Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379150/Gau-3829.inp" -scrdir="/scratch/webmo-13362/379150/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3830. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ----------------------- C8H8O2 p-toluic acid C1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 6 A8 7 D7 0 O 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 O 10 B12 5 A11 6 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 2 A13 7 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51021 B2 1.40451 B3 1.38915 B4 1.40262 B5 1.4003 B6 1.40093 B7 1.08732 B8 1.0845 B9 1.48358 B10 1.36003 B11 0.97491 B12 1.21571 B13 1.08521 B14 1.0878 B15 1.12816 B16 1.13554 B17 1.13612 A1 120.51128 A2 120.99127 A3 120.21535 A4 119.35552 A5 118.29327 A6 119.36267 A7 120.28399 A8 122.51478 A9 113.14544 A10 105.41745 A11 125.11693 A12 118.66556 A13 119.43938 A14 110.6145 A15 110.75993 A16 110.4279 D1 -178.65614 D2 -0.00919 D3 0.00572 D4 0.00841 D5 179.7584 D6 179.83221 D7 179.77508 D8 0.21555 D9 179.93609 D10 -179.95453 D11 179.62656 D12 -179.56256 D13 -164.85434 D14 -44.0086 D15 75.06144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 estimate D2E/DX2 ! ! R2 R(1,16) 1.1282 estimate D2E/DX2 ! ! R3 R(1,17) 1.1355 estimate D2E/DX2 ! ! R4 R(1,18) 1.1361 estimate D2E/DX2 ! ! R5 R(2,3) 1.4045 estimate D2E/DX2 ! ! R6 R(2,7) 1.4009 estimate D2E/DX2 ! ! R7 R(3,4) 1.3891 estimate D2E/DX2 ! ! R8 R(3,15) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.4026 estimate D2E/DX2 ! ! R10 R(4,14) 1.0852 estimate D2E/DX2 ! ! R11 R(5,6) 1.4003 estimate D2E/DX2 ! ! R12 R(5,10) 1.4836 estimate D2E/DX2 ! ! R13 R(6,7) 1.3935 estimate D2E/DX2 ! ! R14 R(6,9) 1.0845 estimate D2E/DX2 ! ! R15 R(7,8) 1.0873 estimate D2E/DX2 ! ! R16 R(10,11) 1.36 estimate D2E/DX2 ! ! R17 R(10,13) 1.2157 estimate D2E/DX2 ! ! R18 R(11,12) 0.9749 estimate D2E/DX2 ! ! A1 A(2,1,16) 110.6145 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.7599 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.4279 estimate D2E/DX2 ! ! A4 A(16,1,17) 108.9017 estimate D2E/DX2 ! ! A5 A(16,1,18) 108.4686 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.5805 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.5113 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1816 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2933 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9913 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.4394 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.568 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2153 estimate D2E/DX2 ! ! A14 A(3,4,14) 121.118 estimate D2E/DX2 ! ! A15 A(5,4,14) 118.6656 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3555 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.1293 estimate D2E/DX2 ! ! A18 A(6,5,10) 122.5148 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9742 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.7416 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.284 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.1704 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3627 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.4665 estimate D2E/DX2 ! ! A25 A(5,10,11) 113.1454 estimate D2E/DX2 ! ! A26 A(5,10,13) 125.1169 estimate D2E/DX2 ! ! A27 A(11,10,13) 121.7374 estimate D2E/DX2 ! ! A28 A(10,11,12) 105.4175 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -164.8543 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 16.5201 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -44.0086 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 137.3659 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 75.0614 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -103.5641 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.6561 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 1.7729 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0084 estimate D2E/DX2 ! ! D10 D(7,2,3,15) -179.5626 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 178.6508 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.5864 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.0044 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.7584 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.0092 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.6206 estimate D2E/DX2 ! ! D17 D(15,3,4,5) 179.5612 estimate D2E/DX2 ! ! D18 D(15,3,4,14) -0.0502 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0057 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -179.7809 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 179.6266 estimate D2E/DX2 ! ! D22 D(14,4,5,10) -0.16 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0017 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.8337 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 179.7751 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.0569 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 179.995 estimate D2E/DX2 ! ! D28 D(4,5,10,13) -0.1751 estimate D2E/DX2 ! ! D29 D(6,5,10,11) 0.2156 estimate D2E/DX2 ! ! D30 D(6,5,10,13) -179.9545 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0011 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.7614 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.8322 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0697 estimate D2E/DX2 ! ! D35 D(5,10,11,12) 179.9361 estimate D2E/DX2 ! ! D36 D(13,10,11,12) 0.0997 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510213 3 6 0 1.210025 0.000000 2.223294 4 6 0 1.221829 -0.027928 3.612108 5 6 0 0.015895 -0.056562 4.327820 6 6 0 -1.197419 -0.056812 3.628746 7 6 0 -1.198194 -0.028749 2.235549 8 1 0 -2.145135 -0.025228 1.701169 9 1 0 -2.133586 -0.076137 4.175888 10 6 0 0.082425 -0.080723 5.809712 11 8 0 -1.142789 -0.107379 6.399475 12 1 0 -0.968500 -0.122278 7.358565 13 8 0 1.107153 -0.080789 6.463834 14 1 0 2.155454 -0.021834 4.165267 15 1 0 2.151389 0.029309 1.678973 16 1 0 -1.019249 0.275886 -0.397202 17 1 0 0.763692 0.737710 -0.402494 18 1 0 0.274455 -1.028690 -0.396538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510213 0.000000 3 C 2.531244 1.404509 0.000000 4 C 3.813262 2.431380 1.389145 0.000000 5 C 4.328218 2.818219 2.420367 1.402619 0.000000 6 C 3.821627 2.434177 2.788245 2.419478 1.400298 7 C 2.536568 1.400931 2.408422 2.784138 2.419169 8 H 2.737922 2.153765 3.395637 3.871452 3.401518 9 H 4.689993 3.415232 3.872746 3.402791 2.154933 10 C 5.810857 4.301046 3.760372 2.475983 1.483582 11 O 6.501598 5.022189 4.794555 3.656111 2.374213 12 H 7.423034 5.929264 5.579600 4.340782 3.187283 13 O 6.558465 5.076483 4.242558 2.854521 2.398747 14 H 4.689980 3.419908 2.159994 1.085209 2.146006 15 H 2.729155 2.158197 1.087801 2.145780 3.403542 16 H 1.128162 2.180186 3.451488 4.603183 4.848492 17 H 1.135536 2.187668 2.763728 4.112557 4.854476 18 H 1.136121 2.183856 2.965976 4.238902 4.830263 6 7 8 9 10 6 C 0.000000 7 C 1.393479 0.000000 8 H 2.148189 1.087323 0.000000 9 H 1.084503 2.154558 2.475270 0.000000 10 C 2.528871 3.797015 4.673888 2.753199 0.000000 11 O 2.771730 4.165037 4.804741 2.434542 1.360029 12 H 3.737412 5.129015 5.779276 3.389541 1.872196 13 O 3.653677 4.816194 5.767447 3.967002 1.215707 14 H 3.395708 3.869213 4.956496 4.289397 2.646718 15 H 3.876022 3.396006 4.296928 4.960516 4.621226 16 H 4.043598 2.656351 2.400302 4.720045 6.314003 17 H 4.552814 3.375756 3.669979 5.478883 6.302814 18 H 4.394755 3.177493 3.355849 5.254817 6.281167 11 12 13 14 15 11 O 0.000000 12 H 0.974911 0.000000 13 O 2.251019 2.260663 0.000000 14 H 3.984646 4.468370 2.527018 0.000000 15 H 5.757902 6.481856 4.898719 2.486824 0.000000 16 H 6.808596 7.766147 7.191844 5.566282 3.797927 17 H 7.114467 7.998382 6.923465 4.835117 2.600008 18 H 7.003085 7.906210 6.975429 5.036069 2.991654 16 17 18 16 H 0.000000 17 H 1.841789 0.000000 18 H 1.837277 1.832909 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623347 -0.035411 0.013164 2 6 0 2.113428 -0.018115 -0.011055 3 6 0 1.414107 1.199910 -0.007686 4 6 0 0.025244 1.227282 -0.001891 5 6 0 -0.704368 0.029366 0.000506 6 6 0 -0.019092 -1.191789 -0.002877 7 6 0 1.374278 -1.208182 -0.008602 8 1 0 1.897952 -2.161070 -0.015139 9 1 0 -0.576980 -2.121793 -0.003784 10 6 0 -2.185614 0.112569 0.001711 11 8 0 -2.789487 -1.106042 0.003915 12 1 0 -3.746670 -0.920973 0.005563 13 8 0 -2.828075 1.144646 0.003824 14 1 0 -0.517199 2.167187 -0.005432 15 1 0 1.969394 2.135263 -0.016743 16 1 0 4.013460 -1.055744 -0.268766 17 1 0 4.046293 0.732456 -0.708599 18 1 0 4.006260 0.222067 1.051361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7875569 0.7829094 0.6516419 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.2659083174 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.138378905 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19308 -19.13358 -10.31800 -10.21101 -10.20386 Alpha occ. eigenvalues -- -10.20336 -10.20070 -10.19822 -10.19579 -10.19490 Alpha occ. eigenvalues -- -1.10061 -1.00843 -0.86578 -0.78741 -0.75235 Alpha occ. eigenvalues -- -0.70634 -0.63678 -0.61427 -0.57809 -0.52457 Alpha occ. eigenvalues -- -0.48560 -0.46251 -0.45880 -0.44379 -0.43996 Alpha occ. eigenvalues -- -0.42688 -0.42211 -0.39411 -0.38798 -0.35800 Alpha occ. eigenvalues -- -0.35752 -0.34468 -0.31496 -0.27377 -0.25818 Alpha occ. eigenvalues -- -0.25096 Alpha virt. eigenvalues -- -0.04482 -0.00723 0.05724 0.07715 0.09474 Alpha virt. eigenvalues -- 0.11639 0.12903 0.14511 0.15821 0.17889 Alpha virt. eigenvalues -- 0.19352 0.19458 0.22687 0.24814 0.27570 Alpha virt. eigenvalues -- 0.30281 0.30932 0.32357 0.38154 0.38442 Alpha virt. eigenvalues -- 0.48452 0.49794 0.50609 0.51673 0.52947 Alpha virt. eigenvalues -- 0.55521 0.57456 0.58661 0.58813 0.59597 Alpha virt. eigenvalues -- 0.60025 0.61567 0.62972 0.64845 0.68306 Alpha virt. eigenvalues -- 0.70160 0.71009 0.72160 0.73173 0.75116 Alpha virt. eigenvalues -- 0.78150 0.79829 0.81751 0.83138 0.83953 Alpha virt. eigenvalues -- 0.85163 0.85909 0.88458 0.89911 0.90679 Alpha virt. eigenvalues -- 0.93074 0.93458 0.97801 0.98219 1.01199 Alpha virt. eigenvalues -- 1.04509 1.05964 1.09975 1.12192 1.16860 Alpha virt. eigenvalues -- 1.18179 1.24436 1.24666 1.29373 1.30247 Alpha virt. eigenvalues -- 1.33236 1.38371 1.40363 1.40451 1.44344 Alpha virt. eigenvalues -- 1.45136 1.46736 1.48060 1.50563 1.55488 Alpha virt. eigenvalues -- 1.68823 1.69380 1.77475 1.77579 1.77863 Alpha virt. eigenvalues -- 1.81424 1.83151 1.84940 1.86912 1.90155 Alpha virt. eigenvalues -- 1.92013 1.92889 1.93901 1.97834 2.00945 Alpha virt. eigenvalues -- 2.03511 2.07418 2.10034 2.12258 2.14712 Alpha virt. eigenvalues -- 2.16576 2.19899 2.26049 2.30112 2.30565 Alpha virt. eigenvalues -- 2.31021 2.32511 2.37999 2.39499 2.48271 Alpha virt. eigenvalues -- 2.49456 2.60311 2.60977 2.63723 2.68732 Alpha virt. eigenvalues -- 2.69459 2.75263 2.77456 2.82336 2.88431 Alpha virt. eigenvalues -- 2.91742 2.98835 3.09079 3.17133 3.42533 Alpha virt. eigenvalues -- 3.86249 4.07362 4.10377 4.10959 4.19031 Alpha virt. eigenvalues -- 4.26483 4.31637 4.40768 4.50074 4.72707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231253 0.345044 -0.067742 0.006627 0.000239 0.007538 2 C 0.345044 4.616425 0.531905 -0.019361 -0.027539 -0.026062 3 C -0.067742 0.531905 5.013067 0.469931 -0.023182 -0.050116 4 C 0.006627 -0.019361 0.469931 5.024265 0.513697 -0.069017 5 C 0.000239 -0.027539 -0.023182 0.513697 4.923509 0.499584 6 C 0.007538 -0.026062 -0.050116 -0.069017 0.499584 5.033733 7 C -0.057245 0.554457 -0.022277 -0.050396 -0.017631 0.476296 8 H -0.009959 -0.042366 0.006132 0.000569 0.003399 -0.042290 9 H -0.000163 0.003535 0.000492 0.005415 -0.033972 0.354735 10 C 0.000001 0.000313 0.007798 -0.045456 0.299363 -0.035834 11 O 0.000000 0.000000 -0.000055 0.004512 -0.089658 0.000695 12 H 0.000000 0.000001 0.000002 -0.000277 0.011299 -0.000519 13 O 0.000000 -0.000010 0.000884 0.001427 -0.091926 0.004064 14 H -0.000154 0.003341 -0.039971 0.354154 -0.039586 0.005570 15 H -0.008295 -0.047772 0.358730 -0.041678 0.003582 0.000654 16 H 0.360839 -0.030699 0.003367 -0.000156 0.000011 0.000116 17 H 0.359604 -0.028474 -0.002826 0.000018 0.000022 -0.000178 18 H 0.357937 -0.026556 -0.002499 -0.000153 0.000043 -0.000204 7 8 9 10 11 12 1 C -0.057245 -0.009959 -0.000163 0.000001 0.000000 0.000000 2 C 0.554457 -0.042366 0.003535 0.000313 0.000000 0.000001 3 C -0.022277 0.006132 0.000492 0.007798 -0.000055 0.000002 4 C -0.050396 0.000569 0.005415 -0.045456 0.004512 -0.000277 5 C -0.017631 0.003399 -0.033972 0.299363 -0.089658 0.011299 6 C 0.476296 -0.042290 0.354735 -0.035834 0.000695 -0.000519 7 C 4.981003 0.354394 -0.041447 0.004971 0.000319 0.000010 8 H 0.354394 0.598826 -0.004968 -0.000134 -0.000002 0.000000 9 H -0.041447 -0.004968 0.559067 -0.010578 0.008667 -0.000276 10 C 0.004971 -0.000134 -0.010578 4.417882 0.275554 -0.009143 11 O 0.000319 -0.000002 0.008667 0.275554 8.261014 0.219329 12 H 0.000010 0.000000 -0.000276 -0.009143 0.219329 0.357381 13 O -0.000062 0.000000 0.000089 0.570943 -0.095843 0.011589 14 H 0.000480 0.000019 -0.000170 -0.009704 0.000307 -0.000031 15 H 0.005694 -0.000176 0.000018 -0.000170 0.000000 0.000000 16 H -0.002640 0.006598 -0.000007 0.000000 0.000000 0.000000 17 H 0.001893 0.000050 0.000002 0.000000 0.000000 0.000000 18 H -0.000872 0.000259 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000154 -0.008295 0.360839 0.359604 0.357937 2 C -0.000010 0.003341 -0.047772 -0.030699 -0.028474 -0.026556 3 C 0.000884 -0.039971 0.358730 0.003367 -0.002826 -0.002499 4 C 0.001427 0.354154 -0.041678 -0.000156 0.000018 -0.000153 5 C -0.091926 -0.039586 0.003582 0.000011 0.000022 0.000043 6 C 0.004064 0.005570 0.000654 0.000116 -0.000178 -0.000204 7 C -0.000062 0.000480 0.005694 -0.002640 0.001893 -0.000872 8 H 0.000000 0.000019 -0.000176 0.006598 0.000050 0.000259 9 H 0.000089 -0.000170 0.000018 -0.000007 0.000002 0.000002 10 C 0.570943 -0.009704 -0.000170 0.000000 0.000000 0.000000 11 O -0.095843 0.000307 0.000000 0.000000 0.000000 0.000000 12 H 0.011589 -0.000031 0.000000 0.000000 0.000000 0.000000 13 O 8.063204 0.012735 0.000000 0.000000 0.000000 0.000000 14 H 0.012735 0.554057 -0.004724 0.000002 -0.000003 0.000001 15 H 0.000000 -0.004724 0.598453 0.000022 0.003660 0.001043 16 H 0.000000 0.000002 0.000022 0.558277 -0.024889 -0.025954 17 H 0.000000 -0.000003 0.003660 -0.024889 0.561031 -0.028623 18 H 0.000000 0.000001 0.001043 -0.025954 -0.028623 0.559706 Mulliken charges: 1 1 C -0.525526 2 C 0.193817 3 C -0.183639 4 C -0.154119 5 C 0.068746 6 C -0.158766 7 C -0.186946 8 H 0.129651 9 H 0.159558 10 C 0.534194 11 O -0.584840 12 H 0.410636 13 O -0.477095 14 H 0.163676 15 H 0.130958 16 H 0.155114 17 H 0.158711 18 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045831 2 C 0.193817 3 C -0.052681 4 C 0.009556 5 C 0.068746 6 C 0.000792 7 C -0.057295 10 C 0.534194 11 O -0.174204 13 O -0.477095 Electronic spatial extent (au): = 1678.3153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8508 Y= -1.3093 Z= 0.0288 Tot= 2.2673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4081 YY= -56.3881 ZZ= -59.2596 XY= 5.9693 XZ= 0.1143 YZ= -0.0110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9438 YY= -1.0361 ZZ= -3.9077 XY= 5.9693 XZ= 0.1143 YZ= -0.0110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.9499 YYY= -1.8904 ZZZ= 0.6432 XYY= 5.4954 XXY= -23.2168 XXZ= 0.4243 XZZ= -9.7559 YZZ= 0.5656 YYZ= -0.5166 XYZ= 0.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1490.9514 YYYY= -381.5012 ZZZZ= -63.9880 XXXY= 98.6267 XXXZ= 0.9027 YYYX= 6.2793 YYYZ= -0.0146 ZZZX= 2.2085 ZZZY= 0.0232 XXYY= -355.8340 XXZZ= -287.6442 YYZZ= -82.6475 XXYZ= -0.2063 YYXZ= -1.9618 ZZXY= 1.8192 N-N= 4.832659083174D+02 E-N=-2.038182038732D+03 KE= 4.557234883680D+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 0.002062179 0.000666991 -0.016357474 2 6 0.001005017 -0.001072925 -0.000268854 3 6 0.000002753 0.000547135 0.000072710 4 6 -0.000179763 0.000235880 0.000197567 5 6 0.000360993 0.000072670 -0.000030870 6 6 -0.000095757 -0.000032865 -0.000332434 7 6 -0.000172109 0.000323643 0.000215990 8 1 -0.000049888 -0.000069135 -0.000001720 9 1 -0.000001819 0.000022425 -0.000021735 10 6 -0.000024241 -0.000397248 0.000066927 11 8 0.000032824 0.000119294 -0.000062632 12 1 -0.000017892 -0.000009830 0.000007782 13 8 0.000002114 0.000143487 -0.000006690 14 1 -0.000050730 -0.000138984 0.000004494 15 1 -0.000158563 -0.000189502 0.000013998 16 1 0.019480030 -0.005451780 0.004551564 17 1 -0.016325856 -0.015634068 0.006214271 18 1 -0.005869292 0.020864811 0.005737106 ------------------------------------------------------------------- Cartesian Forces: Max 0.020864811 RMS 0.005705506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023340228 RMS 0.004283674 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00631 0.00983 0.01374 0.01471 0.01745 Eigenvalues --- 0.02057 0.02096 0.02110 0.02131 0.02135 Eigenvalues --- 0.02145 0.02167 0.02221 0.07196 0.07280 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22964 Eigenvalues --- 0.23998 0.24993 0.25000 0.25000 0.25000 Eigenvalues --- 0.29984 0.30039 0.30750 0.31329 0.34163 Eigenvalues --- 0.35068 0.35124 0.35372 0.35456 0.41575 Eigenvalues --- 0.41910 0.45211 0.45327 0.46027 0.47168 Eigenvalues --- 0.52386 0.52942 0.97311 RFO step: Lambda=-5.01860912D-03 EMin= 6.30847678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01518211 RMS(Int)= 0.00018628 Iteration 2 RMS(Cart)= 0.00023491 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85389 -0.00015 0.00000 -0.00046 -0.00046 2.85343 R2 2.13192 -0.02053 0.00000 -0.06570 -0.06570 2.06621 R3 2.14585 -0.02334 0.00000 -0.07642 -0.07642 2.06943 R4 2.14696 -0.02231 0.00000 -0.07319 -0.07319 2.07377 R5 2.65414 -0.00004 0.00000 -0.00008 -0.00008 2.65406 R6 2.64738 0.00013 0.00000 0.00028 0.00028 2.64765 R7 2.62510 0.00010 0.00000 0.00021 0.00021 2.62532 R8 2.05565 -0.00015 0.00000 -0.00042 -0.00042 2.05523 R9 2.65057 -0.00025 0.00000 -0.00055 -0.00055 2.65002 R10 2.05075 -0.00004 0.00000 -0.00012 -0.00012 2.05063 R11 2.64618 0.00015 0.00000 0.00031 0.00031 2.64649 R12 2.80356 0.00001 0.00000 0.00002 0.00002 2.80359 R13 2.63329 -0.00028 0.00000 -0.00059 -0.00059 2.63270 R14 2.04941 -0.00001 0.00000 -0.00003 -0.00003 2.04939 R15 2.05474 0.00004 0.00000 0.00012 0.00012 2.05487 R16 2.57008 -0.00004 0.00000 -0.00008 -0.00008 2.57000 R17 2.29735 0.00000 0.00000 0.00000 0.00000 2.29735 R18 1.84232 0.00001 0.00000 0.00001 0.00001 1.84233 A1 1.93059 0.00319 0.00000 0.01945 0.01932 1.94991 A2 1.93313 0.00217 0.00000 0.01349 0.01338 1.94651 A3 1.92733 0.00207 0.00000 0.01216 0.01206 1.93939 A4 1.90069 -0.00269 0.00000 -0.01553 -0.01567 1.88503 A5 1.89313 -0.00285 0.00000 -0.01791 -0.01801 1.87512 A6 1.87763 -0.00221 0.00000 -0.01357 -0.01365 1.86398 A7 2.10332 0.00047 0.00000 0.00190 0.00189 2.10521 A8 2.11502 -0.00042 0.00000 -0.00159 -0.00160 2.11341 A9 2.06461 -0.00005 0.00000 -0.00014 -0.00015 2.06446 A10 2.11170 0.00002 0.00000 0.00010 0.00010 2.11179 A11 2.08461 -0.00008 0.00000 -0.00044 -0.00045 2.08416 A12 2.08685 0.00006 0.00000 0.00038 0.00037 2.08723 A13 2.09815 -0.00001 0.00000 -0.00004 -0.00005 2.09811 A14 2.11391 0.00004 0.00000 0.00023 0.00023 2.11414 A15 2.07110 -0.00003 0.00000 -0.00017 -0.00017 2.07094 A16 2.08315 0.00000 0.00000 -0.00005 -0.00005 2.08310 A17 2.06175 0.00006 0.00000 0.00027 0.00027 2.06202 A18 2.13829 -0.00006 0.00000 -0.00022 -0.00022 2.13807 A19 2.09394 0.00005 0.00000 0.00019 0.00019 2.09413 A20 2.08989 -0.00001 0.00000 0.00002 0.00002 2.08991 A21 2.09935 -0.00005 0.00000 -0.00021 -0.00021 2.09914 A22 2.11482 -0.00001 0.00000 -0.00005 -0.00005 2.11477 A23 2.08327 0.00003 0.00000 0.00019 0.00019 2.08346 A24 2.08508 -0.00002 0.00000 -0.00013 -0.00013 2.08495 A25 1.97476 -0.00008 0.00000 -0.00032 -0.00034 1.97442 A26 2.18370 0.00003 0.00000 0.00013 0.00011 2.18381 A27 2.12472 0.00006 0.00000 0.00022 0.00021 2.12493 A28 1.83988 0.00003 0.00000 0.00020 0.00020 1.84008 D1 -2.87725 -0.00002 0.00000 0.00340 0.00339 -2.87386 D2 0.28833 -0.00018 0.00000 -0.00499 -0.00500 0.28333 D3 -0.76809 0.00016 0.00000 0.00577 0.00580 -0.76230 D4 2.39749 0.00000 0.00000 -0.00261 -0.00259 2.39490 D5 1.31007 0.00012 0.00000 0.00526 0.00525 1.31532 D6 -1.80753 -0.00004 0.00000 -0.00312 -0.00314 -1.81067 D7 -3.11814 -0.00006 0.00000 -0.00354 -0.00355 -3.12169 D8 0.03094 -0.00019 0.00000 -0.00866 -0.00867 0.02228 D9 0.00015 0.00010 0.00000 0.00458 0.00458 0.00473 D10 -3.13396 -0.00004 0.00000 -0.00053 -0.00053 -3.13449 D11 3.11805 0.00007 0.00000 0.00350 0.00349 3.12154 D12 -0.02769 0.00013 0.00000 0.00593 0.00593 -0.02176 D13 -0.00008 -0.00010 0.00000 -0.00473 -0.00473 -0.00481 D14 3.13738 -0.00004 0.00000 -0.00230 -0.00230 3.13508 D15 -0.00016 -0.00003 0.00000 -0.00142 -0.00142 -0.00158 D16 -3.13497 -0.00013 0.00000 -0.00523 -0.00523 -3.14020 D17 3.13393 0.00011 0.00000 0.00370 0.00370 3.13764 D18 -0.00088 0.00000 0.00000 -0.00011 -0.00011 -0.00099 D19 0.00010 -0.00004 0.00000 -0.00171 -0.00170 -0.00160 D20 -3.13777 -0.00005 0.00000 -0.00199 -0.00199 -3.13976 D21 3.13507 0.00006 0.00000 0.00202 0.00201 3.13709 D22 -0.00279 0.00005 0.00000 0.00173 0.00173 -0.00107 D23 -0.00003 0.00004 0.00000 0.00156 0.00156 0.00153 D24 -3.13869 0.00003 0.00000 0.00132 0.00132 -3.13737 D25 3.13767 0.00005 0.00000 0.00186 0.00187 3.13953 D26 -0.00099 0.00004 0.00000 0.00163 0.00163 0.00063 D27 3.14150 -0.00008 0.00000 -0.00427 -0.00427 3.13724 D28 -0.00306 0.00010 0.00000 0.00506 0.00506 0.00200 D29 0.00376 -0.00009 0.00000 -0.00457 -0.00457 -0.00080 D30 -3.14080 0.00009 0.00000 0.00476 0.00476 -3.13604 D31 0.00002 0.00004 0.00000 0.00171 0.00171 0.00173 D32 -3.13743 -0.00002 0.00000 -0.00072 -0.00073 -3.13815 D33 3.13866 0.00005 0.00000 0.00195 0.00195 3.14062 D34 0.00122 -0.00002 0.00000 -0.00048 -0.00048 0.00073 D35 3.14048 0.00008 0.00000 0.00417 0.00417 -3.13854 D36 0.00174 -0.00009 0.00000 -0.00480 -0.00480 -0.00306 Item Value Threshold Converged? Maximum Force 0.023340 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.079108 0.001800 NO RMS Displacement 0.015134 0.001200 NO Predicted change in Energy=-2.553167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000798 0.001261 0.000504 2 6 0 0.001483 -0.003039 1.510467 3 6 0 1.211189 0.000663 2.224001 4 6 0 1.222666 -0.026949 3.612938 5 6 0 0.016804 -0.057258 4.328133 6 6 0 -1.196425 -0.057425 3.628580 7 6 0 -1.197001 -0.029515 2.235695 8 1 0 -2.143989 -0.026622 1.701260 9 1 0 -2.132772 -0.076798 4.175385 10 6 0 0.082547 -0.083611 5.810035 11 8 0 -1.143197 -0.106426 6.398761 12 1 0 -0.969966 -0.119326 7.358077 13 8 0 1.106779 -0.079122 6.464917 14 1 0 2.156017 -0.022860 4.166456 15 1 0 2.152324 0.027785 1.679615 16 1 0 -0.982239 0.266466 -0.401923 17 1 0 0.732032 0.709398 -0.400414 18 1 0 0.261990 -0.986827 -0.398108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509971 0.000000 3 C 2.532361 