 -0.00001 0.00018 -0.00022 -0.00004 2.12486 A11 2.13285 0.00003 0.00031 -0.00010 0.00022 2.13307 A12 1.91715 0.00001 0.00016 -0.00016 -0.00000 1.91715 A13 2.23303 -0.00003 -0.00047 0.00025 -0.00022 2.23281 A14 2.03832 -0.00003 -0.00054 0.00029 -0.00025 2.03807 A15 2.11621 -0.00002 -0.00045 0.00011 -0.00034 2.11587 A16 2.12865 0.00005 0.00098 -0.00039 0.00059 2.12925 A17 2.11794 0.00001 0.00040 -0.00028 0.00011 2.11805 A18 2.10266 -0.00002 -0.00073 0.00061 -0.00012 2.10255 A19 2.06258 0.00001 0.00033 -0.00033 0.00000 2.06259 A20 2.10978 0.00000 0.00018 -0.00014 0.00004 2.10982 A21 2.10156 -0.00012 -0.00138 0.00058 -0.00081 2.10075 A22 2.07184 0.00012 0.00120 -0.00043 0.00077 2.07261 A23 2.04256 -0.00001 -0.00053 0.00046 -0.00007 2.04249 A24 2.12416 0.00001 0.00030 -0.00025 0.00005 2.12421 A25 2.11646 -0.00001 0.00023 -0.00021 0.00003 2.11648 A26 2.18583 0.00001 0.00003 0.00002 0.00009 2.18592 A27 1.99826 0.00000 -0.00105 0.00102 0.00000 1.99826 A28 2.09910 -0.00001 0.00091 -0.00104 -0.00009 2.09900 A29 1.85110 -0.00002 -0.00018 -0.00015 -0.00033 1.85077 D1 -0.17202 -0.00003 -0.00198 -0.00108 -0.00306 -0.17508 D2 1.89666 -0.00002 -0.00196 -0.00113 -0.00309 1.89357 D3 -2.24225 -0.00002 -0.00220 -0.00080 -0.00300 -2.24526 D4 0.16955 0.00002 0.00201 0.00105 0.00307 0.17261 D5 -1.90498 0.00003 0.00253 0.00071 0.00324 -1.90174 D6 2.24314 0.00001 0.00177 0.00110 0.00286 2.24600 D7 0.11094 0.00001 0.00119 0.00072 0.00191 0.11285 D8 -3.05379 0.00001 0.00096 0.00055 0.00151 -3.05228 D9 3.11912 -0.00000 -0.00017 -0.00018 -0.00035 3.11877 D10 -0.00491 -0.00000 0.00008 -0.00010 -0.00002 -0.00492 D11 -0.00121 -0.00000 0.00005 -0.00002 0.00003 -0.00119 D12 -3.12524 0.00000 0.00030 0.00005 0.00035 -3.12488 D13 -3.11802 0.00000 0.00018 0.00021 0.00039 -3.11763 D14 0.02107 0.00000 0.00022 0.00013 0.00035 0.02142 D15 -0.00206 0.00000 -0.00008 0.00003 -0.00005 -0.00211 D16 3.13703 -0.00000 -0.00004 -0.00005 -0.00009 3.13694 D17 0.00344 -0.00000 -0.00002 0.00004 0.00002 0.00346 D18 -3.13791 -0.00000 -0.00000 0.00002 0.00001 -3.13790 D19 3.12408 -0.00000 -0.00031 -0.00006 -0.00037 3.12371 D20 -0.01727 -0.00000 -0.00030 -0.00008 -0.00038 -0.01765 D21 -0.10295 -0.00002 -0.00134 -0.00057 -0.00191 -0.10486 D22 3.05750 -0.00002 -0.00108 -0.00049 -0.00157 3.05593 D23 -0.00244 0.00000 0.00002 -0.00005 -0.00004 -0.00248 D24 3.13771 -0.00000 0.00003 -0.00008 -0.00005 3.13765 D25 3.13891 0.00000 0.00001 -0.00003 -0.00003 3.13888 D26 -0.00413 -0.00000 0.00001 -0.00006 -0.00004 -0.00417 D27 -0.00076 -0.00000 -0.00005 0.00006 0.00001 -0.00075 D28 -3.14132 -0.00000 -0.00003 0.00004 0.00002 -3.14130 D29 -3.14094 0.00000 -0.00006 0.00009 0.00003 -3.14091 D30 0.00169 0.00000 -0.00003 0.00007 0.00003 0.00172 D31 0.00300 -0.00000 0.00008 -0.00005 0.00003 0.00303 D32 -3.13610 0.00000 0.00004 0.00004 0.00007 -3.13603 D33 -3.13961 -0.00000 0.00005 -0.00003 0.00003 -3.13958 D34 0.00447 0.00000 0.00001 0.00005 0.00007 0.00454 D35 -0.00176 0.00000 -0.00015 0.00014 -0.00001 -0.00177 D36 3.13941 -0.00000 0.00025 -0.00018 0.00007 3.13948 D37 3.14085 0.00000 -0.00012 0.00012 0.00000 3.14085 D38 -0.00117 -0.00000 0.00028 -0.00020 0.00007 -0.00110 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004411 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-3.071845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003151 -0.001183 0.005384 2 8 0 0.000618 0.004622 1.437138 3 6 0 1.322362 0.002680 1.810179 4 6 0 2.125289 0.143363 0.685192 5 6 0 3.502550 0.200446 0.766244 6 6 0 4.061217 0.105551 2.040233 7 6 0 3.260328 -0.037255 3.176787 8 6 0 1.855555 -0.089193 3.070269 9 1 0 1.228708 -0.194616 3.947465 10 6 0 3.874242 -0.135206 4.513537 11 8 0 5.063669 -0.104749 4.740367 12 1 0 3.148110 -0.244008 5.346829 13 1 0 5.134914 0.139778 2.172595 14 1 0 4.112386 0.313661 -0.120133 15 8 0 1.346271 0.232310 -0.431798 16 1 0 -0.333561 -0.979137 -0.357562 17 1 0 -0.643358 0.801163 -0.360643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431770 0.000000 3 C 2.239259 1.373379 0.000000 4 C 2.239037 2.258074 1.389273 0.000000 5 C 3.592980 3.570991 2.425311 1.380825 0.000000 6 C 4.546547 4.106382 2.750424 2.363342 1.394332 7 C 4.550757 3.695111 2.371693 2.743900 2.434315 8 C 3.585534 2.473199 1.371337 2.411521 2.846931 9 H 4.134597 2.801722 2.148416 3.400076 3.930217 10 C 5.947737 4.948611 3.720114 4.218135 3.780611 11 O 6.935665 6.046303 4.753412 5.013989 4.280641 12 H 6.206483 5.025356 3.987744 4.788223 4.615726 13 H 5.578206 5.188465 3.832192 3.357116 2.155485 14 H 4.129470 4.407634 3.406911 2.150838 1.081841 15 O 1.437563 2.314205 2.253832 1.364714 2.466953 16 H 1.094209 2.073741 2.899163 2.897116 4.167746 17 H 1.089771 2.069105 3.035473 3.031811 4.338121 6 7 8 9 10 6 C 0.000000 7 C 1.397702 0.000000 8 C 2.442098 1.409763 0.000000 9 H 3.427935 2.178575 1.083293 0.000000 10 C 2.492018 1.474241 2.481982 2.706071 0.000000 11 O 2.887881 2.387755 3.616831 3.917103 1.211245 12 H 3.448120 2.182755 2.622477 2.375871 1.110622 13 H 1.082366 2.133967 3.407704 4.303537 2.672998 14 H 2.170970 3.423277 3.928644 5.011916 4.661447 15 O 3.673953 4.093673 3.553478 4.401594 5.566151 16 H 5.122503 5.127846 4.163443 4.646441 6.491951 17 H 5.327392 5.334334 4.336872 4.801667 6.711418 11 12 13 14 15 11 O 0.000000 12 H 2.014090 0.000000 13 H 2.580372 3.764365 0.000000 14 H 4.970358 5.579291 2.516426 0.000000 15 O 6.378396 6.071740 4.598395 2.784805 0.000000 16 H 7.475528 6.723282 6.128449 4.636177 2.072426 17 H 7.707862 6.931294 6.343749 4.786711 2.070575 16 17 16 H 0.000000 17 H 1.807055 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 3.044418 -0.356460 0.081907 2 8 0 2.010257 -1.337405 -0.053089 3 6 0 0.825784 -0.643240 -0.016601 4 6 0 1.084396 0.721746 -0.013355 5 6 0 0.073614 1.662463 -0.006309 6 6 0 -1.234224 1.179083 0.001772 7 6 0 -1.502646 -0.192600 -0.000302 8 6 0 -0.454304 -1.135088 -0.011585 9 1 0 -0.655292 -2.199551 -0.018404 10 6 0 -2.894071 -0.679686 0.007999 11 8 0 -3.880568 0.023041 0.018646 12 1 0 -2.994743 -1.785726 0.003379 13 1 0 -2.072368 1.863877 0.011230 14 1 0 0.293232 2.721778 -0.007287 15 8 0 2.431567 0.938095 -0.041094 16 1 0 3.505978 -0.442277 1.070285 17 1 0 3.775342 -0.485269 -0.716064 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4133562 0.6975877 0.5816617 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 572.6522291307 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= 1.10D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000014 0.000012 -0.000017 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) = -534.266861536 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 0.000006038 -0.000002965 -0.000037412 2 8 -0.000007984 0.000055577 -0.000010063 3 6 0.000002874 -0.000032139 0.000035783 4 6 0.000050161 -0.000023370 0.000002791 5 6 -0.000037874 -0.000005195 0.000002429 6 6 0.000032584 0.000004804 0.000006028 7 6 0.000033765 0.000008770 -0.000029018 8 6 0.000006540 0.000000341 -0.000037632 9 1 -0.000006577 -0.000002403 0.000011180 10 6 -0.000015878 -0.000014267 0.000016237 11 8 -0.000003489 0.000005122 -0.000012286 12 1 0.000000002 0.000003481 0.000007456 13 1 -0.000015139 -0.000002328 0.000008518 14 1 0.000004615 -0.000000746 0.000004854 15 8 -0.000046514 0.000047168 0.000017197 16 1 0.000006934 -0.000020694 0.000011999 17 1 -0.000010060 -0.000021157 0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055577 RMS 0.000021492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028002 RMS 0.000011197 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= -7.38D-07 DEPred=-3.07D-07 R= 2.40D+00 Trust test= 2.40D+00 RLast= 8.52D-03 DXMaxT set to 1.08D-01 ITU= 0 1 1 -1 -1 1 0 Eigenvalues --- 0.00458 0.01133 0.01782 0.02046 0.02120 Eigenvalues --- 0.02132 0.02203 0.02234 0.02250 0.02291 Eigenvalues --- 0.02358 0.07543 0.07638 0.09993 0.11508 Eigenvalues --- 0.11935 0.13379 0.15948 0.16136 0.16611 Eigenvalues --- 0.22054 0.22725 0.23572 0.24217 0.24699 Eigenvalues --- 0.25752 0.26611 0.32694 0.34252 0.34689 Eigenvalues --- 0.35518 0.35645 0.35808 0.36494 0.37546 Eigenvalues --- 0.38469 0.41670 0.41950 0.42625 0.46272 Eigenvalues --- 0.47781 0.49192 0.50141 0.51918 0.99263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.64537048D-07. 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: 2.25023 -1.15190 -0.11186 0.01353 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00144456 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70565 0.00000 0.00067 -0.00032 0.00035 2.70600 R2 2.71660 -0.00001 -0.00026 0.00008 -0.00019 2.71642 R3 2.06776 0.00001 0.00002 0.00004 0.00006 2.06782 R4 2.05937 -0.00001 -0.00017 0.00004 -0.00013 2.05924 R5 2.59531 0.00002 -0.00011 0.00011 -0.00001 2.59530 R6 2.62535 -0.00000 -0.00043 0.00020 -0.00022 2.62512 R7 2.59145 -0.00002 0.00053 -0.00032 0.00021 2.59166 R8 2.60938 -0.00001 0.00038 -0.00020 0.00017 2.60955 R9 2.57894 0.00003 0.00034 -0.00008 0.00025 2.57919 R10 2.63491 0.00001 -0.00040 0.00022 -0.00018 2.63473 R11 2.04438 -0.00000 -0.00001 0.00000 -0.00001 2.04438 R12 2.64127 -0.00002 0.00060 -0.00033 0.00027 2.64154 R13 2.04538 -0.00001 0.00012 -0.00010 0.00002 2.04540 R14 2.66407 0.00000 -0.00058 0.00029 -0.00030 2.66377 R15 2.78591 0.00000 -0.00003 0.00001 -0.00001 2.78590 R16 2.04713 0.00001 -0.00012 0.00010 -0.00002 2.04711 R17 2.28892 -0.00001 0.00000 -0.00001 -0.00001 2.28892 R18 2.09877 0.00001 -0.00001 0.00002 0.00001 2.09878 A1 1.87652 -0.00001 -0.00004 -0.00019 -0.00024 1.87628 A2 1.91358 -0.00000 -0.00024 0.00002 -0.00022 1.91336 A3 1.91180 -0.00000 -0.00025 0.00013 -0.00012 1.91168 A4 1.90471 0.00001 0.00010 0.00002 0.00013 1.90484 A5 1.90681 0.00001 0.00009 0.00014 0.00023 1.90703 A6 1.94897 0.00000 0.00033 -0.00012 0.00021 1.94919 A7 1.84850 0.00001 -0.00062 0.00026 -0.00037 1.84813 A8 1.91359 -0.00000 0.00025 -0.00017 0.00008 1.91367 A9 2.24449 0.00001 -0.00023 0.00020 -0.00002 2.24447 A10 2.12486 -0.00001 -0.00003 -0.00004 -0.00007 2.12479 A11 2.13307 -0.00000 0.00030 -0.00014 0.00016 2.13322 A12 1.91715 -0.00002 0.00000 -0.00013 -0.00012 1.91702 A13 2.23281 0.00002 -0.00031 0.00027 -0.00004 2.23277 A14 2.03807 0.00001 -0.00037 0.00024 -0.00013 2.03795 A15 2.11587 0.00000 -0.00045 0.00025 -0.00021 2.11566 A16 2.12925 -0.00001 0.00082 -0.00049 0.00033 2.12958 A17 2.11805 -0.00002 0.00018 -0.00018 -0.00000 2.11805 A18 2.10255 0.00002 -0.00022 0.00025 0.00003 2.10257 A19 2.06259 -0.00000 0.00004 -0.00007 -0.00003 2.06256 A20 2.10982 0.00000 0.00006 0.00000 0.00006 2.10989 A21 2.10075 0.00002 -0.00114 0.00063 -0.00051 2.10024 A22 2.07261 -0.00002 0.00108 -0.00064 0.00044 2.07305 A23 2.04249 0.00001 -0.00014 0.00011 -0.00002 2.04247 A24 2.12421 -0.00001 0.00011 -0.00008 0.00003 2.12424 A25 2.11648 -0.00001 0.00003 -0.00004 -0.00000 2.11648 A26 2.18592 -0.00002 0.00012 -0.00018 -0.00006 2.18586 A27 1.99826 0.00001 -0.00008 0.00011 0.00004 1.99830 A28 2.09900 0.00001 -0.00005 0.00007 0.00002 2.09903 A29 1.85077 0.00002 -0.00041 0.00021 -0.00021 1.85056 D1 -0.17508 -0.00002 -0.00398 -0.00007 -0.00406 -0.17914 D2 1.89357 -0.00002 -0.00402 -0.00015 -0.00417 1.88940 D3 -2.24526 -0.00002 -0.00393 -0.00020 -0.00413 -2.24938 D4 0.17261 0.00002 0.00399 0.00006 0.00405 0.17666 D5 -1.90174 0.00003 0.00425 0.00013 0.00438 -1.89736 D6 2.24600 0.00001 0.00372 0.00018 0.00389 2.24989 D7 0.11285 0.00001 0.00249 0.00008 0.00257 0.11542 D8 -3.05228 0.00001 0.00197 0.00008 0.00204 -3.05024 D9 3.11877 -0.00000 -0.00045 -0.00003 -0.00048 3.11829 D10 -0.00492 -0.00000 -0.00002 -0.00003 -0.00005 -0.00497 D11 -0.00119 -0.00000 0.00004 -0.00003 0.00000 -0.00119 D12 -3.12488 0.00000 0.00046 -0.00003 0.00044 -3.12445 D13 -3.11763 0.00000 0.00050 0.00000 0.00051 -3.11712 D14 0.02142 0.00000 0.00046 0.00001 0.00047 0.02189 D15 -0.00211 -0.00000 -0.00007 -0.00000 -0.00007 -0.00218 D16 3.13694 -0.00000 -0.00012 0.00001 -0.00011 3.13683 D17 0.00346 0.00000 0.00002 0.00004 0.00006 0.00353 D18 -3.13790 0.00000 0.00001 0.00004 0.00006 -3.13784 D19 3.12371 -0.00000 -0.00048 0.00003 -0.00045 3.12326 D20 -0.01765 -0.00000 -0.00049 0.00003 -0.00046 -0.01811 D21 -0.10486 -0.00001 -0.00250 -0.00002 -0.00251 -0.10737 D22 3.05593 -0.00001 -0.00204 -0.00001 -0.00205 3.05388 D23 -0.00248 0.00000 -0.00004 -0.00001 -0.00006 -0.00254 D24 3.13765 -0.00000 -0.00006 -0.00003 -0.00009 3.13756 D25 3.13888 0.00000 -0.00003 -0.00002 -0.00005 3.13883 D26 -0.00417 -0.00000 -0.00005 -0.00003 -0.00008 -0.00426 D27 -0.00075 -0.00000 0.00001 -0.00002 -0.00001 -0.00076 D28 -3.14130 -0.00000 0.00002 -0.00001 0.00001 -3.14129 D29 -3.14091 0.00000 0.00003 -0.00001 0.00002 -3.14089 D30 0.00172 0.00000 0.00004 0.00000 0.00004 0.00176 D31 0.00303 0.00000 0.00005 0.00003 0.00008 0.00311 D32 -3.13603 0.00000 0.00009 0.00002 0.00012 -3.13591 D33 -3.13958 0.00000 0.00004 0.00002 0.00006 -3.13953 D34 0.00454 0.00000 0.00008 0.00001 0.00009 0.00463 D35 -0.00177 0.00000 0.00005 -0.00009 -0.00003 -0.00180 D36 3.13948 -0.00000 0.00003 -0.00002 0.00000 3.13948 D37 3.14085 0.00000 0.00006 -0.00008 -0.00001 3.14083 D38 -0.00110 -0.00000 0.00004 -0.00001 0.00003 -0.00107 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005425 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-3.303443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002904 -0.001501 0.005223 2 8 0 0.000383 0.007142 1.437148 3 6 0 1.322128 0.003864 1.810158 4 6 0 2.125175 0.144375 0.685380 5 6 0 3.502559 0.200784 0.766381 6 6 0 4.061048 0.105275 2.040298 7 6 0 3.259920 -0.037396 3.176877 8 6 0 1.855275 -0.088534 3.070351 9 1 0 1.228371 -0.193733 3.947523 10 6 0 3.874365 -0.135944 4.513330 11 8 0 5.063917 -0.106142 4.739572 12 1 0 3.148570 -0.244585 5.346946 13 1 0 5.134763 0.138856 2.172769 14 1 0 4.112215 0.313941 -0.120121 15 8 0 1.346086 0.234491 -0.431630 16 1 0 -0.330690 -0.981131 -0.355676 17 1 0 -0.645030 0.798466 -0.362445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431955 0.000000 3 C 2.239092 1.373375 0.000000 4 C 2.238887 2.258037 1.389155 0.000000 5 C 3.592847 3.571087 2.425391 1.380916 0.000000 6 C 4.546277 4.106388 2.750441 2.363247 1.394237 7 C 4.550461 3.695027 2.371636 2.743765 2.434356 8 C 3.585446 2.473284 1.371449 2.411469 2.847021 9 H 4.134577 2.801837 2.148526 3.400023 3.930297 10 C 5.947632 4.948849 3.720296 4.217991 3.780377 11 O 6.935250 6.046339 4.753373 5.013526 4.279987 12 H 6.206842 5.026030 3.988294 4.788406 4.615760 13 H 5.577955 5.188482 3.832217 3.357078 2.155424 14 H 4.129094 4.407536 3.406861 2.150793 1.081837 15 O 1.437465 2.314073 2.253746 1.364848 2.467132 16 H 1.094242 2.073768 2.897043 2.895140 4.165301 17 H 1.089704 2.069127 3.036661 3.033119 4.339812 6 7 8 9 10 6 C 0.000000 7 C 1.397845 0.000000 8 C 2.442131 1.409606 0.000000 9 H 3.427968 2.178423 1.083284 0.000000 10 C 2.491772 1.474233 2.482168 2.706429 0.000000 11 O 2.887304 2.387708 3.616903 3.917451 1.211242 12 H 3.448034 2.182780 2.622946 2.376580 1.110629 13 H 1.082377 2.134088 3.407697 4.303517 2.672516 14 H 2.171076 3.423454 3.928725 5.011987 4.661313 15 O 3.673982 4.093654 3.553518 4.401614 5.566152 16 H 5.119407 5.124651 4.160870 4.644157 6.488764 17 H 5.329246 5.336113 4.338478 4.803116 6.713512 11 12 13 14 15 11 O 0.000000 12 H 2.014106 0.000000 13 H 2.579442 3.763959 0.000000 14 H 4.969791 5.579371 2.516665 0.000000 15 O 6.378058 6.072100 4.598490 2.784747 0.000000 16 H 7.471877 6.720689 6.125241 4.633799 2.072458 17 H 7.709797 6.933723 6.345739 4.787992 2.070603 16 17 16 H 0.000000 17 H 1.807158 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 3.044248 -0.356074 0.083831 2 8 0 2.010477 -1.337266 -0.054285 3 6 0 0.825940 -0.643262 -0.016994 4 6 0 1.084250 0.721663 -0.013671 5 6 0 0.073354 1.662389 -0.006442 6 6 0 -1.234308 1.178812 0.001825 7 6 0 -1.502514 -0.193060 -0.000319 8 6 0 -0.454185 -1.135324 -0.011878 9 1 0 -0.655057 -2.199799 -0.018859 10 6 0 -2.894092 -0.679683 0.008177 11 8 0 -3.880308 0.023429 0.019078 12 1 0 -2.995175 -1.785692 0.003491 13 1 0 -2.072597 1.863441 0.011517 14 1 0 0.293137 2.721665 -0.007416 15 8 0 2.431520 0.938148 -0.042103 16 1 0 3.502102 -0.441429 1.074007 17 1 0 3.777914 -0.485443 -0.711437 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4134315 0.6976192 0.5816980 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 572.6577657822 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= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000016 -0.000016 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) = -534.266862001 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.000020633 -0.000009261 0.000095423 2 8 -0.000018901 0.000052712 -0.000089318 3 6 -0.000007580 -0.000040631 0.000163486 4 6 0.000082315 -0.000006811 -0.000104769 5 6 -0.000148634 -0.000007780 -0.000029407 6 6 0.000016805 -0.000000932 0.000058542 7 6 0.000209847 0.000026587 -0.000113544 8 6 -0.000064466 -0.000000865 -0.000074530 9 1 -0.000016341 -0.000002788 0.000014480 10 6 -0.000062765 -0.000024227 0.000042826 11 8 -0.000003457 0.000006138 -0.000004634 12 1 0.000003592 0.000005614 0.000008491 13 1 -0.000025854 -0.000003370 0.000013738 14 1 0.000026975 0.000000077 0.000016765 15 8 -0.000014571 0.000040558 0.000019314 16 1 0.000006724 -0.000019095 -0.000007090 17 1 -0.000004322 -0.000015926 -0.000009773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209847 RMS 0.000058243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099538 RMS 0.000027615 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= -4.65D-07 DEPred=-3.30D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.12D-02 DXMaxT set to 1.08D-01 ITU= 0 0 1 1 -1 -1 1 0 Eigenvalues --- 0.00190 0.01133 0.01782 0.02047 0.02120 Eigenvalues --- 0.02132 0.02203 0.02234 0.02250 0.02291 Eigenvalues --- 0.02358 0.07537 0.07603 0.10030 0.11678 Eigenvalues --- 0.11932 0.13209 0.15995 0.16263 0.16428 Eigenvalues --- 0.22547 0.22627 0.23660 0.24053 0.24714 Eigenvalues --- 0.25255 0.27238 0.32625 0.34295 0.34755 Eigenvalues --- 0.35541 0.35759 0.35812 0.36506 0.37878 Eigenvalues --- 0.39847 0.41922 0.42182 0.45410 0.47295 Eigenvalues --- 0.49031 0.49364 0.51415 0.63135 0.99220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.49131485D-07. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 2.62370 -1.62370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00233346 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70600 -0.00007 0.00057 -0.00028 0.00029 2.70629 R2 2.71642 -0.00001 -0.00030 0.00001 -0.00030 2.71612 R3 2.06782 0.00002 0.00010 0.00003 0.00013 2.06795 R4 2.05924 -0.00001 -0.00021 0.00001 -0.00019 2.05905 R5 2.59530 0.00002 -0.00001 0.00002 0.00001 2.59531 R6 2.62512 0.00006 -0.00036 0.00022 -0.00013 2.62499 R7 2.59166 -0.00008 0.00034 -0.00017 0.00017 2.59183 R8 2.60955 -0.00006 0.00028 -0.00015 0.00013 2.60968 R9 2.57919 -0.00002 0.00041 -0.00014 0.00027 2.57946 R10 2.63473 0.00005 -0.00029 0.00016 -0.00013 2.63459 R11 2.04438 0.00000 -0.00001 0.00001 -0.00000 2.04437 R12 2.64154 -0.00008 0.00044 -0.00021 0.00023 2.64177 R13 2.04540 -0.00002 0.00003 -0.00006 -0.00003 2.04537 R14 2.66377 0.00007 -0.00048 0.00026 -0.00022 2.66355 R15 2.78590 0.00002 -0.00002 0.00009 0.00007 2.78597 R16 2.04711 0.00002 -0.00003 0.00004 0.00001 2.04713 R17 2.28892 -0.00000 -0.00001 0.00000 -0.00001 2.28891 R18 2.09878 0.00000 0.00002 -0.00000 0.00002 2.09880 A1 1.87628 0.00003 -0.00039 0.00020 -0.00020 1.87608 A2 1.91336 0.00000 -0.00036 0.00019 -0.00017 1.91319 A3 1.91168 -0.00000 -0.00020 0.00006 -0.00014 1.91153 A4 1.90484 -0.00001 0.00021 -0.00013 0.00008 1.90492 A5 1.90703 -0.00001 0.00037 -0.00021 0.00017 1.90720 A6 1.94919 -0.00000 0.00035 -0.00010 0.00025 1.94943 A7 1.84813 0.00000 -0.00060 -0.00005 -0.00066 1.84747 A8 1.91367 -0.00002 0.00013 -0.00009 0.00004 1.91371 A9 2.24447 0.00003 -0.00003 0.00008 0.00005 2.24452 A10 2.12479 -0.00000 -0.00011 0.00000 -0.00011 2.12468 A11 2.13322 -0.00002 0.00025 -0.00012 0.00013 2.13335 A12 1.91702 -0.00001 -0.00020 0.00005 -0.00016 1.91687 A13 2.23277 0.00003 -0.00006 0.00007 0.00001 2.23278 A14 2.03795 0.00003 -0.00020 0.00014 -0.00006 2.03788 A15 2.11566 0.00002 -0.00034 0.00019 -0.00015 2.11551 A16 2.12958 -0.00005 0.00054 -0.00033 0.00021 2.12979 A17 2.11805 -0.00002 -0.00000 -0.00003 -0.00004 2.11801 A18 2.10257 0.00003 0.00004 0.00009 0.00014 2.10271 A19 2.06256 -0.00001 -0.00004 -0.00006 -0.00010 2.06246 A20 2.10989 -0.00000 0.00010 -0.00006 0.00005 2.10993 A21 2.10024 0.00010 -0.00083 0.00053 -0.00029 2.09995 A22 2.07305 -0.00010 0.00072 -0.00047 0.00025 2.07330 A23 2.04247 0.00002 -0.00004 0.00007 0.00003 2.04250 A24 2.12424 -0.00001 0.00005 -0.00008 -0.00004 2.12420 A25 2.11648 -0.00000 -0.00001 0.00002 0.00001 2.11649 A26 2.18586 -0.00001 -0.00010 0.00008 -0.00002 2.18584 A27 1.99830 0.00001 0.00006 0.00003 0.00009 1.99839 A28 2.09903 -0.00000 0.00004 -0.00011 -0.00007 2.09895 A29 1.85056 -0.00000 -0.00034 -0.00013 -0.00048 1.85008 D1 -0.17914 -0.00002 -0.00659 -0.00011 -0.00670 -0.18584 D2 1.88940 -0.00002 -0.00677 -0.00005 -0.00682 1.88259 D3 -2.24938 -0.00002 -0.00670 -0.00001 -0.00671 -2.25610 D4 0.17666 0.00002 0.00658 0.00008 0.00666 0.18333 D5 -1.89736 0.00001 0.00712 -0.00018 0.00693 -1.89043 D6 2.24989 0.00003 0.00632 0.00015 0.00647 2.25636 D7 0.11542 0.00001 0.00417 0.00008 0.00425 0.11967 D8 -3.05024 0.00001 0.00331 0.00007 0.00339 -3.04685 D9 3.11829 -0.00000 -0.00078 -0.00003 -0.00080 3.11749 D10 -0.00497 -0.00000 -0.00007 -0.00004 -0.00011 -0.00508 D11 -0.00119 -0.00000 0.00001 -0.00002 -0.00001 -0.00120 D12 -3.12445 0.00000 0.00071 -0.00003 0.00068 -3.12377 D13 -3.11712 0.00000 0.00082 0.00003 0.00085 -3.11627 D14 0.02189 0.00000 0.00076 0.00001 0.00077 0.02266 D15 -0.00218 0.00000 -0.00012 0.00002 -0.00010 -0.00228 D16 3.13683 -0.00000 -0.00018 -0.00000 -0.00018 3.13665 D17 0.00353 -0.00000 0.00010 0.00001 0.00012 0.00364 D18 -3.13784 0.00000 0.00009 0.00002 0.00011 -3.13773 D19 3.12326 -0.00000 -0.00074 0.00003 -0.00071 3.12255 D20 -0.01811 -0.00000 -0.00075 0.00004 -0.00071 -0.01882 D21 -0.10737 -0.00001 -0.00408 -0.00001 -0.00409 -0.11146 D22 3.05388 -0.00001 -0.00333 -0.00002 -0.00335 3.05053 D23 -0.00254 0.00000 -0.00009 -0.00001 -0.00010 -0.00264 D24 3.13756 -0.00000 -0.00015 -0.00001 -0.00016 3.13741 D25 3.13883 -0.00000 -0.00008 -0.00002 -0.00010 3.13873 D26 -0.00426 -0.00000 -0.00013 -0.00002 -0.00015 -0.00441 D27 -0.00076 -0.00000 -0.00002 0.00001 -0.00001 -0.00077 D28 -3.14129 -0.00000 0.00001 -0.00000 0.00001 -3.14128 D29 -3.14089 0.00000 0.00003 0.00001 0.00004 -3.14085 D30 0.00176 0.00000 0.00006 0.00000 0.00006 0.00183 D31 0.00311 0.00000 0.00013 -0.00001 0.00011 0.00323 D32 -3.13591 0.00000 0.00019 0.00001 0.00019 -3.13572 D33 -3.13953 0.00000 0.00009 -0.00000 0.00009 -3.13944 D34 0.00463 0.00000 0.00015 0.00002 0.00017 0.00480 D35 -0.00180 0.00001 -0.00005 0.00006 0.00000 -0.00180 D36 3.13948 -0.00001 0.00001 -0.00011 -0.00010 3.13938 D37 3.14083 0.00001 -0.00002 0.00005 0.00003 3.14086 D38 -0.00107 -0.00001 0.00004 -0.00012 -0.00008 -0.00115 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008887 0.001800 NO RMS Displacement 0.002334 0.001200 NO Predicted change in Energy=-3.739900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002490 -0.002062 0.005241 2 8 0 0.000029 0.011281 1.437285 3 6 0 1.321805 0.005799 1.810172 4 6 0 2.124953 0.146052 0.685522 5 6 0 3.502458 0.201361 0.766406 6 6 0 4.060900 0.104842 2.040190 7 6 0 3.259595 -0.037613 3.176820 8 6 0 1.855017 -0.087464 3.070372 9 1 0 1.228056 -0.192301 3.947557 10 6 0 3.874383 -0.137207 4.513080 11 8 0 5.064029 -0.108488 4.738948 12 1 0 3.148818 -0.245469 5.346957 13 1 0 5.134620 0.137366 2.172760 14 1 0 4.111974 0.314446 -0.120200 15 8 0 1.345681 0.238040 -0.431384 16 1 0 -0.325987 -0.984364 -0.352460 17 1 0 -0.647691 0.794010 -0.365183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432108 0.000000 3 C 2.238659 1.373378 0.000000 4 C 2.238467 2.258011 1.389084 0.000000 5 C 3.592410 3.571165 2.425477 1.380985 0.000000 6 C 4.545721 4.106448 2.750519 2.363199 1.394166 7 C 4.549876 3.695016 2.371632 2.743667 2.434376 8 C 3.585059 2.473399 1.371538 2.411411 2.847059 9 H 4.134281 2.801957 2.148591 3.399967 3.930343 10 C 5.947186 4.949059 3.720459 4.217931 3.780281 11 O 6.934617 6.046439 4.753423 5.013304 4.279673 12 H 6.206764 5.026563 3.988729 4.788587 4.615861 13 H 5.577407 5.188530 3.832276 3.357089 2.155431 14 H 4.128525 4.407466 3.406852 2.150766 1.081835 15 O 1.437309 2.313898 2.253682 1.364993 2.467333 16 H 1.094311 2.073833 2.893548 2.891774 4.161105 17 H 1.089601 2.069081 3.038480 3.035027 4.342288 6 7 8 9 10 6 C 0.000000 7 C 1.397967 0.000000 8 C 2.442167 1.409488 0.000000 9 H 3.428023 2.178328 1.083292 0.000000 10 C 2.491699 1.474271 2.482282 2.706640 0.000000 11 O 2.887053 2.387729 3.616953 3.917654 1.211238 12 H 3.448090 2.182882 2.623305 2.377073 1.110638 13 H 1.082362 2.134121 3.407646 4.303466 2.672206 14 H 2.171134 3.423570 3.928758 5.012027 4.661300 15 O 3.674076 4.093677 3.553544 4.401608 5.566226 16 H 5.114285 5.119429 4.156560 4.640318 6.483384 17 H 5.332129 5.338939 4.340920 4.805306 6.716679 11 12 13 14 15 11 O 0.000000 12 H 2.014069 0.000000 13 H 2.578904 3.763708 0.000000 14 H 4.969567 5.579514 2.516909 0.000000 15 O 6.377972 6.072423 4.598670 2.784789 0.000000 16 H 7.466048 6.715921 6.119906 4.629940 2.072432 17 H 7.713003 6.937042 6.348816 4.790032 2.070511 16 17 16 H 0.000000 17 H 1.807282 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 3.043756 -0.355798 0.086992 2 8 0 2.010669 -1.337196 -0.056271 3 6 0 0.826103 -0.643310 -0.017642 4 6 0 1.084226 0.721577 -0.014196 5 6 0 0.073284 1.662353 -0.006668 6 6 0 -1.234281 1.178720 0.001918 7 6 0 -1.502379 -0.193297 -0.000332 8 6 0 -0.454095 -1.135429 -0.012339 9 1 0 -0.654911 -2.199921 -0.019583 10 6 0 -2.894087 -0.679656 0.008496 11 8 0 -3.880146 0.023664 0.019765 12 1 0 -2.995491 -1.785645 0.003589 13 1 0 -2.072690 1.863172 0.011999 14 1 0 0.293225 2.721594 -0.007656 15 8 0 2.431620 0.938055 -0.043735 16 1 0 3.495651 -0.440321 1.080049 17 1 0 3.781905 -0.486029 -0.703834 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4133203 0.6976555 0.5817408 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 572.6649456211 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= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000021 0.000026 -0.000002 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) = -534.266862566 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000021744 -0.000005217 0.000189104 2 8 -0.000014057 0.000040283 -0.000179070 3 6 0.000012198 -0.000042971 0.000273922 4 6 0.000117225 0.000010822 -0.000188182 5 6 -0.000221150 -0.000008629 -0.000055448 6 6 -0.000022228 -0.000008636 0.000120752 7 6 0.000331397 0.000032634 -0.000160882 8 6 -0.000129581 -0.000002353 -0.000092103 9 1 -0.000014978 -0.000002341 0.000012523 10 6 -0.000091505 -0.000016566 0.000060614 11 8 -0.000003592 0.000003063 -0.000013166 12 1 -0.000000884 0.000003044 -0.000003274 13 1 -0.000016356 -0.000002197 0.000007602 14 1 0.000041517 0.000000763 0.000024393 15 8 0.000035522 0.000026477 0.000040331 16 1 0.000005093 -0.000016348 -0.000017514 17 1 -0.000006879 -0.000011828 -0.000019603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331397 RMS 0.000093519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143009 RMS 0.000042359 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= -5.65D-07 DEPred=-3.74D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.83D-02 DXMaxT set to 1.08D-01 ITU= 0 0 0 1 1 -1 -1 1 0 Eigenvalues --- 0.00103 0.01133 0.01782 0.02047 0.02120 Eigenvalues --- 0.02131 0.02203 0.02235 0.02250 0.02291 Eigenvalues --- 0.02359 0.07559 0.07594 0.10034 0.11832 Eigenvalues --- 0.11934 0.13369 0.16008 0.16187 0.16452 Eigenvalues --- 0.22261 0.22656 0.23337 0.24066 0.24790 Eigenvalues --- 0.25605 0.27387 0.32621 0.34296 0.34770 Eigenvalues --- 0.35534 0.35784 0.35817 0.36249 0.37929 Eigenvalues --- 0.40212 0.41937 0.42174 0.45464 0.46968 Eigenvalues --- 0.49126 0.49795 0.51468 0.72165 0.99241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.21894835D-07. 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: 2.29574 -1.29574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00303293 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70629 -0.00013 0.00037 -0.00030 0.00008 2.70637 R2 2.71612 0.00003 -0.00038 0.00011 -0.00028 2.71584 R3 2.06795 0.00002 0.00017 0.00002 0.00020 2.06814 R4 2.05905 0.00000 -0.00025 0.00003 -0.00023 2.05882 R5 2.59531 0.00003 0.00001 0.00008 0.00008 2.59539 R6 2.62499 0.00010 -0.00017 0.00018 0.00001 2.62500 R7 2.59183 -0.00012 0.00022 -0.00018 0.00004 2.59187 R8 2.60968 -0.00010 0.00017 -0.00014 0.00003 2.60971 R9 2.57946 -0.00006 0.00036 -0.00011 0.00024 2.57971 R10 2.63459 0.00008 -0.00017 0.00014 -0.00003 2.63456 R11 2.04437 0.00000 -0.00000 0.00000 -0.00000 2.04437 R12 2.64177 -0.00013 0.00030 -0.00023 0.00007 2.64185 R13 2.04537 -0.00002 -0.00004 -0.00002 -0.00006 2.04531 R14 2.66355 0.00011 -0.00029 0.00022 -0.00007 2.66348 R15 2.78597 0.00000 0.00009 -0.00001 0.00009 2.78606 R16 2.04713 0.00002 0.00002 0.00003 0.00004 2.04717 R17 2.28891 -0.00001 -0.00001 -0.00001 -0.00001 2.28889 R18 2.09880 -0.00000 0.00002 -0.00000 0.00002 2.09882 A1 1.87608 0.00002 -0.00026 -0.00003 -0.00031 1.87576 A2 1.91319 0.00001 -0.00022 0.00010 -0.00011 1.91308 A3 1.91153 0.00001 -0.00018 0.00014 -0.00004 1.91149 A4 1.90492 -0.00002 0.00010 -0.00010 0.00001 1.90492 A5 1.90720 -0.00001 0.00022 -0.00002 0.00020 1.90741 A6 1.94943 -0.00001 0.00032 -0.00008 0.00024 1.94967 A7 1.84747 0.00003 -0.00086 0.00014 -0.00074 1.84673 A8 1.91371 -0.00005 0.00005 -0.00013 -0.00009 1.91362 A9 2.24452 0.00004 0.00007 0.00010 0.00017 2.24470 A10 2.12468 0.00001 -0.00014 0.00003 -0.00011 2.12458 A11 2.13335 -0.00003 0.00017 -0.00011 0.00006 2.13342 A12 1.91687 -0.00001 -0.00020 -0.00002 -0.00023 1.91664 A13 2.23278 0.00004 0.00002 0.00013 0.00015 2.23293 A14 2.03788 0.00004 -0.00008 0.00010 0.00002 2.03790 A15 2.11551 0.00003 -0.00019 0.00018 -0.00001 2.11550 A16 2.12979 -0.00007 0.00027 -0.00028 -0.00001 2.12978 A17 2.11801 -0.00001 -0.00005 -0.00002 -0.00007 2.11794 A18 2.10271 0.00002 0.00018 0.00001 0.00019 2.10290 A19 2.06246 -0.00000 -0.00013 0.00001 -0.00012 2.06234 A20 2.10993 -0.00000 0.00006 -0.00003 0.00004 2.10997 A21 2.09995 0.00014 -0.00038 0.00042 0.00004 2.09999 A22 2.07330 -0.00014 0.00032 -0.00039 -0.00007 2.07323 A23 2.04250 0.00001 0.00004 0.00002 0.00006 2.04255 A24 2.12420 -0.00001 -0.00005 -0.00003 -0.00008 2.12412 A25 2.11649 0.00000 0.00001 0.00001 0.00002 2.11651 A26 2.18584 -0.00002 -0.00002 -0.00002 -0.00004 2.18580 A27 1.99839 0.00000 0.00012 -0.00001 0.00010 1.99849 A28 2.09895 0.00001 -0.00009 0.00003 -0.00006 2.09889 A29 1.85008 0.00000 -0.00063 0.00005 -0.00060 1.84948 D1 -0.18584 -0.00002 -0.00868 -0.00001 -0.00869 -0.19453 D2 1.88259 -0.00001 -0.00883 -0.00009 -0.00892 1.87366 D3 -2.25610 -0.00002 -0.00870 -0.00004 -0.00873 -2.26482 D4 0.18333 0.00002 0.00863 -0.00002 0.00861 0.19193 D5 -1.89043 -0.00000 0.00899 -0.00007 0.00891 -1.88151 D6 2.25636 0.00003 0.00839 0.00011 0.00849 2.26486 D7 0.11967 0.00001 0.00550 0.00004 0.00554 0.12521 D8 -3.04685 0.00001 0.00439 0.00004 0.00442 -3.04243 D9 3.11749 0.00000 -0.00104 -0.00002 -0.00106 3.11643 D10 -0.00508 0.00000 -0.00015 -0.00004 -0.00019 -0.00528 D11 -0.00120 0.00000 -0.00002 -0.00002 -0.00004 -0.00124 D12 -3.12377 0.00000 0.00088 -0.00005 0.00083 -3.12294 D13 -3.11627 0.00000 0.00110 0.00002 0.00112 -3.11515 D14 0.02266 0.00000 0.00100 0.00001 0.00101 0.02367 D15 -0.00228 0.00000 -0.00013 0.00002 -0.00012 -0.00240 D16 3.13665 0.00000 -0.00023 0.00000 -0.00023 3.13642 D17 0.00364 -0.00000 0.00015 0.00001 0.00016 0.00380 D18 -3.13773 0.00000 0.00015 0.00002 0.00016 -3.13756 D19 3.12255 -0.00000 -0.00092 0.00004 -0.00088 3.12167 D20 -0.01882 -0.00000 -0.00092 0.00005 -0.00088 -0.01969 D21 -0.11146 -0.00000 -0.00530 0.00005 -0.00525 -0.11671 D22 3.05053 -0.00000 -0.00434 0.00003 -0.00431 3.04621 D23 -0.00264 0.00000 -0.00013 0.00001 -0.00012 -0.00276 D24 3.13741 -0.00000 -0.00020 -0.00001 -0.00021 3.13720 D25 3.13873 -0.00000 -0.00013 -0.00000 -0.00013 3.13860 D26 -0.00441 -0.00000 -0.00020 -0.00002 -0.00021 -0.00462 D27 -0.00077 -0.00000 -0.00002 -0.00001 -0.00003 -0.00080 D28 -3.14128 -0.00000 0.00001 -0.00001 0.00000 -3.14128 D29 -3.14085 0.00000 0.00005 0.00000 0.00005 -3.14080 D30 0.00183 0.00000 0.00008 0.00000 0.00009 0.00191 D31 0.00323 -0.00000 0.00015 0.00000 0.00015 0.00338 D32 -3.13572 0.00000 0.00025 0.00001 0.00026 -3.13546 D33 -3.13944 0.00000 0.00012 0.00000 0.00012 -3.13932 D34 0.00480 0.00000 0.00022 0.00001 0.00023 0.00503 D35 -0.00180 0.00000 0.00000 -0.00001 -0.00000 -0.00180 D36 3.13938 -0.00000 -0.00014 -0.00005 -0.00019 3.13919 D37 3.14086 0.00000 0.00004 -0.00001 0.00003 3.14089 D38 -0.00115 -0.00000 -0.00011 -0.00005 -0.00015 -0.00131 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011440 0.001800 NO RMS Displacement 0.003034 0.001200 NO Predicted change in Energy=-4.102115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002033 -0.002798 0.005457 2 8 0 -0.000351 0.016680 1.437471 3 6 0 1.321488 0.008318 1.810245 4 6 0 2.124696 0.148246 0.685593 5 6 0 3.502280 0.202132 0.766311 6 6 0 4.060827 0.104308 2.039933 7 6 0 3.259457 -0.037874 3.176599 8 6 0 1.854843 -0.086068 3.070324 9 1 0 1.227846 -0.190443 3.947566 10 6 0 3.874240 -0.138883 4.512807 11 8 