1.404469 0.000000 4 C 3.814098 2.431510 1.389259 0.000000 5 C 4.328060 2.818229 2.420182 1.402329 0.000000 6 C 3.820459 2.433997 2.787978 2.419334 1.400463 7 C 2.535336 1.401079 2.408408 2.784169 2.419171 8 H 2.736168 2.154068 3.395765 3.871548 3.401533 9 H 4.688394 3.415007 3.872464 3.402616 2.155084 10 C 5.810749 4.301086 3.760396 2.475948 1.483594 11 O 6.500336 5.021593 4.794082 3.655740 2.373925 12 H 7.422110 5.928894 5.579478 4.340765 3.187183 13 O 6.559103 5.076814 4.242951 2.854809 2.398827 14 H 4.691225 3.420042 2.160182 1.085146 2.145590 15 H 2.730577 2.157702 1.087579 2.145926 3.403282 16 H 1.093393 2.167390 3.431801 4.589860 4.845236 17 H 1.095095 2.166273 2.760336 4.109736 4.843394 18 H 1.097391 2.162952 2.958305 4.234708 4.823024 6 7 8 9 10 6 C 0.000000 7 C 1.393165 0.000000 8 H 2.147880 1.087389 0.000000 9 H 1.084489 2.154135 2.474659 0.000000 10 C 2.528873 3.796851 4.673622 2.753137 0.000000 11 O 2.771126 4.164124 4.803590 2.433832 1.359988 12 H 3.736879 5.128198 5.778106 3.388725 1.872297 13 O 3.653769 4.816242 5.767380 3.966945 1.215706 14 H 3.395493 3.869188 4.956537 4.289137 2.646568 15 H 3.875545 3.395658 4.296712 4.960026 4.621337 16 H 4.049165 2.662848 2.420525 4.732157 6.312270 17 H 4.532081 3.349065 3.637342 5.455561 6.294472 18 H 4.382348 3.159433 3.334377 5.242125 6.276068 11 12 13 14 15 11 O 0.000000 12 H 0.974917 0.000000 13 O 2.251114 2.261022 0.000000 14 H 3.984342 4.468504 2.527249 0.000000 15 H 5.757501 6.481919 4.899359 2.487360 0.000000 16 H 6.812802 7.769594 7.185884 5.549996 3.770313 17 H 7.100059 7.986099 6.920619 4.839446 2.609281 18 H 6.996219 7.901182 6.974146 5.035059 2.986592 16 17 18 16 H 0.000000 17 H 1.770570 0.000000 18 H 1.766031 1.760149 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623096 -0.036177 0.011435 2 6 0 2.113378 -0.016794 -0.008304 3 6 0 1.413543 1.200894 -0.008207 4 6 0 0.024556 1.227808 -0.002595 5 6 0 -0.704449 0.029867 0.001183 6 6 0 -0.018575 -1.191141 -0.002716 7 6 0 1.374486 -1.207197 -0.008426 8 1 0 1.898295 -2.160088 -0.014677 9 1 0 -0.576038 -2.121383 -0.003806 10 6 0 -2.185757 0.112111 0.004735 11 8 0 -2.788419 -1.107053 0.002788 12 1 0 -3.745825 -0.923107 0.002568 13 8 0 -2.829009 1.143695 0.002654 14 1 0 -0.518372 2.167367 -0.003801 15 1 0 1.968766 2.136046 -0.014843 16 1 0 4.018755 -1.018774 -0.259610 17 1 0 4.043503 0.700749 -0.680975 18 1 0 4.008676 0.209830 1.008970 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7950034 0.7830805 0.6517574 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6787969337 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000008 -0.000108 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140898167 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0094 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 0.000442409 -0.000129540 0.000007202 2 6 0.000269201 -0.000028473 -0.000085285 3 6 -0.000207428 0.000087918 -0.000318535 4 6 -0.000121268 -0.000053631 0.000172594 5 6 0.000194127 -0.000196459 -0.000039172 6 6 -0.000133223 -0.000060465 -0.000110460 7 6 -0.000085509 0.000036848 0.000050050 8 1 0.000009813 -0.000035760 0.000010065 9 1 0.000003538 0.000010123 0.000016228 10 6 -0.000014426 0.000906702 0.000014199 11 8 0.000018556 -0.000275963 0.000017619 12 1 -0.000006147 -0.000002448 -0.000001250 13 8 -0.000013627 -0.000355919 0.000003215 14 1 0.000006781 -0.000002251 -0.000000862 15 1 0.000018626 -0.000049398 -0.000001129 16 1 -0.000725009 0.000171310 0.000060598 17 1 0.000383242 0.000555637 0.000108862 18 1 -0.000039655 -0.000578230 0.000096063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906702 RMS 0.000236389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670882 RMS 0.000164548 Search for a local minimum. Step number 2 out of a maximum of 92 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= -2.52D-03 DEPred=-2.55D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9661D-01 Trust test= 9.87D-01 RLast= 1.32D-01 DXMaxT set to 3.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.00983 0.01378 0.01471 0.01745 Eigenvalues --- 0.02057 0.02096 0.02110 0.02131 0.02135 Eigenvalues --- 0.02145 0.02167 0.02221 0.07005 0.07130 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16179 0.22000 0.22964 Eigenvalues --- 0.23999 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.30003 0.30322 0.31218 0.31631 0.34163 Eigenvalues --- 0.35068 0.35124 0.35372 0.35456 0.41577 Eigenvalues --- 0.41910 0.45213 0.45327 0.46026 0.47169 Eigenvalues --- 0.52386 0.52942 0.97311 RFO step: Lambda=-2.37693043D-05 EMin= 6.30842061D-03 Quartic linear search produced a step of -0.02767. Iteration 1 RMS(Cart)= 0.00525324 RMS(Int)= 0.00004540 Iteration 2 RMS(Cart)= 0.00005539 RMS(Int)= 0.00002764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85343 -0.00027 0.00001 -0.00086 -0.00085 2.85258 R2 2.06621 0.00067 0.00182 -0.00025 0.00157 2.06779 R3 2.06943 0.00057 0.00211 -0.00090 0.00122 2.07065 R4 2.07377 0.00048 0.00203 -0.00110 0.00093 2.07470 R5 2.65406 -0.00028 0.00000 -0.00063 -0.00063 2.65344 R6 2.64765 0.00009 -0.00001 0.00020 0.00020 2.64785 R7 2.62532 0.00013 -0.00001 0.00027 0.00027 2.62559 R8 2.05523 0.00002 0.00001 0.00003 0.00004 2.05527 R9 2.65002 -0.00009 0.00002 -0.00022 -0.00020 2.64982 R10 2.05063 0.00001 0.00000 0.00001 0.00001 2.05064 R11 2.64649 0.00010 -0.00001 0.00024 0.00023 2.64672 R12 2.80359 0.00003 0.00000 0.00008 0.00008 2.80367 R13 2.63270 -0.00006 0.00002 -0.00014 -0.00012 2.63258 R14 2.04939 0.00000 0.00000 0.00001 0.00001 2.04940 R15 2.05487 -0.00001 0.00000 -0.00003 -0.00004 2.05483 R16 2.57000 0.00000 0.00000 -0.00001 0.00000 2.57000 R17 2.29735 -0.00001 0.00000 -0.00001 -0.00001 2.29734 R18 1.84233 0.00000 0.00000 0.00000 0.00000 1.84232 A1 1.94991 -0.00038 -0.00053 -0.00203 -0.00257 1.94734 A2 1.94651 -0.00031 -0.00037 -0.00110 -0.00147 1.94503 A3 1.93939 -0.00024 -0.00033 -0.00077 -0.00111 1.93829 A4 1.88503 0.00031 0.00043 0.00093 0.00136 1.88639 A5 1.87512 0.00025 0.00050 0.00030 0.00080 1.87593 A6 1.86398 0.00043 0.00038 0.00298 0.00336 1.86735 A7 2.10521 -0.00001 -0.00005 0.00005 -0.00001 2.10520 A8 2.11341 -0.00006 0.00004 -0.00027 -0.00022 2.11319 A9 2.06446 0.00007 0.00000 0.00024 0.00025 2.06471 A10 2.11179 -0.00003 0.00000 -0.00017 -0.00018 2.11162 A11 2.08416 0.00002 0.00001 0.00012 0.00013 2.08430 A12 2.08723 0.00001 -0.00001 0.00005 0.00004 2.08727 A13 2.09811 0.00002 0.00000 0.00009 0.00009 2.09820 A14 2.11414 -0.00002 -0.00001 -0.00007 -0.00008 2.11406 A15 2.07094 0.00000 0.00000 -0.00002 -0.00002 2.07092 A16 2.08310 0.00000 0.00000 0.00003 0.00003 2.08313 A17 2.06202 0.00000 -0.00001 0.00001 0.00000 2.06201 A18 2.13807 0.00000 0.00001 -0.00004 -0.00003 2.13804 A19 2.09413 -0.00005 -0.00001 -0.00016 -0.00017 2.09397 A20 2.08991 0.00001 0.00000 -0.00002 -0.00002 2.08989 A21 2.09914 0.00004 0.00001 0.00018 0.00018 2.09932 A22 2.11477 -0.00001 0.00000 -0.00003 -0.00003 2.11474 A23 2.08346 0.00001 -0.00001 0.00006 0.00005 2.08351 A24 2.08495 0.00000 0.00000 -0.00003 -0.00002 2.08493 A25 1.97442 0.00003 0.00001 0.00014 0.00001 1.97443 A26 2.18381 0.00001 0.00000 0.00009 -0.00006 2.18376 A27 2.12493 -0.00003 -0.00001 -0.00006 -0.00021 2.12472 A28 1.84008 0.00001 -0.00001 0.00006 0.00005 1.84013 D1 -2.87386 0.00001 -0.00009 0.00220 0.00210 -2.87176 D2 0.28333 -0.00001 0.00014 0.00049 0.00063 0.28396 D3 -0.76230 -0.00007 -0.00016 0.00119 0.00103 -0.76126 D4 2.39490 -0.00009 0.00007 -0.00052 -0.00045 2.39445 D5 1.31532 0.00011 -0.00015 0.00371 0.00357 1.31889 D6 -1.81067 0.00010 0.00009 0.00200 0.00209 -1.80858 D7 -3.12169 -0.00002 0.00010 -0.00165 -0.00155 -3.12324 D8 0.02228 -0.00004 0.00024 -0.00275 -0.00251 0.01977 D9 0.00473 -0.00001 -0.00013 0.00001 -0.00011 0.00462 D10 -3.13449 -0.00003 0.00001 -0.00109 -0.00107 -3.13556 D11 3.12154 0.00003 -0.00010 0.00169 0.00159 3.12313 D12 -0.02176 0.00003 -0.00016 0.00223 0.00207 -0.01970 D13 -0.00481 0.00001 0.00013 0.00002 0.00015 -0.00466 D14 3.13508 0.00002 0.00006 0.00056 0.00062 3.13570 D15 -0.00158 -0.00001 0.00004 -0.00062 -0.00058 -0.00216 D16 -3.14020 0.00000 0.00014 -0.00038 -0.00024 -3.14044 D17 3.13764 0.00001 -0.00010 0.00049 0.00038 3.13802 D18 -0.00099 0.00002 0.00000 0.00072 0.00073 -0.00026 D19 -0.00160 0.00003 0.00005 0.00118 0.00123 -0.00038 D20 -3.13976 0.00001 0.00006 0.00045 0.00051 -3.13925 D21 3.13709 0.00002 -0.00006 0.00095 0.00089 3.13798 D22 -0.00107 0.00000 -0.00005 0.00022 0.00017 -0.00089 D23 0.00153 -0.00003 -0.00004 -0.00115 -0.00119 0.00034 D24 -3.13737 -0.00001 -0.00004 -0.00042 -0.00046 -3.13783 D25 3.13953 -0.00001 -0.00005 -0.00038 -0.00044 3.13910 D26 0.00063 0.00000 -0.00004 0.00034 0.00029 0.00093 D27 3.13724 0.00023 0.00012 0.01577 0.01589 -3.13006 D28 0.00200 -0.00022 -0.00014 -0.01532 -0.01546 -0.01346 D29 -0.00080 0.00022 0.00013 0.01502 0.01514 0.01434 D30 -3.13604 -0.00024 -0.00013 -0.01607 -0.01620 3.13094 D31 0.00173 0.00001 -0.00005 0.00055 0.00050 0.00224 D32 -3.13815 0.00000 0.00002 0.00001 0.00003 -3.13812 D33 3.14062 -0.00001 -0.00005 -0.00018 -0.00023 3.14039 D34 0.00073 -0.00002 0.00001 -0.00072 -0.00070 0.00003 D35 -3.13854 -0.00022 -0.00012 -0.01507 -0.01518 3.12946 D36 -0.00306 0.00022 0.00013 0.01483 0.01496 0.01190 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.029414 0.001800 NO RMS Displacement 0.005254 0.001200 NO Predicted change in Energy=-1.453932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000312 -0.001364 0.000705 2 6 0 0.001963 -0.003926 1.510223 3 6 0 1.211385 0.000917 2.223581 4 6 0 1.222601 -0.023258 3.612725 5 6 0 0.016743 -0.050457 4.327844 6 6 0 -1.196545 -0.052527 3.628153 7 6 0 -1.196801 -0.028116 2.235267 8 1 0 -2.143660 -0.026646 1.700639 9 1 0 -2.132928 -0.069951 4.174975 10 6 0 0.082341 -0.072534 5.809866 11 8 0 -1.143129 -0.112459 6.398247 12 1 0 -0.969786 -0.134892 7.357366 13 8 0 1.106673 -0.082359 6.464523 14 1 0 2.155906 -0.018501 4.166329 15 1 0 2.152640 0.025288 1.679230 16 1 0 -0.983007 0.265651 -0.399722 17 1 0 0.733921 0.706572 -0.399763 18 1 0 0.259439 -0.991642 -0.395809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509522 0.000000 3 C 2.531677 1.404138 0.000000 4 C 3.813487 2.431223 1.389400 0.000000 5 C 4.327451 2.818044 2.420276 1.402223 0.000000 6 C 3.819943 2.434011 2.788154 2.419372 1.400585 7 C 2.534871 1.401182 2.408389 2.784047 2.419104 8 H 2.735755 2.154176 3.395667 3.871408 3.401488 9 H 4.687994 3.415117 3.872646 3.402628 2.155187 10 C 5.810185 4.300942 3.760529 2.475893 1.483637 11 O 6.499763 5.021533 4.794208 3.655648 2.373966 12 H 7.421467 5.928788 5.579579 4.340663 3.187220 13 O 6.558424 5.076576 4.243052 2.854765 2.398825 14 H 4.690628 3.419734 2.160270 1.085154 2.145490 15 H 2.730084 2.157505 1.087599 2.146097 3.403373 16 H 1.094225 2.165809 3.430329 4.587800 4.842448 17 H 1.095740 2.165321 2.758234 4.107496 4.841251 18 H 1.097882 2.162137 2.958476 4.234832 4.822617 6 7 8 9 10 6 C 0.000000 7 C 1.393099 0.000000 8 H 2.147792 1.087370 0.000000 9 H 1.084496 2.154194 2.474739 0.000000 10 C 2.528996 3.796832 4.673643 2.753233 0.000000 11 O 2.771258 4.164180 4.803744 2.434019 1.359986 12 H 3.737009 5.128238 5.778257 3.388912 1.872329 13 O 3.653861 4.816175 5.767354 3.967014 1.215701 14 H 3.395544 3.869074 4.956407 4.289151 2.646471 15 H 3.875744 3.395701 4.296667 4.960232 4.621457 16 H 4.046061 2.659920 2.417451 4.728932 6.309383 17 H 4.530677 3.348259 3.637275 5.454360 6.292143 18 H 4.381106 3.157781 3.331845 5.240706 6.275869 11 12 13 14 15 11 O 0.000000 12 H 0.974915 0.000000 13 O 2.250979 2.260887 0.000000 14 H 3.984208 4.468357 2.527185 0.000000 15 H 5.757620 6.482008 4.899456 2.487487 0.000000 16 H 6.810359 7.767433 7.183713 5.548184 3.769894 17 H 7.099794 7.986472 6.919522 4.837042 2.607513 18 H 6.992808 7.896628 6.971999 5.035543 2.987331 16 17 18 16 H 0.000000 17 H 1.772640 0.000000 18 H 1.767618 1.763258 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.622616 -0.036008 0.014796 2 6 0 2.113372 -0.016518 -0.006644 3 6 0 1.413801 1.200939 -0.007308 4 6 0 0.024660 1.227719 -0.005109 5 6 0 -0.704290 0.029863 -0.004788 6 6 0 -0.018381 -1.191269 -0.007165 7 6 0 1.374626 -1.207131 -0.009400 8 1 0 1.898550 -2.159942 -0.014521 9 1 0 -0.575886 -2.121489 -0.010478 10 6 0 -2.185646 0.112105 -0.005467 11 8 0 -2.788307 -1.106969 0.009342 12 1 0 -3.745657 -0.922978 0.018727 13 8 0 -2.828840 1.143644 0.007092 14 1 0 -0.518287 2.167274 -0.006689 15 1 0 1.969001 2.136146 -0.010916 16 1 0 4.016228 -1.019754 -0.258411 17 1 0 4.042619 0.702507 -0.677184 18 1 0 4.006061 0.206633 1.014516 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7947802 0.7832023 0.6518515 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6955990978 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000004 0.000005 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140875342 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0094 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 0.000061564 -0.000017698 -0.000185352 2 6 0.000108384 0.000095259 0.000117278 3 6 -0.000070916 -0.000066931 -0.000067696 4 6 -0.000042238 0.000099485 0.000103007 5 6 0.000089629 0.000908626 -0.000004856 6 6 -0.000065546 0.000107008 -0.000071717 7 6 -0.000036961 -0.000095356 0.000094796 8 1 0.000001312 -0.000018869 -0.000007377 9 1 0.000005610 0.000024851 0.000008822 10 6 0.000037201 -0.003308953 -0.000070225 11 8 -0.000042497 0.001001217 0.000024981 12 1 0.000002662 0.000004061 -0.000004329 13 8 0.000009884 0.001274898 0.000040297 14 1 0.000002822 0.000012982 0.000001381 15 1 0.000008116 -0.000017907 0.000009963 16 1 -0.000126292 0.000038375 -0.000007158 17 1 0.000067537 0.000085906 0.000025888 18 1 -0.000010270 -0.000126953 -0.000007704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308953 RMS 0.000520311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825596 RMS 0.000221706 Search for a local minimum. Step number 3 out of a maximum of 92 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= 2.28D-05 DEPred=-1.45D-05 R=-1.57D+00 Trust test=-1.57D+00 RLast= 3.89D-02 DXMaxT set to 1.98D-01 ITU= -1 1 0 Eigenvalues --- 0.00628 0.00983 0.01464 0.01739 0.02040 Eigenvalues --- 0.02093 0.02110 0.02129 0.02132 0.02144 Eigenvalues --- 0.02166 0.02220 0.06611 0.06905 0.07043 Eigenvalues --- 0.14900 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.21993 0.22965 Eigenvalues --- 0.23990 0.24985 0.24997 0.25000 0.25000 Eigenvalues --- 0.29995 0.30294 0.31258 0.31446 0.34160 Eigenvalues --- 0.35068 0.35123 0.35372 0.35456 0.41525 Eigenvalues --- 0.41868 0.45095 0.45327 0.45834 0.47135 Eigenvalues --- 0.52386 0.52942 0.97312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54327371D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27709 0.72291 Iteration 1 RMS(Cart)= 0.00433746 RMS(Int)= 0.00002301 Iteration 2 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85258 0.00017 0.00061 -0.00061 0.00001 2.85259 R2 2.06779 0.00013 -0.00114 0.00168 0.00054 2.06833 R3 2.07065 0.00009 -0.00088 0.00137 0.00049 2.07114 R4 2.07470 0.00011 -0.00067 0.00113 0.00046 2.07515 R5 2.65344 -0.00004 0.00045 -0.00057 -0.00012 2.65332 R6 2.64785 0.00007 -0.00014 0.00021 0.00007 2.64792 R7 2.62559 0.00007 -0.00019 0.00027 0.00008 2.62566 R8 2.05527 0.00000 -0.00003 0.00004 0.00001 2.05527 R9 2.64982 -0.00007 0.00015 -0.00021 -0.00007 2.64975 R10 2.05064 0.00000 -0.00001 0.00001 0.00000 2.05065 R11 2.64672 0.00005 -0.00017 0.00023 0.00006 2.64679 R12 2.80367 0.00001 -0.00006 0.00008 0.00002 2.80369 R13 2.63258 -0.00004 0.00009 -0.00013 -0.00004 2.63254 R14 2.04940 0.00000 -0.00001 0.00001 0.00000 2.04940 R15 2.05483 0.00000 0.00003 -0.00003 0.00000 2.05483 R16 2.57000 0.00001 0.00000 0.00000 0.00001 2.57001 R17 2.29734 0.00002 0.00001 0.00000 0.00000 2.29735 R18 1.84232 0.00000 0.00000 0.00000 0.00000 1.84232 A1 1.94734 -0.00005 0.00186 -0.00245 -0.00059 1.94675 A2 1.94503 -0.00007 0.00106 -0.00146 -0.00040 1.94464 A3 1.93829 -0.00002 0.00080 -0.00106 -0.00025 1.93803 A4 1.88639 0.00005 -0.00098 0.00132 0.00034 1.88673 A5 1.87593 0.00003 -0.00058 0.00082 0.00025 1.87617 A6 1.86735 0.00007 -0.00243 0.00318 0.00075 1.86810 A7 2.10520 0.00004 0.00000 0.00002 0.00003 2.10523 A8 2.11319 -0.00001 0.00016 -0.00020 -0.00004 2.11315 A9 2.06471 -0.00003 -0.00018 0.00019 0.00001 2.06472 A10 2.11162 0.00002 0.00013 -0.00013 -0.00001 2.11161 A11 2.08430 0.00000 -0.00010 0.00013 0.00003 2.08433 A12 2.08727 -0.00002 -0.00003 0.00001 -0.00003 2.08725 A13 2.09820 0.00000 -0.00007 0.00007 0.00001 2.09821 A14 2.11406 0.00000 0.00005 -0.00007 -0.00001 2.11405 A15 2.07092 0.00000 0.00001 -0.00001 0.00000 2.07092 A16 2.08313 0.00000 -0.00003 0.00003 0.00001 2.08314 A17 2.06201 0.00000 0.00000 0.00000 0.00000 2.06202 A18 2.13804 -0.00001 0.00002 -0.00003 -0.00001 2.13803 A19 2.09397 0.00000 0.00012 -0.00015 -0.00003 2.09393 A20 2.08989 -0.00001 0.00001 -0.00003 -0.00002 2.08987 A21 2.09932 0.00001 -0.00013 0.00018 0.00005 2.09938 A22 2.11474 0.00001 0.00002 -0.00001 0.00001 2.11476 A23 2.08351 -0.00001 -0.00004 0.00003 -0.00001 2.08350 A24 2.08493 0.00000 0.00002 -0.00002 0.00000 2.08493 A25 1.97443 0.00001 0.00000 0.00010 0.00011 1.97453 A26 2.18376 0.00001 0.00004 0.00004 0.00010 2.18385 A27 2.12472 0.00001 0.00015 -0.00009 0.00007 2.12480 A28 1.84013 -0.00001 -0.00004 0.00003 -0.00001 1.84012 D1 -2.87176 0.00000 -0.00152 0.00192 0.00040 -2.87136 D2 0.28396 0.00002 -0.00045 0.00116 0.00071 0.28466 D3 -0.76126 -0.00001 -0.00075 0.00089 0.00015 -0.76112 D4 2.39445 0.00000 0.00032 0.00013 0.00045 2.39491 D5 1.31889 0.00002 -0.00258 0.00324 0.00066 1.31955 D6 -1.80858 0.00003 -0.00151 0.00248 0.00097 -1.80761 D7 -3.12324 0.00000 0.00112 -0.00118 -0.00006 -3.12330 D8 0.01977 0.00000 0.00181 -0.00185 -0.00003 0.01974 D9 0.00462 -0.00001 0.00008 -0.00044 -0.00036 0.00426 D10 -3.13556 -0.00001 0.00078 -0.00111 -0.00033 -3.13589 D11 3.12313 0.00000 -0.00115 0.00125 0.00010 3.12323 D12 -0.01970 0.00000 -0.00149 0.00155 0.00005 -0.01964 D13 -0.00466 0.00001 -0.00011 0.00051 0.00040 -0.00426 D14 3.13570 0.00001 -0.00045 0.00080 0.00035 3.13605 D15 -0.00216 0.00003 0.00042 -0.00011 0.00030 -0.00186 D16 -3.14044 0.00000 0.00017 -0.00007 0.00010 -3.14034 D17 3.13802 0.00003 -0.00028 0.00055 0.00028 3.13829 D18 -0.00026 0.00000 -0.00052 0.00059 0.00007 -0.00019 D19 -0.00038 -0.00004 -0.00089 0.00061 -0.00027 -0.00065 D20 -3.13925 -0.00005 -0.00037 -0.00010 -0.00047 -3.13972 D21 3.13798 -0.00002 -0.00065 0.00057 -0.00007 3.13791 D22 -0.00089 -0.00002 -0.00013 -0.00014 -0.00027 -0.00116 D23 0.00034 0.00005 0.00086 -0.00055 0.00031 0.00065 D24 -3.13783 0.00002 0.00033 -0.00026 0.00007 -3.13776 D25 3.13910 0.00005 0.00032 0.00020 0.00052 3.13961 D26 0.00093 0.00002 -0.00021 0.00049 0.00028 0.00120 D27 -3.13006 -0.00081 -0.01148 -0.00066 -0.01215 3.14098 D28 -0.01346 0.00083 0.01117 0.00140 0.01257 -0.00088 D29 0.01434 -0.00081 -0.01095 -0.00140 -0.01235 0.00199 D30 3.13094 0.00082 0.01171 0.00066 0.01237 -3.13987 D31 0.00224 -0.00003 -0.00036 -0.00001 -0.00038 0.00186 D32 -3.13812 -0.00003 -0.00002 -0.00031 -0.00033 -3.13846 D33 3.14039 0.00000 0.00017 -0.00031 -0.00014 3.14025 D34 0.00003 0.00000 0.00051 -0.00060 -0.00009 -0.00007 D35 3.12946 0.00079 0.01098 0.00094 0.01191 3.14138 D36 0.01190 -0.00078 -0.01082 -0.00104 -0.01186 0.00005 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.024392 0.001800 NO RMS Displacement 0.004338 0.001200 NO Predicted change in Energy=-2.980826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000258 0.001234 0.000648 2 6 0 0.002059 -0.003930 1.510163 3 6 0 1.211423 0.000262 2.223497 4 6 0 1.222639 -0.026232 3.612641 5 6 0 0.016830 -0.055535 4.327688 6 6 0 -1.196492 -0.057011 3.627986 7 6 0 -1.196728 -0.030313 2.235164 8 1 0 -2.143572 -0.028714 1.700513 9 1 0 -2.132851 -0.075985 4.174801 10 6 0 0.082442 -0.080661 5.809670 11 8 0 -1.143241 -0.107253 6.398368 12 1 0 -0.970005 -0.121984 7.357653 13 8 0 1.106633 -0.078828 6.464622 14 1 0 2.155945 -0.021893 4.166251 15 1 0 2.152688 0.025990 1.679218 16 1 0 -0.983472 0.268993 -0.398792 17 1 0 0.734019 0.710380 -0.398306 18 1 0 0.259385 -0.988722 -0.397406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509525 0.000000 3 C 2.531646 1.404074 0.000000 4 C 3.813492 2.431199 1.389441 0.000000 5 C 4.327446 2.818036 2.420286 1.402186 0.000000 6 C 3.819941 2.434033 2.788176 2.419376 1.400619 7 C 2.534876 1.401219 2.408373 2.784025 2.419094 8 H 2.735733 2.154201 3.395636 3.871384 3.401485 9 H 4.688013 3.415162 3.872669 3.402618 2.155207 10 C 5.810188 4.300943 3.760556 2.475874 1.483647 11 O 6.499923 5.021647 4.794324 3.655712 2.374059 12 H 7.421666 5.928912 5.579707 4.340735 3.187311 13 O 6.558550 5.076649 4.243156 2.854825 2.398896 14 H 4.690629 3.419701 2.160302 1.085156 2.145462 15 H 2.730089 2.157471 1.087604 2.146122 3.403370 16 H 1.094512 2.165610 3.430186 4.587556 4.842058 17 H 1.095999 2.165238 2.757905 4.107194 4.841075 18 H 1.098123 2.162140 2.958648 4.234940 4.822466 6 7 8 9 10 6 C 0.000000 7 C 1.393078 0.000000 8 H 2.147769 1.087367 0.000000 9 H 1.084497 2.154206 2.474763 0.000000 10 C 2.529027 3.796828 4.673650 2.753242 0.000000 11 O 2.771349 4.164258 4.803818 2.434040 1.359989 12 H 3.737103 5.128324 5.778339 3.388934 1.872326 13 O 3.653952 4.816238 5.767416 3.967057 1.215703 14 H 3.395556 3.869055 4.956386 4.289146 2.646450 15 H 3.875770 3.395708 4.296661 4.960260 4.621464 16 H 4.045565 2.659471 2.416929 4.728407 6.308996 17 H 4.530650 3.348369 3.637559 5.454413 6.292000 18 H 4.380804 3.157410 3.331229 5.240320 6.275642 11 12 13 14 15 11 O 0.000000 12 H 0.974914 0.000000 13 O 2.251029 2.260927 0.000000 14 H 3.984252 4.468404 2.527213 0.000000 15 H 5.757714 6.482109 4.899522 2.487496 0.000000 16 H 6.809439 7.766305 7.183033 5.547988 3.769970 17 H 7.098408 7.984450 6.918199 4.836660 2.607129 18 H 6.994776 7.899594 6.973749 5.035739 2.987742 16 17 18 16 H 0.000000 17 H 1.773301 0.000000 18 H 1.768203 1.764150 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.622684 -0.035981 0.011155 2 6 0 2.113400 -0.016464 -0.007500 3 6 0 1.413856 1.200936 -0.007427 4 6 0 0.024680 1.227704 -0.002740 5 6 0 -0.704246 0.029878 -0.000227 6 6 0 -0.018333 -1.191289 -0.003281 7 6 0 1.374647 -1.207118 -0.007972 8 1 0 1.898583 -2.159920 -0.013285 9 1 0 -0.575868 -2.121497 -0.004975 10 6 0 -2.185610 0.112113 0.002324 11 8 0 -2.788391 -1.106994 0.003868 12 1 0 -3.745782 -0.922997 0.005666 13 8 0 -2.828901 1.143670 0.003299 14 1 0 -0.518269 2.167262 -0.003837 15 1 0 1.969018 2.136164 -0.012462 16 1 0 4.015269 -1.020230 -0.262866 17 1 0 4.041118 0.702605 -0.682110 18 1 0 4.007797 0.206534 1.010529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7948140 0.7831883 0.6518364 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6913256439 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000008 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140904863 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0094 