0 5.063934 -0.111611 4.738559 12 1 0 3.148681 -0.246604 5.346774 13 1 0 5.134554 0.135470 2.172530 14 1 0 4.111773 0.315136 -0.120320 15 8 0 1.345072 0.242601 -0.431028 16 1 0 -0.319933 -0.988528 -0.348122 17 1 0 -0.651224 0.788146 -0.368616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432148 0.000000 3 C 2.238101 1.373422 0.000000 4 C 2.237940 2.257976 1.389088 0.000000 5 C 3.591811 3.571173 2.425534 1.380999 0.000000 6 C 4.545041 4.106556 2.750626 2.363212 1.394151 7 C 4.549142 3.695116 2.371661 2.743617 2.434349 8 C 3.584457 2.473562 1.371559 2.411362 2.847031 9 H 4.133768 2.802132 2.148585 3.399929 3.930337 10 C 5.946446 4.949176 3.720490 4.217927 3.780327 11 O 6.933839 6.046538 4.753452 5.013300 4.279714 12 H 6.206135 5.026765 3.988816 4.788639 4.615955 13 H 5.576724 5.188610 3.832347 3.357140 2.155508 14 H 4.127990 4.407420 3.406891 2.150772 1.081835 15 O 1.437161 2.313546 2.253609 1.365123 2.467551 16 H 1.094415 2.073866 2.889034 2.887392 4.155592 17 H 1.089482 2.068997 3.040914 3.037525 4.345465 6 7 8 9 10 6 C 0.000000 7 C 1.398005 0.000000 8 C 2.442194 1.409453 0.000000 9 H 3.428079 2.178327 1.083316 0.000000 10 C 2.491799 1.474318 2.482239 2.706577 0.000000 11 O 2.887114 2.387739 3.616895 3.917583 1.211231 12 H 3.448238 2.183002 2.623359 2.377087 1.110649 13 H 1.082332 2.134055 3.407582 4.303410 2.672181 14 H 2.171115 3.423556 3.928729 5.012020 4.661375 15 O 3.674248 4.093716 3.553500 4.401518 5.566303 16 H 5.107657 5.112674 4.150887 4.635245 6.476235 17 H 5.335931 5.342685 4.344068 4.808115 6.720677 11 12 13 14 15 11 O 0.000000 12 H 2.014036 0.000000 13 H 2.578864 3.763707 0.000000 14 H 4.969651 5.579625 2.517047 0.000000 15 O 6.378090 6.072506 4.598931 2.785037 0.000000 16 H 7.458508 6.709216 6.112977 4.625089 2.072389 17 H 7.717243 6.940869 6.352845 4.792862 2.070438 16 17 16 H 0.000000 17 H 1.807414 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 3.043038 -0.355725 0.091087 2 8 0 2.010836 -1.337111 -0.058872 3 6 0 0.826203 -0.643351 -0.018491 4 6 0 1.084303 0.721543 -0.014882 5 6 0 0.073396 1.662373 -0.006974 6 6 0 -1.234182 1.178828 0.002023 7 6 0 -1.502281 -0.193227 -0.000349 8 6 0 -0.454057 -1.135366 -0.012936 9 1 0 -0.654893 -2.199875 -0.020520 10 6 0 -2.894009 -0.679662 0.008917 11 8 0 -3.880057 0.023653 0.020668 12 1 0 -2.995486 -1.785653 0.003683 13 1 0 -2.072651 1.863153 0.012607 14 1 0 0.293394 2.721602 -0.007991 15 8 0 2.431838 0.937769 -0.045808 16 1 0 3.487189 -0.439138 1.087839 17 1 0 3.787044 -0.487056 -0.693884 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4130959 0.6976972 0.5817912 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 572.6750627336 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= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000025 0.000035 0.000009 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) = -534.266863144 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000049286 -0.000006907 0.000250701 2 8 -0.000013515 0.000020999 -0.000215815 3 6 0.000032411 -0.000034886 0.000304543 4 6 0.000107599 0.000023499 -0.000224345 5 6 -0.000222235 -0.000006021 -0.000070715 6 6 -0.000067155 -0.000015560 0.000156801 7 6 0.000334057 0.000025653 -0.000149233 8 6 -0.000167651 -0.000004215 -0.000078436 9 1 -0.000001855 -0.000001082 0.000005488 10 6 -0.000086353 0.000002738 0.000056113 11 8 0.000001945 -0.000002925 -0.000016951 12 1 -0.000004760 -0.000001938 -0.000020101 13 1 0.000006001 0.000000632 -0.000006814 14 1 0.000042384 0.000001402 0.000022924 15 8 0.000088134 0.000013081 0.000032554 16 1 0.000003480 -0.000009953 -0.000024444 17 1 -0.000003201 -0.000004517 -0.000022269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334057 RMS 0.000103525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157557 RMS 0.000045631 Search for a local minimum. Step number 10 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 10 DE= -5.78D-07 DEPred=-4.10D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.37D-02 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 1 1 -1 -1 1 0 Eigenvalues --- 0.00087 0.01133 0.01782 0.02047 0.02120 Eigenvalues --- 0.02131 0.02203 0.02235 0.02250 0.02291 Eigenvalues --- 0.02359 0.07559 0.07612 0.10030 0.11858 Eigenvalues --- 0.11934 0.13403 0.15939 0.16045 0.16632 Eigenvalues --- 0.21977 0.22705 0.23164 0.23986 0.24820 Eigenvalues --- 0.25055 0.27616 0.32600 0.34293 0.34771 Eigenvalues --- 0.35386 0.35733 0.35791 0.36019 0.37962 Eigenvalues --- 0.40472 0.41764 0.42160 0.45122 0.46236 Eigenvalues --- 0.49112 0.49851 0.51197 0.59992 0.99239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.68284091D-07. DIIS inversion failure, remove point 9. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.65414 -0.65414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00200418 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70637 -0.00016 0.00005 -0.00033 -0.00028 2.70609 R2 2.71584 0.00006 -0.00018 0.00011 -0.00007 2.71577 R3 2.06814 0.00002 0.00013 0.00003 0.00015 2.06830 R4 2.05882 0.00001 -0.00015 0.00002 -0.00013 2.05869 R5 2.59539 0.00003 0.00005 0.00006 0.00011 2.59551 R6 2.62500 0.00013 0.00000 0.00024 0.00024 2.62524 R7 2.59187 -0.00012 0.00003 -0.00020 -0.00017 2.59170 R8 2.60971 -0.00012 0.00002 -0.00017 -0.00015 2.60956 R9 2.57971 -0.00009 0.00016 -0.00014 0.00002 2.57973 R10 2.63456 0.00008 -0.00002 0.00017 0.00015 2.63472 R11 2.04437 0.00001 -0.00000 0.00000 0.00000 2.04437 R12 2.64185 -0.00014 0.00005 -0.00024 -0.00019 2.64166 R13 2.04531 0.00001 -0.00004 -0.00001 -0.00004 2.04527 R14 2.66348 0.00012 -0.00004 0.00023 0.00019 2.66367 R15 2.78606 -0.00002 0.00006 -0.00001 0.00005 2.78611 R16 2.04717 0.00001 0.00003 0.00001 0.00004 2.04721 R17 2.28889 -0.00000 -0.00001 0.00000 -0.00001 2.28889 R18 2.09882 -0.00001 0.00001 -0.00001 0.00000 2.09882 A1 1.87576 0.00003 -0.00020 0.00006 -0.00016 1.87560 A2 1.91308 0.00001 -0.00007 0.00014 0.00007 1.91314 A3 1.91149 0.00001 -0.00003 0.00010 0.00008 1.91157 A4 1.90492 -0.00002 0.00001 -0.00012 -0.00011 1.90482 A5 1.90741 -0.00002 0.00013 -0.00010 0.00004 1.90744 A6 1.94967 -0.00001 0.00015 -0.00008 0.00007 1.94974 A7 1.84673 0.00003 -0.00048 0.00009 -0.00040 1.84632 A8 1.91362 -0.00006 -0.00006 -0.00014 -0.00021 1.91341 A9 2.24470 0.00004 0.00011 0.00007 0.00019 2.24489 A10 2.12458 0.00002 -0.00007 0.00007 0.00000 2.12458 A11 2.13342 -0.00004 0.00004 -0.00012 -0.00008 2.13334 A12 1.91664 0.00001 -0.00015 0.00002 -0.00013 1.91650 A13 2.23293 0.00003 0.00010 0.00010 0.00020 2.23313 A14 2.03790 0.00003 0.00001 0.00007 0.00009 2.03799 A15 2.11550 0.00004 -0.00001 0.00019 0.00019 2.11569 A16 2.12978 -0.00006 -0.00001 -0.00026 -0.00027 2.12951 A17 2.11794 0.00000 -0.00005 0.00001 -0.00004 2.11791 A18 2.10290 -0.00001 0.00013 -0.00007 0.00005 2.10295 A19 2.06234 0.00001 -0.00008 0.00007 -0.00001 2.06232 A20 2.10997 -0.00000 0.00002 -0.00002 -0.00000 2.10997 A21 2.09999 0.00013 0.00002 0.00032 0.00034 2.10033 A22 2.07323 -0.00013 -0.00005 -0.00029 -0.00034 2.07289 A23 2.04255 -0.00001 0.00004 -0.00001 0.00003 2.04258 A24 2.12412 0.00001 -0.00005 0.00007 0.00002 2.12414 A25 2.11651 0.00000 0.00001 -0.00006 -0.00004 2.11646 A26 2.18580 -0.00001 -0.00003 -0.00001 -0.00004 2.18576 A27 1.99849 -0.00001 0.00007 -0.00002 0.00005 1.99854 A28 2.09889 0.00002 -0.00004 0.00003 -0.00001 2.09889 A29 1.84948 -0.00001 -0.00039 -0.00003 -0.00044 1.84903 D1 -0.19453 -0.00001 -0.00568 -0.00003 -0.00571 -0.20024 D2 1.87366 -0.00001 -0.00584 -0.00006 -0.00589 1.86777 D3 -2.26482 -0.00001 -0.00571 0.00000 -0.00571 -2.27053 D4 0.19193 0.00001 0.00563 -0.00001 0.00562 0.19756 D5 -1.88151 -0.00002 0.00583 -0.00014 0.00569 -1.87582 D6 2.26486 0.00002 0.00555 0.00009 0.00564 2.27050 D7 0.12521 0.00001 0.00362 0.00005 0.00367 0.12888 D8 -3.04243 0.00001 0.00289 0.00005 0.00294 -3.03948 D9 3.11643 0.00000 -0.00069 -0.00002 -0.00071 3.11572 D10 -0.00528 0.00000 -0.00013 -0.00004 -0.00017 -0.00545 D11 -0.00124 0.00000 -0.00003 -0.00002 -0.00005 -0.00129 D12 -3.12294 0.00000 0.00054 -0.00005 0.00049 -3.12245 D13 -3.11515 -0.00000 0.00073 0.00001 0.00074 -3.11441 D14 0.02367 -0.00000 0.00066 0.00000 0.00066 0.02433 D15 -0.00240 0.00000 -0.00008 0.00002 -0.00006 -0.00246 D16 3.13642 0.00000 -0.00015 0.00001 -0.00014 3.13628 D17 0.00380 -0.00000 0.00010 0.00001 0.00012 0.00392 D18 -3.13756 0.00000 0.00011 0.00002 0.00013 -3.13744 D19 3.12167 -0.00000 -0.00058 0.00004 -0.00053 3.12114 D20 -0.01969 0.00000 -0.00057 0.00005 -0.00052 -0.02022 D21 -0.11671 0.00000 -0.00343 0.00005 -0.00338 -0.12009 D22 3.04621 0.00000 -0.00282 0.00002 -0.00280 3.04341 D23 -0.00276 0.00000 -0.00008 0.00000 -0.00008 -0.00284 D24 3.13720 0.00000 -0.00014 -0.00001 -0.00014 3.13706 D25 3.13860 -0.00000 -0.00008 -0.00000 -0.00009 3.13851 D26 -0.00462 -0.00000 -0.00014 -0.00001 -0.00015 -0.00478 D27 -0.00080 -0.00000 -0.00002 -0.00001 -0.00003 -0.00083 D28 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D29 -3.14080 0.00000 0.00004 0.00000 0.00004 -3.14076 D30 0.00191 0.00000 0.00006 -0.00000 0.00005 0.00197 D31 0.00338 -0.00000 0.00010 -0.00000 0.00010 0.00347 D32 -3.13546 -0.00000 0.00017 0.00001 0.00018 -3.13528 D33 -3.13932 -0.00000 0.00008 0.00000 0.00008 -3.13924 D34 0.00503 -0.00000 0.00015 0.00001 0.00016 0.00519 D35 -0.00180 -0.00000 -0.00000 -0.00005 -0.00005 -0.00185 D36 3.13919 0.00000 -0.00012 -0.00001 -0.00013 3.13906 D37 3.14089 -0.00000 0.00002 -0.00005 -0.00003 3.14086 D38 -0.00131 0.00000 -0.00010 -0.00001 -0.00011 -0.00142 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007483 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-2.839619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001761 -0.003305 0.005797 2 8 0 -0.000544 0.020248 1.437602 3 6 0 1.321349 0.009983 1.810357 4 6 0 2.124547 0.149705 0.685514 5 6 0 3.502092 0.202661 0.766133 6 6 0 4.060823 0.103983 2.039697 7 6 0 3.259565 -0.038018 3.176341 8 6 0 1.854802 -0.085139 3.070239 9 1 0 1.227871 -0.189215 3.947588 10 6 0 3.874016 -0.139995 4.512657 11 8 0 5.063692 -0.113754 4.738605 12 1 0 3.148244 -0.247351 5.346487 13 1 0 5.134569 0.134265 2.172162 14 1 0 4.111750 0.315619 -0.120393 15 8 0 1.344637 0.245542 -0.430794 16 1 0 -0.315973 -0.991244 -0.345157 17 1 0 -0.653530 0.784242 -0.370753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431999 0.000000 3 C 2.237686 1.373482 0.000000 4 C 2.237546 2.257965 1.389216 0.000000 5 C 3.591312 3.571079 2.425525 1.380918 0.000000 6 C 4.544541 4.106608 2.750663 2.363274 1.394232 7 C 4.548605 3.695256 2.371687 2.743670 2.434307 8 C 3.583898 2.473645 1.371467 2.411395 2.846980 9 H 4.133313 2.802304 2.148528 3.400003 3.930307 10 C 5.945765 4.949127 3.720353 4.218008 3.780501 11 O 6.933288 6.046574 4.753427 5.013535 4.280099 12 H 6.205245 5.026515 3.988481 4.788557 4.615990 13 H 5.576195 5.188637 3.832361 3.357170 2.155592 14 H 4.127785 4.407443 3.406985 2.150811 1.081836 15 O 1.437124 2.313261 2.253618 1.365133 2.467607 16 H 1.094496 2.073847 2.886091 2.884473 4.151867 17 H 1.089414 2.068871 3.042510 3.039087 4.347407 6 7 8 9 10 6 C 0.000000 7 C 1.397905 0.000000 8 C 2.442194 1.409552 0.000000 9 H 3.428066 2.178409 1.083336 0.000000 10 C 2.491978 1.474344 2.482097 2.706254 0.000000 11 O 2.887432 2.387735 3.616799 3.917260 1.211226 12 H 3.448348 2.183059 2.623092 2.376580 1.110650 13 H 1.082309 2.133939 3.407572 4.303378 2.672475 14 H 2.171029 3.423410 3.928683 5.011994 4.661464 15 O 3.674375 4.093749 3.553428 4.401464 5.566337 16 H 5.103273 5.108235 4.147074 4.631886 6.471398 17 H 5.338365 5.345120 4.346030 4.809923 6.723138 11 12 13 14 15 11 O 0.000000 12 H 2.014028 0.000000 13 H 2.579373 3.763968 0.000000 14 H 4.969951 5.579611 2.516914 0.000000 15 O 6.378334 6.072308 4.599059 2.785349 0.000000 16 H 7.453551 6.704401 6.108361 4.622028 2.072342 17 H 7.720011 6.942947 6.355390 4.794808 2.070381 16 17 16 H 0.000000 17 H 1.807470 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 3.042438 -0.355919 0.093783 2 8 0 2.010871 -1.337071 -0.060598 3 6 0 0.826165 -0.643385 -0.019063 4 6 0 1.084465 0.721601 -0.015340 5 6 0 0.073667 1.662428 -0.007196 6 6 0 -1.234051 1.179034 0.002066 7 6 0 -1.502270 -0.192896 -0.000374 8 6 0 -0.454070 -1.135205 -0.013337 9 1 0 -0.655065 -2.199704 -0.021141 10 6 0 -2.893904 -0.679674 0.009186 11 8 0 -3.880085 0.023440 0.021301 12 1 0 -2.995172 -1.785684 0.003734 13 1 0 -2.072439 1.863417 0.012978 14 1 0 0.293522 2.721688 -0.008243 15 8 0 2.432046 0.937485 -0.047116 16 1 0 3.481547 -0.438546 1.092921 17 1 0 3.790311 -0.487913 -0.687296 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4128566 0.6977283 0.5818248 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 572.6839492186 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= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000014 0.000023 0.000017 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) = -534.266863549 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000069148 -0.000006975 0.000200639 2 8 -0.000009963 0.000005638 -0.000168896 3 6 0.000045819 -0.000018210 0.000203153 4 6 0.000053515 0.000020673 -0.000158982 5 6 -0.000128500 -0.000002745 -0.000046029 6 6 -0.000081138 -0.000013389 0.000113005 7 6 0.000201477 0.000010600 -0.000077466 8 6 -0.000123189 -0.000005233 -0.000026966 9 1 0.000007814 0.000000285 -0.000005051 10 6 -0.000046989 0.000014201 0.000031218 11 8 0.000005281 -0.000005409 -0.000014315 12 1 -0.000006864 -0.000003987 -0.000028514 13 1 0.000024118 0.000002668 -0.000014762 14 1 0.000025780 0.000001481 0.000011552 15 8 0.000100600 0.000004348 0.000017091 16 1 0.000002627 -0.000003557 -0.000019263 17 1 -0.000001239 -0.000000389 -0.000016415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203153 RMS 0.000071965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123099 RMS 0.000031528 Search for a local minimum. Step number 11 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 10 11 DE= -4.04D-07 DEPred=-2.84D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.55D-02 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 0 1 1 -1 -1 1 0 Eigenvalues --- 0.00100 0.01133 0.01782 0.02047 0.02120 Eigenvalues --- 0.02131 0.02203 0.02235 0.02250 0.02290 Eigenvalues --- 0.02359 0.07567 0.07626 0.09993 0.11589 Eigenvalues --- 0.11922 0.13404 0.15322 0.16050 0.16790 Eigenvalues --- 0.20507 0.22743 0.22955 0.23904 0.24532 Eigenvalues --- 0.24863 0.27727 0.31678 0.32897 0.34302 Eigenvalues --- 0.34774 0.35621 0.35794 0.35943 0.37777 Eigenvalues --- 0.38599 0.40960 0.42134 0.42635 0.45758 Eigenvalues --- 0.48267 0.49248 0.50642 0.51998 0.99261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.36759540D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31789 -0.31789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067031 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70609 -0.00012 -0.00009 -0.00037 -0.00046 2.70563 R2 2.71577 0.00007 -0.00002 0.00017 0.00015 2.71592 R3 2.06830 0.00001 0.00005 0.00002 0.00007 2.06837 R4 2.05869 0.00001 -0.00004 0.00002 -0.00002 2.05867 R5 2.59551 0.00003 0.00004 0.00008 0.00012 2.59562 R6 2.62524 0.00009 0.00008 0.00024 0.00032 2.62556 R7 2.59170 -0.00007 -0.00006 -0.00019 -0.00025 2.59145 R8 2.60956 -0.00008 -0.00005 -0.00018 -0.00023 2.60933 R9 2.57973 -0.00007 0.00001 -0.00016 -0.00015 2.57958 R10 2.63472 0.00004 0.00005 0.00016 0.00021 2.63492 R11 2.04437 0.00001 0.00000 0.00001 0.00001 2.04438 R12 2.64166 -0.00009 -0.00006 -0.00024 -0.00030 2.64136 R13 2.04527 0.00002 -0.00001 0.00003 0.00002 2.04528 R14 2.66367 0.00007 0.00006 0.00023 0.00029 2.66395 R15 2.78611 -0.00003 0.00002 -0.00005 -0.00003 2.78608 R16 2.04721 -0.00001 0.00001 -0.00001 0.00000 2.04721 R17 2.28889 0.00000 -0.00000 0.00000 0.00000 2.28889 R18 2.09882 -0.00002 0.00000 -0.00003 -0.00003 2.09880 A1 1.87560 0.00002 -0.00005 0.00002 -0.00003 1.87558 A2 1.91314 0.00001 0.00002 0.00015 0.00018 1.91332 A3 1.91157 0.00001 0.00002 0.00013 0.00016 1.91173 A4 1.90482 -0.00002 -0.00003 -0.00013 -0.00017 1.90465 A5 1.90744 -0.00001 0.00001 -0.00009 -0.00008 1.90737 A6 1.94974 -0.00001 0.00002 -0.00009 -0.00006 1.94968 A7 1.84632 0.00003 -0.00013 0.00014 0.00001 1.84633 A8 1.91341 -0.00005 -0.00007 -0.00017 -0.00024 1.91317 A9 2.24489 0.00002 0.00006 0.00007 0.00013 2.24501 A10 2.12458 0.00003 0.00000 0.00011 0.00011 2.12468 A11 2.13334 -0.00003 -0.00002 -0.00013 -0.00015 2.13319 A12 1.91650 0.00001 -0.00004 0.00004 -0.00001 1.91650 A13 2.23313 0.00002 0.00006 0.00009 0.00015 2.23328 A14 2.03799 0.00001 0.00003 0.00005 0.00008 2.03806 A15 2.11569 0.00002 0.00006 0.00019 0.00025 2.11594 A16 2.12951 -0.00003 -0.00009 -0.00024 -0.00033 2.12918 A17 2.11791 0.00002 -0.00001 0.00004 0.00003 2.11794 A18 2.10295 -0.00003 0.00002 -0.00014 -0.00013 2.10282 A19 2.06232 0.00001 -0.00000 0.00010 0.00010 2.06242 A20 2.10997 -0.00000 -0.00000 -0.00002 -0.00002 2.10995 A21 2.10033 0.00007 0.00011 0.00028 0.00039 2.10071 A22 2.07289 -0.00007 -0.00011 -0.00025 -0.00036 2.07253 A23 2.04258 -0.00002 0.00001 -0.00005 -0.00004 2.04254 A24 2.12414 0.00001 0.00001 0.00010 0.00010 2.12424 A25 2.11646 0.00001 -0.00001 -0.00005 -0.00006 2.11640 A26 2.18576 -0.00000 -0.00001 -0.00000 -0.00002 2.18574 A27 1.99854 -0.00002 0.00002 -0.00008 -0.00007 1.99847 A28 2.09889 0.00003 -0.00000 0.00009 0.00008 2.09897 A29 1.84903 -0.00001 -0.00014 -0.00002 -0.00017 1.84887 D1 -0.20024 -0.00000 -0.00182 -0.00000 -0.00182 -0.20206 D2 1.86777 -0.00001 -0.00187 -0.00006 -0.00194 1.86583 D3 -2.27053 -0.00000 -0.00181 0.00002 -0.00180 -2.27233 D4 0.19756 0.00000 0.00179 -0.00005 0.00174 0.19930 D5 -1.87582 -0.00001 0.00181 -0.00017 0.00164 -1.87418 D6 2.27050 0.00001 0.00179 0.00008 0.00187 2.27237 D7 0.12888 0.00000 0.00117 0.00004 0.00121 0.13008 D8 -3.03948 0.00000 0.00094 0.00005 0.00098 -3.03850 D9 3.11572 0.00000 -0.00023 -0.00002 -0.00024 3.11547 D10 -0.00545 0.00000 -0.00005 -0.00006 -0.00011 -0.00556 D11 -0.00129 0.00000 -0.00002 -0.00002 -0.00004 -0.00132 D12 -3.12245 0.00000 0.00016 -0.00006 0.00009 -3.12236 D13 -3.11441 -0.00000 0.00024 0.00002 0.00025 -3.11415 D14 0.02433 -0.00000 0.00021 0.00001 0.00022 0.02455 D15 -0.00246 0.00000 -0.00002 0.00002 0.00000 -0.00246 D16 3.13628 0.00000 -0.00005 0.00001 -0.00003 3.13624 D17 0.00392 -0.00000 0.00004 0.00001 0.00004 0.00396 D18 -3.13744 0.00000 0.00004 0.00002 0.00006 -3.13738 D19 3.12114 -0.00000 -0.00017 0.00005 -0.00012 3.12102 D20 -0.02022 0.00000 -0.00017 0.00006 -0.00010 -0.02032 D21 -0.12009 0.00001 -0.00108 0.00008 -0.00100 -0.12109 D22 3.04341 0.00001 -0.00089 0.00004 -0.00085 3.04256 D23 -0.00284 0.00000 -0.00002 0.00001 -0.00001 -0.00285 D24 3.13706 0.00000 -0.00005 -0.00000 -0.00005 3.13701 D25 3.13851 -0.00000 -0.00003 -0.00000 -0.00003 3.13849 D26 -0.00478 -0.00000 -0.00005 -0.00001 -0.00006 -0.00484 D27 -0.00083 0.00000 -0.00001 -0.00001 -0.00002 -0.00085 D28 -3.14129 0.00000 -0.00000 -0.00002 -0.00002 -3.14130 D29 -3.14076 0.00000 0.00001 -0.00000 0.00001 -3.14075 D30 0.00197 -0.00000 0.00002 -0.00000 0.00001 0.00198 D31 0.00347 -0.00000 0.00003 -0.00000 0.00003 0.00350 D32 -3.13528 -0.00000 0.00006 0.00001 0.00006 -3.13522 D33 -3.13924 -0.00000 0.00003 0.00000 0.00003 -3.13921 D34 0.00519 -0.00000 0.00005 0.00001 0.00006 0.00525 D35 -0.00185 -0.00001 -0.00002 -0.00008 -0.00009 -0.00194 D36 3.13906 0.00001 -0.00004 0.00002 -0.00002 3.13904 D37 3.14086 -0.00001 -0.00001 -0.00008 -0.00009 3.14077 D38 -0.00142 0.00001 -0.00004 0.00002 -0.00001 -0.00143 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002419 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-1.683815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001724 -0.003487 0.006094 2 8 0 -0.000539 0.021418 1.437634 3 6 0 1.321388 0.010525 1.810475 4 6 0 2.124531 0.150186 0.685377 5 6 0 3.501968 0.202849 0.765981 6 6 0 4.060836 0.103909 2.039585 7 6 0 3.259775 -0.038034 3.176179 8 6 0 1.854840 -0.084831 3.070196 9 1 0 1.228022 -0.188814 3.947638 10 6 0 3.873842 -0.140348 4.512628 11 8 0 5.063472 -0.114534 4.738864 12 1 0 3.147774 -0.247609 5.346194 13 1 0 5.134626 0.133937 2.171819 14 1 0 4.111866 0.315798 -0.120385 15 8 0 1.344496 0.246409 -0.430714 16 1 0 -0.314746 -0.992108 -0.344121 17 1 0 -0.654277 0.782962 -0.371362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431757 0.000000 3 C 2.237546 1.373543 0.000000 4 C 2.237410 2.257963 1.389384 0.000000 5 C 3.591081 3.570937 2.425466 1.380798 0.000000 6 C 4.544338 4.106570 2.750597 2.363323 1.394341 7 C 4.548407 3.695365 2.371676 2.743775 2.434283 8 C 3.583597 2.473657 1.371336 2.411499 2.846963 9 H 4.133085 2.802442 2.148469 3.400146 3.930289 10 C 5.945384 4.948998 3.720136 4.218098 3.780666 11 O 6.933084 6.046554 4.753345 5.013801 4.280517 12 H 6.204483 5.026042 3.987935 4.788369 4.615920 13 H 5.575961 5.188603 3.832307 3.357148 2.155620 14 H 4.127900 4.407489 3.407077 2.150855 1.081840 15 O 1.437205 2.313107 2.253686 1.365054 2.467522 16 H 1.094535 2.073792 2.885220 2.883536 4.150610 17 H 1.089403 2.068765 3.043078 3.039552 4.347925 6 7 8 9 10 6 C 0.000000 7 C 1.397746 0.000000 8 C 2.442171 1.409703 0.000000 9 H 3.428001 2.178510 1.083336 0.000000 10 C 2.492102 1.474328 2.481947 2.705906 0.000000 11 O 2.887751 2.387710 3.616718 3.916916 1.211226 12 H 3.448320 2.182987 2.622659 2.375893 1.110635 13 H 1.082318 2.133864 3.407628 4.303400 2.672863 14 H 2.170938 3.423243 3.928674 5.011986 4.661495 15 O 3.674395 4.093760 3.553384 4.401471 5.566309 16 H 5.101865 5.106855 4.145820 4.630832 6.469759 17 H 5.339107 5.345922 4.346614 4.810525 6.723817 11 12 13 14 15 11 O 0.000000 12 H 2.014064 0.000000 13 H 2.580023 3.764281 0.000000 14 H 4.970216 5.579461 2.516607 0.000000 15 O 6.378526 6.071946 4.599012 2.785579 0.000000 16 H 7.451987 6.702463 6.106848 4.621209 2.072320 17 H 7.720917 6.943206 6.356131 4.795555 2.070388 16 17 16 H 0.000000 17 H 1.807456 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 3.042149 -0.356216 0.094647 2 8 0 2.010825 -1.337042 -0.061172 3 6 0 0.826034 -0.643401 -0.019261 4 6 0 1.084610 0.721704 -0.015494 5 6 0 0.073925 1.662477 -0.007291 6 6 0 -1.233946 1.179182 0.002044 7 6 0 -1.502319 -0.192555 -0.000403 8 6 0 -0.454113 -1.135082 -0.013474 9 1 0 -0.655292 -2.199545 -0.021343 10 6 0 -2.893816 -0.679676 0.009255 11 8 0 -3.880159 0.023207 0.021558 12 1 0 -2.994731 -1.785703 0.003767 13 1 0 -2.072180 1.863766 0.013050 14 1 0 0.293544 2.721790 -0.008356 15 8 0 2.432147 0.937329 -0.047465 16 1 0 3.479707 -0.438522 1.094534 17 1 0 3.791309 -0.488338 -0.685163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4127207 0.6977441 0.5818380 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 572.6895191995 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= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000008 0.000015 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) = -534.266863760 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000056335 -0.000009184 0.000091557 2 8 -0.000009840 0.000000552 -0.000069979 3 6 0.000038071 -0.000002279 0.000043589 4 6 -0.000016442 0.000006836 -0.000048265 5 6 -0.000007463 0.000000338 -0.000005382 6 6 -0.000047430 -0.000004606 0.000025032 7 6 0.000033300 -0.000001204 -0.000000477 8 6 -0.000034375 -0.000003533 0.000016999 9 1 0.000006512 0.000000570 -0.000009163 10 6 -0.000000974 0.000009612 0.000001430 11 8 0.000002847 -0.000002809 -0.000004056 12 1 -0.000004187 -0.000002017 -0.000017118 13 1 0.000019787 0.000002329 -0.000010490 14 1 0.000003575 0.000000936 -0.000000377 15 8 0.000069803 0.000003121 0.000000407 16 1 0.000002032 0.000000571 -0.000008373 17 1 0.000001119 0.000000767 -0.000005336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091557 RMS 0.000025929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053808 RMS 0.000011740 Search for a local minimum. Step number 12 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 10 11 12 DE= -2.11D-07 DEPred=-1.68D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.04D-03 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 0 0 1 1 -1 -1 1 0 Eigenvalues --- 0.00097 0.01133 0.01782 0.02046 0.02117 Eigenvalues --- 0.02131 0.02203 0.02235 0.02250 0.02289 Eigenvalues --- 0.02359 0.07567 0.07619 0.09912 0.10821 Eigenvalues --- 0.11919 0.13373 0.14891 0.16075 0.16619 Eigenvalues --- 0.19673 0.22591 0.23097 0.23694 0.24258 Eigenvalues --- 0.24866 0.27506 0.29580 0.32712 0.34298 Eigenvalues --- 0.34774 0.35614 0.35795 0.35960 0.36957 Eigenvalues --- 0.38141 0.41576 0.42157 0.42782 0.45723 Eigenvalues --- 0.47552 0.49230 0.51251 0.51995 0.99281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.78973136D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62295 0.37705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027068 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70563 -0.00005 0.00017 -0.00039 -0.00022 2.70541 R2 2.71592 0.00005 -0.00006 0.00023 0.00018 2.71610 R3 2.06837 0.00000 -0.00003 0.00002 -0.00001 2.06836 R4 2.05867 0.00000 0.00001 0.00002 0.00003 2.05870 R5 2.59562 0.00002 -0.00004 0.00010 0.00005 2.59567 R6 2.62556 0.00002 -0.00012 0.00021 0.00009 2.62565 R7 2.59145 -0.00001 0.00009 -0.00016 -0.00007 2.59138 R8 2.60933 -0.00002 0.00009 -0.00015 -0.00007 2.60926 R9 2.57958 -0.00003 0.00006 -0.00017 -0.00012 2.57946 R10 2.63492 -0.00000 -0.00008 0.00013 0.00005 2.63497 R11 2.04438 0.00000 -0.00000 0.00001 0.00001 2.04439 R12 2.64136 -0.00002 0.00011 -0.00022 -0.00010 2.64125 R13 2.04528 0.00002 -0.00001 0.00005 0.00004 2.04533 R14 2.66395 0.00001 -0.00011 0.00021 0.00010 2.66405 R15 2.78608 -0.00002 0.00001 -0.00006 -0.00005 2.78603 R16 2.04721 -0.00001 -0.00000 -0.00003 -0.00003 2.04718 R17 2.28889 0.00000 -0.00000 0.00000 0.00000 2.28889 R18 2.09880 -0.00001 0.00001 -0.00004 -0.00003 2.09877 A1 1.87558 0.00000 0.00001 0.00002 0.00003 1.87561 A2 1.91332 0.00001 -0.00007 0.00018 0.00011 1.91344 A3 1.91173 0.00001 -0.00006 0.00014 0.00008 1.91180 A4 1.90465 -0.00001 0.00006 -0.00015 -0.00008 1.90457 A5 1.90737 -0.00001 0.00003 -0.00011 -0.00008 1.90729 A6 1.94968 -0.00000 0.00002 -0.00008 -0.00006 1.94962 A7 1.84633 0.00001 -0.00000 0.00015 0.00015 1.84648 A8 1.91317 -0.00002 0.00009 -0.00017 -0.00008 1.91309 A9 2.24501 0.00000 -0.00005 0.00005 -0.00000 2.24501 A10 2.12468 0.00002 -0.00004 0.00013 0.00009 2.12477 A11 2.13319 -0.00001 0.00006 -0.00013 -0.00007 2.13312 A12 1.91650 0.00001 0.00000 0.00006 0.00006 1.91656 A13 2.23328 -0.00000 -0.00006 0.00008 0.00002 2.23330 A14 2.03806 -0.00000 -0.00003 0.00003 0.00000 2.03807 A15 2.11594 0.00000 -0.00009 0.00017 0.00008 2.11602 A16 2.12918 -0.00000 0.00012 -0.00021 -0.00008 2.12910 A17 2.11794 0.00001 -0.00001 0.00007 0.00006 2.11799 A18 2.10282 -0.00002 0.00005 -0.00018 -0.00013 2.10270 A19 2.06242 0.00001 -0.00004 0.00011 0.00007 2.06250 A20 2.10995 -0.00000 0.00001 -0.00003 -0.00002 2.10993 A21 2.10071 0.00001 -0.00015 0.00025 0.00010 2.10081 A22 2.07253 -0.00000 0.00014 -0.00022 -0.00008 2.07245 A23 2.04254 -0.00001 0.00002 -0.00007 -0.00005 2.04249 A24 2.12424 0.00001 -0.00004 0.00008 0.00005 2.12429 A25 2.11640 0.00001 0.00002 -0.00002 0.00000 2.11641 A26 2.18574 0.00001 0.00001 0.00002 0.00002 2.18577 A27 1.99847 -0.00002 0.00003 -0.00012 -0.00010 1.99837 A28 2.09897 0.00001 -0.00003 0.00010 0.00007 2.09904 A29 1.84887 -0.00001 0.00006 -0.00003 0.00003 1.84890 D1 -0.20206 0.00000 0.00068 0.00006 0.00075 -0.20131 D2 1.86583 -0.00000 0.00073 0.00000 0.00073 1.86656 D3 -2.27233 0.00000 0.00068 0.00010 0.00078 -2.27155 D4 0.19930 -0.00000 -0.00066 -0.00012 -0.00077 0.19853 D5 -1.87418 -0.00001 -0.00062 -0.00026 -0.00088 -1.87506 D6 2.27237 0.00000 -0.00071 -0.00000 -0.00071 2.27167 D7 0.13008 0.00000 -0.00046 0.00001 -0.00044 0.12964 D8 -3.03850 0.00000 -0.00037 0.00002 -0.00035 -3.03885 D9 3.11547 0.00000 0.00009 -0.00002 0.00007 3.11554 D10 -0.00556 0.00000 0.00004 -0.00007 -0.00003 -0.00559 D11 -0.00132 0.00000 0.00001 -0.00003 -0.00001 -0.00134 D12 -3.12236 0.00000 -0.00004 -0.00008 -0.00011 -3.12247 D13 -3.11415 -0.00000 -0.00010 0.00002 -0.00008 -3.11423 D14 0.02455 -0.00000 -0.00008 0.00001 -0.00007 0.02448 D15 -0.00246 -0.00000 -0.00000 0.00002 0.00002 -0.00244 D16 3.13624 0.00000 0.00001 0.00002 0.00003 3.13627 D17 0.00396 -0.00000 -0.00002 0.00001 -0.00001 0.00396 D18 -3.13738 0.00000 -0.00002 0.00002 -0.00000 -3.13738 D19 3.12102 -0.00000 0.00004 0.00007 0.00011 3.12113 D20 -0.02032 0.00000 0.00004 0.00007 0.00011 -0.02021 D21 -0.12109 0.00000 0.00038 0.00013 0.00051 -0.12058 D22 3.04256 0.00000 0.00032 0.00008 0.00040 3.04297 D23 -0.00285 0.00000 0.00001 0.00001 0.00001 -0.00284 D24 3.13701 0.00000 0.00002 0.00000 0.00002 3.13703 D25 3.13849 -0.00000 0.00001 0.00000 0.00001 3.13850 D26 -0.00484 -0.00000 0.00002 -0.00001 0.00002 -0.00482 D27 -0.00085 0.00000 0.00001 -0.00001 -0.00001 -0.00086 D28 -3.14130 0.00000 0.00001 -0.00002 -0.00001 -3.14131 D29 -3.14075 -0.00000 -0.00000 -0.00001 -0.00001 -3.14076 D30 0.00198 -0.00000 -0.00001 -0.00001 -0.00001 0.00197 D31 0.00350 -0.00000 -0.00001 -0.00000 -0.00001 0.00349 D32 -3.13522 -0.00000 -0.00002 0.00000 -0.00002 -3.13524 D33 -3.13921 -0.00000 -0.00001 -0.00000 -0.00001 -3.13922 D34 0.00525 -0.00000 -0.00002 0.00001 -0.00002 0.00524 D35 -0.00194 -0.00000 0.00004 -0.00007 -0.00004 -0.00198 D36 3.13904 0.00000 0.00001 0.00004 0.00004 3.13908 D37 3.14077 -0.00000 0.00003 -0.00008 -0.00004 3.14072 D38 -0.00143 0.00000 0.00001 0.00003 0.00004 -0.00139 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-2.894881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4318 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.4372 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3735 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3713 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3808 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3651 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0818 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4097 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4743 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2112 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1106 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.4626 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.6252 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5339 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.1284 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2841 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.7085 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.787 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.6167 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.6298 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.7354 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2228 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.8072 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.9578 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.7725 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.2345 -DE/DX = 0.0 ! ! A16 A(6,5,14) 121.993 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.3488 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.4829 -DE/DX = 0.0 ! ! A19 A(7,6,13) 118.1681 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.891 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.3619 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.747 -DE/DX = 0.0 ! ! A23 A(3,8,7) 117.0289 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.71 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.261 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.2339 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.504 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.2621 -DE/DX = 0.0 ! ! A29 A(1,15,4) 105.9324 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -11.5772 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 106.9044 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -130.1947 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 11.4191 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -107.3825 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 130.1974 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 7.4533 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -174.0933 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 178.5035 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) -0.3185 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.0759 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) -178.8979 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) -178.4279 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 1.4066 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.1409 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.6936 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.227 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -179.7585 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 178.8213 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) -1.1642 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) -6.9378 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 174.3261 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1634 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.7374 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.822 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.2772 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0488 