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 -0.000004289 0.000012639 -0.000241943 2 6 0.000074026 0.000036734 0.000132253 3 6 -0.000040019 -0.000001301 -0.000020723 4 6 -0.000023478 -0.000008065 0.000075467 5 6 0.000071359 -0.000018065 0.000001204 6 6 -0.000043841 -0.000001716 -0.000059295 7 6 -0.000025740 -0.000014853 0.000088491 8 1 -0.000001056 0.000002363 -0.000008450 9 1 0.000005211 0.000002254 0.000005489 10 6 -0.000002220 0.000030841 0.000008727 11 8 -0.000007822 -0.000006429 -0.000013881 12 1 0.000002369 0.000000123 -0.000003909 13 8 0.000003953 -0.000012268 -0.000004069 14 1 0.000002050 0.000003122 0.000000315 15 1 0.000005098 0.000001976 0.000011574 16 1 0.000070493 -0.000009947 -0.000001409 17 1 -0.000059663 -0.000067907 0.000029177 18 1 -0.000026432 0.000050500 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241943 RMS 0.000049093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213264 RMS 0.000031319 Search for a local minimum. Step number 4 out of a maximum of 92 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= -2.95D-05 DEPred=-2.98D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 3.3350D-01 8.9986D-02 Trust test= 9.90D-01 RLast= 3.00D-02 DXMaxT set to 1.98D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00616 0.00983 0.01468 0.01743 0.02039 Eigenvalues --- 0.02093 0.02110 0.02129 0.02131 0.02143 Eigenvalues --- 0.02165 0.02220 0.06676 0.06850 0.07050 Eigenvalues --- 0.14878 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.21997 0.22974 Eigenvalues --- 0.24007 0.24968 0.25000 0.25000 0.25007 Eigenvalues --- 0.29891 0.30147 0.30598 0.34118 0.34622 Eigenvalues --- 0.35070 0.35132 0.35372 0.35456 0.41627 Eigenvalues --- 0.41821 0.44960 0.45328 0.45626 0.47108 Eigenvalues --- 0.52386 0.52942 0.97312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.43252293D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90123 0.02618 0.07259 Iteration 1 RMS(Cart)= 0.00048752 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85259 0.00021 0.00006 0.00055 0.00061 2.85320 R2 2.06833 -0.00006 -0.00017 0.00002 -0.00015 2.06818 R3 2.07114 -0.00010 -0.00014 -0.00011 -0.00025 2.07089 R4 2.07515 -0.00005 -0.00011 -0.00001 -0.00012 2.07503 R5 2.65332 0.00000 0.00006 -0.00006 0.00000 2.65331 R6 2.64792 0.00005 -0.00002 0.00014 0.00011 2.64803 R7 2.62566 0.00004 -0.00003 0.00012 0.00009 2.62575 R8 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R9 2.64975 -0.00005 0.00002 -0.00013 -0.00011 2.64964 R10 2.05065 0.00000 0.00000 0.00001 0.00001 2.05065 R11 2.64679 0.00004 -0.00002 0.00010 0.00008 2.64686 R12 2.80369 -0.00001 -0.00001 -0.00003 -0.00003 2.80365 R13 2.63254 -0.00003 0.00001 -0.00008 -0.00007 2.63247 R14 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R15 2.05483 0.00001 0.00000 0.00001 0.00001 2.05484 R16 2.57001 0.00000 0.00000 -0.00001 -0.00001 2.57000 R17 2.29735 0.00000 0.00000 0.00000 0.00000 2.29735 R18 1.84232 0.00000 0.00000 -0.00001 0.00000 1.84232 A1 1.94675 0.00003 0.00024 -0.00012 0.00013 1.94688 A2 1.94464 0.00000 0.00015 -0.00020 -0.00005 1.94458 A3 1.93803 0.00002 0.00011 -0.00001 0.00010 1.93813 A4 1.88673 -0.00002 -0.00013 0.00006 -0.00008 1.88665 A5 1.87617 -0.00003 -0.00008 -0.00003 -0.00011 1.87606 A6 1.86810 -0.00001 -0.00032 0.00032 0.00000 1.86810 A7 2.10523 0.00004 0.00000 0.00014 0.00014 2.10537 A8 2.11315 0.00000 0.00002 -0.00004 -0.00002 2.11313 A9 2.06472 -0.00004 -0.00002 -0.00011 -0.00013 2.06459 A10 2.11161 0.00002 0.00001 0.00008 0.00009 2.11170 A11 2.08433 0.00000 -0.00001 0.00004 0.00002 2.08435 A12 2.08725 -0.00002 0.00000 -0.00011 -0.00012 2.08713 A13 2.09821 -0.00001 -0.00001 -0.00003 -0.00003 2.09817 A14 2.11405 0.00000 0.00001 0.00000 0.00001 2.11406 A15 2.07092 0.00001 0.00000 0.00003 0.00003 2.07095 A16 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 A17 2.06202 0.00000 0.00000 0.00002 0.00002 2.06204 A18 2.13803 -0.00001 0.00000 -0.00003 -0.00003 2.13800 A19 2.09393 0.00000 0.00002 -0.00001 0.00001 2.09394 A20 2.08987 -0.00001 0.00000 -0.00006 -0.00005 2.08982 A21 2.09938 0.00001 -0.00002 0.00007 0.00005 2.09942 A22 2.11476 0.00001 0.00000 0.00006 0.00006 2.11481 A23 2.08350 -0.00001 0.00000 -0.00006 -0.00006 2.08344 A24 2.08493 0.00000 0.00000 0.00000 0.00001 2.08493 A25 1.97453 -0.00002 -0.00001 -0.00005 -0.00006 1.97447 A26 2.18385 0.00000 -0.00001 0.00001 0.00001 2.18386 A27 2.12480 0.00002 0.00001 0.00005 0.00006 2.12485 A28 1.84012 -0.00001 0.00000 -0.00004 -0.00005 1.84007 D1 -2.87136 0.00001 -0.00019 0.00130 0.00111 -2.87025 D2 0.28466 0.00001 -0.00012 0.00160 0.00148 0.28614 D3 -0.76112 0.00001 -0.00009 0.00116 0.00107 -0.76005 D4 2.39491 0.00001 -0.00001 0.00145 0.00144 2.39634 D5 1.31955 0.00000 -0.00032 0.00142 0.00110 1.32065 D6 -1.80761 0.00001 -0.00025 0.00172 0.00147 -1.80614 D7 -3.12330 0.00000 0.00012 0.00010 0.00022 -3.12308 D8 0.01974 0.00001 0.00019 0.00014 0.00033 0.02006 D9 0.00426 0.00000 0.00004 -0.00018 -0.00014 0.00412 D10 -3.13589 0.00000 0.00011 -0.00014 -0.00003 -3.13592 D11 3.12323 0.00000 -0.00013 -0.00013 -0.00025 3.12297 D12 -0.01964 0.00000 -0.00016 -0.00008 -0.00023 -0.01988 D13 -0.00426 0.00000 -0.00005 0.00016 0.00011 -0.00416 D14 3.13605 0.00000 -0.00008 0.00020 0.00012 3.13618 D15 -0.00186 0.00000 0.00001 0.00007 0.00009 -0.00177 D16 -3.14034 0.00000 0.00001 0.00019 0.00020 -3.14014 D17 3.13829 0.00000 -0.00006 0.00004 -0.00002 3.13827 D18 -0.00019 0.00000 -0.00006 0.00016 0.00010 -0.00009 D19 -0.00065 0.00000 -0.00006 0.00006 0.00000 -0.00065 D20 -3.13972 0.00000 0.00001 0.00013 0.00014 -3.13958 D21 3.13791 0.00000 -0.00006 -0.00006 -0.00011 3.13780 D22 -0.00116 0.00000 0.00001 0.00002 0.00003 -0.00113 D23 0.00065 0.00000 0.00006 -0.00009 -0.00003 0.00062 D24 -3.13776 0.00000 0.00003 0.00000 0.00003 -3.13773 D25 3.13961 0.00000 -0.00002 -0.00016 -0.00018 3.13943 D26 0.00120 0.00000 -0.00005 -0.00007 -0.00012 0.00108 D27 3.14098 0.00000 0.00005 -0.00013 -0.00008 3.14090 D28 -0.00088 -0.00001 -0.00012 -0.00013 -0.00025 -0.00114 D29 0.00199 0.00001 0.00012 -0.00005 0.00007 0.00206 D30 -3.13987 -0.00001 -0.00005 -0.00006 -0.00010 -3.13998 D31 0.00186 0.00000 0.00000 -0.00002 -0.00002 0.00183 D32 -3.13846 0.00000 0.00003 -0.00007 -0.00004 -3.13850 D33 3.14025 0.00000 0.00003 -0.00011 -0.00008 3.14016 D34 -0.00007 0.00000 0.00006 -0.00016 -0.00010 -0.00017 D35 3.14138 -0.00001 -0.00007 -0.00001 -0.00009 3.14129 D36 0.00005 0.00001 0.00009 -0.00001 0.00008 0.00013 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002380 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.570968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000311 0.001210 0.000344 2 6 0 0.002109 -0.003748 1.510182 3 6 0 1.211420 0.000461 2.223604 4 6 0 1.222666 -0.026108 3.612794 5 6 0 0.016900 -0.055611 4.327791 6 6 0 -1.196451 -0.057211 3.628059 7 6 0 -1.196687 -0.030400 2.235276 8 1 0 -2.143532 -0.028938 1.700613 9 1 0 -2.132781 -0.076315 4.174915 10 6 0 0.082460 -0.080621 5.809760 11 8 0 -1.143274 -0.107324 6.398336 12 1 0 -0.970086 -0.122044 7.357628 13 8 0 1.106625 -0.078783 6.464754 14 1 0 2.155979 -0.021566 4.166396 15 1 0 2.152734 0.026364 1.679419 16 1 0 -0.983118 0.270038 -0.399166 17 1 0 0.734665 0.709398 -0.398660 18 1 0 0.258126 -0.989006 -0.397667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509848 0.000000 3 C 2.532030 1.404074 0.000000 4 C 3.813950 2.431304 1.389490 0.000000 5 C 4.327855 2.818125 2.420254 1.402128 0.000000 6 C 3.820273 2.434093 2.788130 2.419365 1.400660 7 C 2.535200 1.401279 2.408334 2.784034 2.419101 8 H 2.735913 2.154222 3.395599 3.871399 3.401506 9 H 4.688335 3.415234 3.872621 3.402576 2.155209 10 C 5.810583 4.301016 3.760538 2.475824 1.483629 11 O 6.500189 5.021621 4.794225 3.655614 2.373991 12 H 7.421946 5.928894 5.579622 4.340639 3.187235 13 O 6.558987 5.076748 4.243185 2.854806 2.398885 14 H 4.691066 3.419788 2.160352 1.085159 2.145429 15 H 2.730481 2.157483 1.087603 2.146094 3.403290 16 H 1.094434 2.165927 3.430392 4.587919 4.842541 17 H 1.095866 2.165385 2.757925 4.107417 4.841463 18 H 1.098058 2.162444 2.959540 4.235718 4.822797 6 7 8 9 10 6 C 0.000000 7 C 1.393042 0.000000 8 H 2.147746 1.087374 0.000000 9 H 1.084495 2.154200 2.474779 0.000000 10 C 2.529027 3.796798 4.673629 2.753185 0.000000 11 O 2.771240 4.164113 4.803672 2.433862 1.359985 12 H 3.736994 5.128181 5.778189 3.388748 1.872288 13 O 3.653965 4.816230 5.767413 3.967004 1.215704 14 H 3.395566 3.869067 4.956404 4.289118 2.646435 15 H 3.875723 3.395706 4.296674 4.960210 4.621385 16 H 4.046127 2.660105 2.417647 4.729048 6.309452 17 H 4.531155 3.348886 3.638146 5.455014 6.292375 18 H 4.380697 3.157182 3.330536 5.240033 6.276000 11 12 13 14 15 11 O 0.000000 12 H 0.974911 0.000000 13 O 2.251061 2.260934 0.000000 14 H 3.984217 4.468371 2.527225 0.000000 15 H 5.757580 6.481982 4.899473 2.487442 0.000000 16 H 6.809852 7.766707 7.183460 5.548272 3.770074 17 H 7.098791 7.984827 6.918528 4.836753 2.606888 18 H 6.994780 7.899666 6.974330 5.036711 2.989114 16 17 18 16 H 0.000000 17 H 1.773081 0.000000 18 H 1.768016 1.763992 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623021 -0.036010 0.011215 2 6 0 2.113418 -0.016398 -0.007658 3 6 0 1.413774 1.200943 -0.007476 4 6 0 0.024550 1.227725 -0.002721 5 6 0 -0.704316 0.029931 -0.000145 6 6 0 -0.018363 -1.191260 -0.003204 7 6 0 1.374581 -1.207071 -0.008001 8 1 0 1.898537 -2.159869 -0.013278 9 1 0 -0.575929 -2.121446 -0.004876 10 6 0 -2.185666 0.112099 0.002288 11 8 0 -2.788315 -1.107069 0.003805 12 1 0 -3.745715 -0.923129 0.005605 13 8 0 -2.829010 1.143624 0.003366 14 1 0 -0.518398 2.167287 -0.003921 15 1 0 1.968835 2.136229 -0.012578 16 1 0 4.015711 -1.019805 -0.263974 17 1 0 4.041494 0.703344 -0.680998 18 1 0 4.008063 0.205189 1.010863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7948367 0.7831399 0.6518033 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6833152527 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000000 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=98503703. 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) = -460.140905067 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0094 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 -0.000003861 0.000005005 -0.000040817 2 6 0.000044327 -0.000005870 0.000031586 3 6 -0.000022865 0.000012279 -0.000036720 4 6 -0.000016599 -0.000000597 0.000029537 5 6 0.000035014 -0.000002881 -0.000002942 6 6 -0.000020931 0.000002901 -0.000034974 7 6 -0.000015295 -0.000011231 0.000026941 8 1 -0.000000492 0.000004024 -0.000003613 9 1 0.000002022 0.000000544 0.000000662 10 6 -0.000001463 0.000001683 -0.000000953 11 8 0.000001783 0.000000308 0.000002951 12 1 -0.000003703 -0.000000139 0.000002362 13 8 -0.000005783 -0.000002276 0.000000393 14 1 0.000001265 -0.000002456 -0.000004160 15 1 0.000004322 0.000000533 0.000004947 16 1 0.000014223 0.000005377 0.000007322 17 1 0.000000265 -0.000014717 0.000007875 18 1 -0.000012229 0.000007514 0.000009604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044327 RMS 0.000015463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026529 RMS 0.000007257 Search for a local minimum. Step number 5 out of a maximum of 92 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= -2.03D-07 DEPred=-1.57D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.35D-03 DXMaxT set to 1.98D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00364 0.00983 0.01494 0.01744 0.02035 Eigenvalues --- 0.02093 0.02112 0.02129 0.02133 0.02146 Eigenvalues --- 0.02171 0.02220 0.06678 0.06818 0.07058 Eigenvalues --- 0.14656 0.15905 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16265 0.22008 0.23150 Eigenvalues --- 0.24168 0.24744 0.24999 0.25000 0.25159 Eigenvalues --- 0.30010 0.30286 0.31514 0.33979 0.35054 Eigenvalues --- 0.35119 0.35362 0.35451 0.36744 0.41692 Eigenvalues --- 0.43000 0.44457 0.45332 0.45942 0.47369 Eigenvalues --- 0.52409 0.52973 0.97331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.61456333D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52592 -0.49216 -0.00846 -0.02530 Iteration 1 RMS(Cart)= 0.00097291 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85320 0.00002 0.00030 0.00002 0.00032 2.85352 R2 2.06818 -0.00001 -0.00002 -0.00007 -0.00009 2.06809 R3 2.07089 -0.00001 -0.00008 -0.00006 -0.00015 2.07074 R4 2.07503 -0.00001 -0.00003 -0.00008 -0.00010 2.07493 R5 2.65331 -0.00003 -0.00002 -0.00010 -0.00012 2.65320 R6 2.64803 0.00001 0.00007 0.00004 0.00011 2.64814 R7 2.62575 0.00002 0.00006 0.00005 0.00010 2.62586 R8 2.05527 0.00000 0.00000 0.00001 0.00001 2.05528 R9 2.64964 -0.00002 -0.00007 -0.00004 -0.00011 2.64953 R10 2.05065 0.00000 0.00000 -0.00001 0.00000 2.05065 R11 2.64686 0.00002 0.00005 0.00007 0.00011 2.64698 R12 2.80365 0.00000 -0.00001 0.00003 0.00001 2.80366 R13 2.63247 -0.00002 -0.00004 -0.00007 -0.00011 2.63236 R14 2.04940 0.00000 0.00000 -0.00001 -0.00001 2.04939 R15 2.05484 0.00000 0.00001 0.00001 0.00001 2.05485 R16 2.57000 0.00000 0.00000 0.00001 0.00000 2.57000 R17 2.29735 0.00000 0.00000 -0.00001 -0.00001 2.29734 R18 1.84232 0.00000 0.00000 0.00001 0.00000 1.84232 A1 1.94688 0.00000 -0.00002 -0.00004 -0.00006 1.94682 A2 1.94458 0.00000 -0.00008 0.00000 -0.00008 1.94450 A3 1.93813 -0.00001 0.00001 -0.00008 -0.00007 1.93806 A4 1.88665 0.00000 0.00001 0.00006 0.00007 1.88672 A5 1.87606 0.00000 -0.00003 0.00002 -0.00001 1.87605 A6 1.86810 0.00000 0.00011 0.00005 0.00017 1.86827 A7 2.10537 0.00001 0.00007 0.00003 0.00010 2.10547 A8 2.11313 -0.00001 -0.00002 -0.00008 -0.00009 2.11304 A9 2.06459 0.00001 -0.00006 0.00005 -0.00001 2.06458 A10 2.11170 0.00000 0.00004 -0.00003 0.00001 2.11171 A11 2.08435 0.00001 0.00002 0.00006 0.00008 2.08443 A12 2.08713 0.00000 -0.00006 -0.00003 -0.00009 2.08704 A13 2.09817 0.00000 -0.00002 0.00001 -0.00001 2.09817 A14 2.11406 -0.00001 0.00000 -0.00005 -0.00005 2.11400 A15 2.07095 0.00001 0.00001 0.00005 0.00006 2.07101 A16 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A17 2.06204 0.00000 0.00001 0.00002 0.00003 2.06207 A18 2.13800 0.00000 -0.00002 -0.00002 -0.00003 2.13796 A19 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A20 2.08982 0.00000 -0.00003 -0.00002 -0.00005 2.08977 A21 2.09942 0.00000 0.00003 0.00002 0.00006 2.09948 A22 2.11481 0.00000 0.00003 -0.00002 0.00001 2.11482 A23 2.08344 0.00000 -0.00003 -0.00001 -0.00004 2.08340 A24 2.08493 0.00000 0.00000 0.00003 0.00003 2.08496 A25 1.97447 0.00001 -0.00003 0.00004 0.00001 1.97448 A26 2.18386 0.00000 0.00001 0.00000 0.00001 2.18386 A27 2.12485 -0.00001 0.00003 -0.00004 -0.00001 2.12484 A28 1.84007 0.00000 -0.00002 0.00005 0.00003 1.84010 D1 -2.87025 0.00001 0.00065 0.00208 0.00273 -2.86752 D2 0.28614 0.00001 0.00082 0.00195 0.00277 0.28891 D3 -0.76005 0.00001 0.00059 0.00212 0.00271 -0.75734 D4 2.39634 0.00001 0.00076 0.00199 0.00275 2.39910 D5 1.32065 0.00001 0.00069 0.00213 0.00282 1.32347 D6 -1.80614 0.00001 0.00086 0.00201 0.00286 -1.80328 D7 -3.12308 0.00000 0.00008 0.00001 0.00009 -3.12299 D8 0.02006 0.00000 0.00011 0.00000 0.00011 0.02017 D9 0.00412 0.00000 -0.00009 0.00014 0.00005 0.00417 D10 -3.13592 0.00000 -0.00006 0.00012 0.00007 -3.13586 D11 3.12297 0.00000 -0.00009 0.00000 -0.00009 3.12289 D12 -0.01988 0.00000 -0.00007 -0.00002 -0.00009 -0.01996 D13 -0.00416 0.00000 0.00007 -0.00012 -0.00005 -0.00421 D14 3.13618 0.00000 0.00009 -0.00014 -0.00005 3.13613 D15 -0.00177 0.00000 0.00004 -0.00005 -0.00001 -0.00178 D16 -3.14014 0.00000 0.00010 -0.00008 0.00003 -3.14011 D17 3.13827 0.00000 0.00001 -0.00004 -0.00003 3.13825 D18 -0.00009 0.00000 0.00007 -0.00006 0.00001 -0.00009 D19 -0.00065 0.00000 0.00002 -0.00006 -0.00004 -0.00069 D20 -3.13958 0.00000 0.00007 0.00000 0.00007 -3.13951 D21 3.13780 0.00000 -0.00004 -0.00003 -0.00007 3.13772 D22 -0.00113 0.00000 0.00001 0.00002 0.00003 -0.00110 D23 0.00062 0.00000 -0.00004 0.00008 0.00004 0.00066 D24 -3.13773 0.00000 0.00001 0.00004 0.00004 -3.13768 D25 3.13943 0.00000 -0.00009 0.00002 -0.00007 3.13936 D26 0.00108 0.00000 -0.00005 -0.00002 -0.00007 0.00101 D27 3.14090 0.00000 -0.00005 -0.00007 -0.00012 3.14078 D28 -0.00114 0.00000 -0.00010 -0.00007 -0.00017 -0.00130 D29 0.00206 0.00000 0.00000 -0.00001 -0.00001 0.00205 D30 -3.13998 0.00000 -0.00005 -0.00001 -0.00006 -3.14003 D31 0.00183 0.00000 -0.00001 0.00002 0.00000 0.00184 D32 -3.13850 0.00000 -0.00003 0.00004 0.00000 -3.13849 D33 3.14016 0.00000 -0.00005 0.00005 0.00000 3.14016 D34 -0.00017 0.00000 -0.00007 0.00008 0.00000 -0.00017 D35 3.14129 0.00000 -0.00003 -0.00001 -0.00003 3.14126 D36 0.00013 0.00000 0.00002 -0.00001 0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004903 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-8.413169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000334 0.001174 0.000193 2 6 0 0.002204 -0.003711 1.510200 3 6 0 1.211445 0.000857 2.223619 4 6 0 1.222683 -0.025750 3.612863 5 6 0 0.016963 -0.055642 4.327809 6 6 0 -1.196431 -0.057548 3.628031 7 6 0 -1.196643 -0.030700 2.235307 8 1 0 -2.143467 -0.029472 1.700591 9 1 0 -2.132734 -0.076914 4.174914 10 6 0 0.082458 -0.080585 5.809788 11 8 0 -1.143294 -0.107540 6.398317 12 1 0 -0.970163 -0.122221 7.357622 13 8 0 1.106587 -0.078544 6.464833 14 1 0 2.156017 -0.020903 4.166427 15 1 0 2.152809 0.027089 1.679532 16 1 0 -0.982494 0.272391 -0.399170 17 1 0 0.736307 0.707514 -0.398799 18 1 0 0.255531 -0.989698 -0.397697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510017 0.000000 3 C 2.532199 1.404013 0.000000 4 C 3.814169 2.431306 1.389544 0.000000 5 C 4.328024 2.818127 2.420247 1.402071 0.000000 6 C 3.820380 2.434098 2.788126 2.419371 1.400720 7 C 2.535332 1.401336 2.408323 2.784030 2.419096 8 H 2.735929 2.154255 3.395572 3.871403 3.401531 9 H 4.688446 3.415263 3.872613 3.402550 2.155232 10 C 5.810760 4.301024 3.760565 2.475803 1.483635 11 O 6.500321 5.021617 4.794230 3.655583 2.374003 12 H 7.422100 5.928903 5.579655 4.340634 3.187259 13 O 6.559207 5.076776 4.243253 2.854820 2.398891 14 H 4.691252 3.419758 2.160368 1.085158 2.145415 15 H 2.730728 2.157481 1.087606 2.146089 3.403242 16 H 1.094389 2.166000 3.430178 4.587821 4.842608 17 H 1.095788 2.165416 2.757209 4.107028 4.841559 18 H 1.098004 2.162502 2.960789 4.236646 4.822840 6 7 8 9 10 6 C 0.000000 7 C 1.392982 0.000000 8 H 2.147717 1.087382 0.000000 9 H 1.084491 2.154177 2.474802 0.000000 10 C 2.529062 3.796775 4.673634 2.753162 0.000000 11 O 2.771247 4.164060 4.803652 2.433814 1.359986 12 H 3.737008 5.128136 5.778170 3.388695 1.872308 13 O 3.654009 4.816227 5.767431 3.966981 1.215701 14 H 3.395603 3.869063 4.956408 4.289125 2.646478 15 H 3.875722 3.395740 4.296699 4.960205 4.621360 16 H 4.046353 2.660488 2.418259 4.729410 6.309507 17 H 4.531684 3.349593 3.639187 5.455784 6.292470 18 H 4.379907 3.156136 3.328669 5.238870 6.276090 11 12 13 14 15 11 O 0.000000 12 H 0.974914 0.000000 13 O 2.251051 2.260945 0.000000 14 H 3.984255 4.468444 2.527310 0.000000 15 H 5.757547 6.481972 4.899474 2.487360 0.000000 16 H 6.809995 7.766833 7.183450 5.548058 3.769787 17 H 7.099155 7.985147 6.918413 4.836058 2.605555 18 H 6.994335 7.899355 6.974870 5.038019 2.991387 16 17 18 16 H 0.000000 17 H 1.773022 0.000000 18 H 1.767930 1.763994 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623177 -0.036050 0.011253 2 6 0 2.113408 -0.016311 -0.007688 3 6 0 1.413770 1.200964 -0.007542 4 6 0 0.024492 1.227737 -0.002743 5 6 0 -0.704328 0.029982 -0.000094 6 6 0 -0.018334 -1.191255 -0.003173 7 6 0 1.374551 -1.207039 -0.008012 8 1 0 1.898557 -2.159818 -0.013307 9 1 0 -0.575932 -2.121417 -0.004830 10 6 0 -2.185688 0.112087 0.002293 11 8 0 -2.788294 -1.107104 0.003738 12 1 0 -3.745707 -0.923222 0.005547 13 8 0 -2.829080 1.143578 0.003441 14 1 0 -0.518412 2.167323 -0.003997 15 1 0 1.968740 2.136308 -0.012725 16 1 0 4.015765 -1.019091 -0.266580 17 1 0 4.041628 0.705130 -0.678893 18 1 0 4.008059 0.202306 1.011585 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7948464 0.7831172 0.6517878 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6798035694 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000000 -0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=98503703. 