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9835 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9519 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.1135 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.2006 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.6347 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.8637 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.301 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) -0.1113 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 179.8539 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 179.9526 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -0.0822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001724 -0.003487 0.006094 2 8 0 -0.000539 0.021418 1.437634 3 6 0 1.321388 0.010525 1.810475 4 6 0 2.124531 0.150186 0.685377 5 6 0 3.501968 0.202849 0.765981 6 6 0 4.060836 0.103909 2.039585 7 6 0 3.259775 -0.038034 3.176179 8 6 0 1.854840 -0.084831 3.070196 9 1 0 1.228022 -0.188814 3.947638 10 6 0 3.873842 -0.140348 4.512628 11 8 0 5.063472 -0.114534 4.738864 12 1 0 3.147774 -0.247609 5.346194 13 1 0 5.134626 0.133937 2.171819 14 1 0 4.111866 0.315798 -0.120385 15 8 0 1.344496 0.246409 -0.430714 16 1 0 -0.314746 -0.992108 -0.344121 17 1 0 -0.654277 0.782962 -0.371362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431757 0.000000 3 C 2.237546 1.373543 0.000000 4 C 2.237410 2.257963 1.389384 0.000000 5 C 3.591081 3.570937 2.425466 1.380798 0.000000 6 C 4.544338 4.106570 2.750597 2.363323 1.394341 7 C 4.548407 3.695365 2.371676 2.743775 2.434283 8 C 3.583597 2.473657 1.371336 2.411499 2.846963 9 H 4.133085 2.802442 2.148469 3.400146 3.930289 10 C 5.945384 4.948998 3.720136 4.218098 3.780666 11 O 6.933084 6.046554 4.753345 5.013801 4.280517 12 H 6.204483 5.026042 3.987935 4.788369 4.615920 13 H 5.575961 5.188603 3.832307 3.357148 2.155620 14 H 4.127900 4.407489 3.407077 2.150855 1.081840 15 O 1.437205 2.313107 2.253686 1.365054 2.467522 16 H 1.094535 2.073792 2.885220 2.883536 4.150610 17 H 1.089403 2.068765 3.043078 3.039552 4.347925 6 7 8 9 10 6 C 0.000000 7 C 1.397746 0.000000 8 C 2.442171 1.409703 0.000000 9 H 3.428001 2.178510 1.083336 0.000000 10 C 2.492102 1.474328 2.481947 2.705906 0.000000 11 O 2.887751 2.387710 3.616718 3.916916 1.211226 12 H 3.448320 2.182987 2.622659 2.375893 1.110635 13 H 1.082318 2.133864 3.407628 4.303400 2.672863 14 H 2.170938 3.423243 3.928674 5.011986 4.661495 15 O 3.674395 4.093760 3.553384 4.401471 5.566309 16 H 5.101865 5.106855 4.145820 4.630832 6.469759 17 H 5.339107 5.345922 4.346614 4.810525 6.723817 11 12 13 14 15 11 O 0.000000 12 H 2.014064 0.000000 13 H 2.580023 3.764281 0.000000 14 H 4.970216 5.579461 2.516607 0.000000 15 O 6.378526 6.071946 4.599012 2.785579 0.000000 16 H 7.451987 6.702463 6.106848 4.621209 2.072320 17 H 7.720917 6.943206 6.356131 4.795555 2.070388 16 17 16 H 0.000000 17 H 1.807456 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 3.042149 -0.356216 0.094647 2 8 0 2.010825 -1.337042 -0.061172 3 6 0 0.826034 -0.643401 -0.019261 4 6 0 1.084610 0.721704 -0.015494 5 6 0 0.073925 1.662477 -0.007291 6 6 0 -1.233946 1.179182 0.002044 7 6 0 -1.502319 -0.192555 -0.000403 8 6 0 -0.454113 -1.135082 -0.013474 9 1 0 -0.655292 -2.199545 -0.021343 10 6 0 -2.893816 -0.679676 0.009255 11 8 0 -3.880159 0.023207 0.021558 12 1 0 -2.994731 -1.785703 0.003767 13 1 0 -2.072180 1.863766 0.013050 14 1 0 0.293544 2.721790 -0.008356 15 8 0 2.432147 0.937329 -0.047465 16 1 0 3.479707 -0.438522 1.094534 17 1 0 3.791309 -0.488338 -0.685163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4127207 0.6977441 0.5818380 ********************************************************************** 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19406 -19.18967 -19.11973 -10.31141 -10.26104 Alpha occ. eigenvalues -- -10.26070 -10.25555 -10.20387 -10.20017 -10.19665 Alpha occ. eigenvalues -- -10.19583 -1.15353 -1.06236 -1.04953 -0.88901 Alpha occ. eigenvalues -- -0.79457 -0.78265 -0.70956 -0.66662 -0.65086 Alpha occ. eigenvalues -- -0.60246 -0.54844 -0.54547 -0.53272 -0.51683 Alpha occ. eigenvalues -- -0.47854 -0.46997 -0.44642 -0.43341 -0.42791 Alpha occ. eigenvalues -- -0.41082 -0.40866 -0.40029 -0.39273 -0.37701 Alpha occ. eigenvalues -- -0.33513 -0.27628 -0.26497 -0.23561 Alpha virt. eigenvalues -- -0.07179 -0.03210 -0.00219 0.01106 0.01410 Alpha virt. eigenvalues -- 0.02291 0.02596 0.02904 0.03400 0.04230 Alpha virt. eigenvalues -- 0.05782 0.06073 0.06961 0.07592 0.07822 Alpha virt. eigenvalues -- 0.09897 0.10189 0.10315 0.10939 0.11953 Alpha virt. eigenvalues -- 0.12108 0.13521 0.13872 0.13969 0.14595 Alpha virt. eigenvalues -- 0.15274 0.16051 0.16089 0.16315 0.17470 Alpha virt. eigenvalues -- 0.17934 0.18376 0.19158 0.19594 0.19939 Alpha virt. eigenvalues -- 0.20639 0.21048 0.21793 0.22830 0.23112 Alpha virt. eigenvalues -- 0.24220 0.24304 0.25796 0.26028 0.26829 Alpha virt. eigenvalues -- 0.27038 0.27968 0.28596 0.28824 0.29015 Alpha virt. eigenvalues -- 0.29927 0.30718 0.31263 0.31987 0.32297 Alpha virt. eigenvalues -- 0.33513 0.34784 0.34973 0.35912 0.39283 Alpha virt. eigenvalues -- 0.40424 0.41031 0.42552 0.43493 0.44579 Alpha virt. eigenvalues -- 0.45920 0.47889 0.48324 0.50448 0.50996 Alpha virt. eigenvalues -- 0.51503 0.51983 0.53692 0.54267 0.56101 Alpha virt. eigenvalues -- 0.56961 0.58774 0.59544 0.60748 0.61212 Alpha virt. eigenvalues -- 0.61795 0.62432 0.62833 0.65389 0.65735 Alpha virt. eigenvalues -- 0.66656 0.68091 0.68976 0.69281 0.69722 Alpha virt. eigenvalues -- 0.72435 0.73071 0.74191 0.75543 0.76468 Alpha virt. eigenvalues -- 0.78205 0.78336 0.79256 0.79843 0.81145 Alpha virt. eigenvalues -- 0.83253 0.83816 0.86024 0.87602 0.88270 Alpha virt. eigenvalues -- 0.90058 0.91566 0.92816 0.94591 0.95681 Alpha virt. eigenvalues -- 0.96468 0.99441 1.00028 1.03580 1.04914 Alpha virt. eigenvalues -- 1.05880 1.07271 1.09806 1.10431 1.12640 Alpha virt. eigenvalues -- 1.13374 1.13790 1.14409 1.15593 1.18061 Alpha virt. eigenvalues -- 1.18305 1.19125 1.19864 1.21500 1.23335 Alpha virt. eigenvalues -- 1.25151 1.27697 1.29993 1.31107 1.31924 Alpha virt. eigenvalues -- 1.33142 1.33371 1.36992 1.40456 1.41719 Alpha virt. eigenvalues -- 1.43854 1.46443 1.47252 1.49101 1.53984 Alpha virt. eigenvalues -- 1.55476 1.56308 1.57285 1.61780 1.63183 Alpha virt. eigenvalues -- 1.64005 1.69768 1.70341 1.71799 1.74271 Alpha virt. eigenvalues -- 1.74963 1.75439 1.79177 1.79771 1.83078 Alpha virt. eigenvalues -- 1.84132 1.87774 1.94217 1.95804 1.96223 Alpha virt. eigenvalues -- 1.99983 2.01447 2.07953 2.10121 2.13193 Alpha virt. eigenvalues -- 2.16933 2.18318 2.19006 2.22661 2.23674 Alpha virt. eigenvalues -- 2.33064 2.35841 2.40363 2.40757 2.46212 Alpha virt. eigenvalues -- 2.50488 2.51763 2.55162 2.58882 2.60426 Alpha virt. eigenvalues -- 2.61579 2.62693 2.65755 2.68123 2.70495 Alpha virt. eigenvalues -- 2.72549 2.72938 2.74735 2.84835 2.85423 Alpha virt. eigenvalues -- 2.87146 2.88609 2.89412 2.92684 2.92800 Alpha virt. eigenvalues -- 3.05456 3.07363 3.09290 3.10840 3.12370 Alpha virt. eigenvalues -- 3.13854 3.16838 3.22183 3.24155 3.25318 Alpha virt. eigenvalues -- 3.27869 3.28093 3.30114 3.32399 3.32671 Alpha virt. eigenvalues -- 3.33708 3.34808 3.36685 3.38941 3.39300 Alpha virt. eigenvalues -- 3.42026 3.42771 3.46263 3.46762 3.50029 Alpha virt. eigenvalues -- 3.53049 3.54731 3.56647 3.58967 3.59599 Alpha virt. eigenvalues -- 3.60584 3.61608 3.64366 3.65614 3.66495 Alpha virt. eigenvalues -- 3.67588 3.73963 3.76281 3.77472 3.78152 Alpha virt. eigenvalues -- 3.82088 3.86280 3.91490 3.92211 3.97537 Alpha virt. eigenvalues -- 3.98446 4.02070 4.05695 4.07615 4.11346 Alpha virt. eigenvalues -- 4.13439 4.15791 4.20397 4.42154 4.48344 Alpha virt. eigenvalues -- 4.65554 4.76097 4.86026 5.00241 5.03984 Alpha virt. eigenvalues -- 5.04458 5.23635 5.27235 5.39746 5.55532 Alpha virt. eigenvalues -- 5.68549 5.93375 6.05177 6.79397 6.86251 Alpha virt. eigenvalues -- 6.92875 6.95271 6.98332 7.01561 7.06391 Alpha virt. eigenvalues -- 7.08132 7.10422 7.22120 7.25025 7.29275 Alpha virt. eigenvalues -- 7.33416 7.42715 7.51430 23.69105 23.93184 Alpha virt. eigenvalues -- 23.98991 24.05333 24.08758 24.13592 24.16069 Alpha virt. eigenvalues -- 24.22451 49.98953 50.01608 50.04370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783445 0.290182 0.169325 0.023740 -0.067753 0.034628 2 O 0.290182 8.435467 0.568633 0.175599 0.144924 0.000928 3 C 0.169325 0.568633 14.357528 0.561998 -0.699199 -0.732944 4 C 0.023740 0.175599 0.561998 8.398996 -1.069270 0.556988 5 C -0.067753 0.144924 -0.699199 -1.069270 10.285476 -1.249098 6 C 0.034628 0.000928 -0.732944 0.556988 -1.249098 7.053298 7 C -0.023735 0.025166 0.406438 -1.160754 0.918446 0.055783 8 C -0.478188 -1.026749 -7.960474 -2.150625 -1.591786 0.320086 9 H 0.002935 -0.000753 0.021355 0.011021 -0.016774 0.011605 10 C -0.033917 -0.015231 -1.507503 -0.133303 0.057454 -0.055917 11 O 0.000631 -0.000010 0.097699 -0.012238 0.058054 -0.130480 12 H 0.000872 -0.000125 0.202456 0.017502 0.001736 -0.056282 13 H 0.000337 0.000214 -0.003522 0.026763 -0.091390 0.435720 14 H 0.000902 -0.000013 -0.007549 -0.123802 0.539953 -0.083752 15 O 0.268630 -0.019395 0.283196 0.335105 -0.806298 0.044528 16 H 0.393369 -0.060874 -0.015501 0.009166 0.026289 -0.005368 17 H 0.455158 -0.045911 0.015246 0.001571 -0.013380 0.003714 7 8 9 10 11 12 1 C -0.023735 -0.478188 0.002935 -0.033917 0.000631 0.000872 2 O 0.025166 -1.026749 -0.000753 -0.015231 -0.000010 -0.000125 3 C 0.406438 -7.960474 0.021355 -1.507503 0.097699 0.202456 4 C -1.160754 -2.150625 0.011021 -0.133303 -0.012238 0.017502 5 C 0.918446 -1.591786 -0.016774 0.057454 0.058054 0.001736 6 C 0.055783 0.320086 0.011605 -0.055917 -0.130480 -0.056282 7 C 6.717789 -0.528120 -0.069098 -0.899942 0.064330 -0.088754 8 C -0.528120 17.885595 0.388052 1.645890 -0.093676 -0.057900 9 H -0.069098 0.388052 0.549547 -0.013702 0.000348 0.009244 10 C -0.899942 1.645890 -0.013702 6.183712 0.331908 0.305864 11 O 0.064330 -0.093676 0.000348 0.331908 8.160659 -0.066600 12 H -0.088754 -0.057900 0.009244 0.305864 -0.066600 0.652947 13 H -0.026099 0.019148 -0.000319 -0.019484 0.006097 0.000320 14 H 0.046471 -0.030994 0.000104 0.002242 0.000109 0.000031 15 O -0.054272 0.078257 -0.000131 -0.005715 0.000022 -0.000044 16 H 0.004657 0.034088 0.000003 0.001255 0.000001 0.000001 17 H -0.004632 -0.028614 0.000002 -0.000968 0.000000 0.000000 13 14 15 16 17 1 C 0.000337 0.000902 0.268630 0.393369 0.455158 2 O 0.000214 -0.000013 -0.019395 -0.060874 -0.045911 3 C -0.003522 -0.007549 0.283196 -0.015501 0.015246 4 C 0.026763 -0.123802 0.335105 0.009166 0.001571 5 C -0.091390 0.539953 -0.806298 0.026289 -0.013380 6 C 0.435720 -0.083752 0.044528 -0.005368 0.003714 7 C -0.026099 0.046471 -0.054272 0.004657 -0.004632 8 C 0.019148 -0.030994 0.078257 0.034088 -0.028614 9 H -0.000319 0.000104 -0.000131 0.000003 0.000002 10 C -0.019484 0.002242 -0.005715 0.001255 -0.000968 11 O 0.006097 0.000109 0.000022 0.000001 0.000000 12 H 0.000320 0.000031 -0.000044 0.000001 0.000000 13 H 0.532309 -0.004731 -0.000425 -0.000000 -0.000001 14 H -0.004731 0.554412 -0.000095 0.000002 -0.000003 15 O -0.000425 -0.000095 8.444147 -0.062169 -0.044287 16 H -0.000000 0.000002 -0.062169 0.612260 -0.064504 17 H -0.000001 -0.000003 -0.044287 -0.064504 0.593718 Mulliken charges: 1 1 C 0.179436 2 O -0.472052 3 C 0.242819 4 C 0.531543 5 C -0.427384 6 C -0.203437 7 C 0.616326 8 C -0.423992 9 H 0.106561 10 C 0.157358 11 O -0.416853 12 H 0.078731 13 H 0.125062 14 H 0.106715 15 O -0.461052 16 H 0.127326 17 H 0.132892 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.439655 2 O -0.472052 3 C 0.242819 4 C 0.531543 5 C -0.320669 6 C -0.078375 7 C 0.616326 8 C -0.317431 10 C 0.236089 11 O -0.416853 15 O -0.461052 Electronic spatial extent (au): = 1807.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3163 Y= -0.6645 Z= 0.2213 Tot= 4.3727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7109 YY= -59.3987 ZZ= -63.6361 XY= 1.4540 XZ= 0.8374 YZ= -0.0944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7956 YY= 5.5165 ZZ= 1.2792 XY= 1.4540 XZ= 0.8374 YZ= -0.0944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.0515 YYY= 5.8571 ZZZ= 0.1421 XYY= -12.9158 XXY= -17.2609 XXZ= 0.7982 XZZ= 6.0804 YZZ= -2.0986 YYZ= 0.0247 XYZ= -0.1993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2016.4390 YYYY= -417.1022 ZZZZ= -74.0245 XXXY= -12.2569 XXXZ= 2.5054 YYYX= 8.9595 YYYZ= -0.0469 ZZZX= 0.4922 ZZZY= -0.1163 XXYY= -377.5039 XXZZ= -298.8510 YYZZ= -93.9365 XXYZ= 0.1317 YYXZ= 0.2279 ZZXY= -2.0196 N-N= 5.726895191995D+02 E-N=-2.394098027773D+03 KE= 5.322689607656D+02 B after Tr= -0.001990 -0.023954 -0.001933 Rot= 0.999999 0.000729 -0.000173 -0.001344 Ang= 0.18 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=1.431757 B2=1.37354349 B3=1.38938411 B4=1.38079822 B5=1.3943411 B6=1.39774559 B7=1.37133557 B8=1.08333644 B9=1.47432784 B10=1.2112263 B11=1.11063528 B12=1.08231818 B13=1.08184008 B14=1.36505396 B15=1.09453457 B16=1.08940346 A1=105.78700389 A2=109.61669503 A3=122.22276329 A4=116.7725106 A5=121.34884037 A6=121.735405 A7=121.70995858 A8=120.36187794 A9=125.23389329 A10=114.50397924 A11=120.48294169 A12=121.23446781 A13=109.80723485 A14=109.62522573 A15=109.53394126 D1=7.45329241 D2=178.50349649 D3=0.22697064 D4=-0.16337492 D5=-0.07590542 D6=179.69357871 D7=-179.98348855 D8=-0.11134345 D9=179.85385799 D10=179.73743563 D11=-179.75851992 D12=-178.89791868 D13=106.90440289 D14=-130.194682 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 conformer 2\ \0,1\C,-0.0017239673,-0.0034869427,0.0060939623\O,-0.0005391266,0.0214 176622,1.4376338533\C,1.3213884878,0.01052471,1.8104748817\C,2.1245312 588,0.1501856497,0.6853772284\C,3.5019684499,0.2028494897,0.7659814079 \C,4.0608356139,0.1039093943,2.0395847477\C,3.259774955,-0.0380342525, 3.1761790283\C,1.8548403489,-0.0848308154,3.0701961564\H,1.2280217894, -0.1888144865,3.9476377361\C,3.8738415791,-0.1403479037,4.5126283108\O ,5.0634718144,-0.1145340824,4.7388642248\H,3.1477742113,-0.2476085426, 5.3461941798\H,5.1346256263,0.1339370434,2.171819372\H,4.1118657937,0. 3157983413,-0.1203851935\O,1.3444962333,0.2464093283,-0.4307135739\H,- 0.3147463523,-0.9921084541,-0.3441208666\H,-0.6542769087,0.7829618912, -0.3713617063\\Version=ES64L-G16RevC.01\State=1-A\HF=-534.2668638\RMSD =3.356e-09\RMSF=2.593e-05\Dipole=-1.3602789,-0.0581774,-1.0516115\Quad rupole=-1.4251511,0.9568401,0.4683111,0.7879035,-4.5755103,0.2198799\P G=C01 [X(C8H6O3)]\\@ The archive entry for this job was punched. KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 1 hours 39 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 6 minutes 17.7 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 16:36:10 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-1704971/385388/Gau-575332.chk" ---------------------------- C8H6O3 piperonal conformer 2 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0017239673,-0.0034869427,0.0060939623 O,0,-0.0005391266,0.0214176622,1.4376338533 C,0,1.3213884878,0.01052471,1.8104748817 C,0,2.1245312588,0.1501856497,0.6853772284 C,0,3.5019684499,0.2028494897,0.7659814079 C,0,4.0608356139,0.1039093943,2.0395847477 C,0,3.259774955,-0.0380342525,3.1761790283 C,0,1.8548403489,-0.0848308154,3.0701961564 H,0,1.2280217894,-0.1888144865,3.9476377361 C,0,3.8738415791,-0.1403479037,4.5126283108 O,0,5.0634718144,-0.1145340824,4.7388642248 H,0,3.1477742113,-0.2476085426,5.3461941798 H,0,5.1346256263,0.1339370434,2.171819372 H,0,4.1118657937,0.3157983413,-0.1203851935 O,0,1.3444962333,0.2464093283,-0.4307135739 H,0,-0.3147463523,-0.9921084541,-0.3441208666 H,0,-0.6542769087,0.7829618912,-0.3713617063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4318 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4372 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3735 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3713 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3808 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3651 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0818 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3977 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0823 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4097 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.4743 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.2112 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1106 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 107.4626 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.6252 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.5339 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.1284 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.2841 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 111.7085 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.787 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.6167 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 128.6298 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 121.7354 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 122.2228 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 109.8072 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 127.9578 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.7725 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 121.2345 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 121.993 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.3488 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.4829 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 118.1681 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.891 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.3619 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.747 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 117.0289 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.71 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.261 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 125.2339 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 114.504 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 120.2621 calculate D2E/DX2 analytically ! ! A29 A(1,15,4) 105.9324 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -11.5772 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,3) 106.9044 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -130.1947 calculate D2E/DX2 analytically ! ! D4 D(2,1,15,4) 11.4191 calculate D2E/DX2 analytically ! ! D5 D(16,1,15,4) -107.3825 calculate D2E/DX2 analytically ! ! D6 D(17,1,15,4) 130.1974 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 7.4533 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -174.0933 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 178.5035 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,15) -0.3185 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) -0.0759 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,15) -178.8979 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) -178.4279 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) 1.4066 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) -0.1409 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) 179.6936 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.227 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) -179.7585 calculate D2E/DX2 analytically ! ! D19 D(15,4,5,6) 178.8213 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,14) -1.1642 calculate D2E/DX2 analytically ! ! D21 D(3,4,15,1) -6.9378 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,1) 174.3261 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.1634 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 179.7374 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 179.822 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) -0.2772 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.0488 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -179.9835 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) -179.9519 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,10) 0.1135 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.2006 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -179.6347 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) -179.8637 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.301 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,11) -0.1113 calculate D2E/DX2 analytically ! ! D36 D(6,7,10,12) 179.8539 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) 179.9526 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) -0.0822 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 -0.001724 -0.003487 0.006094 2 8 0 -0.000539 0.021418 1.437634 3 6 0 1.321388 0.010525 1.810475 4 6 0 2.124531 0.150186 0.685377 5 6 0 3.501968 0.202849 0.765981 6 6 0 4.060836 0.103909 2.039585 7 6 0 3.259775 -0.038034 3.176179 8 6 0 1.854840 -0.084831 3.070196 9 1 0 1.228022 -0.188814 3.947638 10 6 0 3.873842 -0.140348 4.512628 11 8 0 5.063472 -0.114534 4.738864 12 1 0 3.147774 -0.247609 5.346194 13 1 0 5.134626 0.133937 2.171819 14 1 0 4.111866 0.315798 -0.120385 15 8 0 1.344496 0.246409 -0.430714 16 1 0 -0.314746 -0.992108 -0.344121 17 1 0 -0.654277 0.782962 -0.371362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431757 0.000000 3 C 2.237546 1.373543 0.000000 4 C 2.237410 2.257963 1.389384 0.000000 5 C 3.591081 3.570937 2.425466 1.380798 0.000000 6 C 4.544338 4.106570 2.750597 2.363323 1.394341 7 C 4.548407 3.695365 2.371676 2.743775 2.434283 8 C 3.583597 2.473657 1.371336 2.411499 2.846963 9 H 4.133085 2.802442 2.148469 3.400146 3.930289 10 C 5.945384 4.948998 3.720136 4.218098 3.780666 11 O 6.933084 6.046554 4.753345 5.013801 4.280517 12 H 6.204483 5.026042 3.987935 4.788369 4.615920 13 H 5.575961 5.188603 3.832307 3.357148 2.155620 14 H 4.127900 4.407489 3.407077 2.150855 1.081840 15 O 1.437205 2.313107 2.253686 1.365054 2.467522 16 H 1.094535 2.073792 2.885220 2.883536 4.150610 17 H 1.089403 2.068765 3.043078 3.039552 4.347925 6 7 8 9 10 6 C 0.000000 7 C 1.397746 0.000000 8 C 2.442171 1.409703 0.000000 9 H 3.428001 2.178510 1.083336 0.000000 10 C 2.492102 1.474328 2.481947 2.705906 0.000000 11 O 2.887751 2.387710 3.616718 3.916916 1.211226 12 H 3.448320 2.182987 2.622659 2.375893 1.110635 13 H 1.082318 2.133864 3.407628 4.303400 2.672863 14 H 2.170938 3.423243 3.928674 5.011986 4.661495 15 O 3.674395 4.093760 3.553384 4.401471 5.566309 16 H 5.101865 5.106855 4.145820 4.630832 6.469759 17 H 5.339107 5.345922 4.346614 4.810525 6.723817 11 12 13 14 15 11 O 0.000000 12 H 2.014064 0.000000 13 H 2.580023 3.764281 0.000000 14 H 4.970216 5.579461 2.516607 0.000000 15 O 6.378526 6.071946 4.599012 2.785579 0.000000 16 H 7.451987 6.702463 6.106848 4.621209 2.072320 17 H 7.720917 6.943206 6.356131 4.795555 2.070388 16 17 16 H 0.000000 17 H 1.807456 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 3.042149 -0.356216 0.094647 2 8 0 2.010825 -1.337042 -0.061172 3 6 0 0.826034 -0.643401 -0.019261 4 6 0 1.084610 0.721704 -0.015494 5 6 0 0.073925 1.662477 -0.007291 6 6 0 -1.233946 1.179182 0.002044 7 6 0 -1.502319 -0.192555 -0.000403 8 6 0 -0.454113 -1.135082 -0.013474 9 1 0 -0.655292 -2.199545 -0.021343 10 6 0 -2.893816 -0.679676 0.009255 11 8 0 -3.880159 0.023207 0.021558 12 1 0 -2.994731 -1.785703 0.003767 13 1 0 -2.072180 1.863766 0.013050 14 1 0 0.293544 2.721790 -0.008356 15 8 0 2.432147 0.937329 -0.047465 16 1 0 3.479707 -0.438522 1.094534 17 1 0 3.791309 -0.488338 -0.685163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4127207 0.6977441 0.5818380 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 572.6895191995 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= 1.11D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385388/Gau-575332.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) = -534.266863760 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 333 NBasis= 333 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 333 NOA= 39 NOB= 39 NVA= 294 NVB= 294 **** Warning!!: The largest alpha MO coefficient is 0.25688297D+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. Keep R1 ints in memory in canonical form, NReq=1568888313. 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= 2.28D+02 8.90D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.12D-14 1.85D-09 XBig12= 6.84D+01 9.33D-01. 51 vectors produced by pass 2 Test12= 2.12D-14 1.85D-09 XBig12= 9.83D-01 1.14D-01. 51 vectors produced by pass 3 Test12= 2.12D-14 1.85D-09 XBig12= 5.33D-03 1.41D-02. 51 vectors produced by pass 4 Test12= 2.12D-14 1.85D-09 XBig12= 1.99D-05 6.04D-04. 50 vectors produced by pass 5 Test12= 2.12D-14 1.85D-09 XBig12= 4.43D-08 2.27D-05. 23 vectors produced by pass 6 Test12= 2.12D-14 1.85D-09 XBig12= 6.43D-11 7.80D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.85D-09 XBig12= 1.06D-13 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 331 with 54 vectors. Isotropic polarizability for W= 0.000000 105.64 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19406 -19.18967 -19.11973 -10.31141 -10.26104 Alpha occ. eigenvalues -- -10.26070 -10.25555 -10.20387 -10.20017 -10.19665 Alpha occ. eigenvalues -- -10.19583 -1.15353 -1.06236 -1.04953 -0.88901 Alpha occ. eigenvalues -- -0.79457 -0.78265 -0.70956 -0.66662 -0.65086 Alpha occ. eigenvalues -- -0.60246 -0.54844 -0.54547 -0.53272 -0.51683 Alpha occ. eigenvalues -- -0.47854 -0.46997 -0.44642 -0.43341 -0.42791 Alpha occ. eigenvalues -- -0.41082 -0.40866 -0.40029 -0.39273 -0.37701 Alpha occ. eigenvalues -- -0.33513 -0.27628 -0.26497 -0.23561 Alpha virt. eigenvalues -- -0.07179 -0.03210 -0.00219 0.01106 0.01410 Alpha virt. eigenvalues -- 0.02291 0.02596 0.02904 0.03400 0.04230 Alpha virt. eigenvalues -- 0.05782 0.06073 0.06961 0.07592 0.07822 Alpha virt. eigenvalues -- 0.09897 0.10189 0.10315 0.10939 0.11953 Alpha virt. eigenvalues -- 0.12108 0.13521 0.13872 0.13969 0.14595 Alpha virt. eigenvalues -- 0.15274 0.16051 0.16089 0.16315 0.17470 Alpha virt. eigenvalues -- 0.17934 0.18376 0.19158 0.19594 0.19939 Alpha virt. eigenvalues -- 0.20639 0.21048 0.21793 0.22830 0.23112 Alpha virt. eigenvalues -- 0.24220 0.24304 0.25796 0.26028 0.26829 Alpha virt. eigenvalues -- 0.27038 0.27968 0.28596 0.28824 0.29015 Alpha virt. eigenvalues -- 0.29927 0.30718 0.31263 0.31987 0.32297 Alpha virt. eigenvalues -- 0.33513 0.34784 0.34973 0.35912 0.39283 Alpha virt. eigenvalues -- 0.40424 0.41031 0.42552 0.43493 0.44579 Alpha virt. eigenvalues -- 0.45920 0.47889 0.48324 0.50448 0.50996 Alpha virt. eigenvalues -- 0.51503 0.51983 0.53692 0.54267 0.56101 Alpha virt. eigenvalues -- 0.56961 0.58774 0.59544 0.60748 0.61212 Alpha virt. eigenvalues -- 0.61795 0.62432 0.62833 0.65389 0.65735 Alpha virt. eigenvalues -- 0.66656 0.68091 0.68976 0.69281 0.69722 Alpha virt. eigenvalues -- 0.72435 0.73071 0.74191 0.75543 0.76468 Alpha virt. eigenvalues -- 0.78205 0.78336 0.79256 0.79843 0.81145 Alpha virt. eigenvalues -- 0.83253 0.83816 0.86024 0.87602 0.88270 Alpha virt. eigenvalues -- 0.90058 0.91566 0.92816 0.94591 0.95681 Alpha virt. eigenvalues -- 0.96468 0.99441 1.00028 1.03580 1.04914 Alpha virt. eigenvalues -- 1.05880 1.07271 1.09806 1.10431 1.12640 Alpha virt. eigenvalues -- 1.13374 1.13790 1.14409 1.15593 1.18061 Alpha virt. eigenvalues -- 1.18305 1.19125 1.19864 1.21500 1.23335 Alpha virt. eigenvalues -- 1.25151 1.27697 1.29993 1.31107 1.31924 Alpha virt. eigenvalues -- 1.33142 1.33371 1.36992 1.40456 1.41719 Alpha virt. eigenvalues -- 1.43854 1.46443 1.47252 1.49101 1.53984 Alpha virt. eigenvalues -- 1.55476 1.56308 1.57285 1.61780 1.63183 Alpha virt. eigenvalues -- 1.64005 1.69768 1.70341 1.71799 1.74271 Alpha virt. eigenvalues -- 1.74963 1.75439 1.79177 1.79771 1.83078 Alpha virt. eigenvalues -- 1.84132 1.87774 1.94217 1.95804 1.96223 Alpha virt. eigenvalues -- 1.99983 2.01447 2.07953 2.10121 2.13193 Alpha virt. eigenvalues -- 2.16933 2.18318 2.19006 2.22661 2.23674 Alpha virt. eigenvalues -- 2.33064 2.35841 2.40363 2.40757 2.46212 Alpha virt. eigenvalues -- 2.50488 2.51763 2.55162 2.58882 2.60426 Alpha virt. eigenvalues -- 2.61579 2.62693 2.65755 2.68123 2.70495 Alpha virt. eigenvalues -- 2.72549 2.72938 2.74735 2.84835 2.85423 Alpha virt. eigenvalues -- 2.87146 2.88609 2.89412 2.92684 2.92800 Alpha virt. eigenvalues -- 3.05456 3.07363 3.09290 3.10840 3.12370 Alpha virt. eigenvalues -- 3.13854 3.16838 3.22183 3.24155 3.25318 Alpha virt. eigenvalues -- 3.27869 3.28093 3.30114 3.32399 3.32671 Alpha virt. eigenvalues -- 3.33708 3.34808 3.36685 3.38941 3.39301 Alpha virt. eigenvalues -- 3.42026 3.42771 3.46263 3.46762 3.50029 Alpha virt. eigenvalues -- 3.53049 3.54731 3.56647 3.58967 3.59599 Alpha virt. eigenvalues -- 3.60584 3.61608 3.64366 3.65614 3.66495 Alpha virt. eigenvalues -- 3.67588 3.73963 3.76281 3.77472 3.78152 Alpha virt. eigenvalues -- 3.82088 3.86280 3.91490 3.92211 3.97537 Alpha virt. eigenvalues -- 3.98446 4.02070 4.05695 4.07615 4.11346 Alpha virt. eigenvalues -- 4.13439 4.15791 4.20397 4.42154 4.48344 Alpha virt. eigenvalues -- 4.65554 4.76097 4.86026 5.00241 5.03984 Alpha virt. eigenvalues -- 5.04458 5.23635 5.27235 5.39746 5.55532 Alpha virt. eigenvalues -- 5.68549 5.93375 6.05177 6.79397 6.86251 Alpha virt. eigenvalues -- 6.92875 6.95271 6.98332 7.01561 7.06391 Alpha virt. eigenvalues -- 7.08132 7.10422 7.22120 7.25025 7.29275 Alpha virt. eigenvalues -- 7.33416 7.42715 7.51430 23.69105 23.93184 Alpha virt. eigenvalues -- 23.98991 24.05333 24.08758 24.13592 24.16069 Alpha virt. eigenvalues -- 24.22451 49.98953 50.01608 50.04370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783444 0.290182 0.169325 0.023740 -0.067753 0.034628 2 O 0.290182 8.435467 0.568633 0.175599 0.144924 0.000928 3 C 0.169325 0.568633 14.357529 0.561998 -0.699199 -0.732944 4 C 0.023740 0.175599 0.561998 8.398996 -1.069271 0.556988 5 C -0.067753 0.144924 -0.699199 -1.069271 10.285476 -1.249099 6 C 0.034628 0.000928 -0.732944 0.556988 -1.249099 7.053298 7 C -0.023735 0.025166 0.406438 -1.160754 0.918446 0.055783 8 C -0.478188 -1.026749 -7.960476 -2.150625 -1.591786 0.320086 9 H 0.002935 -0.000753 0.021355 0.011021 -0.016774 0.011605 10 C -0.033917 -0.015231 -1.507504 -0.133303 0.057454 -0.055917 11 O 0.000631 -0.000010 0.097699 -0.012238 0.058054 -0.130480 12 H 0.000872 -0.000125 0.202457 0.017502 0.001736 -0.056282 13 H 0.000337 0.000214 -0.003522 0.026763 -0.091390 0.435720 14 H 0.000902 -0.000013 -0.007549 -0.123802 0.539953 -0.083752 15 O 0.268630 -0.019395 0.283196 0.335105 -0.806298 0.044528 16 H 0.393369 -0.060874 -0.015501 0.009166 0.026289 -0.005368 17 H 0.455158 -0.045911 0.015246 0.001571 -0.013380 0.003714 7 8 9 10 11 12 1 C -0.023735 -0.478188 0.002935 -0.033917 0.000631 0.000872 2 O 0.025166 -1.026749 -0.000753 -0.015231 -0.000010 -0.000125 3 C 0.406438 -7.960476 0.021355 -1.507504 0.097699 0.202457 4 C -1.160754 -2.150625 0.011021 -0.133303 -0.012238 0.017502 5 C 0.918446 -1.591786 -0.016774 0.057454 0.058054 0.001736 6 C 0.055783 0.320086 0.011605 -0.055917 -0.130480 -0.056282 7 C 6.717790 -0.528120 -0.069098 -0.899942 0.064330 -0.088754 8 C -0.528120 17.885597 0.388052 1.645890 -0.093676 -0.057900 9 H -0.069098 0.388052 0.549547 -0.013702 0.000348 0.009244 10 C -0.899942 1.645890 -0.013702 6.183712 0.331908 0.305864 11 O 0.064330 -0.093676 0.000348 0.331908 8.160659 -0.066600 12 H -0.088754 -0.057900 0.009244 0.305864 -0.066600 0.652947 13 H -0.026099 0.019148 -0.000319 -0.019484 0.006097 0.000320 14 H 0.046471 -0.030994 0.000104 0.002242 0.000109 0.000031 15 O -0.054272 0.078257 -0.000131 -0.005715 0.000022 -0.000044 16 H 0.004657 0.034088 0.000003 0.001255 0.000001 0.000001 17 H -0.004632 -0.028614 0.000002 -0.000968 0.000000 0.000000 13 14 15 16 17 1 C 0.000337 0.000902 0.268630 0.393369 0.455158 2 O 0.000214 -0.000013 -0.019395 -0.060874 -0.045911 3 C -0.003522 -0.007549 0.283196 -0.015501 0.015246 4 C 0.026763 -0.123802 0.335105 0.009166 0.001571 5 C -0.091390 0.539953 -0.806298 0.026289 -0.013380 6 C 0.435720 -0.083752 0.044528 -0.005368 0.003714 7 C -0.026099 0.046471 -0.054272 0.004657 -0.004632 8 C 0.019148 -0.030994 0.078257 0.034088 -0.028614 9 H -0.000319 0.000104 -0.000131 0.000003 0.000002 10 C -0.019484 0.002242 -0.005715 0.001255 -0.000968 11 O 0.006097 0.000109 0.000022 0.000001 0.000000 12 H 0.000320 0.000031 -0.000044 0.000001 0.000000 13 H 0.532309 -0.004731 -0.000425 -0.000000 -0.000001 14 H -0.004731 0.554412 -0.000095 0.000002 -0.000003 15 O -0.000425 -0.000095 8.444147 -0.062169 -0.044287 16 H -0.000000 0.000002 -0.062169 0.612260 -0.064504 17 H -0.000001 -0.000003 -0.044287 -0.064504 0.593718 Mulliken charges: 1 1 C 0.179436 2 O -0.472052 3 C 0.242819 4 C 0.531543 5 C -0.427384 6 C -0.203437 7 C 0.616326 8 C -0.423992 9 H 0.106561 10 C 0.157358 11 O -0.416853 12 H 0.078731 13 H 0.125062 14 H 0.106715 15 O -0.461052 16 H 0.127326 17 H 0.132892 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.439655 2 O -0.472052 3 C 0.242819 4 C 0.531543 5 C -0.320669 6 C -0.078375 7 C 0.616326 8 C -0.317431 10 C 0.236089 11 O -0.416853 15 O -0.461052 APT charges: 1 1 C 0.845250 2 O -0.757464 3 C 0.335930 4 C 0.571654 5 C -0.127660 6 C 0.027479 7 C -0.411654 8 C 0.046170 9 H 0.071949 10 C 1.052253 11 O -0.795378 12 H -0.064591 13 H 0.079630 14 H 0.063790 15 O -0.859256 16 H -0.052246 17 H -0.025855 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.767148 2 O -0.757464 3 C 0.335930 4 C 0.571654 5 C -0.063870 6 C 0.107109 7 C -0.411654 8 C 0.118119 10 C 0.987662 11 O -0.795378 15 O -0.859256 Electronic spatial extent (au): = 1807.