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) = -460.140905221 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0094 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 -0.000008638 0.000005925 0.000094248 2 6 -0.000001580 -0.000003249 -0.000042114 3 6 0.000006816 0.000011003 -0.000008443 4 6 -0.000001822 -0.000000972 -0.000007058 5 6 -0.000010001 0.000005247 0.000001440 6 6 0.000008591 -0.000000323 0.000005346 7 6 -0.000001405 -0.000012884 -0.000020109 8 1 0.000001812 0.000004347 0.000000338 9 1 -0.000001651 0.000001245 -0.000000950 10 6 -0.000002139 -0.000007050 0.000001040 11 8 -0.000002086 0.000001583 0.000001043 12 1 -0.000001260 0.000000073 -0.000001259 13 8 -0.000000443 0.000000720 0.000000337 14 1 -0.000000148 -0.000003256 -0.000000704 15 1 -0.000001694 0.000000295 -0.000000445 16 1 -0.000013815 0.000012378 -0.000003638 17 1 0.000029132 0.000005846 -0.000013468 18 1 0.000000332 -0.000020928 -0.000005606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094248 RMS 0.000016030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071445 RMS 0.000009887 Search for a local minimum. Step number 6 out of a maximum of 92 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= -1.54D-07 DEPred=-8.41D-08 R= 1.83D+00 Trust test= 1.83D+00 RLast= 6.83D-03 DXMaxT set to 1.98D-01 ITU= 0 0 1 -1 1 0 Eigenvalues --- 0.00086 0.00984 0.01503 0.01748 0.02033 Eigenvalues --- 0.02092 0.02113 0.02129 0.02133 0.02147 Eigenvalues --- 0.02173 0.02220 0.06675 0.06896 0.07055 Eigenvalues --- 0.15052 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16111 0.16232 0.22010 0.23155 Eigenvalues --- 0.24161 0.24891 0.24999 0.25005 0.25247 Eigenvalues --- 0.30053 0.30291 0.32539 0.34280 0.35075 Eigenvalues --- 0.35127 0.35376 0.35459 0.41227 0.41775 Eigenvalues --- 0.43772 0.45072 0.45331 0.47174 0.52405 Eigenvalues --- 0.52952 0.70579 0.97341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.59931391D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41007 -1.16770 -0.20110 -0.01146 -0.02981 Iteration 1 RMS(Cart)= 0.00285951 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85352 -0.00007 0.00057 -0.00003 0.00054 2.85406 R2 2.06809 0.00002 -0.00009 0.00003 -0.00006 2.06804 R3 2.07074 0.00003 -0.00021 0.00003 -0.00019 2.07055 R4 2.07493 0.00002 -0.00013 0.00007 -0.00005 2.07487 R5 2.65320 -0.00001 -0.00019 -0.00005 -0.00024 2.65296 R6 2.64814 -0.00001 0.00019 0.00004 0.00023 2.64837 R7 2.62586 0.00000 0.00018 0.00005 0.00023 2.62609 R8 2.05528 0.00000 0.00001 -0.00001 0.00000 2.05528 R9 2.64953 0.00001 -0.00019 -0.00005 -0.00023 2.64930 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64698 0.00000 0.00019 0.00004 0.00023 2.64721 R12 2.80366 0.00000 0.00001 -0.00001 0.00000 2.80366 R13 2.63236 0.00000 -0.00018 -0.00004 -0.00022 2.63214 R14 2.04939 0.00000 -0.00001 0.00000 -0.00001 2.04938 R15 2.05485 0.00000 0.00002 0.00000 0.00002 2.05487 R16 2.57000 0.00000 0.00000 0.00000 0.00000 2.57000 R17 2.29734 0.00000 -0.00001 0.00000 0.00000 2.29734 R18 1.84232 0.00000 0.00000 -0.00001 0.00000 1.84232 A1 1.94682 0.00000 -0.00015 0.00005 -0.00010 1.94672 A2 1.94450 0.00001 -0.00019 0.00007 -0.00012 1.94438 A3 1.93806 -0.00001 -0.00012 -0.00003 -0.00015 1.93791 A4 1.88672 0.00000 0.00013 0.00004 0.00016 1.88688 A5 1.87605 0.00000 0.00000 -0.00005 -0.00006 1.87600 A6 1.86827 0.00000 0.00037 -0.00007 0.00029 1.86856 A7 2.10547 -0.00001 0.00018 0.00005 0.00023 2.10571 A8 2.11304 -0.00001 -0.00014 -0.00008 -0.00022 2.11282 A9 2.06458 0.00001 -0.00004 0.00002 -0.00002 2.06456 A10 2.11171 -0.00001 0.00003 -0.00001 0.00002 2.11174 A11 2.08443 0.00000 0.00012 0.00003 0.00015 2.08458 A12 2.08704 0.00001 -0.00016 -0.00002 -0.00018 2.08686 A13 2.09817 0.00000 -0.00001 0.00000 -0.00001 2.09815 A14 2.11400 0.00000 -0.00008 -0.00003 -0.00011 2.11390 A15 2.07101 0.00000 0.00009 0.00003 0.00012 2.07113 A16 2.08315 0.00000 0.00001 0.00000 0.00001 2.08316 A17 2.06207 0.00000 0.00005 0.00001 0.00006 2.06213 A18 2.13796 0.00000 -0.00006 -0.00001 -0.00007 2.13789 A19 2.09393 0.00000 -0.00002 0.00000 -0.00001 2.09392 A20 2.08977 0.00000 -0.00008 -0.00003 -0.00011 2.08966 A21 2.09948 0.00000 0.00010 0.00003 0.00012 2.09960 A22 2.11482 -0.00001 0.00003 -0.00002 0.00001 2.11483 A23 2.08340 0.00000 -0.00007 -0.00001 -0.00008 2.08331 A24 2.08496 0.00000 0.00004 0.00003 0.00007 2.08504 A25 1.97448 0.00000 0.00000 -0.00003 -0.00003 1.97445 A26 2.18386 0.00000 0.00001 -0.00001 0.00000 2.18387 A27 2.12484 0.00000 -0.00001 0.00004 0.00003 2.12487 A28 1.84010 0.00000 0.00003 -0.00005 -0.00002 1.84008 D1 -2.86752 0.00001 0.00419 0.00364 0.00784 -2.85968 D2 0.28891 0.00001 0.00431 0.00396 0.00827 0.29719 D3 -0.75734 0.00001 0.00412 0.00377 0.00789 -0.74944 D4 2.39910 0.00001 0.00424 0.00409 0.00833 2.40743 D5 1.32347 0.00001 0.00438 0.00370 0.00808 1.33155 D6 -1.80328 0.00001 0.00450 0.00402 0.00852 -1.79476 D7 -3.12299 0.00000 0.00013 0.00031 0.00044 -3.12254 D8 0.02017 0.00000 0.00016 0.00035 0.00051 0.02068 D9 0.00417 0.00000 0.00002 0.00000 0.00002 0.00419 D10 -3.13586 0.00000 0.00004 0.00004 0.00008 -3.13577 D11 3.12289 0.00000 -0.00013 -0.00031 -0.00044 3.12245 D12 -0.01996 0.00000 -0.00012 -0.00035 -0.00047 -0.02043 D13 -0.00421 0.00000 -0.00002 0.00001 -0.00002 -0.00422 D14 3.13613 0.00000 -0.00001 -0.00004 -0.00004 3.13609 D15 -0.00178 0.00000 0.00001 -0.00001 0.00000 -0.00178 D16 -3.14011 0.00000 0.00009 0.00001 0.00010 -3.14001 D17 3.13825 0.00000 -0.00002 -0.00005 -0.00007 3.13818 D18 -0.00009 0.00000 0.00006 -0.00002 0.00004 -0.00005 D19 -0.00069 0.00000 -0.00003 0.00002 -0.00001 -0.00070 D20 -3.13951 0.00000 0.00013 0.00001 0.00013 -3.13938 D21 3.13772 0.00000 -0.00011 -0.00001 -0.00011 3.13761 D22 -0.00110 0.00000 0.00005 -0.00002 0.00003 -0.00107 D23 0.00066 0.00000 0.00003 -0.00001 0.00001 0.00067 D24 -3.13768 0.00000 0.00006 0.00001 0.00007 -3.13761 D25 3.13936 0.00000 -0.00014 0.00000 -0.00014 3.13922 D26 0.00101 0.00000 -0.00011 0.00002 -0.00008 0.00093 D27 3.14078 0.00000 -0.00022 -0.00002 -0.00023 3.14054 D28 -0.00130 0.00000 -0.00024 -0.00003 -0.00026 -0.00157 D29 0.00205 0.00000 -0.00006 -0.00003 -0.00008 0.00197 D30 -3.14003 0.00000 -0.00008 -0.00004 -0.00011 -3.14015 D31 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D32 -3.13849 0.00000 -0.00002 0.00004 0.00003 -3.13847 D33 3.14016 0.00000 -0.00003 -0.00003 -0.00006 3.14011 D34 -0.00017 0.00000 -0.00005 0.00002 -0.00003 -0.00020 D35 3.14126 0.00000 -0.00003 -0.00001 -0.00004 3.14122 D36 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.014227 0.001800 NO RMS Displacement 0.002860 0.001200 NO Predicted change in Energy=-1.978945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000394 0.001045 -0.000054 2 6 0 0.002413 -0.003425 1.510241 3 6 0 1.211502 0.002091 2.223662 4 6 0 1.222721 -0.024661 3.613025 5 6 0 0.017100 -0.055647 4.327850 6 6 0 -1.196372 -0.058488 3.627970 7 6 0 -1.196539 -0.031492 2.235364 8 1 0 -2.143309 -0.030967 1.700528 9 1 0 -2.132614 -0.078638 4.174919 10 6 0 0.082459 -0.080523 5.809835 11 8 0 -1.143352 -0.108299 6.398198 12 1 0 -0.970321 -0.122886 7.357522 13 8 0 1.106516 -0.077806 6.464986 14 1 0 2.156089 -0.018986 4.166521 15 1 0 2.152955 0.029239 1.679774 16 1 0 -0.980664 0.279228 -0.399184 17 1 0 0.741250 0.701865 -0.399238 18 1 0 0.248003 -0.991855 -0.397542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510304 0.000000 3 C 2.532510 1.403886 0.000000 4 C 3.814578 2.431317 1.389665 0.000000 5 C 4.328311 2.818132 2.420235 1.401947 0.000000 6 C 3.820531 2.434110 2.788118 2.419375 1.400841 7 C 2.535530 1.401455 2.408304 2.784029 2.419092 8 H 2.735889 2.154320 3.395515 3.871413 3.401588 9 H 4.688615 3.415335 3.872600 3.402486 2.155270 10 C 5.811052 4.301030 3.760611 2.475741 1.483633 11 O 6.500457 5.021544 4.794192 3.655474 2.373976 12 H 7.422267 5.928844 5.579650 4.340546 3.187230 13 O 6.559589 5.076817 4.243375 2.854822 2.398888 14 H 4.691606 3.419706 2.160414 1.085158 2.145378 15 H 2.731214 2.157461 1.087606 2.146090 3.403144 16 H 1.094358 2.166157 3.429536 4.587491 4.842781 17 H 1.095688 2.165507 2.755073 4.105838 4.841857 18 H 1.097975 2.162624 2.964283 4.239126 4.822773 6 7 8 9 10 6 C 0.000000 7 C 1.392868 0.000000 8 H 2.147668 1.087393 0.000000 9 H 1.084486 2.154144 2.474874 0.000000 10 C 2.529116 3.796720 4.673639 2.753089 0.000000 11 O 2.771184 4.163883 4.803540 2.433616 1.359984 12 H 3.736952 5.127966 5.778056 3.388487 1.872292 13 O 3.654083 4.816213 5.767462 3.966909 1.215698 14 H 3.395673 3.869062 4.956419 4.289126 2.646547 15 H 3.875713 3.395803 4.296736 4.960191 4.621299 16 H 4.047041 2.661576 2.420073 4.730483 6.309640 17 H 4.533311 3.351710 3.642353 5.458131 6.292751 18 H 4.377458 3.152966 3.323188 5.235333 6.276103 11 12 13 14 15 11 O 0.000000 12 H 0.974913 0.000000 13 O 2.251066 2.260952 0.000000 14 H 3.984303 4.468526 2.527450 0.000000 15 H 5.757438 6.481884 4.899464 2.487217 0.000000 16 H 6.810363 7.767129 7.183357 5.547415 3.768837 17 H 7.100227 7.986051 6.918011 4.834000 2.601466 18 H 6.992756 7.898130 6.976161 5.041622 2.997786 16 17 18 16 H 0.000000 17 H 1.773023 0.000000 18 H 1.767845 1.764082 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623428 -0.036140 0.011459 2 6 0 2.113382 -0.016112 -0.007903 3 6 0 1.413752 1.201022 -0.007748 4 6 0 0.024353 1.227768 -0.002804 5 6 0 -0.704360 0.030093 -0.000020 6 6 0 -0.018276 -1.191232 -0.003125 7 6 0 1.374494 -1.206962 -0.008107 8 1 0 1.898612 -2.159692 -0.013448 9 1 0 -0.575949 -2.121343 -0.004745 10 6 0 -2.185726 0.112055 0.002343 11 8 0 -2.788177 -1.107210 0.003635 12 1 0 -3.745609 -0.923431 0.005481 13 8 0 -2.829217 1.143481 0.003625 14 1 0 -0.518473 2.167398 -0.004145 15 1 0 1.968536 2.136475 -0.013100 16 1 0 4.015922 -1.016971 -0.274092 17 1 0 4.042046 0.710512 -0.672501 18 1 0 4.007779 0.193931 1.013901 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7948244 0.7830881 0.6517675 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6744912574 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 0.000002 -0.000010 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=98503703. 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) = -460.140905521 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0094 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 -0.000007421 0.000011145 0.000294913 2 6 -0.000088432 -0.000022703 -0.000167522 3 6 0.000061375 0.000015531 0.000054876 4 6 0.000031473 0.000002294 -0.000087063 5 6 -0.000092918 0.000012364 0.000003552 6 6 0.000059660 -0.000001560 0.000075509 7 6 0.000028428 -0.000009453 -0.000101385 8 1 0.000002875 0.000005101 0.000007893 9 1 -0.000007955 0.000001511 -0.000007324 10 6 0.000000643 -0.000014339 -0.000008731 11 8 0.000002098 0.000001567 0.000009374 12 1 -0.000003793 0.000000161 0.000001350 13 8 -0.000002441 0.000003063 0.000005033 14 1 -0.000003802 -0.000005398 0.000004999 15 1 -0.000010667 0.000000009 -0.000012179 16 1 -0.000035389 0.000016806 -0.000014584 17 1 0.000055404 0.000021685 -0.000040723 18 1 0.000010862 -0.000037784 -0.000017988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294913 RMS 0.000057443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221531 RMS 0.000030588 Search for a local minimum. Step number 7 out of a maximum of 92 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= -3.00D-07 DEPred=-1.98D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.00D-02 DXMaxT set to 1.98D-01 ITU= 0 0 0 1 -1 1 0 Eigenvalues --- 0.00040 0.00985 0.01503 0.01750 0.02034 Eigenvalues --- 0.02092 0.02113 0.02129 0.02133 0.02148 Eigenvalues --- 0.02174 0.02221 0.06676 0.06903 0.07059 Eigenvalues --- 0.15369 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16215 0.16290 0.22009 0.23151 Eigenvalues --- 0.24184 0.24944 0.25002 0.25028 0.25289 Eigenvalues --- 0.30060 0.30244 0.32797 0.34226 0.35074 Eigenvalues --- 0.35127 0.35375 0.35458 0.41067 0.41879 Eigenvalues --- 0.43574 0.45260 0.45335 0.47181 0.52405 Eigenvalues --- 0.52951 0.97268 0.98589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.96301301D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.85136 -3.18181 0.88161 0.44604 0.00279 Iteration 1 RMS(Cart)= 0.00535253 RMS(Int)= 0.00003359 Iteration 2 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85406 -0.00022 0.00030 -0.00002 0.00028 2.85434 R2 2.06804 0.00004 0.00007 0.00002 0.00009 2.06813 R3 2.07055 0.00007 -0.00004 -0.00003 -0.00007 2.07048 R4 2.07487 0.00004 0.00009 0.00003 0.00012 2.07500 R5 2.65296 0.00002 -0.00029 0.00004 -0.00025 2.65271 R6 2.64837 -0.00006 0.00022 0.00001 0.00024 2.64860 R7 2.62609 -0.00005 0.00025 -0.00001 0.00023 2.62632 R8 2.05528 0.00000 -0.00001 -0.00001 -0.00001 2.05526 R9 2.64930 0.00006 -0.00024 0.00001 -0.00023 2.64907 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64721 -0.00005 0.00024 -0.00001 0.00023 2.64744 R12 2.80366 0.00001 -0.00001 0.00003 0.00002 2.80368 R13 2.63214 0.00005 -0.00022 0.00001 -0.00022 2.63192 R14 2.04938 0.00000 0.00000 0.00000 -0.00001 2.04938 R15 2.05487 -0.00001 0.00001 0.00000 0.00002 2.05489 R16 2.57000 0.00000 0.00000 0.00001 0.00000 2.57000 R17 2.29734 0.00000 0.00000 0.00000 -0.00001 2.29733 R18 1.84232 0.00000 -0.00001 0.00001 0.00001 1.84232 A1 1.94672 0.00000 -0.00017 0.00010 -0.00007 1.94665 A2 1.94438 0.00003 -0.00009 0.00013 0.00004 1.94442 A3 1.93791 0.00000 -0.00023 -0.00001 -0.00024 1.93767 A4 1.88688 0.00000 0.00025 -0.00002 0.00023 1.88711 A5 1.87600 0.00000 -0.00005 -0.00016 -0.00021 1.87579 A6 1.86856 -0.00002 0.00032 -0.00007 0.00025 1.86881 A7 2.10571 -0.00003 0.00023 0.00006 0.00029 2.10600 A8 2.11282 0.00000 -0.00028 -0.00002 -0.00030 2.11252 A9 2.06456 0.00003 0.00004 -0.00004 0.00000 2.06456 A10 2.11174 -0.00002 -0.00001 0.00002 0.00001 2.11174 A11 2.08458 -0.00001 0.00017 -0.00005 0.00012 2.08470 A12 2.08686 0.00003 -0.00015 0.00003 -0.00012 2.08674 A13 2.09815 0.00001 0.00000 0.00000 0.00000 2.09815 A14 2.11390 0.00000 -0.00013 0.00002 -0.00011 2.11379 A15 2.07113 -0.00001 0.00013 -0.00002 0.00011 2.07124 A16 2.08316 0.00000 0.00001 -0.00001 0.00000 2.08316 A17 2.06213 -0.00001 0.00006 -0.00001 0.00005 2.06218 A18 2.13789 0.00001 -0.00007 0.00002 -0.00005 2.13784 A19 2.09392 0.00000 -0.00001 0.00001 0.00000 2.09392 A20 2.08966 0.00001 -0.00012 0.00001 -0.00011 2.08956 A21 2.09960 -0.00001 0.00013 -0.00002 0.00011 2.09971 A22 2.11483 -0.00001 -0.00002 0.00001 -0.00001 2.11483 A23 2.08331 0.00001 -0.00008 0.00001 -0.00007 2.08325 A24 2.08504 0.00000 0.00009 -0.00002 0.00007 2.08511 A25 1.97445 0.00001 -0.00004 0.00006 0.00002 1.97447 A26 2.18387 0.00000 -0.00001 0.00002 0.00001 2.18388 A27 2.12487 -0.00001 0.00005 -0.00008 -0.00003 2.12484 A28 1.84008 0.00000 -0.00005 0.00008 0.00003 1.84011 D1 -2.85968 0.00000 0.01038 0.00433 0.01471 -2.84498 D2 0.29719 0.00000 0.01097 0.00435 0.01532 0.31250 D3 -0.74944 0.00002 0.01052 0.00446 0.01499 -0.73445 D4 2.40743 0.00001 0.01111 0.00449 0.01560 2.42302 D5 1.33155 0.00001 0.01071 0.00446 0.01518 1.34673 D6 -1.79476 0.00001 0.01130 0.00449 0.01579 -1.77898 D7 -3.12254 0.00000 0.00060 0.00018 0.00078 -3.12176 D8 0.02068 0.00000 0.00065 0.00020 0.00084 0.02152 D9 0.00419 0.00000 0.00003 0.00016 0.00019 0.00438 D10 -3.13577 0.00000 0.00007 0.00017 0.00025 -3.13553 D11 3.12245 0.00000 -0.00059 -0.00018 -0.00076 3.12169 D12 -0.02043 0.00000 -0.00064 -0.00019 -0.00083 -0.02126 D13 -0.00422 0.00000 -0.00001 -0.00015 -0.00017 -0.00439 D14 3.13609 0.00000 -0.00007 -0.00016 -0.00024 3.13585 D15 -0.00178 0.00000 -0.00004 -0.00004 -0.00008 -0.00186 D16 -3.14001 0.00000 0.00006 -0.00001 0.00005 -3.13996 D17 3.13818 0.00000 -0.00008 -0.00006 -0.00014 3.13804 D18 -0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00006 D19 -0.00070 0.00000 0.00003 -0.00008 -0.00005 -0.00075 D20 -3.13938 0.00000 0.00009 0.00001 0.00011 -3.13927 D21 3.13761 0.00000 -0.00006 -0.00012 -0.00018 3.13743 D22 -0.00107 0.00000 0.00000 -0.00002 -0.00002 -0.00109 D23 0.00067 0.00000 -0.00001 0.00009 0.00007 0.00075 D24 -3.13761 0.00000 0.00006 0.00011 0.00018 -3.13744 D25 3.13922 0.00000 -0.00008 -0.00001 -0.00009 3.13913 D26 0.00093 0.00000 -0.00001 0.00002 0.00001 0.00094 D27 3.14054 0.00000 -0.00020 -0.00005 -0.00025 3.14029 D28 -0.00157 0.00000 -0.00019 -0.00004 -0.00023 -0.00180 D29 0.00197 0.00000 -0.00014 0.00005 -0.00009 0.00188 D30 -3.14015 0.00000 -0.00012 0.00005 -0.00007 -3.14022 D31 0.00184 0.00000 0.00001 0.00003 0.00004 0.00188 D32 -3.13847 0.00000 0.00006 0.00004 0.00011 -3.13836 D33 3.14011 0.00000 -0.00007 0.00000 -0.00007 3.14004 D34 -0.00020 0.00000 -0.00001 0.00002 0.00000 -0.00020 D35 3.14122 0.00000 -0.00002 0.00000 -0.00002 3.14120 D36 0.00013 0.00000 -0.00004 0.00000 -0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.026366 0.001800 NO RMS Displacement 0.005353 0.001200 NO Predicted change in Energy=-1.135066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000443 0.000756 -0.000183 2 6 0 0.002684 -0.002952 1.510260 3 6 0 1.211591 0.004444 2.223712 4 6 0 1.222754 -0.022534 3.613195 5 6 0 0.017237 -0.055546 4.327867 6 6 0 -1.196284 -0.060118 3.627837 7 6 0 -1.196390 -0.032906 2.235349 8 1 0 -2.143090 -0.033630 1.700371 9 1 0 -2.132474 -0.081676 4.174815 10 6 0 0.082451 -0.080438 5.809868 11 8 0 -1.143383 -0.109950 6.398105 12 1 0 -0.970459 -0.124384 7.357454 13 8 0 1.106413 -0.076336 6.465154 14 1 0 2.156131 -0.015357 4.166661 15 1 0 2.153098 0.033305 1.680018 16 1 0 -0.977054 0.291904 -0.399170 17 1 0 0.750612 0.691081 -0.399951 18 1 0 0.234050 -0.995866 -0.396984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510451 0.000000 3 C 2.532735 1.403754 0.000000 4 C 3.814873 2.431314 1.389790 0.000000 5 C 4.328453 2.818135 2.420237 1.401827 0.000000 6 C 3.820506 2.434116 2.788116 2.419374 1.400963 7 C 2.535553 1.401581 2.408298 2.784030 2.419098 8 H 2.735691 2.154397 3.395470 3.871424 3.401651 9 H 4.688600 3.415399 3.872595 3.402422 2.155311 10 C 5.811210 4.301046 3.760675 2.475685 1.483644 11 O 6.500512 5.021548 4.794220 3.655403 2.374002 12 H 7.422359 5.928864 5.579717 4.340510 3.187268 13 O 6.559852 5.076867 4.243515 2.854838 2.398902 14 H 4.691871 3.419642 2.160462 1.085158 2.145336 15 H 2.731643 2.157409 1.087599 2.146120 3.403072 16 H 1.094407 2.166275 3.428164 4.586622 4.842955 17 H 1.095649 2.165638 2.750924 4.103353 4.842268 18 H 1.098040 2.162634 2.970564 4.243400 4.822388 6 7 8 9 10 6 C 0.000000 7 C 1.392753 0.000000 8 H 2.147619 1.087402 0.000000 9 H 1.084483 2.154103 2.474933 0.000000 10 C 2.529197 3.796693 4.673670 2.753052 0.000000 11 O 2.771221 4.163806 4.803534 2.433540 1.359986 12 H 3.737000 5.127901 5.778052 3.388406 1.872317 13 O 3.654182 4.816226 5.767517 3.966872 1.215695 14 H 3.395735 3.869065 4.956432 4.289125 2.646604 15 H 3.875704 3.395857 4.296757 4.960178 4.621274 16 H 4.048303 2.663513 2.423568 4.732430 6.309781 17 H 4.536274 3.355560 3.648297 5.462401 6.293134 18 H 4.372718 3.146844 3.312943 5.228530 6.275827 11 12 13 14 15 11 O 0.000000 12 H 0.974916 0.000000 13 O 2.251046 2.260952 0.000000 14 H 3.984355 4.468625 2.527587 0.000000 15 H 5.757400 6.481878 4.899499 2.487120 0.000000 16 H 6.811174 7.767789 7.182992 5.545995 3.766662 17 H 7.102284 7.987766 6.917022 4.829957 2.593436 18 H 6.989664 7.895671 6.978215 5.048033 3.009297 16 17 18 16 H 0.000000 17 H 1.773182 0.000000 18 H 1.767804 1.764266 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623559 -0.036248 0.011917 2 6 0 2.113379 -0.015859 -0.008222 3 6 0 1.413747 1.201120 -0.008128 4 6 0 0.024223 1.227800 -0.002965 5 6 0 -0.704368 0.030193 0.000011 6 6 0 -0.018161 -1.191203 -0.003190 7 6 0 1.374495 -1.206858 -0.008368 8 1 0 1.898736 -2.159530 -0.013884 9 1 0 -0.575885 -2.121280 -0.004829 10 6 0 -2.185752 0.112006 0.002466 11 8 0 -2.788104 -1.107311 0.003627 12 1 0 -3.745560 -0.923639 0.005567 13 8 0 -2.829357 1.143357 0.003901 14 1 0 -0.518549 2.167462 -0.004400 15 1 0 1.968364 2.136663 -0.013759 16 1 0 4.016167 -1.012786 -0.288015 17 1 0 4.042719 0.720681 -0.660251 18 1 0 4.006974 0.178354 1.018213 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7948133 0.7830644 0.6517519 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6699940852 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 0.000004 -0.000011 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140906078 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0094 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 0.000004558 0.000010584 0.000370407 2 6 -0.000154892 -0.000026394 -0.000237194 3 6 0.000099013 0.000015808 0.000112900 4 6 0.000061081 0.000003847 -0.000146821 5 6 -0.000158562 0.000015124 0.000008729 6 6 0.000097046 -0.000003382 0.000129177 7 6 0.000056098 -0.000006678 -0.000156147 8 1 0.000001192 0.000003854 0.000013815 9 1 -0.000013370 0.000001454 -0.000012679 10 6 0.000001879 -0.000011588 -0.000003368 11 8 -0.000004009 -0.000000831 0.000003940 12 1 -0.000000519 0.000000482 -0.000003656 13 8 0.000004785 0.000002273 0.000002937 14 1 -0.000007269 -0.000006234 0.000010777 15 1 -0.000016524 -0.000001442 -0.000021252 16 1 -0.000017085 0.000009466 -0.000013118 17 1 0.000040535 0.000006994 -0.000042130 18 1 0.000006042 -0.000013336 -0.000016317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370407 RMS 0.000080707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298778 RMS 0.000041706 Search for a local minimum. Step number 8 out of a maximum of 92 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= -5.57D-07 DEPred=-1.14D-07 R= 4.91D+00 Trust test= 4.91D+00 RLast= 3.74D-02 DXMaxT set to 1.98D-01 ITU= 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00012 0.00985 0.01503 0.01752 0.02031 Eigenvalues --- 0.02092 0.02113 0.02129 0.02133 0.02148 Eigenvalues --- 0.02173 0.02221 0.06678 0.06888 0.07052 Eigenvalues --- 0.15374 0.15998 0.16000 0.16000 0.16004 Eigenvalues --- 0.16030 0.16219 0.16606 0.22010 0.23155 Eigenvalues --- 0.24187 0.24975 0.25002 0.25081 0.25395 Eigenvalues --- 0.30049 0.30277 0.32703 0.34256 0.35074 Eigenvalues --- 0.35127 0.35375 0.35459 0.40894 0.41984 Eigenvalues --- 0.43581 0.45330 0.45426 0.47181 0.52410 Eigenvalues --- 0.52961 0.97293 1.19467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.46516242D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.14223 -4.20406 0.71221 0.59527 -0.24565 Iteration 1 RMS(Cart)= 0.01588589 RMS(Int)= 0.00029589 Iteration 2 RMS(Cart)= 0.00030640 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85434 -0.00030 0.00034 -0.00020 0.00014 2.85448 R2 2.06813 0.00002 0.00035 -0.00014 0.00020 2.06833 R3 2.07048 0.00005 -0.00004 -0.00025 -0.00029 2.07018 R4 2.07500 0.00002 0.00045 -0.00019 0.00026 2.07526 R5 2.65271 0.00005 -0.00049 0.00002 -0.00047 2.65224 R6 2.64860 -0.00009 0.00049 -0.00003 0.00046 2.64906 R7 2.62632 -0.00009 0.00048 -0.00006 0.00042 2.62675 R8 2.05526 0.00000 -0.00004 0.00000 -0.00004 2.05522 R9 2.64907 0.00009 -0.00046 0.00004 -0.00042 2.64865 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64744 -0.00008 0.00046 -0.00005 0.00041 2.64785 R12 2.80368 0.00000 0.00005 -0.00007 -0.00001 2.80367 R13 2.63192 0.00008 -0.00043 0.00000 -0.00042 2.63150 R14 2.04938 0.00001 -0.00001 0.00001 0.00000 2.04938 R15 2.05489 -0.00001 0.00003 0.00001 0.00004 2.05493 R16 2.57000 0.00000 0.00002 -0.00001 0.00000 2.57000 R17 2.29733 0.00001 -0.00001 0.00001 0.00000 2.29733 R18 1.84232 0.00000 0.00002 -0.00003 -0.00001 1.84232 A1 1.94665 0.00000 -0.00006 -0.00003 -0.00009 1.94656 A2 1.94442 0.00004 0.00027 0.00006 0.00034 1.94476 A3 1.93767 0.00000 -0.00053 -0.00001 -0.00054 1.93713 A4 1.88711 -0.00001 0.00052 0.00004 0.00056 1.88767 A5 1.87579 -0.00001 -0.00061 -0.00019 -0.00080 1.87499 A6 1.86881 -0.00003 0.00042 0.00013 0.00055 1.86936 A7 2.10600 -0.00004 0.00067 0.00004 0.00070 2.10670 A8 2.11252 0.00001 -0.00068 -0.00006 -0.00075 2.11178 A9 2.06456 0.00003 0.00000 0.00002 0.00002 2.06458 A10 2.11174 -0.00002 0.00002 0.00000 0.00001 2.11176 A11 2.08470 -0.00002 0.00018 -0.00007 0.00011 2.08481 A12 2.08674 0.00004 -0.00020 0.00008 -0.00012 2.08661 A13 2.09815 0.00001 0.00001 -0.00002 -0.00002 2.09814 A14 2.11379 0.00001 -0.00021 0.00005 -0.00015 2.11364 A15 2.07124 -0.00002 0.00020 -0.00003 0.00017 2.07140 A16 2.08316 0.00000 -0.00002 0.00003 0.00001 2.08317 A17 2.06218 -0.00001 0.00009 -0.00003 0.00006 2.06224 A18 2.13784 0.00002 -0.00008 0.00000 -0.00007 2.13777 A19 2.09392 0.00000 0.00002 -0.00001 0.00001 2.09392 A20 2.08956 0.00002 -0.00022 0.00006 -0.00016 2.08940 A21 2.09971 -0.00002 0.00020 -0.00005 0.00015 2.09986 A22 2.11483 -0.00001 -0.00002 -0.00001 -0.00003 2.11479 A23 2.08325 0.00002 -0.00013 0.00007 -0.00006 2.08319 A24 2.08511 -0.00001 0.00015 -0.00005 0.00009 2.08520 A25 1.97447 0.00000 0.00007 -0.00013 -0.00006 1.97441 A26 2.18388 0.00000 0.00003 -0.00003 0.00001 2.18389 A27 2.12484 0.00000 -0.00011 0.00016 0.00005 2.12489 A28 1.84011 0.00000 0.00009 -0.00016 -0.00007 1.84004 D1 -2.84498 0.00000 0.03721 0.00637 0.04358 -2.80139 D2 0.31250 0.00000 0.03875 0.00668 0.04542 0.35793 D3 -0.73445 0.00002 0.03803 0.00644 0.04447 -0.68998 D4 2.42302 0.00001 0.03956 0.00675 0.04632 2.46934 D5 1.34673 0.00001 0.03838 0.00664 0.04502 1.39175 D6 -1.77898 0.00001 0.03992 0.00695 0.04687 -1.73211 D7 -3.12176 0.00000 0.00202 0.00027 0.00229 -3.11947 D8 0.02152 0.00000 0.00216 0.00023 0.00239 0.02391 D9 0.00438 0.00000 0.00052 -0.00003 0.00048 0.00486 D10 -3.13553 0.00000 0.00066 -0.00007 0.00059 -3.13494 D11 3.12169 0.00000 -0.00196 -0.00027 -0.00222 3.11946 D12 -0.02126 0.00000 -0.00214 -0.00027 -0.00241 -0.02367 D13 -0.00439 0.00000 -0.00047 0.00003 -0.00043 -0.00482 D14 3.13585 0.00000 -0.00065 0.00003 -0.00062 3.13524 D15 -0.00186 0.00000 -0.00022 -0.00002 -0.00024 -0.00210 D16 -3.13996 0.00000 0.00009 -0.00001 0.00009 -3.13987 D17 3.13804 0.00000 -0.00036 0.00002 -0.00034 3.13770 D18 -0.00006 0.00000 -0.00005 0.00003 -0.00001 -0.00007 D19 -0.00075 0.00000 -0.00014 0.00007 -0.00007 -0.00083 D20 -3.13927 0.00000 0.00020 -0.00001 0.00019 -3.13908 D21 3.13743 0.00000 -0.00045 0.00006 -0.00039 3.13704 D22 -0.00109 0.00000 -0.00011 -0.00002 -0.00013 -0.00122 D23 0.00075 0.00000 0.00019 -0.00006 0.00013 0.00087 D24 -3.13744 0.00000 0.00047 -0.00002 0.00045 -3.13699 D25 3.13913 0.00000 -0.00017 0.00002 -0.00015 3.13898 D26 0.00094 0.00000 0.00011 0.00006 0.00017 0.00112 D27 3.14029 0.00000 -0.00052 0.00014 -0.00038 3.13991 D28 -0.00180 0.00000 -0.00046 0.00008 -0.00038 -0.00218 D29 0.00188 0.00000 -0.00017 0.00006 -0.00011 0.00177 D30 -3.14022 0.00000 -0.00010 0.00000 -0.00011 -3.14032 D31 0.00188 0.00000 0.00012 0.00001 0.00013 0.00201 D32 -3.13836 0.00000 0.00030 0.00002 0.00031 -3.13805 D33 3.14004 0.00000 -0.00017 -0.00003 -0.00019 3.13985 D34 -0.00020 0.00000 0.00002 -0.00003 -0.00001 -0.00021 D35 3.14120 0.00000 -0.00002 -0.00002 -0.00005 3.14115 D36 0.00009 0.00000 -0.00009 0.00004 -0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.078585 0.001800 NO RMS Displacement 0.015886 0.001200 NO Predicted change in Energy=-5.182654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000498 -0.000123 -0.000219 2 6 0 0.003345 -0.001535 1.510303 3 6 0 1.211833 0.011411 2.223895 4 6 0 1.222846 -0.016160 3.613592 5 6 0 0.017533 -0.055073 4.327873 6 6 0 -1.196002 -0.064850 3.627483 7 6 0 -1.195959 -0.037067 2.235230 8 1 0 -2.142516 -0.041554 1.699971 9 1 0 -2.132116 -0.090571 4.174414 10 6 0 0.082447 -0.080103 5.809878 11 8 0 -1.143445 -0.115104 6.397696 12 1 0 -0.970716 -0.129102 7.357083 13 8 0 1.106195 -0.071737 6.465455 14 1 0 2.156146 -0.004611 4.167113 15 1 0 2.153344 0.045199 1.680537 16 1 0 -0.965083 0.329133 -0.399132 17 1 0 0.777623 0.658197 -0.401780 18 1 0 0.192465 -1.006552 -0.395011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510528 0.000000 3 C 2.533094 1.403504 0.000000 4 C 3.815293 2.431300 1.390014 0.000000 5 C 4.328478 2.818114 2.420226 1.401603 0.000000 6 C 3.820162 2.434110 2.788108 2.419378 1.401182 7 C 2.535296 1.401825 2.408306 2.784050 2.419099 8 H 2.735069 2.154598 3.395432 3.871466 3.401744 9 H 4.688234 3.415495 3.872585 3.402327 2.155412 10 C 5.811239 4.301020 3.760739 2.475534 1.483637 11 O 6.500221 5.021418 4.794158 3.655183 2.373951 12 H 7.422120 5.928736 5.579685 4.340300 3.187198 13 O 6.560094 5.076882 4.243690 2.854789 2.398899 14 H 4.692313 3.419533 2.160575 1.085158 2.145240 15 H 2.732404 2.157234 1.087577 2.146227 3.402959 16 H 1.094516 2.166365 3.423475 4.583472 4.843317 17 H 1.095494 2.165828 2.738802 4.095875 4.843150 18 H 1.098178 2.162417 2.988984 4.255756 4.820948 6 7 8 9 10 6 C 0.000000 7 C 1.392529 0.000000 8 H 2.147494 1.087425 0.000000 9 H 1.084483 2.153993 2.474950 0.000000 10 C 2.529331 3.796614 4.673679 2.753024 0.000000 11 O 2.771167 4.163528 4.803350 2.433322 1.359988 12 H 3.736951 5.127629 5.777862 3.388173 1.872271 13 O 3.654346 4.816213 5.767570 3.966847 1.215694 14 H 3.395840 3.869087 4.956476 4.289130 2.646621 15 H 3.875672 3.395922 4.296780 4.960143 4.621230 16 H 4.052428 2.669695 2.435158 4.738717 6.310039 17 H 4.544552 3.366339 3.665272 5.474375 6.293889 18 H 4.358337 3.128225 3.282119 5.207911 6.274636 11 12 13 14 15 11 O 0.000000 12 H 0.974913 0.000000 13 O 2.251078 2.260941 0.000000 14 H 3.984345 4.468632 2.527702 0.000000 15 H 5.757265 6.481767 4.899554 2.487077 0.000000 16 H 6.813665 7.769742 7.181465 5.541124 3.759020 17 H 7.107838 7.992276 6.913731 4.818135 2.569907 18 H 6.979986 7.887831 6.983894 5.066844 3.042881 16 17 18 16 H 0.000000 17 H 1.773503 0.000000 18 H 1.767481 1.764609 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623570 -0.036475 0.013308 2 6 0 2.113359 -0.015238 -0.009158 3 6 0 1.413666 1.201419 -0.009158 4 6 0 0.023916 1.227910 -0.003415 5 6 0 -0.704371 0.030380 -0.000036 6 6 0 -0.017883 -1.191107 -0.003515 7 6 0 1.374549 -1.206570 -0.009208 8 1 0 1.899018 -2.159140 -0.015234 9 1 0 -0.575621 -2.121177 -0.005266 10 6 0 -2.185766 0.111873 0.002785 11 8 0 -2.787782 -1.107611 0.003845 12 1 0 -3.745273 -0.924141 0.006090 13 8 0 -2.829601 1.143078 0.004574 14 1 0 -0.518846 2.167577 -0.005004 15 1 0 1.968022 2.137086 -0.015419 16 1 0 4.016885 -0.998856 -0.328875 17 1 0 4.044371 0.749903 -0.622807 18 1 0 4.004260 0.131864 1.029543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7946892 0.7830774 0.6517600 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6702015741 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000910 0.000011 -0.000030 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140907409 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0094 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 0.000020050 -0.000003617 0.000404763 2 6 -0.000213652 -0.000047914 -0.000279339 3 6 0.000134509 0.000017776 0.000173675 4 6 0.000092461 0.000011688 -0.000206888 5 6 -0.000216375 0.000012493 0.000008136 6 6 0.000130866 0.000001502 0.000179845 7 6 0.000085626 0.000004166 -0.000211167 8 1 -0.000001932 -0.000001183 0.000019275 9 1 -0.000017201 -0.000000532 -0.000020357 10 6 0.000008751 -0.000005616 -0.000018998 11 8 0.000007219 -0.000004161 0.000016546 12 1 -0.000007337 0.000000469 0.000004282 13 8 -0.000005427 0.000000778 0.000010415 14 1 -0.000012563 -0.000007081 0.000018431 15 1 -0.000023392 -0.000005555 -0.000031013 16 1 0.000000743 0.000006593 -0.000015247 17 1 0.000019407 -0.000002125 -0.000042072 18 1 -0.000001752 0.000022322 -0.000010286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404763 RMS 0.000100551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337129 RMS 0.000050599 Search for a local minimum. Step number 9 out of a maximum of 92 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= -1.33D-06 DEPred=-5.18D-07 R= 2.57D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.3350D-01 3.3323D-01 Trust test= 2.57D+00 RLast= 1.11D-01 DXMaxT set to 3.33D-01 ITU= 1 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00005 0.00986 0.01512 0.01756 0.02031 Eigenvalues --- 0.02094 0.02113 0.02130 0.02133 0.02149 Eigenvalues --- 0.02173 0.02221 0.06701 0.06856 0.07056 Eigenvalues --- 0.15299 0.15998 0.16000 0.16000 0.16005 Eigenvalues --- 0.16086 0.16220 0.16750 0.22012 0.23156 Eigenvalues --- 0.24232 0.24970 0.25006 0.25121 0.25415 Eigenvalues --- 0.30055 0.30288 0.32559 0.34267 0.35074 Eigenvalues --- 0.35128 0.35375 0.35459 0.40845 0.42011 Eigenvalues --- 0.43673 0.45331 0.45579 0.47190 0.52416 Eigenvalues --- 0.52960 0.97324 1.14663 Eigenvalue 1 is 4.82D-05 Eigenvector: D6 D4 D2 D5 D3 1 -0.42105 -0.41542 -0.40828 -0.40677 -0.40113 D1 D8 D12 D7 D11 1 -0.39400 -0.01904 0.01901 -0.01807 0.01780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.07979572D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33154 -0.61391 -1.31272 0.00000 0.59509 Iteration 1 RMS(Cart)= 0.02523652 RMS(Int)= 0.00074702 Iteration 2 RMS(Cart)= 0.00077372 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85448 -0.00034 -0.00012 -0.00012 -0.00024 2.85424 R2 2.06833 0.00001 0.00043 -0.00014 0.00028 2.06862 R3 2.07018 0.00003 -0.00024 -0.00028 -0.00052 2.06966 R4 2.07526 -0.00002 0.00053 -0.00028 0.00025 2.07551 R5 2.65224 0.00009 -0.00060 0.00009 -0.00051 2.65173 R6 2.64906 -0.00012 0.00059 -0.00007 0.00052 2.64958 R7 2.62675 -0.00012 0.00054 -0.00007 0.00047 2.62722 R8 2.05522 0.00000 -0.00007 -0.00001 -0.00008 2.05514 R9 2.64865 0.00013 -0.00052 0.00009 -0.00043 2.64821 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64785 -0.00011 0.00051 -0.00006 0.00045 2.64830 R12 2.80367 0.00001 -0.00001 0.00005 0.00004 2.80371 R13 2.63150 0.00011 -0.00052 0.00006 -0.00046 2.63104 R14 2.04938 0.00000 0.00001 0.00000 0.00000 2.04938 R15 2.05493 -0.00001 0.00005 0.00001 0.00006 2.05500 R16 2.57000 0.00001 0.00001 0.00001 0.00002 2.57003 R17 2.29733 0.00000 0.00000 -0.00001 -0.00001 2.29732 R18 1.84232 0.00000 -0.00001 0.00002 0.00001 1.84233 A1 1.94656 0.00001 -0.00007 0.00007 0.00000 1.94656 A2 1.94476 0.00004 0.00060 0.00012 0.00072 1.94549 A3 1.93713 0.00001 -0.00076 0.00009 -0.00068 1.93645 A4 1.88767 -0.00002 0.00078 -0.00014 0.00064 1.88831 A5 1.87499 -0.00001 -0.00118 -0.00025 -0.00142 1.87356 A6 1.86936 -0.00003 0.00063 0.00009 0.00072 1.87008 A7 2.10670 -0.00005 0.00094 0.00011 0.00105 2.10775 A8 2.11178 0.00002 -0.00102 -0.00008 -0.00110 2.11067 A9 2.06458 0.00003 0.00004 -0.00003 0.00001 2.06459 A10 2.11176 -0.00002 0.00000 0.00002 0.00002 2.11178 A11 2.08481 -0.00003 0.00009 -0.00014 -0.00005 2.08476 A12 2.08661 0.00005 -0.00009 0.00012 0.00003 2.08665 A13 2.09814 0.00001 -0.00001 0.00000 -0.00001 2.09813 A14 2.11364 0.00002 -0.00018 0.00010 -0.00009 2.11355 A15 2.07140 -0.00003 0.00019 -0.00010 0.00009 2.07150 A16 2.08317 -0.00001 0.00001 -0.00003 -0.00003 2.08314 A17 2.06224 -0.00002 0.00006 -0.00003 0.00003 2.06227 A18 2.13777 0.00003 -0.00007 0.00006 -0.00001 2.13776 A19 2.09392 0.00000 0.00002 0.00003 0.00005 2.09397 A20 2.08940 0.00002 -0.00019 0.00008 -0.00012 2.08928 A21 2.09986 -0.00003 0.00017 -0.00011 0.00006 2.09992 A22 2.11479 -0.00001 -0.00006 0.00001 -0.00006 2.11474 A23 2.08319 0.00003 -0.00005 0.00008 0.00002 2.08321 A24 2.08520 -0.00001 0.00012 -0.00008 0.00003 2.08524 A25 1.97441 0.00002 -0.00005 0.00008 0.00003 1.97444 A26 2.18389 0.00000 0.00001 0.00004 0.00005 2.18394 A27 2.12489 -0.00002 0.00004 -0.00012 -0.00008 2.12481 A28 1.84004 0.00001 -0.00007 0.00013 0.00006 1.84011 D1 -2.80139 0.00001 0.06230 0.00728 0.06958 -2.73182 D2 0.35793 0.00000 0.06491 0.00698 0.07189 0.42982 D3 -0.68998 0.00001 0.06366 0.00724 0.07090 -0.61908 D4 2.46934 0.00001 0.06627 0.00694 0.07321 2.54256 D5 1.39175 0.00001 0.06435 0.00748 0.07183 1.46359 D6 -1.73211 0.00000 0.06696 0.00719 0.07415 -1.65796 D7 -3.11947 -0.00001 0.00329 -0.00026 0.00303 -3.11644 D8 0.02391 -0.00001 0.00342 -0.00025 0.00317 0.02708 D9 0.00486 0.00000 0.00074 0.00003 0.00077 0.00563 D10 -3.13494 0.00000 0.00087 0.00004 0.00090 -3.13404 D11 3.11946 0.00001 -0.00319 0.00019 -0.00300 3.11646 D12 -0.02367 0.00001 -0.00347 0.00027 -0.00320 -0.02687 D13 -0.00482 0.00000 -0.00066 -0.00009 -0.00075 -0.00557 D14 3.13524 0.00000 -0.00093 -0.00001 -0.00095 3.13429 D15 -0.00210 0.00000 -0.00037 0.00006 -0.00031 -0.00241 D16 -3.13987 0.00000 0.00008 -0.00002 0.00005 -3.13982 D17 3.13770 0.00000 -0.00050 0.00005 -0.00044 3.13726 D18 -0.00007 0.00000 -0.00005 -0.00003 -0.00008 -0.00016 D19 -0.00083 0.00000 -0.00011 -0.00008 -0.00019 -0.00102 D20 -3.13908 -0.00001 0.00021 -0.00011 0.00010 -3.13898 D21 3.13704 0.00000 -0.00054 0.00000 -0.00054 3.13650 D22 -0.00122 0.00000 -0.00023 -0.00002 -0.00025 -0.00147 D23 0.00087 0.00000 0.00019 0.00002 0.00021 0.00108 D24 -3.13699 0.00000 0.00066 -0.00002 0.00063 -3.13635 D25 3.13898 0.00001 -0.00014 0.00004 -0.00010 3.13888 D26 0.00112 0.00000 0.00033 0.00000 0.00033 0.00145 D27 3.13991 0.00001 -0.00048 0.00028 -0.00019 3.13972 D28 -0.00218 0.00000 -0.00041 0.00011 -0.00030 -0.00248 D29 0.00177 0.00000 -0.00015 0.00026 0.00011 0.00187 D30 -3.14032 0.00000 -0.00009 0.00009 0.00000 -3.14033 D31 0.00201 0.00000 0.00020 0.00007 0.00027 0.00228 D32 -3.13805 0.00000 0.00048 -0.00001 0.00047 -3.13758 D33 3.13985 0.00000 -0.00027 0.00011 -0.00016 3.13969 D34 -0.00021 0.00000 0.00001 0.00003 0.00004 -0.00017 D35 3.14115 0.00000 -0.00003 -0.00007 -0.00010 3.14105 D36 0.00004 0.00000 -0.00009 0.00009 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.126047 0.001800 NO RMS Displacement 0.025237 0.001200 NO Predicted change in Energy=-9.258737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000490 -0.001476 -0.000100 2 6 0 0.004330 0.000331 1.510290 3 6 0 1.212189 0.022196 2.224197 4 6 0 1.222938 -0.006008 3.614132 5 6 0 0.017896 -0.054176 4.327854 6 6 0 -1.195485 -0.072324 3.626889 7 6 0 -1.195200 -0.043857 2.234896 8 1 0 -2.141552 -0.054433 1.699293 9 1 0 -2.131538 -0.104636 4.173577 10 6 0 0.082427 -0.079353 5.809896 11 8 0 -1.143393 -0.123475 6.397277 12 1 0 -0.970958 -0.136720 7.356734 13 8 0 1.105804 -0.063961 6.465916 14 1 0 2.155976 0.012485 4.167904 15 1 0 2.153542 0.063629 1.681178 16 1 0 -0.942677 0.387400 -0.399289 17 1 0 0.817871 0.603864 -0.404270 18 1 0 0.125764 -1.019691 -0.391998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510399 0.000000 3 C 2.533505 1.403233 0.000000 4 C 3.815687 2.431294 1.390262 0.000000 5 C 4.328314 2.818124 2.420236 1.401373 0.000000 6 C 3.819435 2.434097 2.788077 2.419366 1.401419 7 C 2.534627 1.402098 2.408319 2.784082 2.419128 8 H 2.734023 2.154885 3.395434 3.871529 3.401845 9 H 4.687386 3.415559 3.872555 3.402237 2.155554 10 C 5.811110 4.301054 3.760840 2.475384 1.483660 11 O 6.499810 5.021477 4.794224 3.655026 2.374005 12 H 7.421799 5.928817 5.579814 4.340200 3.187281 13 O 6.560271 5.076968 4.243928 2.854778 2.398947 14 H 4.692846 3.419450 2.160747 1.085158 2.145091 15 H 2.733275 2.156925 1.087535 2.146435 3.402904 16 H 1.094665 2.166365 3.414601 4.577357 4.843921 17 H 1.095219 2.166020 2.720783 4.084553 4.844169 18 H 1.098310 2.161919 3.018331 4.275560 4.818803 6 7 8 9 10 6 C 0.000000 7 C 1.392284 0.000000 8 H 2.147321 1.087458 0.000000 9 H 1.084485 2.153812 2.474814 0.000000 10 C 2.529552 3.796606 4.673731 2.753148 0.000000 11 O 2.771349 4.163464 4.803347 2.433439 1.359999 12 H 3.737152 5.127586 5.777864 3.388284 1.872330 13 O 3.654597 4.816280 5.767678 3.966971 1.215688 14 H 3.395907 3.869118 4.956538 4.289118 2.646541 15 H 3.875598 3.395914 4.296754 4.960068 4.621285 16 H 4.060217 2.681171 2.456941 4.750431 6.310521 17 H 4.556432 3.381892 3.690055 5.491600 6.294722 18 H 4.335281 3.098027 3.232018 5.174671 6.272927 11 12 13 14 15 11 O 0.000000 12 H 0.974920 0.000000 13 O 2.251030 2.260926 0.000000 14 H 3.984272 4.468626 2.527760 0.000000 15 H 5.757288 6.481865 4.899771 2.487253 0.000000 16 H 6.818693 7.773763 7.178513 5.531859 3.744295 17 H 7.115940 7.998847 6.908571 4.800524 2.534752 18 H 6.964784 7.875614 6.993203 5.097044 3.095727 16 17 18 16 H 0.000000 17 H 1.773812 0.000000 18 H 1.766783 1.764963 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623422 -0.036781 0.015308 2 6 0 2.113408 -0.014323 -0.010344 3 6 0 1.413533 1.201916 -0.010491 4 6 0 0.023532 1.228081 -0.004072 5 6 0 -0.704340 0.030569 -0.000222 6 6 0 -0.017405 -1.190938 -0.004147 7 6 0 1.374782 -1.206091 -0.010494 8 1 0 1.899503 -2.158554 -0.017307 9 1 0 -0.575002 -2.121093 -0.006135 10 6 0 -2.185779 0.111649 0.003180 11 8 0 -2.787499 -1.107994 0.004423 12 1 0 -3.745053 -0.924820 0.007147 13 8 0 -2.829951 1.142636 0.005376 14 1 0 -0.519376 2.167664 -0.005824 15 1 0 1.967668 2.137660 -0.017533 16 1 0 4.018268 -0.972639 -0.392809 17 1 0 4.046485 0.792963 -0.560928 18 1 0 4.000179 0.057188 1.042688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7946384 0.7830832 0.6517662 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6712420787 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001448 0.000017 -0.000044 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140909034 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0094 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 0.000026016 -0.000056497 0.000322050 2 6 -0.000166510 -0.000064604 -0.000227292 3 6 0.000113351 0.000021049 0.000168779 4 6 0.000087130 0.000023393 -0.000181383 5 6 -0.000197757 0.000011061 0.000011920 6 6 0.000116401 0.000017577 0.000160727 7 6 0.000077526 0.000013408 -0.000187830 8 1 -0.000006089 -0.000015264 0.000019398 9 1 -0.000018053 -0.000004650 -0.000020421 10 6 0.000008451 -0.000011568 0.000000021 11 8 -0.000006903 -0.000003116 -0.000001443 12 1 0.000000316 0.000001449 -0.000006008 13 8 0.000006577 0.000004409 0.000001285 14 1 -0.000012374 -0.000007966 0.000020101 15 1 -0.000023127 -0.000018221 -0.000031098 16 1 -0.000008964 0.000022144 -0.000016625 17 1 0.000014410 0.000025816 -0.000030457 18 1 -0.000010400 0.000041580 -0.000001722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322050 RMS 0.000086412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273256 RMS 0.000042995 Search for a local minimum. Step number 10 out of a maximum of 92 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= -1.62D-06 DEPred=-9.26D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.6042D-01 5.2910D-01 Trust test= 1.75D+00 RLast= 1.76D-01 DXMaxT set to 5.29D-01 ITU= 1 1 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00004 0.00986 0.01543 0.01768 0.02064 Eigenvalues --- 0.02108 0.02127 0.02132 0.02134 0.02156 Eigenvalues --- 0.02176 0.02221 0.06661 0.06817 0.07102 Eigenvalues --- 0.14664 0.15998 0.16000 0.16001 0.16008 Eigenvalues --- 0.16071 0.16238 0.16609 0.22012 0.23159 Eigenvalues --- 0.24216 0.24976 0.25006 0.25071 0.25512 Eigenvalues --- 0.30118 0.30268 0.31992 0.34284 0.35074 Eigenvalues --- 0.35128 0.35375 0.35459 0.40816 0.41980 Eigenvalues --- 0.43658 0.45330 0.45459 0.47194 0.52419 Eigenvalues --- 0.52964 0.85485 0.97384 Eigenvalue 1 is 3.60D-05 Eigenvector: D6 D4 D5 D2 D3 1 0.41947 0.41247 0.40945 0.40700 0.40245 D1 D12 D8 D7 D11 1 0.39698 -0.01368 0.01354 0.01306 -0.01283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.80465195D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26749 0.00425 0.35223 -1.62070 0.99672 Iteration 1 RMS(Cart)= 0.01372686 RMS(Int)= 0.00022142 Iteration 2 RMS(Cart)= 0.00022920 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85424 -0.00027 -0.00039 -0.00011 -0.00050 2.85374 R2 2.06862 0.00002 0.00025 -0.00005 0.00020 2.06882 R3 2.06966 0.00004 -0.00008 -0.00015 -0.00023 2.06943 R4 2.07551 -0.00004 0.00027 -0.00026 0.00001 2.07551 R5 2.65173 0.00008 -0.00018 0.00005 -0.00013 2.65159 R6 2.64958 -0.00011 0.00019 -0.00004 0.00014 2.64972 R7 2.62722 -0.00010 0.00016 -0.00004 0.00011 2.62733 R8 2.05514 -0.00001 -0.00004 -0.00001 -0.00005 2.05509 R9 2.64821 0.00011 -0.00014 0.00005 -0.00009 2.64812 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64830 -0.00010 0.00015 -0.00005 0.00009 2.64839 R12 2.80371 -0.00001 0.00002 -0.00005 -0.00003 2.80368 R13 2.63104 0.00009 -0.00016 0.00002 -0.00014 2.63089 R14 2.04938 0.00001 0.00001 0.00001 0.00001 2.04939 R15 2.05500 0.00000 0.00002 0.00002 0.00003 2.05503 R16 2.57003 0.00000 0.00001 -0.00001 0.00000 2.57003 R17 2.29732 0.00001 0.00000 0.00001 0.00000 2.29732 R18 1.84233 -0.00001 0.00001 -0.00002 -0.00001 1.84232 A1 1.94656 0.00000 0.00004 -0.00004 -0.00001 1.94656 A2 1.94549 0.00002 0.00043 -0.00002 0.00041 1.94589 A3 1.93645 0.00002 -0.00033 0.00020 -0.00013 1.93632 A4 1.88831 -0.00002 0.00031 -0.00022 0.00009 1.88840 A5 1.87356 -0.00001 -0.00067 -0.00015 -0.00082 1.87274 A6 1.87008 -0.00001 0.00021 0.00023 0.00044 1.87051 A7 2.10775 -0.00002 0.00042 0.00016 0.00058 2.10833 A8 2.11067 0.00000 -0.00047 -0.00015 -0.00062 2.11006 A9 2.06459 0.00002 0.00003 0.00000 0.00003 2.06462 A10 2.11178 -0.00001 -0.00001 0.00001 0.00000 2.11178 A11 2.08476 -0.00003 -0.00006 -0.00013 -0.00020 2.08456 A12 2.08665 0.00005 0.00007 0.00012 0.00019 2.08684 A13 2.09813 0.00000 0.00001 -0.00003 -0.00002 2.09811 A14 2.11355 0.00002 -0.00003 0.00010 0.00007 2.11363 A15 2.07150 -0.00002 0.00002 -0.00007 -0.00005 2.07144 A16 2.08314 0.00000 -0.00002 0.00002 0.00000 2.08314 A17 2.06227 -0.00002 0.00000 -0.00003 -0.00004 2.06224 A18 2.13776 0.00002 0.00002 0.00002 0.00003 2.13780 A19 2.09397 0.00000 0.00003 0.00001 0.00004 2.09401 A20 2.08928 0.00003 -0.00003 0.00008 0.00005 2.08933 A21 2.09992 -0.00003 0.00000 -0.00008 -0.00008 2.09984 A22 2.11474 -0.00001 -0.00004 -0.00001 -0.00005 2.11469 A23 2.08321 0.00003 0.00003 0.00009 0.00012 2.08333 A24 2.08524 -0.00002 0.00001 -0.00008 -0.00008 2.08516 A25 1.97444 -0.00001 0.00004 -0.00010 -0.00007 1.97437 A26 2.18394 0.00000 0.00002 -0.00001 0.00002 2.18395 A27 2.12481 0.00001 -0.00006 0.00011 0.00005 2.12486 A28 1.84011 -0.00001 0.00004 -0.00010 -0.00006 1.84004 D1 -2.73182 0.00002 0.03182 0.00661 0.03844 -2.69338 D2 0.42982 0.00000 0.03289 0.00599 0.03888 0.46870 D3 -0.61908 0.00000 0.03254 0.00629 0.03883 -0.58025 D4 2.54256 -0.00002 0.03360 0.00567 0.03927 2.58182 D5 1.46359 0.00001 0.03286 0.00670 0.03956 1.50315 D6 -1.65796 0.00000 0.03393 0.00607 0.04000 -1.61796 D7 -3.11644 -0.00002 0.00148 -0.00081 0.00067 -3.11577 D8 0.02708 -0.00002 0.00152 -0.00086 0.00066 0.02774 D9 0.00563 0.00000 0.00044 -0.00020 0.00023 0.00586 D10 -3.13404 -0.00001 0.00047 -0.00025 0.00022 -3.13381 D11 3.11646 0.00002 -0.00144 0.00078 -0.00066 3.11581 D12 -0.02687 0.00002 -0.00156 0.00086 -0.00070 -0.02757 D13 -0.00557 0.00000 -0.00041 0.00017 -0.00023 -0.00580 D14 3.13429 0.00001 -0.00053 0.00025 -0.00028 3.13401 D15 -0.00241 0.00000 -0.00019 0.00012 -0.00007 -0.00248 D16 -3.13982 0.00000 -0.00003 -0.00005 -0.00008 -3.13990 D17 3.13726 0.00000 -0.00023 0.00017 -0.00007 3.13719 D18 -0.00016 0.00000 -0.00007 -0.00001 -0.00007 -0.00023 D19 -0.00102 0.00000 -0.00009 0.00000 -0.00009 -0.00110 D20 -3.13898 -0.00001 0.00001 -0.00016 -0.00014 -3.13913 D21 3.13650 0.00001 -0.00025 0.00017 -0.00008 3.13642 D22 -0.00147 0.00000 -0.00015 0.00001 -0.00014 -0.00160 D23 0.00108 0.00000 0.00012 -0.00004 0.00008 0.00116 D24 -3.13635 -0.00001 0.00033 -0.00020 0.00013 -3.13622 D25 3.13888 0.00001 0.00001 0.00013 0.00014 3.13902 D26 0.00145 0.00000 0.00022 -0.00003 0.00019 0.00164 D27 3.13972 0.00001 -0.00008 0.00032 0.00024 3.13996 D28 -0.00248 0.00001 -0.00007 0.00023 0.00017 -0.00232 D29 0.00187 0.00000 0.00003 0.00016 0.00018 0.00206 D30 -3.14033 0.00000 0.00004 0.00007 0.00011 -3.14022 D31 0.00228 0.00000 0.00013 -0.00005 0.00008 0.00236 D32 -3.13758 0.00000 0.00025 -0.00013 0.00012 -3.13745 D33 3.13969 0.00000 -0.00008 0.00011 0.00003 3.13972 D34 -0.00017 0.00000 0.00004 0.00004 0.00008 -0.00009 D35 3.14105 0.00000 -0.00001 -0.00001 -0.00002 3.14103 D36 0.00004 0.00000 -0.00003 0.00007 0.00005 0.00009 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.069268 0.001800 NO RMS Displacement 0.013727 0.001200 NO Predicted change in Energy=-3.757855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000476 -0.001991 0.000160 2 6 0 0.004885 0.000753 1.510283 3 6 0 1.212434 0.027556 2.224405 4 6 0 1.223014 -0.000575 3.614404 5 6 0 0.018057 -0.053551 4.327830 6 6 0 -1.195131 -0.076467 3.626571 7 6 0 -1.194698 -0.048029 2.234652 8 1 0 -2.140960 -0.062208 1.698937 9 1 0 -2.131204 -0.112391 4.173013 10 6 0 0.082412 -0.078625 5.809868 11 8 0 -1.143366 -0.127926 6.396926 12 1 0 -0.971065 -0.140581 7.356411 13 8 0 1.105585 -0.059112 6.466100 14 1 0 2.155818 0.021656 4.168435 15 1 0 2.153594 0.072808 1.681412 16 1 0 -0.928825 0.419086 -0.399072 17 1 0 0.838260 0.573811 -0.405071 18 1 0 0.089109 -1.024417 -0.390885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510135 0.000000 3 C 2.533632 1.403162 0.000000 4 C 3.815715 2.431289 1.390323 0.000000 5 C 4.328017 2.818101 2.420230 1.401323 0.000000 6 C 3.818848 2.434066 2.788057 2.419366 