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3163 Y= -0.6645 Z= 0.2213 Tot= 4.3727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7109 YY= -59.3987 ZZ= -63.6361 XY= 1.4540 XZ= 0.8374 YZ= -0.0944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7956 YY= 5.5165 ZZ= 1.2792 XY= 1.4540 XZ= 0.8374 YZ= -0.0944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.0515 YYY= 5.8571 ZZZ= 0.1421 XYY= -12.9158 XXY= -17.2609 XXZ= 0.7982 XZZ= 6.0804 YZZ= -2.0986 YYZ= 0.0247 XYZ= -0.1993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2016.4390 YYYY= -417.1022 ZZZZ= -74.0245 XXXY= -12.2569 XXXZ= 2.5054 YYYX= 8.9595 YYYZ= -0.0469 ZZZX= 0.4922 ZZZY= -0.1163 XXYY= -377.5039 XXZZ= -298.8510 YYZZ= -93.9365 XXYZ= 0.1317 YYXZ= 0.2279 ZZXY= -2.0196 N-N= 5.726895191995D+02 E-N=-2.394098026330D+03 KE= 5.322689602659D+02 Exact polarizability: 157.093 1.508 101.824 0.763 -0.015 57.995 Approx polarizability: 244.130 2.618 176.184 -0.020 0.206 90.656 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 --- -1.8603 -0.0007 -0.0003 -0.0001 2.0078 4.1975 Low frequencies --- 71.7620 103.3342 181.9988 Diagonal vibrational polarizability: 34.5233486 7.2637004 47.0998319 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 -- 71.7614 103.3342 181.9988 Red. masses -- 2.6299 5.9155 3.7128 Frc consts -- 0.0080 0.0372 0.0725 IR Inten -- 3.1006 12.4215 3.4729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.27 0.04 -0.01 -0.08 -0.00 -0.03 0.00 2 8 0.01 0.01 -0.11 -0.01 -0.01 0.18 -0.01 0.01 -0.17 3 6 0.00 -0.00 -0.07 -0.00 0.00 -0.04 -0.00 0.01 -0.09 4 6 0.00 0.00 -0.05 -0.00 -0.00 0.00 0.01 0.01 0.01 5 6 0.00 0.00 -0.05 -0.00 0.00 -0.11 0.00 0.01 -0.10 6 6 0.00 -0.00 -0.04 -0.01 0.00 -0.21 0.00 0.01 -0.13 7 6 0.00 -0.00 -0.05 -0.01 0.00 -0.22 -0.00 0.01 0.01 8 6 0.00 -0.00 -0.09 -0.00 0.00 -0.18 -0.00 0.01 0.01 9 1 0.00 -0.00 -0.11 -0.00 0.00 -0.18 -0.00 0.01 0.09 10 6 0.00 -0.00 0.02 -0.00 0.00 -0.08 0.01 -0.01 0.26 11 8 0.01 -0.00 0.15 -0.00 -0.00 0.35 -0.01 -0.03 -0.10 12 1 0.00 -0.00 -0.05 -0.00 0.00 -0.34 0.03 -0.01 0.82 13 1 0.00 -0.00 -0.01 -0.01 0.00 -0.24 0.00 0.02 -0.19 14 1 0.00 0.00 -0.04 -0.00 -0.00 -0.09 0.01 0.01 -0.10 15 8 0.01 -0.01 -0.05 -0.00 0.01 0.25 0.01 0.01 0.25 16 1 -0.47 0.05 0.46 0.39 -0.11 -0.26 0.01 -0.21 -0.02 17 1 0.27 -0.04 0.59 -0.23 0.07 -0.36 -0.01 0.10 -0.03 4 5 6 A A A Frequencies -- 192.4023 254.7551 330.8062 Red. masses -- 7.2137 4.0693 4.9587 Frc consts -- 0.1573 0.1556 0.3197 IR Inten -- 4.7819 3.9870 1.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 -0.00 0.01 0.02 0.04 0.01 -0.01 0.04 2 8 0.13 0.04 -0.02 -0.00 -0.02 0.24 0.00 -0.00 0.02 3 6 0.04 -0.09 -0.01 -0.00 -0.00 -0.18 -0.00 0.00 -0.21 4 6 -0.08 -0.07 0.00 -0.00 -0.00 -0.15 0.00 0.00 -0.27 5 6 -0.12 -0.13 -0.01 0.00 -0.00 0.07 -0.00 -0.00 -0.23 6 6 -0.06 -0.22 -0.02 0.00 0.00 0.14 -0.00 -0.00 0.22 7 6 0.02 -0.23 -0.00 -0.00 0.01 -0.07 -0.00 -0.00 0.28 8 6 0.06 -0.20 -0.01 -0.01 0.00 -0.26 0.00 0.00 0.06 9 1 0.12 -0.21 -0.00 -0.01 0.01 -0.28 0.01 -0.00 0.15 10 6 -0.07 0.06 0.03 0.00 0.00 0.18 -0.01 0.00 -0.11 11 8 0.17 0.42 -0.01 -0.01 -0.00 -0.07 -0.00 0.00 -0.01 12 1 -0.43 0.10 0.11 0.01 -0.00 0.65 -0.01 0.00 -0.64 13 1 -0.13 -0.31 -0.02 0.01 0.01 0.38 0.00 -0.00 0.34 14 1 -0.18 -0.11 -0.00 0.01 -0.00 0.26 -0.01 0.00 -0.29 15 8 -0.11 0.08 0.04 0.00 -0.00 -0.05 0.00 0.01 0.18 16 1 0.04 0.18 -0.01 0.09 0.12 0.01 0.07 -0.08 0.01 17 1 0.04 0.25 -0.01 -0.05 -0.06 -0.00 -0.03 0.04 -0.01 7 8 9 A A A Frequencies -- 379.4590 423.8879 429.6808 Red. masses -- 9.3717 5.4489 2.9194 Frc consts -- 0.7951 0.5769 0.3176 IR Inten -- 0.5794 15.7136 2.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.11 -0.02 0.01 -0.18 0.00 -0.00 -0.00 0.01 2 8 -0.27 -0.02 0.02 -0.15 0.07 0.01 -0.00 -0.01 0.02 3 6 -0.12 0.08 -0.00 -0.00 0.24 0.01 -0.00 0.00 -0.19 4 6 -0.14 0.08 -0.00 0.14 0.22 -0.00 -0.00 0.00 -0.17 5 6 -0.10 0.14 -0.00 -0.07 0.04 0.00 0.00 0.00 0.21 6 6 -0.04 0.03 0.01 -0.03 -0.19 0.01 -0.00 -0.00 -0.11 7 6 0.17 -0.00 0.00 -0.06 -0.18 -0.01 -0.00 -0.00 -0.09 8 6 0.02 -0.02 -0.01 0.09 0.02 -0.01 0.00 -0.00 0.21 9 1 0.02 -0.02 -0.01 0.41 -0.04 -0.02 0.01 -0.00 0.65 10 6 0.37 -0.10 -0.00 -0.14 -0.10 0.00 -0.00 -0.00 -0.04 11 8 0.48 0.01 -0.00 -0.03 0.07 0.00 0.00 0.00 0.02 12 1 0.34 -0.10 -0.01 -0.29 -0.08 0.02 -0.00 -0.00 -0.00 13 1 -0.16 -0.12 0.02 -0.07 -0.23 0.02 -0.00 -0.00 -0.14 14 1 -0.12 0.14 -0.01 -0.38 0.11 0.00 -0.00 0.00 0.61 15 8 -0.13 -0.04 0.01 0.24 -0.00 -0.02 0.00 0.00 0.01 16 1 -0.20 -0.14 -0.03 -0.00 -0.23 0.00 0.00 -0.00 0.01 17 1 -0.26 -0.16 -0.04 -0.01 -0.32 0.00 -0.00 -0.00 0.01 10 11 12 A A A Frequencies -- 582.3600 592.6234 690.6958 Red. masses -- 7.1590 3.9475 6.3126 Frc consts -- 1.4305 0.8168 1.7743 IR Inten -- 9.9194 6.4369 17.6656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.10 -0.02 -0.02 0.03 0.00 0.02 -0.13 0.01 2 8 -0.17 0.13 -0.00 -0.03 0.00 0.07 0.12 -0.08 0.00 3 6 -0.14 0.00 0.04 -0.01 0.01 -0.21 0.12 0.01 -0.01 4 6 0.02 0.02 -0.03 0.00 0.01 0.15 -0.15 0.12 0.01 5 6 0.29 0.11 -0.02 0.03 0.01 0.12 -0.15 0.29 -0.00 6 6 0.40 -0.14 0.03 0.04 -0.02 -0.20 -0.05 0.01 0.00 7 6 0.12 -0.11 -0.07 0.02 -0.02 0.34 0.20 -0.03 -0.01 8 6 -0.01 -0.28 0.02 -0.00 -0.03 -0.11 0.24 -0.13 -0.00 9 1 0.11 -0.30 0.04 0.02 -0.03 -0.24 0.33 -0.15 0.01 10 6 -0.02 0.10 -0.01 -0.00 0.01 0.03 0.04 0.23 0.00 11 8 -0.13 -0.04 0.00 -0.01 -0.00 -0.01 -0.19 -0.03 0.00 12 1 0.02 0.09 0.06 -0.00 0.01 -0.32 0.13 0.22 0.00 13 1 0.38 -0.17 0.15 0.03 -0.02 -0.75 -0.31 -0.30 0.01 14 1 0.28 0.10 0.02 0.02 0.01 -0.07 -0.25 0.31 -0.00 15 8 -0.09 0.08 0.03 -0.00 0.00 -0.06 -0.12 -0.16 -0.01 16 1 -0.15 0.07 -0.03 -0.01 0.04 0.00 0.06 -0.06 -0.00 17 1 -0.20 0.06 -0.03 -0.02 0.00 0.00 0.04 0.00 -0.00 13 14 15 A A A Frequencies -- 739.4793 747.5256 793.4626 Red. masses -- 8.5264 4.1374 5.6166 Frc consts -- 2.7471 1.3622 2.0834 IR Inten -- 5.1152 0.4988 23.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.00 0.05 0.00 0.03 -0.00 0.04 -0.01 0.01 2 8 0.10 0.42 -0.01 -0.01 -0.01 0.04 -0.10 0.15 0.00 3 6 -0.18 0.02 -0.01 -0.00 0.01 -0.31 -0.06 -0.02 -0.01 4 6 -0.09 -0.03 -0.01 0.00 0.00 0.34 0.04 -0.05 0.01 5 6 0.01 0.16 -0.00 0.01 0.00 -0.10 -0.13 -0.28 0.00 6 6 -0.01 0.06 -0.00 0.01 -0.00 0.15 -0.13 -0.09 0.01 7 6 -0.07 -0.01 0.01 -0.00 -0.00 -0.16 0.10 0.06 -0.01 8 6 -0.21 -0.17 -0.00 -0.00 0.00 0.09 -0.05 -0.10 0.00 9 1 -0.35 -0.14 0.04 0.01 -0.00 0.60 -0.20 -0.07 0.03 10 6 -0.01 -0.09 0.00 -0.01 -0.01 -0.02 0.23 0.34 -0.00 11 8 0.08 0.00 -0.00 0.00 0.00 0.01 -0.08 -0.07 0.00 12 1 -0.04 -0.08 -0.02 -0.01 -0.01 0.11 0.49 0.31 0.00 13 1 -0.03 0.03 0.02 0.01 0.01 0.10 -0.18 -0.15 -0.02 14 1 0.01 0.16 0.04 0.00 0.00 -0.57 -0.22 -0.27 -0.04 15 8 0.04 -0.38 -0.01 0.00 -0.01 -0.05 0.16 0.07 -0.01 16 1 0.45 -0.07 -0.01 -0.01 0.01 0.00 0.03 -0.10 0.00 17 1 0.23 -0.05 -0.01 0.01 0.03 0.00 -0.00 -0.19 0.00 16 17 18 A A A Frequencies -- 826.0488 835.2802 881.5406 Red. masses -- 6.3158 1.4107 1.4301 Frc consts -- 2.5392 0.5799 0.6548 IR Inten -- 16.2167 36.3650 15.9907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 2 8 -0.04 0.21 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 3 6 0.11 0.15 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.07 4 6 -0.01 -0.09 0.01 0.00 0.00 0.09 0.00 0.00 -0.01 5 6 0.05 -0.27 -0.02 -0.00 0.01 -0.12 0.00 -0.00 0.02 6 6 0.05 -0.08 -0.02 -0.00 0.00 -0.09 0.00 0.00 -0.00 7 6 0.02 0.01 0.01 0.00 -0.00 0.05 -0.00 -0.00 0.03 8 6 0.24 0.29 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.17 9 1 0.54 0.24 0.02 -0.02 -0.01 0.05 0.00 -0.01 0.96 10 6 -0.01 0.03 0.00 0.00 0.00 0.02 -0.00 -0.00 0.03 11 8 -0.04 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 12 1 -0.00 0.03 -0.03 0.00 0.00 -0.15 -0.00 0.00 -0.17 13 1 0.19 0.07 0.11 -0.00 -0.01 0.59 0.00 0.00 0.01 14 1 0.16 -0.30 0.16 -0.01 0.01 0.77 0.00 -0.00 -0.07 15 8 -0.22 -0.24 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 16 1 -0.01 0.02 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 17 1 -0.13 0.07 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 939.5902 947.4972 962.5686 Red. masses -- 3.6268 9.5416 1.3388 Frc consts -- 1.8865 5.0469 0.7309 IR Inten -- 27.2041 39.2014 0.1394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.01 0.06 0.61 -0.00 0.00 0.01 0.00 2 8 -0.08 0.11 0.01 -0.29 -0.20 -0.04 -0.00 -0.00 0.00 3 6 0.07 -0.07 -0.00 0.05 -0.04 0.05 -0.00 0.00 -0.01 4 6 -0.03 -0.08 0.00 -0.03 -0.02 -0.05 -0.00 0.00 -0.01 5 6 0.04 -0.03 0.00 -0.01 0.06 0.01 0.00 0.00 0.10 6 6 -0.17 0.26 -0.00 -0.06 -0.01 0.02 -0.00 -0.00 -0.13 7 6 0.09 0.01 -0.00 0.06 -0.02 -0.00 -0.00 -0.00 -0.00 8 6 0.16 -0.18 -0.00 0.06 0.04 -0.03 -0.00 0.00 0.02 9 1 0.32 -0.21 -0.01 0.16 0.02 0.12 0.00 0.00 -0.07 10 6 -0.09 -0.09 0.00 -0.01 0.01 -0.00 0.00 0.00 0.04 11 8 -0.02 0.03 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.01 12 1 -0.24 -0.08 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.21 13 1 -0.17 0.27 0.02 -0.17 -0.14 -0.09 0.01 -0.01 0.76 14 1 0.60 -0.14 -0.01 -0.07 0.07 -0.01 -0.01 0.00 -0.59 15 8 0.08 0.05 0.00 0.23 -0.30 0.04 0.00 -0.00 0.00 16 1 -0.10 -0.13 -0.01 -0.02 0.11 -0.01 0.01 0.00 -0.00 17 1 -0.10 -0.21 -0.01 0.04 0.44 0.01 -0.00 0.01 -0.00 22 23 24 A A A Frequencies -- 1024.6347 1058.0986 1103.3021 Red. masses -- 1.8001 4.8955 2.2207 Frc consts -- 1.1135 3.2292 1.5927 IR Inten -- 1.1588 131.8887 60.7937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.43 -0.05 0.12 -0.02 0.02 -0.02 2 8 0.00 0.00 -0.00 -0.21 -0.08 -0.05 0.06 -0.07 0.00 3 6 0.00 -0.00 0.00 -0.06 0.10 0.00 -0.09 0.11 0.00 4 6 0.00 0.00 0.00 -0.10 -0.06 -0.00 0.11 0.08 -0.00 5 6 0.00 0.00 0.01 0.01 -0.03 -0.00 0.00 -0.07 0.00 6 6 -0.00 0.00 -0.05 0.03 0.03 0.00 -0.04 0.09 0.00 7 6 0.00 -0.00 0.11 0.01 -0.03 0.00 -0.12 -0.01 0.00 8 6 -0.00 0.00 -0.03 0.03 0.01 -0.00 -0.01 -0.14 -0.00 9 1 -0.00 -0.00 0.14 0.45 -0.07 0.01 0.59 -0.26 -0.01 10 6 -0.00 0.00 -0.23 0.01 0.01 -0.00 0.05 0.04 -0.00 11 8 0.00 -0.00 0.06 -0.01 -0.00 0.00 0.02 -0.01 -0.00 12 1 0.01 -0.01 0.91 -0.00 0.01 0.01 0.15 0.04 -0.00 13 1 0.00 -0.00 0.26 0.04 0.05 -0.01 0.27 0.47 -0.00 14 1 0.00 0.00 -0.09 0.34 -0.10 0.01 -0.16 -0.04 0.00 15 8 0.00 -0.00 -0.00 -0.15 0.12 -0.04 -0.04 -0.05 0.01 16 1 -0.00 0.00 -0.00 0.51 -0.09 0.07 -0.04 0.16 0.00 17 1 -0.00 -0.00 0.00 0.26 -0.02 -0.05 0.07 0.30 0.02 25 26 27 A A A Frequencies -- 1138.4244 1150.8592 1200.2386 Red. masses -- 1.4957 1.4412 1.4140 Frc consts -- 1.1421 1.1247 1.2001 IR Inten -- 9.6249 1.4829 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.18 -0.03 -0.00 0.02 0.01 -0.02 -0.00 2 8 0.01 -0.01 -0.05 0.04 -0.02 -0.01 -0.01 -0.01 0.03 3 6 0.01 -0.02 -0.00 -0.06 0.04 0.00 -0.02 0.07 0.01 4 6 0.02 0.02 0.00 0.05 0.01 0.00 0.06 0.05 -0.01 5 6 -0.01 -0.01 -0.00 0.09 0.03 -0.00 -0.00 -0.06 0.00 6 6 0.00 0.01 0.00 -0.09 -0.04 0.00 -0.01 0.03 0.00 7 6 0.00 0.01 0.00 -0.05 -0.03 0.00 0.12 0.01 -0.00 8 6 0.01 -0.01 -0.00 -0.04 0.03 0.00 -0.01 -0.03 -0.00 9 1 -0.05 -0.00 0.01 0.14 -0.01 -0.00 -0.42 0.05 0.00 10 6 -0.00 -0.01 0.00 0.03 0.04 0.00 -0.03 -0.03 -0.00 11 8 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 12 1 -0.01 -0.01 0.00 0.09 0.03 -0.00 -0.16 -0.02 0.00 13 1 0.07 0.09 -0.00 -0.46 -0.47 0.00 -0.08 -0.05 0.00 14 1 -0.14 0.02 0.00 0.67 -0.08 -0.00 0.01 -0.06 -0.00 15 8 0.01 0.00 -0.05 -0.00 -0.01 -0.01 -0.03 -0.01 -0.02 16 1 0.62 -0.13 -0.12 0.08 0.06 -0.02 -0.10 -0.46 0.01 17 1 -0.61 0.13 -0.35 -0.08 0.13 -0.05 0.16 0.70 0.01 28 29 30 A A A Frequencies -- 1214.7807 1284.3750 1295.9556 Red. masses -- 1.5754 5.3555 1.4925 Frc consts -- 1.3697 5.2052 1.4769 IR Inten -- 1.4794 407.2415 45.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.09 0.02 -0.00 -0.00 -0.01 -0.00 2 8 -0.00 -0.04 -0.03 0.15 -0.07 -0.00 0.01 0.01 0.00 3 6 -0.03 0.08 -0.00 -0.13 0.24 0.01 -0.08 -0.03 -0.00 4 6 0.09 0.05 0.00 -0.24 -0.12 0.00 0.04 -0.08 0.00 5 6 0.00 -0.06 -0.00 -0.22 -0.06 0.00 0.02 -0.02 -0.00 6 6 -0.02 0.04 -0.00 0.18 0.08 -0.00 0.04 0.05 -0.00 7 6 0.12 0.01 -0.00 0.20 -0.11 -0.00 0.07 0.11 0.00 8 6 -0.01 -0.03 0.00 -0.14 0.07 0.00 -0.03 0.02 0.00 9 1 -0.38 0.04 -0.00 0.36 -0.02 -0.01 0.56 -0.10 -0.00 10 6 -0.03 -0.03 0.00 -0.02 -0.00 0.00 -0.04 -0.05 0.00 11 8 -0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 12 1 -0.17 -0.02 0.00 -0.24 0.02 0.00 -0.05 -0.05 0.00 13 1 -0.10 -0.06 -0.00 0.22 0.10 0.00 -0.37 -0.44 0.00 14 1 -0.04 -0.05 0.00 0.56 -0.23 -0.01 -0.53 0.09 0.00 15 8 -0.05 -0.03 0.03 0.16 0.00 0.00 0.00 0.01 -0.00 16 1 0.14 0.75 0.01 0.05 -0.01 -0.05 0.00 0.00 -0.00 17 1 -0.06 -0.41 -0.00 -0.08 -0.04 0.01 0.01 0.08 0.00 31 32 33 A A A Frequencies -- 1376.3451 1421.3204 1429.1380 Red. masses -- 4.7453 1.4426 1.4155 Frc consts -- 5.2963 1.7170 1.7034 IR Inten -- 127.3867 22.8314 3.1794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.01 -0.03 0.00 -0.02 -0.10 -0.00 2 8 0.04 -0.04 -0.00 -0.03 0.01 -0.00 -0.04 0.02 -0.00 3 6 -0.08 -0.01 0.00 0.07 0.03 -0.00 -0.04 -0.07 -0.00 4 6 -0.21 0.23 0.00 0.03 -0.06 -0.00 -0.05 -0.02 0.00 5 6 0.01 -0.12 -0.00 -0.06 0.01 0.00 -0.01 0.03 0.00 6 6 0.03 -0.18 -0.00 0.06 0.06 -0.00 -0.02 -0.05 -0.00 7 6 0.01 0.36 0.00 -0.02 -0.05 -0.00 0.01 0.02 0.00 8 6 0.11 -0.10 -0.00 -0.02 -0.02 0.00 0.05 0.03 -0.00 9 1 0.01 -0.09 0.00 -0.11 -0.01 0.00 0.04 0.04 0.00 10 6 -0.12 -0.11 0.00 -0.04 -0.05 0.00 0.01 0.01 -0.00 11 8 0.01 0.05 0.00 -0.03 0.07 0.00 0.00 -0.01 -0.00 12 1 0.62 -0.19 -0.01 0.90 -0.16 -0.01 -0.17 0.03 0.00 13 1 0.13 -0.08 -0.00 -0.09 -0.12 0.00 0.13 0.12 -0.00 14 1 0.35 -0.21 -0.00 0.03 -0.01 -0.00 0.05 0.02 -0.00 15 8 0.05 -0.02 0.00 0.01 -0.00 0.00 0.07 0.01 0.00 16 1 0.05 -0.09 -0.02 0.01 0.22 0.01 0.13 0.66 -0.00 17 1 0.06 -0.17 0.06 0.00 0.21 -0.02 0.14 0.65 0.02 34 35 36 A A A Frequencies -- 1474.9206 1522.8299 1543.5259 Red. masses -- 3.1419 2.7896 1.1816 Frc consts -- 4.0269 3.8115 1.6587 IR Inten -- 60.7548 155.7820 12.7409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.05 0.00 0.01 -0.08 0.02 -0.01 2 8 -0.06 0.01 -0.00 -0.02 0.04 0.00 -0.02 0.00 -0.00 3 6 0.23 0.02 -0.00 0.02 -0.17 -0.00 0.02 -0.04 -0.00 4 6 -0.00 0.06 -0.00 0.18 0.09 -0.00 0.05 0.03 0.00 5 6 -0.15 -0.06 0.00 -0.17 0.05 0.00 -0.04 0.01 0.00 6 6 0.19 0.07 -0.00 -0.01 -0.08 -0.00 0.01 -0.00 -0.00 7 6 -0.17 0.11 0.00 0.14 0.03 -0.00 0.01 -0.00 -0.00 8 6 -0.06 -0.11 -0.00 -0.15 0.06 0.00 -0.03 0.01 0.00 9 1 0.01 -0.14 0.00 0.47 -0.06 -0.00 0.08 -0.01 -0.00 10 6 0.02 0.03 0.00 -0.03 -0.03 0.00 -0.00 -0.00 -0.00 11 8 0.05 -0.05 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 12 1 -0.56 0.11 0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.00 13 1 -0.26 -0.49 0.00 0.28 0.25 -0.00 0.02 0.01 -0.00 14 1 0.24 -0.15 -0.00 0.50 -0.07 -0.00 0.09 -0.02 -0.00 15 8 -0.01 -0.02 0.00 -0.05 -0.02 0.00 -0.02 0.00 -0.00 16 1 -0.06 0.19 0.04 -0.30 -0.02 0.15 0.62 -0.12 -0.30 17 1 -0.05 0.15 -0.07 -0.22 -0.02 -0.23 0.47 -0.09 0.50 37 38 39 A A A Frequencies -- 1633.8418 1644.6199 1756.5876 Red. masses -- 6.6876 8.0718 9.8318 Frc consts -- 10.5182 12.8633 17.8741 IR Inten -- 21.7211 103.2808 317.6414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.05 0.01 -0.00 -0.01 -0.00 0.00 2 8 0.02 -0.01 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 3 6 -0.30 0.03 0.00 -0.27 -0.33 -0.00 0.08 0.08 0.00 4 6 0.26 -0.25 0.00 -0.05 0.37 0.00 -0.02 -0.05 0.00 5 6 -0.30 0.14 0.00 -0.05 -0.19 0.00 0.03 0.03 -0.00 6 6 0.11 -0.04 -0.00 0.20 0.29 -0.00 -0.03 -0.09 -0.00 7 6 -0.15 0.14 0.00 -0.07 -0.27 -0.00 -0.03 0.12 0.00 8 6 0.35 -0.05 -0.00 0.16 0.15 0.00 -0.08 -0.04 0.00 9 1 -0.45 0.13 0.00 -0.08 0.22 0.00 0.04 -0.06 0.00 10 6 0.02 -0.02 -0.00 0.14 -0.05 -0.00 0.58 -0.37 -0.01 11 8 0.00 0.00 0.00 -0.09 0.05 0.00 -0.37 0.26 0.00 12 1 -0.16 0.01 0.00 0.02 -0.03 -0.00 -0.47 -0.18 0.00 13 1 0.09 -0.08 0.00 -0.34 -0.35 0.00 0.10 0.05 -0.00 14 1 0.39 0.02 -0.00 0.01 -0.23 -0.00 0.02 0.03 -0.00 15 8 -0.01 0.01 -0.00 0.02 -0.03 0.00 0.01 0.00 -0.00 16 1 -0.03 -0.22 -0.01 -0.08 -0.04 0.05 0.01 0.01 -0.01 17 1 -0.03 -0.15 0.01 -0.01 -0.04 -0.06 -0.00 0.01 0.01 40 41 42 A A A Frequencies -- 2878.7663 3021.2040 3106.0380 Red. masses -- 1.0825 1.0638 1.1075 Frc consts -- 5.2856 5.7208 6.2953 IR Inten -- 118.5210 102.4957 28.1351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 0.01 -0.05 0.04 -0.01 -0.08 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 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.12 0.99 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 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 