1.401469 7 C 2.534017 1.402173 2.408341 2.784115 2.419132 8 H 2.733339 2.155042 3.395501 3.871580 3.401839 9 H 4.686671 3.415524 3.872541 3.402253 2.155633 10 C 5.810804 4.301016 3.760820 2.475303 1.483646 11 O 6.499283 5.021387 4.794153 3.654915 2.373941 12 H 7.421299 5.928715 5.579733 4.340069 3.187199 13 O 6.560107 5.076933 4.243925 2.854713 2.398947 14 H 4.693045 3.419462 2.160847 1.085158 2.145014 15 H 2.733536 2.156717 1.087506 2.146583 3.402941 16 H 1.094772 2.166207 3.408947 4.573239 4.843921 17 H 1.095097 2.165985 2.711558 4.078496 4.844241 18 H 1.098315 2.161598 3.034510 4.286762 4.818081 6 7 8 9 10 6 C 0.000000 7 C 1.392209 0.000000 8 H 2.147223 1.087476 0.000000 9 H 1.084491 2.153701 2.474603 0.000000 10 C 2.529606 3.796593 4.673693 2.753276 0.000000 11 O 2.771317 4.163358 4.803188 2.433486 1.360000 12 H 3.737114 5.127474 5.777699 3.388324 1.872284 13 O 3.654658 4.816282 5.767660 3.967101 1.215690 14 H 3.395896 3.869151 4.956587 4.289120 2.646388 15 H 3.875549 3.395841 4.296712 4.960026 4.621349 16 H 4.064762 2.688008 2.470335 4.757325 6.310408 17 H 4.561981 3.389357 3.702314 5.499767 6.294636 18 H 4.322942 3.081386 3.204124 5.156621 6.272472 11 12 13 14 15 11 O 0.000000 12 H 0.974914 0.000000 13 O 2.251067 2.260921 0.000000 14 H 3.984114 4.468435 2.527603 0.000000 15 H 5.757283 6.481869 4.899893 2.487549 0.000000 16 H 6.821352 7.775765 7.176216 5.525857 3.734921 17 H 7.119441 8.001538 6.905435 4.791428 2.516847 18 H 6.956801 7.869290 6.998805 5.113996 3.124166 16 17 18 16 H 0.000000 17 H 1.773857 0.000000 18 H 1.766341 1.765152 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623141 -0.036947 0.015864 2 6 0 2.113415 -0.013827 -0.010570 3 6 0 1.413395 1.202247 -0.010758 4 6 0 0.023329 1.228215 -0.004274 5 6 0 -0.704318 0.030625 -0.000404 6 6 0 -0.017159 -1.190813 -0.004481 7 6 0 1.374955 -1.205786 -0.010896 8 1 0 1.899734 -2.158236 -0.017947 9 1 0 -0.574565 -2.121090 -0.006579 10 6 0 -2.185753 0.111511 0.003257 11 8 0 -2.787230 -1.108253 0.004798 12 1 0 -3.744803 -0.925210 0.007691 13 8 0 -2.830077 1.142406 0.005485 14 1 0 -0.519783 2.167680 -0.005983 15 1 0 1.967560 2.137940 -0.017878 16 1 0 4.018697 -0.956322 -0.427770 17 1 0 4.046996 0.814538 -0.526869 18 1 0 3.998594 0.016123 1.046647 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7945540 0.7831364 0.6518015 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6796338567 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000791 0.000006 -0.000027 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140909337 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0094 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 0.000017220 -0.000053745 0.000165444 2 6 -0.000077944 -0.000037458 -0.000111692 3 6 0.000056391 0.000016560 0.000097841 4 6 0.000048692 0.000015131 -0.000102886 5 6 -0.000106538 0.000007884 0.000002012 6 6 0.000061467 0.000013140 0.000088343 7 6 0.000042368 0.000013298 -0.000104330 8 1 -0.000004573 -0.000016654 0.000011509 9 1 -0.000009717 -0.000003575 -0.000013621 10 6 0.000009558 -0.000010380 -0.000011564 11 8 0.000004917 -0.000000188 0.000009920 12 1 -0.000006330 0.000000956 0.000003670 13 8 -0.000007566 0.000005001 0.000006087 14 1 -0.000008645 -0.000004272 0.000012943 15 1 -0.000013451 -0.000018419 -0.000020144 16 1 -0.000013673 0.000021153 -0.000011831 17 1 0.000013146 0.000032827 -0.000013005 18 1 -0.000005321 0.000018741 -0.000008697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165444 RMS 0.000046734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131889 RMS 0.000023141 Search for a local minimum. Step number 11 out of a maximum of 92 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= -3.04D-07 DEPred=-3.76D-07 R= 8.08D-01 Trust test= 8.08D-01 RLast= 9.60D-02 DXMaxT set to 5.29D-01 ITU= 0 1 1 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00009 0.00983 0.01525 0.01761 0.02080 Eigenvalues --- 0.02108 0.02127 0.02134 0.02144 0.02146 Eigenvalues --- 0.02171 0.02221 0.06696 0.06800 0.07120 Eigenvalues --- 0.13138 0.15998 0.16000 0.16007 0.16014 Eigenvalues --- 0.16103 0.16215 0.16286 0.22003 0.23156 Eigenvalues --- 0.24211 0.24974 0.25005 0.25023 0.25520 Eigenvalues --- 0.29968 0.30211 0.31517 0.34276 0.35071 Eigenvalues --- 0.35127 0.35375 0.35459 0.40653 0.41564 Eigenvalues --- 0.43441 0.44806 0.45335 0.47195 0.52418 Eigenvalues --- 0.52892 0.54034 0.97351 Eigenvalue 1 is 8.84D-05 Eigenvector: D6 D5 D4 D2 D3 1 -0.41837 -0.41187 -0.40934 -0.40633 -0.40284 D1 D12 D7 A5 D11 1 -0.39983 0.00822 -0.00807 0.00766 0.00759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.19689530D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63805 -1.20411 -0.63970 1.51834 -0.31258 Iteration 1 RMS(Cart)= 0.02306341 RMS(Int)= 0.00062267 Iteration 2 RMS(Cart)= 0.00064512 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85374 -0.00013 -0.00027 -0.00010 -0.00037 2.85337 R2 2.06882 0.00003 -0.00025 0.00009 -0.00016 2.06866 R3 2.06943 0.00003 0.00048 0.00012 0.00060 2.07003 R4 2.07551 -0.00002 -0.00041 0.00016 -0.00025 2.07526 R5 2.65159 0.00004 0.00069 -0.00003 0.00066 2.65226 R6 2.64972 -0.00006 -0.00068 0.00001 -0.00067 2.64905 R7 2.62733 -0.00006 -0.00063 -0.00001 -0.00064 2.62669 R8 2.05509 0.00000 0.00006 0.00000 0.00006 2.05515 R9 2.64812 0.00006 0.00062 0.00000 0.00063 2.64874 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64839 -0.00005 -0.00062 0.00000 -0.00062 2.64777 R12 2.80368 0.00001 -0.00002 0.00003 0.00001 2.80369 R13 2.63089 0.00005 0.00062 0.00001 0.00063 2.63152 R14 2.04939 0.00000 0.00000 0.00000 0.00000 2.04940 R15 2.05503 0.00000 -0.00006 0.00000 -0.00006 2.05497 R16 2.57003 0.00000 -0.00001 0.00001 0.00000 2.57002 R17 2.29732 0.00000 0.00001 0.00000 0.00001 2.29733 R18 1.84232 0.00000 0.00000 0.00001 0.00000 1.84232 A1 1.94656 -0.00001 0.00008 -0.00005 0.00003 1.94658 A2 1.94589 0.00000 -0.00054 -0.00007 -0.00061 1.94528 A3 1.93632 0.00003 0.00088 0.00013 0.00101 1.93733 A4 1.88840 -0.00001 -0.00091 0.00000 -0.00091 1.88749 A5 1.87274 -0.00001 0.00119 0.00002 0.00121 1.87395 A6 1.87051 0.00000 -0.00071 -0.00002 -0.00073 1.86979 A7 2.10833 -0.00001 -0.00098 -0.00005 -0.00102 2.10731 A8 2.11006 0.00000 0.00104 0.00003 0.00107 2.11113 A9 2.06462 0.00001 -0.00001 0.00001 0.00000 2.06462 A10 2.11178 0.00000 -0.00002 -0.00001 -0.00003 2.11175 A11 2.08456 -0.00002 -0.00019 -0.00002 -0.00021 2.08435 A12 2.08684 0.00003 0.00021 0.00003 0.00024 2.08708 A13 2.09811 0.00000 0.00001 0.00002 0.00003 2.09813 A14 2.11363 0.00001 0.00025 -0.00002 0.00023 2.11386 A15 2.07144 -0.00002 -0.00025 0.00000 -0.00025 2.07119 A16 2.08314 0.00000 0.00000 -0.00001 -0.00001 2.08313 A17 2.06224 -0.00001 -0.00010 -0.00001 -0.00011 2.06213 A18 2.13780 0.00002 0.00010 0.00002 0.00012 2.13792 A19 2.09401 0.00000 -0.00001 0.00000 -0.00002 2.09399 A20 2.08933 0.00002 0.00025 0.00000 0.00025 2.08958 A21 2.09984 -0.00002 -0.00024 0.00000 -0.00023 2.09961 A22 2.11469 0.00000 0.00004 -0.00001 0.00003 2.11473 A23 2.08333 0.00002 0.00011 0.00001 0.00012 2.08345 A24 2.08516 -0.00001 -0.00016 0.00000 -0.00016 2.08500 A25 1.97437 0.00001 0.00001 0.00006 0.00007 1.97444 A26 2.18395 0.00000 -0.00003 0.00000 -0.00002 2.18393 A27 2.12486 -0.00001 0.00001 -0.00006 -0.00005 2.12481 A28 1.84004 0.00001 0.00001 0.00005 0.00006 1.84011 D1 -2.69338 0.00002 -0.06281 -0.00003 -0.06284 -2.75622 D2 0.46870 0.00000 -0.06587 0.00004 -0.06583 0.40286 D3 -0.58025 -0.00001 -0.06430 -0.00011 -0.06441 -0.64467 D4 2.58182 -0.00002 -0.06736 -0.00005 -0.06741 2.51442 D5 1.50315 0.00001 -0.06496 -0.00010 -0.06506 1.43809 D6 -1.61796 0.00000 -0.06803 -0.00003 -0.06806 -1.68601 D7 -3.11577 -0.00002 -0.00380 -0.00004 -0.00385 -3.11962 D8 0.02774 -0.00002 -0.00399 -0.00016 -0.00415 0.02359 D9 0.00586 -0.00001 -0.00081 -0.00011 -0.00092 0.00494 D10 -3.13381 -0.00001 -0.00100 -0.00022 -0.00122 -3.13503 D11 3.11581 0.00002 0.00372 0.00012 0.00383 3.11964 D12 -0.02757 0.00002 0.00400 0.00005 0.00406 -0.02351 D13 -0.00580 0.00001 0.00074 0.00018 0.00092 -0.00488 D14 3.13401 0.00001 0.00103 0.00012 0.00115 3.13515 D15 -0.00248 0.00000 0.00039 -0.00008 0.00031 -0.00217 D16 -3.13990 0.00000 -0.00017 0.00001 -0.00016 -3.14006 D17 3.13719 0.00000 0.00058 0.00003 0.00061 3.13780 D18 -0.00023 0.00000 0.00001 0.00012 0.00014 -0.00009 D19 -0.00110 0.00000 0.00012 0.00020 0.00032 -0.00078 D20 -3.13913 0.00000 -0.00034 0.00017 -0.00018 -3.13930 D21 3.13642 0.00001 0.00067 0.00011 0.00078 3.13720 D22 -0.00160 0.00000 0.00021 0.00008 0.00028 -0.00132 D23 0.00116 0.00000 -0.00019 -0.00013 -0.00032 0.00085 D24 -3.13622 0.00000 -0.00076 -0.00005 -0.00081 -3.13703 D25 3.13902 0.00000 0.00029 -0.00009 0.00020 3.13923 D26 0.00164 0.00000 -0.00027 -0.00002 -0.00029 0.00135 D27 3.13996 0.00000 0.00064 -0.00011 0.00053 3.14049 D28 -0.00232 0.00001 0.00066 0.00001 0.00067 -0.00165 D29 0.00206 0.00000 0.00016 -0.00014 0.00002 0.00207 D30 -3.14022 0.00000 0.00018 -0.00003 0.00015 -3.14007 D31 0.00236 0.00000 -0.00025 -0.00007 -0.00031 0.00204 D32 -3.13745 0.00000 -0.00053 0.00000 -0.00054 -3.13799 D33 3.13972 0.00000 0.00032 -0.00014 0.00018 3.13990 D34 -0.00009 0.00000 0.00004 -0.00008 -0.00004 -0.00013 D35 3.14103 0.00000 0.00009 0.00008 0.00017 3.14120 D36 0.00009 0.00000 0.00008 -0.00003 0.00004 0.00013 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.115665 0.001800 NO RMS Displacement 0.023066 0.001200 NO Predicted change in Energy=-1.050850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000449 -0.000390 0.000298 2 6 0 0.003941 -0.001588 1.510231 3 6 0 1.212180 0.017157 2.224133 4 6 0 1.222959 -0.010020 3.613809 5 6 0 0.017603 -0.054282 4.327810 6 6 0 -1.195630 -0.069846 3.627080 7 6 0 -1.195396 -0.042427 2.234810 8 1 0 -2.141922 -0.051378 1.699518 9 1 0 -2.131885 -0.099763 4.173575 10 6 0 0.082415 -0.078933 5.809839 11 8 0 -1.143365 -0.120108 6.397515 12 1 0 -0.970744 -0.133159 7.356939 13 8 0 1.105978 -0.065425 6.465619 14 1 0 2.155934 0.005823 4.167770 15 1 0 2.153386 0.055033 1.680592 16 1 0 -0.951234 0.367553 -0.398404 17 1 0 0.803356 0.625545 -0.402239 18 1 0 0.150316 -1.013996 -0.394516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509940 0.000000 3 C 2.533026 1.403513 0.000000 4 C 3.815008 2.431279 1.389984 0.000000 5 C 4.327885 2.818104 2.420243 1.401655 0.000000 6 C 3.819271 2.434066 2.788078 2.419365 1.401142 7 C 2.534307 1.401817 2.408338 2.784086 2.419124 8 H 2.734201 2.154771 3.395574 3.871517 3.401687 9 H 4.687124 3.415375 3.872566 3.402406 2.155495 10 C 5.810663 4.301019 3.760704 2.475507 1.483651 11 O 6.499614 5.021544 4.794221 3.655219 2.373997 12 H 7.421540 5.928854 5.579735 4.340335 3.187267 13 O 6.559633 5.076852 4.243619 2.854745 2.398939 14 H 4.692318 3.419596 2.160677 1.085157 2.145154 15 H 2.732300 2.156929 1.087538 2.146452 3.403128 16 H 1.094686 2.165990 3.417724 4.579032 4.842901 17 H 1.095415 2.165618 2.726738 4.087622 4.842823 18 H 1.098182 2.162050 3.008015 4.269099 4.820688 6 7 8 9 10 6 C 0.000000 7 C 1.392540 0.000000 8 H 2.147395 1.087441 0.000000 9 H 1.084493 2.153859 2.474550 0.000000 10 C 2.529411 3.796705 4.673668 2.753347 0.000000 11 O 2.771384 4.163755 4.803438 2.433823 1.359998 12 H 3.737168 5.127856 5.777954 3.388683 1.872325 13 O 3.654411 4.816285 5.767562 3.967165 1.215693 14 H 3.395740 3.869119 4.956522 4.289123 2.646329 15 H 3.875605 3.395732 4.296668 4.960088 4.621423 16 H 4.056547 2.676101 2.448371 4.745031 6.309522 17 H 4.551365 3.375681 3.681069 5.484504 6.293326 18 H 4.344678 3.109380 3.250534 5.187651 6.274789 11 12 13 14 15 11 O 0.000000 12 H 0.974916 0.000000 13 O 2.251038 2.260932 0.000000 14 H 3.984093 4.468359 2.527369 0.000000 15 H 5.757483 6.482015 4.899802 2.487666 0.000000 16 H 6.816102 7.771515 7.178747 5.534915 3.749474 17 H 7.112129 7.995492 6.909160 4.806090 2.546812 18 H 6.971681 7.881479 6.991032 5.086943 3.075904 16 17 18 16 H 0.000000 17 H 1.773460 0.000000 18 H 1.766948 1.764827 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.623041 -0.036625 0.013323 2 6 0 2.113425 -0.014739 -0.009061 3 6 0 1.413512 1.201802 -0.009035 4 6 0 0.023787 1.228039 -0.003404 5 6 0 -0.704305 0.030329 -0.000256 6 6 0 -0.017566 -1.190972 -0.003793 7 6 0 1.374879 -1.206226 -0.009350 8 1 0 1.899309 -2.158835 -0.015478 9 1 0 -0.574937 -2.121273 -0.005680 10 6 0 -2.185719 0.111714 0.002740 11 8 0 -2.787690 -1.107804 0.004278 12 1 0 -3.745203 -0.924431 0.006552 13 8 0 -2.829676 1.142842 0.004333 14 1 0 -0.519350 2.167489 -0.004794 15 1 0 1.968112 2.137282 -0.015025 16 1 0 4.016879 -0.982628 -0.371786 17 1 0 4.044514 0.777619 -0.586094 18 1 0 4.003283 0.084548 1.036425 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7947234 0.7831362 0.6518016 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6817787335 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001319 -0.000019 0.000045 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140908854 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0094 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 0.000001823 0.000047629 0.000021479 2 6 -0.000066052 0.000063004 -0.000021352 3 6 0.000022254 -0.000010559 0.000021992 4 6 0.000014110 -0.000027109 -0.000032243 5 6 -0.000035102 -0.000003447 0.000000717 6 6 0.000018408 -0.000030658 0.000033421 7 6 0.000017007 -0.000009220 -0.000024332 8 1 0.000004065 0.000017725 0.000001214 9 1 -0.000001837 0.000006600 -0.000000458 10 6 -0.000004369 0.000010586 0.000004811 11 8 -0.000004245 -0.000000804 -0.000004130 12 1 0.000000040 -0.000000500 -0.000003032 13 8 0.000003033 -0.000001946 -0.000001303 14 1 -0.000000780 0.000006332 0.000001558 15 1 0.000004089 0.000018764 0.000002692 16 1 0.000014397 -0.000020972 0.000011722 17 1 0.000001389 -0.000038934 -0.000001722 18 1 0.000011772 -0.000026491 -0.000011033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066052 RMS 0.000020849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029783 RMS 0.000011802 Search for a local minimum. Step number 12 out of a maximum of 92 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= 4.84D-07 DEPred=-1.05D-06 R=-4.60D-01 Trust test=-4.60D-01 RLast= 1.61D-01 DXMaxT set to 2.65D-01 ITU= -1 0 1 1 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00006 0.00970 0.01614 0.01732 0.01869 Eigenvalues --- 0.02112 0.02120 0.02132 0.02136 0.02156 Eigenvalues --- 0.02220 0.02291 0.06617 0.06726 0.07038 Eigenvalues --- 0.12768 0.15459 0.16000 0.16007 0.16010 Eigenvalues --- 0.16062 0.16132 0.16247 0.22004 0.23145 Eigenvalues --- 0.24098 0.24783 0.25004 0.25184 0.25570 Eigenvalues --- 0.30219 0.30259 0.31398 0.34246 0.34976 Eigenvalues --- 0.35094 0.35276 0.35383 0.35464 0.41029 Eigenvalues --- 0.42306 0.43896 0.45331 0.46116 0.47215 Eigenvalues --- 0.52426 0.52972 0.97353 Eigenvalue 1 is 6.12D-05 Eigenvector: D6 D5 D4 D2 D3 1 0.41851 0.41141 0.40972 0.40670 0.40261 D1 D12 D7 D11 A5 1 0.39959 -0.00866 0.00859 -0.00827 -0.00793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.40877166D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53071 0.77031 0.00496 -0.63944 0.33346 Iteration 1 RMS(Cart)= 0.01731819 RMS(Int)= 0.00035180 Iteration 2 RMS(Cart)= 0.00036432 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85337 -0.00002 -0.00010 -0.00002 -0.00012 2.85325 R2 2.06866 -0.00002 0.00016 0.00003 0.00019 2.06885 R3 2.07003 -0.00002 -0.00041 0.00004 -0.00037 2.06967 R4 2.07526 0.00003 0.00011 0.00006 0.00017 2.07544 R5 2.65226 0.00002 -0.00035 0.00001 -0.00034 2.65192 R6 2.64905 -0.00002 0.00036 -0.00002 0.00035 2.64940 R7 2.62669 -0.00002 0.00034 -0.00003 0.00031 2.62700 R8 2.05515 0.00000 -0.00005 0.00000 -0.00005 2.05510 R9 2.64874 0.00002 -0.00032 0.00002 -0.00029 2.64845 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64777 -0.00002 0.00032 -0.00003 0.00029 2.64806 R12 2.80369 0.00000 0.00001 -0.00001 0.00000 2.80369 R13 2.63152 0.00002 -0.00034 0.00002 -0.00031 2.63121 R14 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R15 2.05497 0.00000 0.00005 0.00000 0.00004 2.05501 R16 2.57002 0.00000 0.00001 0.00000 0.00001 2.57003 R17 2.29733 0.00000 0.00000 0.00000 0.00000 2.29732 R18 1.84232 0.00000 0.00000 0.00000 0.00000 1.84232 A1 1.94658 0.00000 0.00001 -0.00007 -0.00006 1.94653 A2 1.94528 0.00002 0.00052 -0.00005 0.00047 1.94575 A3 1.93733 -0.00001 -0.00054 0.00009 -0.00045 1.93689 A4 1.88749 0.00001 0.00046 0.00000 0.00046 1.88795 A5 1.87395 0.00000 -0.00098 0.00002 -0.00096 1.87298 A6 1.86979 -0.00002 0.00051 0.00002 0.00053 1.87032 A7 2.10731 -0.00003 0.00074 -0.00002 0.00072 2.10803 A8 2.11113 0.00003 -0.00078 0.00002 -0.00076 2.11037 A9 2.06462 0.00000 0.00000 0.00000 0.00001 2.06463 A10 2.11175 0.00000 0.00002 0.00000 0.00002 2.11177 A11 2.08435 0.00000 -0.00001 -0.00002 -0.00004 2.08432 A12 2.08708 0.00000 0.00000 0.00002 0.00002 2.08710 A13 2.09813 0.00000 -0.00002 0.00000 -0.00001 2.09812 A14 2.11386 0.00000 -0.00006 0.00002 -0.00004 2.11381 A15 2.07119 0.00000 0.00008 -0.00002 0.00006 2.07125 A16 2.08313 0.00000 -0.00001 0.00000 0.00000 2.08313 A17 2.06213 0.00000 0.00003 -0.00001 0.00002 2.06214 A18 2.13792 0.00000 -0.00003 0.00001 -0.00002 2.13790 A19 2.09399 0.00000 0.00003 -0.00001 0.00002 2.09402 A20 2.08958 0.00000 -0.00009 0.00002 -0.00007 2.08951 A21 2.09961 0.00000 0.00006 -0.00001 0.00004 2.09965 A22 2.11473 0.00000 -0.00004 0.00000 -0.00003 2.11469 A23 2.08345 0.00000 0.00000 0.00002 0.00003 2.08348 A24 2.08500 0.00000 0.00003 -0.00002 0.00001 2.08501 A25 1.97444 0.00000 -0.00002 -0.00002 -0.00004 1.97440 A26 2.18393 0.00000 0.00003 -0.00001 0.00002 2.18395 A27 2.12481 0.00001 0.00000 0.00002 0.00002 2.12483 A28 1.84011 0.00000 -0.00001 -0.00002 -0.00003 1.84008 D1 -2.75622 -0.00002 0.04782 -0.00022 0.04760 -2.70862 D2 0.40286 0.00000 0.04945 -0.00001 0.04944 0.45231 D3 -0.64467 0.00001 0.04878 -0.00031 0.04847 -0.59620 D4 2.51442 0.00003 0.05041 -0.00010 0.05032 2.56473 D5 1.43809 -0.00001 0.04941 -0.00025 0.04915 1.48724 D6 -1.68601 0.00001 0.05104 -0.00004 0.05100 -1.63501 D7 -3.11962 0.00002 0.00217 0.00012 0.00230 -3.11732 D8 0.02359 0.00002 0.00232 0.00007 0.00239 0.02599 D9 0.00494 0.00001 0.00057 -0.00008 0.00049 0.00543 D10 -3.13503 0.00001 0.00072 -0.00013 0.00059 -3.13445 D11 3.11964 -0.00003 -0.00217 -0.00012 -0.00229 3.11735 D12 -0.02351 -0.00002 -0.00229 -0.00009 -0.00238 -0.02589 D13 -0.00488 -0.00001 -0.00059 0.00009 -0.00050 -0.00538 D14 3.13515 -0.00001 -0.00071 0.00012 -0.00058 3.13457 D15 -0.00217 0.00000 -0.00018 -0.00002 -0.00020 -0.00237 D16 -3.14006 0.00000 0.00004 0.00008 0.00012 -3.13995 D17 3.13780 0.00000 -0.00033 0.00003 -0.00030 3.13750 D18 -0.00009 0.00000 -0.00011 0.00013 0.00002 -0.00007 D19 -0.00078 0.00000 -0.00021 0.00013 -0.00009 -0.00087 D20 -3.13930 0.00000 0.00001 0.00014 0.00015 -3.13915 D21 3.13720 -0.00001 -0.00043 0.00003 -0.00040 3.13680 D22 -0.00132 0.00000 -0.00021 0.00005 -0.00016 -0.00148 D23 0.00085 0.00000 0.00020 -0.00012 0.00007 0.00092 D24 -3.13703 0.00000 0.00047 -0.00003 0.00043 -3.13660 D25 3.13923 -0.00001 -0.00003 -0.00014 -0.00017 3.13906 D26 0.00135 0.00000 0.00024 -0.00005 0.00019 0.00154 D27 3.14049 0.00000 -0.00011 -0.00001 -0.00012 3.14038 D28 -0.00165 0.00000 -0.00023 0.00006 -0.00017 -0.00182 D29 0.00207 0.00000 0.00012 0.00001 0.00013 0.00220 D30 -3.14007 0.00000 0.00000 0.00007 0.00007 -3.14000 D31 0.00204 0.00001 0.00021 0.00001 0.00023 0.00227 D32 -3.13799 0.00000 0.00033 -0.00002 0.00031 -3.13768 D33 3.13990 0.00000 -0.00006 -0.00007 -0.00013 3.13976 D34 -0.00013 0.00000 0.00006 -0.00011 -0.00005 -0.00018 D35 3.14120 0.00000 -0.00010 0.00004 -0.00007 3.14113 D36 0.00013 0.00000 0.00001 -0.00002 -0.00001 0.00012 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.086887 0.001800 NO RMS Displacement 0.017318 0.001200 NO Predicted change in Energy=-5.647780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000432 -0.001376 0.000373 2 6 0 0.004617 -0.000171 1.510240 3 6 0 1.212412 0.024604 2.224360 4 6 0 1.223014 -0.003090 3.614190 5 6 0 0.017857 -0.053704 4.327801 6 6 0 -1.195247 -0.074986 3.626693 7 6 0 -1.194848 -0.046988 2.234600 8 1 0 -2.141226 -0.060113 1.699087 9 1 0 -2.131450 -0.109432 4.173016 10 6 0 0.082404 -0.078441 5.809839 11 8 0 -1.143335 -0.125897 6.397135 12 1 0 -0.970913 -0.138414 7.356601 13 8 0 1.105700 -0.060062 6.465913 14 1 0 2.155787 0.017520 4.168334 15 1 0 2.153495 0.067722 1.681051 16 1 0 -0.934601 0.406953 -0.398566 17 1 0 0.829870 0.587356 -0.403978 18 1 0 0.104338 -1.021683 -0.392312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509876 0.000000 3 C 2.533335 1.403335 0.000000 4 C 3.815298 2.431277 1.390146 0.000000 5 C 4.327784 2.818101 2.420239 1.401501 0.000000 6 C 3.818796 2.434059 2.788060 2.419362 1.401295 7 C 2.533867 1.402001 2.408346 2.784108 2.419130 8 H 2.733511 2.154971 3.395582 3.871561 3.401738 9 H 4.686563 3.415421 3.872549 3.402356 2.155594 10 C 5.810568 4.301015 3.760744 2.475388 1.483649 11 O 6.499254 5.021489 4.794189 3.655062 2.373968 12 H 7.421234 5.928803 5.579729 4.340192 3.187236 13 O 6.559740 5.076876 4.243740 2.854704 2.398951 14 H 4.692712 3.419548 2.160797 1.085157 2.145052 15 H 2.732921 2.156725 1.087512 2.146587 3.403083 16 H 1.094786 2.165968 3.411099 4.574456 4.843338 17 H 1.095220 2.165747 2.714993 4.080301 4.843558 18 H 1.098273 2.161744 3.028121 4.282643 4.819121 6 7 8 9 10 6 C 0.000000 7 C 1.392375 0.000000 8 H 2.147269 1.087464 0.000000 9 H 1.084496 2.153736 2.474441 0.000000 10 C 2.529532 3.796670 4.673666 2.753416 0.000000 11 O 2.771396 4.163602 4.803309 2.433793 1.360002 12 H 3.737186 5.127709 5.777822 3.388642 1.872310 13 O 3.654553 4.816296 5.767596 3.967235 1.215692 14 H 3.395786 3.869141 4.956565 4.289119 2.646255 15 H 3.875559 3.395729 4.296661 4.960043 4.621436 16 H 4.062377 2.684651 2.464597 4.753784 6.309849 17 H 4.559178 3.385848 3.697230 5.495799 6.293927 18 H 4.328690 3.088459 3.215762 5.164608 6.273505 11 12 13 14 15 11 O 0.000000 12 H 0.974915 0.000000 13 O 2.251050 2.260926 0.000000 14 H 3.984010 4.468290 2.527365 0.000000 15 H 5.757432 6.481997 4.899909 2.487790 0.000000 16 H 6.819755 7.774404 7.176490 5.527995 3.738479 17 H 7.117402 7.999759 6.905841 4.794664 2.523757 18 H 6.961014 7.872864 6.997335 5.107630 3.112023 16 17 18 16 H 0.000000 17 H 1.773678 0.000000 18 H 1.766475 1.765089 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.622940 -0.036831 0.014782 2 6 0 2.113438 -0.014107 -0.009987 3 6 0 1.413394 1.202153 -0.009978 4 6 0 0.023505 1.228169 -0.003813 5 6 0 -0.704294 0.030462 -0.000344 6 6 0 -0.017264 -1.190850 -0.004207 7 6 0 1.375016 -1.205887 -0.010312 8 1 0 1.899605 -2.158431 -0.016981 9 1 0 -0.574533 -2.121214 -0.006256 10 6 0 -2.185722 0.111560 0.003025 11 8 0 -2.787410 -1.108101 0.004708 12 1 0 -3.744960 -0.924927 0.007286 13 8 0 -2.829901 1.142548 0.004841 14 1 0 -0.519743 2.167554 -0.005323 15 1 0 1.967843 2.137688 -0.016498 16 1 0 4.017879 -0.963096 -0.414884 17 1 0 4.045969 0.805760 -0.542526 18 1 0 4.000351 0.033082 1.043799 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7946328 0.7831563 0.6518155 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6842703601 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000994 0.000012 -0.000032 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=98503703. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.140909550 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0094 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 0.000005049 0.000013353 -0.000013680 2 6 -0.000014837 0.000008428 0.000006174 3 6 0.000003679 -0.000001904 0.000006136 4 6 0.000003545 -0.000003834 -0.000005663 5 6 -0.000006577 -0.000003349 -0.000001240 6 6 0.000002550 -0.000004043 0.000006850 7 6 0.000005162 -0.000001988 -0.000004735 8 1 0.000000910 0.000003725 -0.000000564 9 1 -0.000000505 0.000000860 -0.000001167 10 6 -0.000000808 0.000003213 -0.000000222 11 8 -0.000000416 -0.000000434 0.000000067 12 1 -0.000002500 0.000000169 0.000000238 13 8 -0.000002463 -0.000000186 0.000000943 14 1 -0.000000881 0.000001652 0.000001707 15 1 0.000001514 0.000004409 0.000001449 16 1 0.000003923 -0.000006135 0.000002454 17 1 -0.000000598 -0.000008806 0.000001275 18 1 0.000003252 -0.000005131 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014837 RMS 0.000004832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010033 RMS 0.000002766 Search for a local minimum. Step number 13 out of a maximum of 92 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 13 DE= -6.97D-07 DEPred=-5.65D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.21D-01 DXMaxT set to 2.65D-01 ITU= 0 -1 0 1 1 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00006 0.00974 0.01587 0.01760 0.01951 Eigenvalues --- 0.02112 0.02122 0.02132 0.02136 0.02155 Eigenvalues --- 0.02220 0.02241 0.06740 0.06800 0.07071 Eigenvalues --- 0.13490 0.15595 0.16000 0.16008 0.16010 Eigenvalues --- 0.16044 0.16138 0.16255 0.22002 0.23149 Eigenvalues --- 0.24135 0.24842 0.25004 0.25184 0.25613 Eigenvalues --- 0.30145 0.30318 0.31416 0.34286 0.35069 Eigenvalues --- 0.35119 0.35374 0.35459 0.36856 0.40995 Eigenvalues --- 0.42434 0.43887 0.45333 0.46440 0.47231 Eigenvalues --- 0.52427 0.52973 0.97355 Eigenvalue 1 is 6.12D-05 Eigenvector: D6 D4 D5 D2 D3 1 -0.41873 -0.41127 -0.41052 -0.40639 -0.40307 D1 D12 D8 D7 D11 1 -0.39819 0.01168 -0.01127 -0.01112 0.01076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.64893625D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14141 -0.14394 -0.10243 0.17714 -0.07219 Iteration 1 RMS(Cart)= 0.00280835 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85325 0.00001 0.00002 0.00001 0.00003 2.85328 R2 2.06885 -0.00001 0.00003 -0.00001 0.00002 2.06887 R3 2.06967 -0.00001 -0.00007 -0.00001 -0.00007 2.06959 R4 2.07544 0.00000 0.00004 -0.00001 0.00003 2.07547 R5 2.65192 0.00001 -0.00007 0.00002 -0.00005 2.65187 R6 2.64940 0.00000 0.00007 -0.00002 0.00006 2.64946 R7 2.62700 0.00000 0.00007 -0.00001 0.00005 2.62705 R8 2.05510 0.00000 -0.00001 0.00000 -0.00001 2.05509 R9 2.64845 0.00000 -0.00006 0.00001 -0.00005 2.64840 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64806 0.00000 0.00006 -0.00001 0.00005 2.64811 R12 2.80369 0.00000 0.00001 0.00000 0.00000 2.80369 R13 2.63121 0.00001 -0.00006 0.00001 -0.00005 2.63116 R14 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R15 2.05501 0.00000 0.00001 0.00000 0.00001 2.05502 R16 2.57003 0.00000 0.00000 0.00000 0.00000 2.57003 R17 2.29732 0.00000 0.00000 0.00000 0.00000 2.29732 R18 1.84232 0.00000 0.00000 0.00000 0.00000 1.84232 A1 1.94653 0.00000 -0.00001 0.00000 0.00000 1.94652 A2 1.94575 0.00000 0.00008 0.00002 0.00010 1.94585 A3 1.93689 0.00000 -0.00010 -0.00002 -0.00012 1.93676 A4 1.88795 0.00000 0.00010 0.00001 0.00011 1.88806 A5 1.87298 0.00000 -0.00016 0.00000 -0.00016 1.87282 A6 1.87032 0.00000 0.00008 -0.00001 0.00008 1.87039 A7 2.10803 -0.00001 0.00012 -0.00001 0.00011 2.10814 A8 2.11037 0.00001 -0.00012 0.00002 -0.00011 2.11026 A9 2.06463 0.00000 0.00000 0.00000 -0.00001 2.06462 A10 2.11177 0.00000 0.00000 0.00000 0.00001 2.11178 A11 2.08432 0.00000 0.00001 -0.00001 0.00000 2.08432 A12 2.08710 0.00000 -0.00002 0.00001 -0.00001 2.08709 A13 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A14 2.11381 0.00000 -0.00002 0.00001 -0.00001 2.11380 A15 2.07125 0.00000 0.00002 -0.00001 0.00001 2.07126 A16 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A17 2.06214 0.00000 0.00001 -0.00001 0.00000 2.06215 A18 2.13790 0.00000 -0.00001 0.00000 0.00000 2.13790 A19 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A20 2.08951 0.00000 -0.00002 0.00001 -0.00001 2.08950 A21 2.09965 0.00000 0.00002 -0.00001 0.00001 2.09966 A22 2.11469 0.00000 0.00000 0.00000 0.00000 2.11469 A23 2.08348 0.00000 -0.00001 0.00001 0.00000 2.08348 A24 2.08501 0.00000 0.00001 -0.00001 0.00000 2.08501 A25 1.97440 0.00000 0.00000 -0.00001 0.00000 1.97440 A26 2.18395 0.00000 0.00001 0.00000 0.00001 2.18396 A27 2.12483 0.00000 -0.00001 0.00001 0.00000 2.12483 A28 1.84008 0.00000 0.00001 -0.00001 0.00000 1.84008 D1 -2.70862 0.00000 0.00788 -0.00025 0.00763 -2.70099 D2 0.45231 0.00000 0.00827 -0.00027 0.00799 0.46030 D3 -0.59620 0.00000 0.00806 -0.00022 0.00784 -0.58835 D4 2.56473 0.00000 0.00845 -0.00024 0.00820 2.57294 D5 1.48724 0.00000 0.00815 -0.00023 0.00792 1.49516 D6 -1.63501 0.00000 0.00854 -0.00026 0.00828 -1.62673 D7 -3.11732 0.00000 0.00048 0.00001 0.00049 -3.11683 D8 0.02599 0.00000 0.00051 0.00002 0.00052 0.02651 D9 0.00543 0.00000 0.00010 0.00004 0.00014 0.00557 D10 -3.13445 0.00000 0.00013 0.00004 0.00017 -3.13428 D11 3.11735 0.00000 -0.00048 -0.00001 -0.00049 3.11685 D12 -0.02589 0.00000 -0.00050 -0.00002 -0.00052 -0.02641 D13 -0.00538 0.00000 -0.00010 -0.00003 -0.00014 -0.00552 D14 3.13457 0.00000 -0.00012 -0.00004 -0.00017 3.13440 D15 -0.00237 0.00000 -0.00004 0.00000 -0.00004 -0.00242 D16 -3.13995 0.00000 0.00003 -0.00001 0.00002 -3.13993 D17 3.13750 0.00000 -0.00007 0.00000 -0.00007 3.13742 D18 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D19 -0.00087 0.00000 -0.00002 -0.00004 -0.00006 -0.00092 D20 -3.13915 0.00000 0.00004 -0.00001 0.00004 -3.13911 D21 3.13680 0.00000 -0.00009 -0.00003 -0.00012 3.13668 D22 -0.00148 0.00000 -0.00003 0.00000 -0.00002 -0.00151 D23 0.00092 0.00000 0.00002 0.00004 0.00006 0.00098 D24 -3.13660 0.00000 0.00010 0.00003 0.00012 -3.13648 D25 3.13906 0.00000 -0.00005 0.00001 -0.00004 3.13902 D26 0.00154 0.00000 0.00003 -0.00001 0.00002 0.00156 D27 3.14038 0.00000 -0.00006 0.00001 -0.00004 3.14033 D28 -0.00182 0.00000 -0.00007 0.00000 -0.00006 -0.00188 D29 0.00220 0.00000 0.00001 0.00005 0.00006 0.00225 D30 -3.14000 0.00000 0.00000 0.00004 0.00004 -3.13996 D31 0.00227 0.00000 0.00004 -0.00001 0.00004 0.00231 D32 -3.13768 0.00000 0.00007 0.00000 0.00007 -3.13761 D33 3.13976 0.00000 -0.00003 0.00001 -0.00002 3.13974 D34 -0.00018 0.00000 -0.00001 0.00002 0.00001 -0.00017 D35 3.14113 0.00000 -0.00001 0.00000 -0.00001 3.14112 D36 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00013 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.014077 0.001800 NO RMS Displacement 0.002808 0.001200 NO Predicted change in Energy=-4.231745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000420 -0.001584 0.000358 2 6 0 0.004716 0.000120 1.510240 3 6 0 1.212435 0.025881 2.224398 4 6 0 1.223016 -0.001943 3.614254 5 6 0 0.017899 -0.053629 4.327802 6 6 0 -1.195187 -0.075780 3.626635 7 6 0 -1.194765 -0.047648 2.234571 8 1 0 -2.141119 -0.061386 1.699023 9 1 0 -2.131376 -0.110944 4.172936 10 6 0 0.082406 -0.078410 5.809843 11 8 0 -1.143321 -0.126893 6.397083 12 1 0 -0.970932 -0.139345 7.356556 13 8 0 1.105657 -0.059265 6.465965 14 1 0 2.155755 0.019447 4.168425 15 1 0 2.153500 0.069904 1.681137 16 1 0 -0.931736 0.413147 -0.398677 17 1 0 0.834027 0.580953 -0.404325 18 1 0 0.096888 -1.022831 -0.391848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509892 0.000000 3 C 2.533402 1.403307 0.000000 4 C 3.815368 2.431282 1.390174 0.000000 5 C 4.327796 2.818105 2.420237 1.401474 0.000000 6 C 3.818751 2.434061 2.788054 2.419361 1.401322 7 C 2.533829 1.402031 2.408344 2.784111 2.419133 8 H 2.733428 2.155001 3.395579 3.871568 3.401749 9 H 4.686506 3.415431 3.872543 3.402344 2.155609 10 C 5.810583 4.301022 3.760753 2.475369 1.483651 11 O 6.499232 5.021489 4.794187 3.655038 2.373968 12 H 7.421221 5.928806 5.579734 4.340174 3.187238 13 O 6.559787 5.076889 4.243765 2.854701 2.398956 14 H 4.692794 3.419545 2.160818 1.085158 2.145034 15 H 2.733039 2.156698 1.087508 2.146603 3.403071 16 H 1.094797 2.165987 3.409981 4.573715 4.843480 17 H 1.095181 2.165799 2.713206 4.079222 4.843737 18 H 1.098290 2.161681 3.031334 4.284767 4.818785 6 7 8 9 10 6 C 0.000000 7 C 1.392348 0.000000 8 H 2.147250 1.087468 0.000000 9 H 1.084496 2.153719 2.474428 0.000000 10 C 2.529555 3.796667 4.673670 2.753425 0.000000 11 O 2.771405 4.163584 4.803297 2.433791 1.360002 12 H 3.737197 5.127693 5.777810 3.388638 1.872312 13 O 3.654579 4.816303 5.767607 3.967245 1.215691 14 H 3.395794 3.869144 4.956572 4.289116 2.646244 15 H 3.875550 3.395731 4.296662 4.960033 4.621433 16 H 4.063446 2.686171 2.467415 4.755361 6.309980 17 H 4.560444 3.387464 3.699753 5.497605 6.294091 18 H 4.326034 3.085033 3.210109 5.160810 6.273207 11 12 13 14 15 11 O 0.000000 12 H 0.974916 0.000000 13 O 2.251048 2.260926 0.000000 14 H 3.983997 4.468285 2.527369 0.000000 15 H 5.757422 6.481994 4.899923 2.487801 0.000000 16 H 6.820467 7.774987 7.176173 5.526846 3.736593 17 H 7.118294 8.000499 6.905400 4.792942 2.520185 18 H 6.959197 7.871376 6.998263 5.110907 3.117850 16 17 18 16 H 0.000000 17 H 1.773728 0.000000 18 H 1.766394 1.765121 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.622950 -0.036856 0.015109 2 6 0 2.113443 -0.014011 -0.010175 3 6 0 1.413375 1.202203 -0.010191 4 6 0 0.023458 1.228187 -0.003910 5 6 0 -0.704294 0.030484 -0.000349 6 6 0 -0.017218 -1.190832 -0.004310 7 6 0 1.375036 -1.205836 -0.010527 8 1 0 1.899650 -2.158369 -0.017336 9 1 0 -0.574475 -2.121203 -0.006402 10 6 0 -2.185726 0.111537 0.003091 11 8 0 -2.787374 -1.108144 0.004805 12 1 0 -3.744930 -0.925004 0.007441 13 8 0 -2.829943 1.142501 0.004954 14 1 0 -0.519806 2.167564 -0.005458 15 1 0 1.967790 2.137753 -0.016851 16 1 0 4.018133 -0.959730 -0.421602 17 1 0 4.046272 0.810134 -0.535187 18 1 0 3.999760 0.024749 1.044895 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7946213 0.7831544 0.6518144 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6838378554 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000002 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=98503703. 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) = -460.140909541 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0094 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 0.000002779 -0.000001302 -0.000001042 2 6 -0.000001853 -0.000003961 0.000000485 3 6 0.000001877 0.000000351 0.000003772 4 6 0.000001679 0.000001948 -0.000002349 5 6 -0.000003772 0.000000775 -0.000000268 6 6 0.000001454 0.000001482 0.000002269 7 6 0.000002319 0.000000503 -0.000004028 8 1 0.000000035 -0.000001463 -0.000000477 9 1 -0.000000780 -0.000000703 -0.000001589 10 6 -0.000000629 -0.000000498 -0.000000271 11 8 -0.000001056 -0.000000051 -0.000000100 12 1 -0.000002293 0.000000318 -0.000000127 13 8 -0.000002203 0.000000705 0.000000632 14 1 -0.000000933 0.000000055 0.000001527 15 1 0.000000184 -0.000000910 0.000000246 16 1 0.000000731 0.000000078 -0.000001166 17 1 0.000001131 0.000001986 0.000001548 18 1 0.000001329 0.000000686 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004028 RMS 0.000001621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002142 RMS 0.000000801 Search for a local minimum. Step number 14 out of a maximum of 92 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 13 14 DE= 9.34D-09 DEPred=-4.23D-09 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.96D-02 DXMaxT set to 1.32D-01 ITU= -1 0 -1 0 1 1 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00009 0.00974 0.01611 0.01776 0.01977 Eigenvalues --- 0.02112 0.02126 0.02132 0.02137 0.02158 Eigenvalues --- 0.02220 0.02304 0.06744 0.06806 0.07088 Eigenvalues --- 0.13318 0.15495 0.15997 0.16001 0.16013 Eigenvalues --- 0.16062 0.16135 0.16252 0.22002 0.23139 Eigenvalues --- 0.24111 0.24744 0.25002 0.25062 0.25650 Eigenvalues --- 0.30279 0.30338 0.31784 0.34257 0.35063 Eigenvalues --- 0.35112 0.35373 0.35456 0.35767 0.40677 Eigenvalues --- 0.42284 0.43889 0.45330 0.46557 0.47235 Eigenvalues --- 0.52430 0.52976 0.97356 Eigenvalue 1 is 9.00D-05 Eigenvector: D6 D4 D5 D2 D3 1 -0.41859 -0.41095 -0.41081 -0.40628 -0.40317 D1 D12 D8 D7 D11 1 -0.39850 0.01090 -0.01031 -0.01016 0.00988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.81399397D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25253 -0.24402 0.08117 -0.16982 0.08015 Iteration 1 RMS(Cart)= 0.00237733 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 0.00000 0.00001 -0.00001 0.00001 2.85329 R2 2.06887 0.00000 -0.00002 -0.00001 -0.00003 2.06884 R3 2.06959 0.00000 0.00005 0.00000 0.00005 2.06964 R4 2.07547 0.00000 -0.00001 0.00000 -0.00002 2.07545 R5 2.65187 0.00000 0.00005 0.00001 0.00006 2.65193 R6 2.64946 0.00000 -0.00005 -0.00001 -0.00006 2.64939 R7 2.62705 0.00000 -0.00005 -0.00001 -0.00006 2.62699 R8 2.05509 0.00000 0.00001 0.00000 0.00001 2.05510 R9 2.64840 0.00000 0.00005 0.00000 0.00005 2.64845 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64811 0.00000 -0.00005 -0.00001 -0.00005 2.64806 R12 2.80369 0.00000 0.00000 -0.00001 0.00000 2.80369 R13 2.63116 0.00000 0.00005 0.00000 0.00006 2.63121 R14 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R15 2.05502 0.00000 -0.00001 0.00000 -0.00001 2.05501 R16 2.57003 0.00000 0.00000 0.00000 0.00000 2.57003 R17 2.29732 0.00000 0.00000 0.00000 0.00000 2.29732 R18 1.84232 0.00000 0.00000 0.00000 0.00000 1.84232 A1 1.94652 0.00000 0.00000 0.00002 0.00002 1.94654 A2 1.94585 0.00000 -0.00006 0.00000 -0.00006 1.94579 A3 1.93676 0.00000 0.00007 -0.00002 0.00005 1.93681 A4 1.88806 0.00000 -0.00006 0.00001 -0.00005 1.88802 A5 1.87282 0.00000 0.00013 0.00000 0.00013 1.87295 A6 1.87039 0.00000 -0.00008 -0.00001 -0.00008 1.87031 A7 2.10814 0.00000 -0.00011 -0.00001 -0.00012 2.10802 A8 2.11026 0.00000 0.00011 0.00001 0.00012 2.11038 A9 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 A10 2.11178 0.00000 0.00000 0.00000 0.00000 2.11177 A11 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A12 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A13 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A14 2.11380 0.00000 0.00001 0.00000 0.00001 2.11382 A15 2.07126 0.00000 -0.00002 0.00000 -0.00001 2.07124 A16 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A17 2.06215 0.00000 -0.00001 0.00000 -0.00001 2.06214 A18 2.13790 0.00000 0.00001 0.00000 0.00001 2.13791 A19 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A20 2.08950 0.00000 0.00001 0.00000 0.00002 2.08951 A21 2.09966 0.00000 -0.00001 0.00000 -0.00001 2.09964 A22 2.11469 0.00000 0.00001 0.00000 0.00000 2.11469 A23 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A24 2.08501 0.00000 -0.00001 0.00000 -0.00001 2.08501 A25 1.97440 0.00000 0.00001 -0.00001 0.00000 1.97440 A26 2.18396 0.00000 0.00000 0.00000 0.00000 2.18396 A27 2.12483 0.00000 -0.00001 0.00001 0.00000 2.12483 A28 1.84008 0.00000 0.00001 -0.00001 0.00000 1.84008 D1 -2.70099 0.00000 -0.00638 -0.00020 -0.00659 -2.70758 D2 0.46030 0.00000 -0.00658 -0.00020 -0.00678 0.45352 D3 -0.58835 0.00000 -0.00650 -0.00018 -0.00668 -0.59503 D4 2.57294 0.00000 -0.00669 -0.00018 -0.00687 2.56607 D5 1.49516 0.00000 -0.00659 -0.00020 -0.00679 1.48837 D6 -1.62673 0.00000 -0.00678 -0.00020 -0.00698 -1.63371 D7 -3.11683 0.00000 -0.00025 0.00000 -0.00025 -3.11708 D8 0.02651 0.00000 -0.00027 0.00002 -0.00026 0.02626 D9 0.00557 0.00000 -0.00006 0.00000 -0.00006 0.00551 D10 -3.13428 0.00000 -0.00008 0.00001 -0.00007 -3.13435 D11 3.11685 0.00000 0.00025 -0.00001 0.00024 3.11710 D12 -0.02641 0.00000 0.00027 -0.00002 0.00025 -0.02616 D13 -0.00552 0.00000 0.00006 0.00000 0.00006 -0.00546 D14 3.13440 0.00000 0.00008 -0.00001 0.00007 3.13447 D15 -0.00242 0.00000 0.00002 0.00001 0.00003 -0.00239 D16 -3.13993 0.00000 0.00000 0.00000 -0.00001 -3.13993 D17 3.13742 0.00000 0.00004 -0.00001 0.00003 3.13746 D18 -0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00008 D19 -0.00092 0.00000 0.00002 -0.00001 0.00001 -0.00091 D20 -3.13911 0.00000 0.00001 -0.00002 -0.00001 -3.13913 D21 3.13668 0.00000 0.00004 0.00000 0.00005 3.13673 D22 -0.00151 0.00000 0.00003 -0.00001 0.00002 -0.00149 D23 0.00098 0.00000 -0.00002 0.00000 -0.00002 0.00096 D24 -3.13648 0.00000 -0.00005 0.00000 -0.00005 -3.13653 D25 3.13902 0.00000 0.00000 0.00002 0.00001 3.13903 D26 0.00156 0.00000 -0.00003 0.00001 -0.00002 0.00154 D27 3.14033 0.00000 0.00002 0.00002 0.00003 3.14037 D28 -0.00188 0.00000 0.00003 0.00001 0.00004 -0.00184 D29 0.00225 0.00000 0.00000 0.00000 0.00000 0.00226 D30 -3.13996 0.00000 0.00002 0.00000 0.00001 -3.13995 D31 0.00231 0.00000 -0.00002 0.00000 -0.00002 0.00229 D32 -3.13761 0.00000 -0.00004 0.00001 -0.00003 -3.13764 D33 3.13974 0.00000 0.00001 0.00001 0.00002 3.13976 D34 -0.00017 0.00000 -0.00001 0.00001 0.00001 -0.00017 D35 3.14112 0.00000 0.00001 0.00000 0.00001 3.14113 D36 0.00013 0.00000 0.00000 0.00000 0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.012005 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-7.598736D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,7) 1.402 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3902 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4015 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(10,11) 1.36 -DE/DX = 0.0 ! ! R17 R(10,13) 1.2157 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9749 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.5275 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.4887 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9684 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.1782 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.3049 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.1656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7875 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9091 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2941 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9959 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.4228 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.5812 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2132 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.112 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.6744 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3546 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.1524 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.4927 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9787 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.7194 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.3015 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1628 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3747 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4625 -DE/DX = 0.0 ! ! A25 A(5,10,11) 113.1247 -DE/DX = 0.0 ! ! A26 A(5,10,13) 125.1317 -DE/DX = 0.0 ! ! A27 A(11,10,13) 121.7435 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.429 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -154.7554 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 26.3733 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -33.7102 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 147.4185 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 85.6664 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -93.2049 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.5811 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 1.5189 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.3191 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) -179.5809 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.5826 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5133 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.3162 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.5879 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.1386 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.9046 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 179.7612 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) -0.0048 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0529 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.858 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 179.7188 -DE/DX = 0.0 ! ! D22 D(14,4,5,10) -0.0863 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0562 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.7071 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.8524 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0892 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9278 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) -0.1079 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.1292 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) -179.9065 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.1322 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7718 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.894 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.01 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.9729 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) 0.