0.35 -0.07 0.86 0.13 -0.03 0.29 17 1 0.00 -0.00 -0.00 0.22 -0.04 -0.26 -0.64 0.11 0.68 43 44 45 A A A Frequencies -- 3183.8714 3192.4180 3204.3137 Red. masses -- 1.0912 1.0884 1.0946 Frc consts -- 6.5173 6.5353 6.6217 IR Inten -- 1.7654 0.1431 2.6751 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 -0.01 0.00 -0.01 -0.05 0.00 -0.01 -0.07 0.00 6 6 -0.00 0.00 0.00 -0.05 0.04 0.00 0.04 -0.03 -0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.08 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.19 0.97 0.01 -0.02 -0.08 -0.00 -0.00 -0.01 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.04 -0.04 -0.00 0.60 -0.50 -0.01 -0.47 0.39 0.01 14 1 0.01 0.06 -0.00 0.12 0.60 -0.00 0.15 0.77 -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 -- 528.827689 2586.537315 3101.793278 X 0.999998 0.000590 0.001635 Y -0.000589 1.000000 -0.000713 Z -0.001635 0.000712 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16378 0.03349 0.02792 Rotational constants (GHZ): 3.41272 0.69774 0.58184 Zero-point vibrational energy 327580.4 (Joules/Mol) 78.29360 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.25 148.67 261.86 276.82 366.54 (Kelvin) 475.96 545.96 609.88 618.21 837.89 852.65 993.76 1063.95 1075.52 1141.62 1188.50 1201.78 1268.34 1351.86 1363.24 1384.92 1474.22 1522.37 1587.41 1637.94 1655.83 1726.88 1747.80 1847.93 1864.59 1980.25 2044.96 2056.21 2122.08 2191.01 2220.79 2350.73 2366.24 2527.34 4141.90 4346.84 4468.90 4580.88 4593.18 4610.29 Zero-point correction= 0.124769 (Hartree/Particle) Thermal correction to Energy= 0.133327 Thermal correction to Enthalpy= 0.134271 Thermal correction to Gibbs Free Energy= 0.090600 Sum of electronic and zero-point Energies= -534.142095 Sum of electronic and thermal Energies= -534.133537 Sum of electronic and thermal Enthalpies= -534.132593 Sum of electronic and thermal Free Energies= -534.176264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.664 32.241 91.913 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 29.830 Vibrational 81.886 26.279 21.157 Vibration 1 0.598 1.967 4.104 Vibration 2 0.605 1.947 3.390 Vibration 3 0.630 1.864 2.308 Vibration 4 0.634 1.850 2.205 Vibration 5 0.665 1.755 1.697 Vibration 6 0.713 1.614 1.256 Vibration 7 0.749 1.514 1.041 Vibration 8 0.786 1.418 0.879 Vibration 9 0.791 1.406 0.860 Vibration 10 0.939 1.069 0.481 Vibration 11 0.950 1.047 0.463 Q Log10(Q) Ln(Q) Total Bot 0.212347D-41 -41.672953 -95.955521 Total V=0 0.520780D+16 15.716654 36.188934 Vib (Bot) 0.398703D-55 -55.399350 -127.561718 Vib (Bot) 1 0.287331D+01 0.458383 1.055465 Vib (Bot) 2 0.198476D+01 0.297707 0.685496 Vib (Bot) 3 0.110282D+01 0.042503 0.097868 Vib (Bot) 4 0.103930D+01 0.016742 0.038550 Vib (Bot) 5 0.764374D+00 -0.116694 -0.268698 Vib (Bot) 6 0.564540D+00 -0.248305 -0.571744 Vib (Bot) 7 0.476662D+00 -0.321789 -0.740947 Vib (Bot) 8 0.413001D+00 -0.384049 -0.884305 Vib (Bot) 9 0.405608D+00 -0.391894 -0.902369 Vib (Bot) 10 0.261044D+00 -0.583286 -1.343067 Vib (Bot) 11 0.253873D+00 -0.595383 -1.370920 Vib (V=0) 0.977816D+02 1.990257 4.582737 Vib (V=0) 1 0.341649D+01 0.533580 1.228614 Vib (V=0) 2 0.254677D+01 0.405989 0.934825 Vib (V=0) 3 0.171087D+01 0.233217 0.537002 Vib (V=0) 4 0.165332D+01 0.218357 0.502786 Vib (V=0) 5 0.141338D+01 0.150260 0.345986 Vib (V=0) 6 0.125413D+01 0.098341 0.226439 Vib (V=0) 7 0.119080D+01 0.075839 0.174627 Vib (V=0) 8 0.114851D+01 0.060136 0.138469 Vib (V=0) 9 0.114383D+01 0.058362 0.134383 Vib (V=0) 10 0.106404D+01 0.026959 0.062075 Vib (V=0) 11 0.106076D+01 0.025617 0.058985 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722318D+08 7.858728 18.095391 Rotational 0.737341D+06 5.867668 13.510806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056344 -0.000009189 0.000091559 2 8 -0.000009820 0.000000548 -0.000069983 3 6 0.000038038 -0.000002275 0.000043530 4 6 -0.000016415 0.000006838 -0.000048267 5 6 -0.000007491 0.000000340 -0.000005377 6 6 -0.000047429 -0.000004603 0.000025001 7 6 0.000033332 -0.000001203 -0.000000455 8 6 -0.000034398 -0.000003529 0.000016966 9 1 0.000006493 0.000000566 -0.000009134 10 6 -0.000000958 0.000009613 0.000001429 11 8 0.000002861 -0.000002809 -0.000004052 12 1 -0.000004200 -0.000002019 -0.000017103 13 1 0.000019795 0.000002329 -0.000010485 14 1 0.000003564 0.000000934 -0.000000359 15 8 0.000069810 0.000003116 0.000000428 16 1 0.000002036 0.000000586 -0.000008368 17 1 0.000001128 0.000000759 -0.000005330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091559 RMS 0.000025927 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053827 RMS 0.000011740 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 --- 0.00101 0.00641 0.01506 0.01640 0.01693 Eigenvalues --- 0.01771 0.01894 0.02225 0.02444 0.02754 Eigenvalues --- 0.02981 0.07588 0.07996 0.09584 0.10060 Eigenvalues --- 0.10594 0.10866 0.11556 0.11834 0.14069 Eigenvalues --- 0.16953 0.18289 0.19017 0.19341 0.21468 Eigenvalues --- 0.22253 0.23328 0.26675 0.28876 0.29645 Eigenvalues --- 0.30305 0.30552 0.32601 0.34604 0.35510 Eigenvalues --- 0.36042 0.36212 0.37401 0.38585 0.40978 Eigenvalues --- 0.43082 0.44701 0.46846 0.51238 0.82190 Angle between quadratic step and forces= 70.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027161 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70563 -0.00005 0.00000 -0.00034 -0.00034 2.70529 R2 2.71592 0.00005 0.00000 0.00033 0.00033 2.71626 R3 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 R4 2.05867 0.00000 0.00000 0.00003 0.00003 2.05870 R5 2.59562 0.00002 0.00000 0.00011 0.00011 2.59573 R6 2.62556 0.00002 0.00000 0.00006 0.00006 2.62562 R7 2.59145 -0.00001 0.00000 -0.00006 -0.00006 2.59139 R8 2.60933 -0.00002 0.00000 -0.00002 -0.00002 2.60931 R9 2.57958 -0.00003 0.00000 -0.00017 -0.00017 2.57941 R10 2.63492 -0.00000 0.00000 0.00002 0.00002 2.63494 R11 2.04438 0.00000 0.00000 0.00000 0.00000 2.04439 R12 2.64136 -0.00002 0.00000 -0.00007 -0.00007 2.64128 R13 2.04528 0.00002 0.00000 0.00006 0.00006 2.04534 R14 2.66395 0.00001 0.00000 0.00007 0.00007 2.66403 R15 2.78608 -0.00002 0.00000 -0.00007 -0.00007 2.78601 R16 2.04721 -0.00001 0.00000 -0.00004 -0.00004 2.04717 R17 2.28889 0.00000 0.00000 0.00000 0.00000 2.28889 R18 2.09880 -0.00001 0.00000 -0.00002 -0.00002 2.09877 A1 1.87558 0.00000 0.00000 0.00002 0.00002 1.87560 A2 1.91332 0.00001 0.00000 0.00019 0.00019 1.91351 A3 1.91173 0.00001 0.00000 0.00013 0.00013 1.91185 A4 1.90465 -0.00001 0.00000 -0.00016 -0.00016 1.90449 A5 1.90737 -0.00001 0.00000 -0.00013 -0.00013 1.90724 A6 1.94968 -0.00000 0.00000 -0.00005 -0.00005 1.94963 A7 1.84633 0.00001 0.00000 0.00017 0.00017 1.84650 A8 1.91317 -0.00002 0.00000 -0.00011 -0.00011 1.91307 A9 2.24501 0.00000 0.00000 -0.00004 -0.00004 2.24498 A10 2.12468 0.00002 0.00000 0.00014 0.00014 2.12483 A11 2.13319 -0.00001 0.00000 -0.00012 -0.00012 2.13307 A12 1.91650 0.00001 0.00000 0.00010 0.00010 1.91660 A13 2.23328 -0.00000 0.00000 0.00001 0.00001 2.23330 A14 2.03806 -0.00000 0.00000 -0.00000 -0.00000 2.03806 A15 2.11594 0.00000 0.00000 0.00005 0.00005 2.11599 A16 2.12918 -0.00000 0.00000 -0.00005 -0.00005 2.12913 A17 2.11794 0.00001 0.00000 0.00009 0.00009 2.11802 A18 2.10282 -0.00002 0.00000 -0.00016 -0.00016 2.10267 A19 2.06242 0.00001 0.00000 0.00007 0.00007 2.06249 A20 2.10995 -0.00000 0.00000 -0.00004 -0.00004 2.10991 A21 2.10071 0.00001 0.00000 0.00007 0.00007 2.10078 A22 2.07253 -0.00000 0.00000 -0.00003 -0.00003 2.07250 A23 2.04254 -0.00001 0.00000 -0.00007 -0.00007 2.04246 A24 2.12424 0.00001 0.00000 0.00003 0.00003 2.12427 A25 2.11640 0.00001 0.00000 0.00004 0.00004 2.11644 A26 2.18574 0.00001 0.00000 0.00004 0.00004 2.18579 A27 1.99847 -0.00002 0.00000 -0.00012 -0.00012 1.99835 A28 2.09897 0.00001 0.00000 0.00008 0.00008 2.09905 A29 1.84887 -0.00001 0.00000 -0.00001 -0.00001 1.84886 D1 -0.20206 0.00000 0.00000 0.00073 0.00073 -0.20133 D2 1.86583 -0.00000 0.00000 0.00066 0.00066 1.86650 D3 -2.27233 0.00000 0.00000 0.00081 0.00081 -2.27152 D4 0.19930 -0.00000 0.00000 -0.00078 -0.00078 0.19852 D5 -1.87418 -0.00001 0.00000 -0.00094 -0.00094 -1.87511 D6 2.27237 0.00000 0.00000 -0.00069 -0.00069 2.27168 D7 0.13008 0.00000 0.00000 -0.00041 -0.00041 0.12968 D8 -3.03850 0.00000 0.00000 -0.00033 -0.00033 -3.03883 D9 3.11547 0.00000 0.00000 0.00004 0.00004 3.11552 D10 -0.00556 0.00000 0.00000 -0.00006 -0.00006 -0.00562 D11 -0.00132 0.00000 0.00000 -0.00003 -0.00003 -0.00135 D12 -3.12236 0.00000 0.00000 -0.00014 -0.00014 -3.12249 D13 -3.11415 -0.00000 0.00000 -0.00005 -0.00005 -3.11421 D14 0.02455 -0.00000 0.00000 -0.00005 -0.00005 0.02450 D15 -0.00246 -0.00000 0.00000 0.00003 0.00003 -0.00243 D16 3.13624 0.00000 0.00000 0.00004 0.00004 3.13628 D17 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D18 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 D19 3.12102 -0.00000 0.00000 0.00013 0.00013 3.12115 D20 -0.02032 0.00000 0.00000 0.00013 0.00013 -0.02019 D21 -0.12109 0.00000 0.00000 0.00054 0.00054 -0.12055 D22 3.04256 0.00000 0.00000 0.00043 0.00043 3.04299 D23 -0.00285 0.00000 0.00000 0.00001 0.00001 -0.00284 D24 3.13701 0.00000 0.00000 0.00002 0.00002 3.13703 D25 3.13849 -0.00000 0.00000 0.00002 0.00002 3.13850 D26 -0.00484 -0.00000 0.00000 0.00002 0.00002 -0.00482 D27 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D28 -3.14130 0.00000 0.00000 -0.00001 -0.00001 -3.14132 D29 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14077 D30 0.00198 -0.00000 0.00000 -0.00002 -0.00002 0.00196 D31 0.00350 -0.00000 0.00000 -0.00001 -0.00001 0.00349 D32 -3.13522 -0.00000 0.00000 -0.00002 -0.00002 -3.13524 D33 -3.13921 -0.00000 0.00000 -0.00001 -0.00001 -3.13923 D34 0.00525 -0.00000 0.00000 -0.00002 -0.00002 0.00524 D35 -0.00194 -0.00000 0.00000 -0.00003 -0.00003 -0.00197 D36 3.13904 0.00000 0.00000 0.00006 0.00006 3.13910 D37 3.14077 -0.00000 0.00000 -0.00003 -0.00003 3.14073 D38 -0.00143 0.00000 0.00000 0.00006 0.00006 -0.00138 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-4.032115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4318 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.4372 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3735 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3713 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3808 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3651 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0818 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0823 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4097 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4743 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2112 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1106 -DE/DX = 0.0 ! ! A1 A(2,1,15) 107.4626 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.6252 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5339 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.1284 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2841 -DE/DX = 0.0 ! ! A6 A(16,1,17) 111.7085 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.787 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.6167 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.6298 -DE/DX = 0.0 ! ! A10 A(4,3,8) 121.7354 -DE/DX = 0.0 ! ! A11 A(3,4,5) 122.2228 -DE/DX = 0.0 ! ! A12 A(3,4,15) 109.8072 -DE/DX = 0.0 ! ! A13 A(5,4,15) 127.9578 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.7725 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.2345 -DE/DX = 0.0 ! ! A16 A(6,5,14) 121.993 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.3488 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.4829 -DE/DX = 0.0 ! ! A19 A(7,6,13) 118.1681 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.891 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.3619 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.747 -DE/DX = 0.0 ! ! A23 A(3,8,7) 117.0289 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.71 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.261 -DE/DX = 0.0 ! ! A26 A(7,10,11) 125.2339 -DE/DX = 0.0 ! ! A27 A(7,10,12) 114.504 -DE/DX = 0.0 ! ! A28 A(11,10,12) 120.2621 -DE/DX = 0.0 ! ! A29 A(1,15,4) 105.9324 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -11.5772 -DE/DX = 0.0 ! ! D2 D(16,1,2,3) 106.9044 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -130.1947 -DE/DX = 0.0 ! ! D4 D(2,1,15,4) 11.4191 -DE/DX = 0.0 ! ! D5 D(16,1,15,4) -107.3825 -DE/DX = 0.0 ! ! D6 D(17,1,15,4) 130.1974 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 7.4533 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -174.0933 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 178.5035 -DE/DX = 0.0 ! ! D10 D(2,3,4,15) -0.3185 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -0.0759 -DE/DX = 0.0 ! ! D12 D(8,3,4,15) -178.8979 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) -178.4279 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) 1.4066 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.1409 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.6936 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.227 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) -179.7585 -DE/DX = 0.0 ! ! D19 D(15,4,5,6) 178.8213 -DE/DX = 0.0 ! ! D20 D(15,4,5,14) -1.1642 -DE/DX = 0.0 ! ! D21 D(3,4,15,1) -6.9378 -DE/DX = 0.0 ! ! D22 D(5,4,15,1) 174.3261 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1634 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.7374 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 179.822 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) -0.2772 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0488 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9835 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9519 -DE/DX = 0.0 ! ! D30 D(13,6,7,10) 0.1135 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.2006 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.6347 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.8637 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.301 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) -0.1113 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) 179.8539 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 179.9526 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -0.0822 -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 0.172036D+01 0.437271D+01 0.145858D+02 x -0.136028D+01 -0.345748D+01 -0.115329D+02 y -0.581775D-01 -0.147872D+00 -0.493249D+00 z -0.105161D+01 -0.267293D+01 -0.891595D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.105637D+03 0.156538D+02 0.174173D+02 aniso 0.860622D+02 0.127531D+02 0.141897D+02 xx 0.126689D+03 0.187734D+02 0.208882D+02 yx 0.139569D+01 0.206820D+00 0.230119D+00 yy 0.584895D+02 0.866724D+01 0.964361D+01 zx 0.277428D+02 0.411106D+01 0.457417D+01 zy -0.487147D+01 -0.721878D+00 -0.803198D+00 zz 0.131734D+03 0.195209D+02 0.217199D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01098997 0.00692006 -0.00424062 8 -2.14940359 0.05141030 -1.66123608 6 -1.17737132 0.13726226 -4.06644525 6 1.42818876 -0.17318428 -3.97577505 6 2.89908333 -0.22428663 -6.13041266 6 1.64549273 0.06146598 -8.43034185 6 -0.97476607 0.37702313 -8.53725751 6 -2.43972419 0.41456166 -6.31259226 1 -4.47243990 0.64733882 -6.38292733 6 -2.25831779 0.67489352 -10.99204605 8 -1.22137955 0.67791134 -13.03257270 1 -4.34015147 0.90794255 -10.86319169 1 2.68878787 0.04688658 -10.18946470 1 4.92528451 -0.47509450 -6.02505721 8 2.19073258 -0.45067719 -1.52715341 1 0.18129756 1.84162118 0.93120268 1 -0.22632701 -1.52278332 1.35655947 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172036D+01 0.437271D+01 0.145858D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172036D+01 0.437271D+01 0.145858D+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 0.105637D+03 0.156538D+02 0.174173D+02 aniso 0.860622D+02 0.127531D+02 0.141897D+02 xx 0.102819D+03 0.152362D+02 0.169525D+02 yx -0.575603D+01 -0.852956D+00 -0.949041D+00 yy 0.589061D+02 0.872898D+01 0.971230D+01 zx 0.917613D+01 0.135976D+01 0.151294D+01 zy -0.530032D+01 -0.785427D+00 -0.873905D+00 zz 0.155187D+03 0.229964D+02 0.255869D+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 conformer 2\\0,1\C,-0.0017239673,-0.0034 869427,0.0060939623\O,-0.0005391266,0.0214176622,1.4376338533\C,1.3213 884878,0.01052471,1.8104748817\C,2.1245312588,0.1501856497,0.685377228 4\C,3.5019684499,0.2028494897,0.7659814079\C,4.0608356139,0.1039093943 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CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 59 minutes 42.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 45.5 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 16:39:56 2026.