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000420 -0.001584 0.000358 2 6 0 0.004716 0.000120 1.510240 3 6 0 1.212435 0.025881 2.224398 4 6 0 1.223016 -0.001943 3.614254 5 6 0 0.017899 -0.053629 4.327802 6 6 0 -1.195187 -0.075780 3.626635 7 6 0 -1.194765 -0.047648 2.234571 8 1 0 -2.141119 -0.061386 1.699023 9 1 0 -2.131376 -0.110944 4.172936 10 6 0 0.082406 -0.078410 5.809843 11 8 0 -1.143321 -0.126893 6.397083 12 1 0 -0.970932 -0.139345 7.356556 13 8 0 1.105657 -0.059265 6.465965 14 1 0 2.155755 0.019447 4.168425 15 1 0 2.153500 0.069904 1.681137 16 1 0 -0.931736 0.413147 -0.398677 17 1 0 0.834027 0.580953 -0.404325 18 1 0 0.096888 -1.022831 -0.391848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509892 0.000000 3 C 2.533402 1.403307 0.000000 4 C 3.815368 2.431282 1.390174 0.000000 5 C 4.327796 2.818105 2.420237 1.401474 0.000000 6 C 3.818751 2.434061 2.788054 2.419361 1.401322 7 C 2.533829 1.402031 2.408344 2.784111 2.419133 8 H 2.733428 2.155001 3.395579 3.871568 3.401749 9 H 4.686506 3.415431 3.872543 3.402344 2.155609 10 C 5.810583 4.301022 3.760753 2.475369 1.483651 11 O 6.499232 5.021489 4.794187 3.655038 2.373968 12 H 7.421221 5.928806 5.579734 4.340174 3.187238 13 O 6.559787 5.076889 4.243765 2.854701 2.398956 14 H 4.692794 3.419545 2.160818 1.085158 2.145034 15 H 2.733039 2.156698 1.087508 2.146603 3.403071 16 H 1.094797 2.165987 3.409981 4.573715 4.843480 17 H 1.095181 2.165799 2.713206 4.079222 4.843737 18 H 1.098290 2.161681 3.031334 4.284767 4.818785 6 7 8 9 10 6 C 0.000000 7 C 1.392348 0.000000 8 H 2.147250 1.087468 0.000000 9 H 1.084496 2.153719 2.474428 0.000000 10 C 2.529555 3.796667 4.673670 2.753425 0.000000 11 O 2.771405 4.163584 4.803297 2.433791 1.360002 12 H 3.737197 5.127693 5.777810 3.388638 1.872312 13 O 3.654579 4.816303 5.767607 3.967245 1.215691 14 H 3.395794 3.869144 4.956572 4.289116 2.646244 15 H 3.875550 3.395731 4.296662 4.960033 4.621433 16 H 4.063446 2.686171 2.467415 4.755361 6.309980 17 H 4.560444 3.387464 3.699753 5.497605 6.294091 18 H 4.326034 3.085033 3.210109 5.160810 6.273207 11 12 13 14 15 11 O 0.000000 12 H 0.974916 0.000000 13 O 2.251048 2.260926 0.000000 14 H 3.983997 4.468285 2.527369 0.000000 15 H 5.757422 6.481994 4.899923 2.487801 0.000000 16 H 6.820467 7.774987 7.176173 5.526846 3.736593 17 H 7.118294 8.000499 6.905400 4.792942 2.520185 18 H 6.959197 7.871376 6.998263 5.110907 3.117850 16 17 18 16 H 0.000000 17 H 1.773728 0.000000 18 H 1.766394 1.765121 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.622950 -0.036856 0.015109 2 6 0 2.113443 -0.014011 -0.010175 3 6 0 1.413375 1.202203 -0.010191 4 6 0 0.023458 1.228187 -0.003910 5 6 0 -0.704294 0.030484 -0.000349 6 6 0 -0.017218 -1.190832 -0.004310 7 6 0 1.375036 -1.205836 -0.010527 8 1 0 1.899650 -2.158369 -0.017336 9 1 0 -0.574475 -2.121203 -0.006402 10 6 0 -2.185726 0.111537 0.003091 11 8 0 -2.787374 -1.108144 0.004805 12 1 0 -3.744930 -0.925004 0.007441 13 8 0 -2.829943 1.142501 0.004954 14 1 0 -0.519806 2.167564 -0.005458 15 1 0 1.967790 2.137753 -0.016851 16 1 0 4.018133 -0.959730 -0.421602 17 1 0 4.046272 0.810134 -0.535187 18 1 0 3.999760 0.024749 1.044895 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7946213 0.7831544 0.6518144 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19295 -19.13340 -10.31783 -10.21060 -10.20359 Alpha occ. eigenvalues -- -10.20038 -10.19799 -10.19532 -10.19470 -10.19220 Alpha occ. eigenvalues -- -1.10046 -1.00827 -0.86561 -0.78836 -0.75209 Alpha occ. eigenvalues -- -0.71041 -0.63904 -0.61427 -0.57856 -0.52490 Alpha occ. eigenvalues -- -0.48591 -0.46263 -0.45974 -0.44370 -0.44072 Alpha occ. eigenvalues -- -0.42686 -0.42626 -0.39450 -0.39178 -0.35859 Alpha occ. eigenvalues -- -0.35799 -0.34463 -0.31483 -0.27361 -0.25795 Alpha occ. eigenvalues -- -0.25101 Alpha virt. eigenvalues -- -0.04428 -0.00703 0.05840 0.07742 0.09915 Alpha virt. eigenvalues -- 0.12156 0.13247 0.15053 0.16684 0.17701 Alpha virt. eigenvalues -- 0.19444 0.19765 0.22710 0.24892 0.27629 Alpha virt. eigenvalues -- 0.30340 0.31154 0.32335 0.38084 0.38346 Alpha virt. eigenvalues -- 0.48372 0.49807 0.50598 0.51425 0.52657 Alpha virt. eigenvalues -- 0.55528 0.57480 0.58693 0.59012 0.59070 Alpha virt. eigenvalues -- 0.59979 0.61476 0.62957 0.64650 0.68524 Alpha virt. eigenvalues -- 0.69917 0.71099 0.72776 0.73864 0.75190 Alpha virt. eigenvalues -- 0.78342 0.79836 0.81906 0.83214 0.84200 Alpha virt. eigenvalues -- 0.85365 0.87426 0.89697 0.90201 0.92266 Alpha virt. eigenvalues -- 0.93121 0.95498 0.97719 0.98333 1.01070 Alpha virt. eigenvalues -- 1.04514 1.06241 1.09361 1.12720 1.16950 Alpha virt. eigenvalues -- 1.18024 1.24501 1.24709 1.29417 1.30280 Alpha virt. eigenvalues -- 1.33260 1.38995 1.40290 1.40370 1.44561 Alpha virt. eigenvalues -- 1.45090 1.47061 1.48152 1.50580 1.55339 Alpha virt. eigenvalues -- 1.68836 1.69397 1.77462 1.77640 1.77896 Alpha virt. eigenvalues -- 1.81839 1.82973 1.85173 1.86936 1.90202 Alpha virt. eigenvalues -- 1.91421 1.92724 1.93834 1.97858 2.01137 Alpha virt. eigenvalues -- 2.03557 2.07548 2.11297 2.12790 2.15725 Alpha virt. eigenvalues -- 2.16834 2.22286 2.25665 2.30331 2.30606 Alpha virt. eigenvalues -- 2.32170 2.33996 2.39238 2.39800 2.48316 Alpha virt. eigenvalues -- 2.49502 2.60531 2.61067 2.63818 2.68747 Alpha virt. eigenvalues -- 2.69547 2.75365 2.77429 2.82389 2.88455 Alpha virt. eigenvalues -- 2.91808 2.98830 3.09118 3.17140 3.42605 Alpha virt. eigenvalues -- 3.86260 4.07510 4.10616 4.11011 4.19778 Alpha virt. eigenvalues -- 4.26871 4.31818 4.40748 4.50214 4.72738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214115 0.353629 -0.064057 0.006926 0.000238 0.007279 2 C 0.353629 4.611332 0.537968 -0.020492 -0.027621 -0.024398 3 C -0.064057 0.537968 5.009080 0.467546 -0.023266 -0.049820 4 C 0.006926 -0.020492 0.467546 5.026813 0.515469 -0.068974 5 C 0.000238 -0.027621 -0.023266 0.515469 4.923472 0.498016 6 C 0.007279 -0.024398 -0.049820 -0.068974 0.498016 5.030850 7 C -0.060972 0.547693 -0.022566 -0.050836 -0.017492 0.478741 8 H -0.009486 -0.044161 0.006007 0.000586 0.003455 -0.042063 9 H -0.000163 0.003492 0.000487 0.005438 -0.033905 0.354860 10 C 0.000001 0.000305 0.007804 -0.045673 0.299330 -0.035665 11 O 0.000000 0.000000 -0.000055 0.004530 -0.089604 0.000661 12 H 0.000000 0.000001 0.000002 -0.000279 0.011295 -0.000514 13 O 0.000000 -0.000010 0.000883 0.001454 -0.092019 0.004044 14 H -0.000156 0.003378 -0.039828 0.354014 -0.039707 0.005560 15 H -0.008931 -0.045948 0.357560 -0.042140 0.003542 0.000638 16 H 0.365346 -0.028289 0.003101 -0.000166 0.000015 0.000090 17 H 0.365157 -0.027662 -0.002826 0.000054 0.000017 -0.000173 18 H 0.362468 -0.024975 -0.001922 -0.000180 0.000045 -0.000195 7 8 9 10 11 12 1 C -0.060972 -0.009486 -0.000163 0.000001 0.000000 0.000000 2 C 0.547693 -0.044161 0.003492 0.000305 0.000000 0.000001 3 C -0.022566 0.006007 0.000487 0.007804 -0.000055 0.000002 4 C -0.050836 0.000586 0.005438 -0.045673 0.004530 -0.000279 5 C -0.017492 0.003455 -0.033905 0.299330 -0.089604 0.011295 6 C 0.478741 -0.042063 0.354860 -0.035665 0.000661 -0.000514 7 C 4.987314 0.355785 -0.041648 0.004967 0.000318 0.000010 8 H 0.355785 0.599819 -0.005002 -0.000136 -0.000002 0.000000 9 H -0.041648 -0.005002 0.559345 -0.010562 0.008660 -0.000274 10 C 0.004967 -0.000136 -0.010562 4.417970 0.275351 -0.009116 11 O 0.000318 -0.000002 0.008660 0.275351 8.261199 0.219280 12 H 0.000010 0.000000 -0.000274 -0.009116 0.219280 0.357455 13 O -0.000061 0.000000 0.000089 0.571202 -0.095846 0.011590 14 H 0.000483 0.000019 -0.000171 -0.009744 0.000309 -0.000031 15 H 0.005853 -0.000176 0.000018 -0.000169 0.000000 0.000000 16 H -0.002781 0.005452 -0.000006 0.000000 0.000000 0.000000 17 H 0.002707 0.000039 0.000002 0.000000 0.000000 0.000000 18 H -0.001565 0.000453 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000156 -0.008931 0.365346 0.365157 0.362468 2 C -0.000010 0.003378 -0.045948 -0.028289 -0.027662 -0.024975 3 C 0.000883 -0.039828 0.357560 0.003101 -0.002826 -0.001922 4 C 0.001454 0.354014 -0.042140 -0.000166 0.000054 -0.000180 5 C -0.092019 -0.039707 0.003542 0.000015 0.000017 0.000045 6 C 0.004044 0.005560 0.000638 0.000090 -0.000173 -0.000195 7 C -0.000061 0.000483 0.005853 -0.002781 0.002707 -0.001565 8 H 0.000000 0.000019 -0.000176 0.005452 0.000039 0.000453 9 H 0.000089 -0.000171 0.000018 -0.000006 0.000002 0.000002 10 C 0.571202 -0.009744 -0.000169 0.000000 0.000000 0.000000 11 O -0.095846 0.000309 0.000000 0.000000 0.000000 0.000000 12 H 0.011590 -0.000031 0.000000 0.000000 0.000000 0.000000 13 O 8.063116 0.012756 0.000000 0.000000 0.000000 0.000000 14 H 0.012756 0.554253 -0.004693 0.000002 -0.000004 0.000002 15 H 0.000000 -0.004693 0.598420 0.000029 0.004645 0.000650 16 H 0.000000 0.000002 0.000029 0.552239 -0.026984 -0.029134 17 H 0.000000 -0.000004 0.004645 -0.026984 0.551993 -0.029823 18 H 0.000000 0.000002 0.000650 -0.029134 -0.029823 0.551859 Mulliken charges: 1 1 C -0.531393 2 C 0.185758 3 C -0.186097 4 C -0.154089 5 C 0.068723 6 C -0.158939 7 C -0.185950 8 H 0.129411 9 H 0.159337 10 C 0.534134 11 O -0.584801 12 H 0.410583 13 O -0.477197 14 H 0.163560 15 H 0.130701 16 H 0.161086 17 H 0.162858 18 H 0.172316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035132 2 C 0.185758 3 C -0.055396 4 C 0.009471 5 C 0.068723 6 C 0.000399 7 C -0.056539 10 C 0.534134 11 O -0.174218 13 O -0.477197 Electronic spatial extent (au): = 1676.8777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9062 Y= -1.3328 Z= 0.0426 Tot= 2.3263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9849 YY= -56.3453 ZZ= -59.2175 XY= 5.8843 XZ= 0.1484 YZ= -0.0128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1976 YY= -1.1627 ZZ= -4.0349 XY= 5.8843 XZ= 0.1484 YZ= -0.0128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.5936 YYY= -1.6095 ZZZ= 0.7522 XYY= 5.6305 XXY= -23.6686 XXZ= 0.5922 XZZ= -9.5887 YZZ= 0.2197 YYZ= -0.5699 XYZ= 0.0321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1471.1142 YYYY= -380.8469 ZZZZ= -63.1991 XXXY= 97.6183 XXXZ= 1.2847 YYYX= 7.3718 YYYZ= 0.0512 ZZZX= 2.5221 ZZZY= -0.0178 XXYY= -354.6691 XXZZ= -286.8024 YYZZ= -82.3923 XXYZ= -0.3027 YYXZ= -2.1876 ZZXY= 0.4631 N-N= 4.836838378554D+02 E-N=-2.039126479119D+03 KE= 4.558579570593D+02 B after Tr= -0.004756 -0.000978 -0.000021 Rot= 0.999985 -0.000132 -0.000292 0.005464 Ang= -0.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 C,5,B9,6,A8,7,D7,0 O,10,B10,5,A9,6,D8,0 H,11,B11,10,A10,5,D9,0 O,10,B12,5,A11,6,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,2,A13,7,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.50989175 B2=1.40330714 B3=1.39017415 B4=1.40147388 B5=1.4013216 B6=1.40203126 B7=1.08746757 B8=1.08449578 B9=1.4836513 B10=1.36000233 B11=0.9749157 B12=1.21569115 B13=1.08515752 B14=1.08750797 B15=1.09479721 B16=1.09518063 B17=1.09828998 A1=120.78751754 A2=120.99588869 A3=120.21316456 A4=119.35460038 A5=118.29407883 A6=119.37468318 A7=120.30153831 A8=122.49271222 A9=113.12474447 A10=105.42895234 A11=125.13172068 A12=118.67442016 A13=119.42282944 A14=111.52747739 A15=111.48873664 A16=110.96836572 D1=-178.58112379 D2=-0.13857181 D3=-0.0528692 D4=0.31906928 D5=179.58789441 D6=179.89397677 D7=179.85243518 D8=0.12916304 D9=179.97285298 D10=-179.90653836 D11=179.71880072 D12=-179.58086223 D13=-154.75541316 D14=-33.71018986 D15=85.6664099 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H8O2\BESSELMAN\22-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H8O2 p-toluic acid C1\\0,1\C,0.0012146492,-0.0024965247,0.0003489583\C,0.0063508664,-0.0 007924596,1.5102310111\C,1.214070078,0.0249679297,2.2243889958\C,1.224 6503337,-0.0028560459,3.6142444067\C,0.019533725,-0.0545422601,4.32779 2959\C,-1.1935517202,-0.076692482,3.6266258568\C,-1.1931301954,-0.0485 607715,2.2345617589\H,-2.1394840421,-0.0622985518,1.6990140138\H,-2.12 97407639,-0.1118572298,4.1729267077\C,0.0840405197,-0.0793227823,5.809 8341127\O,-1.1416858882,-0.1278054557,6.3970738721\H,-0.9692976803,-0. 1402576597,7.3565465768\O,1.1072915123,-0.0601782162,6.465955953\H,2.1 573901782,0.0185343738,4.1684155755\H,2.1551348084,0.0689912359,1.6811 278152\H,-0.9301016198,0.4122342016,-0.3986865731\H,0.8356621411,0.580 0405227,-0.4043343684\H,0.0985232722,-1.0237437077,-0.3918577499\\Vers ion=EM64L-G09RevD.01\State=1-A\HF=-460.1409095\RMSD=4.633e-09\RMSF=1.6 21e-06\Dipole=-0.515149,-0.0206426,-0.7561902\Quadrupole=-0.7683207,-2 .9948158,3.7631365,0.1462715,-4.4263233,-0.1314174\PG=C01 [X(C8H8O2)]\ \@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 40 minutes 0.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 08:25:46 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379150/Gau-3830.chk" ----------------------- C8H8O2 p-toluic acid C1 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.000420153,-0.0015836304,0.0003583202 C,0,0.0047160642,0.0001204348,1.5102403731 C,0,1.2124352758,0.025880824,2.2243983578 C,0,1.2230155315,-0.0019431516,3.6142537687 C,0,0.0178989228,-0.0536293658,4.327802321 C,0,-1.1951865224,-0.0757795877,3.6266352188 C,0,-1.1947649976,-0.0476478771,2.2345711209 H,0,-2.1411188444,-0.0613856574,1.6990233758 H,0,-2.1313755661,-0.1109443355,4.1729360697 C,0,0.0824057175,-0.0784098879,5.8098434746 O,0,-1.1433206905,-0.1268925613,6.397083234 H,0,-0.9709324825,-0.1393447653,7.3565559387 O,0,1.1056567101,-0.0592653219,6.4659653149 H,0,2.155755376,0.0194472682,4.1684249375 H,0,2.1535000061,0.0699041303,1.6811371772 H,0,-0.931736422,0.4131470959,-0.3986772111 H,0,0.8340273389,0.580953417,-0.4043250064 H,0,0.09688847,-1.0228308133,-0.391848388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4033 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.402 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3902 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4015 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4013 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4837 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3923 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.36 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.2157 calculate D2E/DX2 analytically ! ! R18 R(11,12) 0.9749 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.5275 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.4887 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.9684 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.1782 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.3049 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.1656 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7875 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9091 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2941 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9959 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.4228 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.5812 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2132 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 121.112 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.6744 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3546 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.1524 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 122.4927 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9787 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.7194 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.3015 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1628 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3747 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4625 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 113.1247 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 125.1317 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 121.7435 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 105.429 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -154.7554 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 26.3733 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -33.7102 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 147.4185 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 85.6664 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -93.2049 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.5811 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 1.5189 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.3191 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) -179.5809 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.5826 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.5133 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.3162 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.5879 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.1386 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.9046 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 179.7612 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,14) -0.0048 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0529 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.858 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) 179.7188 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,10) -0.0863 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0562 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.7071 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.8524 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0892 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 179.9278 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,13) -0.1079 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) 0.1292 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,13) -179.9065 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.1322 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.7718 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.894 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.01 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 179.9729 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,12) 0.0072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.000420 -0.001584 0.000358 2 6 0 0.004716 0.000120 1.510240 3 6 0 1.212435 0.025881 2.224398 4 6 0 1.223016 -0.001943 3.614254 5 6 0 0.017899 -0.053629 4.327802 6 6 0 -1.195187 -0.075780 3.626635 7 6 0 -1.194765 -0.047648 2.234571 8 1 0 -2.141119 -0.061386 1.699023 9 1 0 -2.131376 -0.110944 4.172936 10 6 0 0.082406 -0.078410 5.809843 11 8 0 -1.143321 -0.126893 6.397083 12 1 0 -0.970932 -0.139345 7.356556 13 8 0 1.105657 -0.059265 6.465965 14 1 0 2.155755 0.019447 4.168425 15 1 0 2.153500 0.069904 1.681137 16 1 0 -0.931736 0.413147 -0.398677 17 1 0 0.834027 0.580953 -0.404325 18 1 0 0.096888 -1.022831 -0.391848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509892 0.000000 3 C 2.533402 1.403307 0.000000 4 C 3.815368 2.431282 1.390174 0.000000 5 C 4.327796 2.818105 2.420237 1.401474 0.000000 6 C 3.818751 2.434061 2.788054 2.419361 1.401322 7 C 2.533829 1.402031 2.408344 2.784111 2.419133 8 H 2.733428 2.155001 3.395579 3.871568 3.401749 9 H 4.686506 3.415431 3.872543 3.402344 2.155609 10 C 5.810583 4.301022 3.760753 2.475369 1.483651 11 O 6.499232 5.021489 4.794187 3.655038 2.373968 12 H 7.421221 5.928806 5.579734 4.340174 3.187238 13 O 6.559787 5.076889 4.243765 2.854701 2.398956 14 H 4.692794 3.419545 2.160818 1.085158 2.145034 15 H 2.733039 2.156698 1.087508 2.146603 3.403071 16 H 1.094797 2.165987 3.409981 4.573715 4.843480 17 H 1.095181 2.165799 2.713206 4.079222 4.843737 18 H 1.098290 2.161681 3.031334 4.284767 4.818785 6 7 8 9 10 6 C 0.000000 7 C 1.392348 0.000000 8 H 2.147250 1.087468 0.000000 9 H 1.084496 2.153719 2.474428 0.000000 10 C 2.529555 3.796667 4.673670 2.753425 0.000000 11 O 2.771405 4.163584 4.803297 2.433791 1.360002 12 H 3.737197 5.127693 5.777810 3.388638 1.872312 13 O 3.654579 4.816303 5.767607 3.967245 1.215691 14 H 3.395794 3.869144 4.956572 4.289116 2.646244 15 H 3.875550 3.395731 4.296662 4.960033 4.621433 16 H 4.063446 2.686171 2.467415 4.755361 6.309980 17 H 4.560444 3.387464 3.699753 5.497605 6.294091 18 H 4.326034 3.085033 3.210109 5.160810 6.273207 11 12 13 14 15 11 O 0.000000 12 H 0.974916 0.000000 13 O 2.251048 2.260926 0.000000 14 H 3.983997 4.468285 2.527369 0.000000 15 H 5.757422 6.481994 4.899923 2.487801 0.000000 16 H 6.820467 7.774987 7.176173 5.526846 3.736593 17 H 7.118294 8.000499 6.905400 4.792942 2.520185 18 H 6.959197 7.871376 6.998263 5.110907 3.117850 16 17 18 16 H 0.000000 17 H 1.773728 0.000000 18 H 1.766394 1.765121 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 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 3.622950 -0.036856 0.015109 2 6 0 2.113443 -0.014011 -0.010175 3 6 0 1.413375 1.202203 -0.010191 4 6 0 0.023458 1.228187 -0.003910 5 6 0 -0.704294 0.030484 -0.000349 6 6 0 -0.017218 -1.190832 -0.004310 7 6 0 1.375036 -1.205836 -0.010527 8 1 0 1.899650 -2.158369 -0.017336 9 1 0 -0.574475 -2.121203 -0.006402 10 6 0 -2.185726 0.111537 0.003091 11 8 0 -2.787374 -1.108144 0.004805 12 1 0 -3.744930 -0.925004 0.007441 13 8 0 -2.829943 1.142501 0.004954 14 1 0 -0.519806 2.167564 -0.005458 15 1 0 1.967790 2.137753 -0.016851 16 1 0 4.018133 -0.959730 -0.421602 17 1 0 4.046272 0.810134 -0.535187 18 1 0 3.999760 0.024749 1.044895 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7946213 0.7831544 0.6518144 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6838378554 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Initial guess from the checkpoint file: "/scratch/webmo-13362/379150/Gau-3830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=98503703. 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) = -460.140909541 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=98404906. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.21D-15 1.75D-09 XBig12= 1.55D+02 9.40D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.21D-15 1.75D-09 XBig12= 3.06D+01 1.27D+00. 54 vectors produced by pass 2 Test12= 8.21D-15 1.75D-09 XBig12= 2.90D-01 7.61D-02. 54 vectors produced by pass 3 Test12= 8.21D-15 1.75D-09 XBig12= 1.09D-03 5.68D-03. 54 vectors produced by pass 4 Test12= 8.21D-15 1.75D-09 XBig12= 2.05D-06 2.86D-04. 39 vectors produced by pass 5 Test12= 8.21D-15 1.75D-09 XBig12= 1.85D-09 4.16D-06. 5 vectors produced by pass 6 Test12= 8.21D-15 1.75D-09 XBig12= 1.54D-12 1.60D-07. 2 vectors produced by pass 7 Test12= 8.21D-15 1.75D-09 XBig12= 1.37D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 57 vectors. Isotropic polarizability for W= 0.000000 86.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19295 -19.13340 -10.31783 -10.21060 -10.20359 Alpha occ. eigenvalues -- -10.20038 -10.19799 -10.19532 -10.19470 -10.19220 Alpha occ. eigenvalues -- -1.10046 -1.00827 -0.86561 -0.78836 -0.75209 Alpha occ. eigenvalues -- -0.71041 -0.63904 -0.61427 -0.57856 -0.52490 Alpha occ. eigenvalues -- -0.48591 -0.46263 -0.45974 -0.44370 -0.44072 Alpha occ. eigenvalues -- -0.42686 -0.42626 -0.39450 -0.39178 -0.35859 Alpha occ. eigenvalues -- -0.35799 -0.34463 -0.31483 -0.27361 -0.25795 Alpha occ. eigenvalues -- -0.25101 Alpha virt. eigenvalues -- -0.04428 -0.00703 0.05840 0.07742 0.09915 Alpha virt. eigenvalues -- 0.12156 0.13247 0.15053 0.16684 0.17701 Alpha virt. eigenvalues -- 0.19444 0.19765 0.22710 0.24892 0.27629 Alpha virt. eigenvalues -- 0.30340 0.31154 0.32335 0.38084 0.38346 Alpha virt. eigenvalues -- 0.48372 0.49807 0.50598 0.51425 0.52657 Alpha virt. eigenvalues -- 0.55528 0.57480 0.58693 0.59012 0.59070 Alpha virt. eigenvalues -- 0.59979 0.61476 0.62957 0.64650 0.68524 Alpha virt. eigenvalues -- 0.69917 0.71099 0.72776 0.73864 0.75190 Alpha virt. eigenvalues -- 0.78342 0.79836 0.81906 0.83214 0.84200 Alpha virt. eigenvalues -- 0.85365 0.87426 0.89697 0.90201 0.92266 Alpha virt. eigenvalues -- 0.93121 0.95498 0.97719 0.98333 1.01070 Alpha virt. eigenvalues -- 1.04514 1.06241 1.09361 1.12720 1.16950 Alpha virt. eigenvalues -- 1.18024 1.24501 1.24709 1.29417 1.30280 Alpha virt. eigenvalues -- 1.33260 1.38995 1.40290 1.40370 1.44561 Alpha virt. eigenvalues -- 1.45090 1.47061 1.48152 1.50580 1.55339 Alpha virt. eigenvalues -- 1.68836 1.69397 1.77462 1.77640 1.77896 Alpha virt. eigenvalues -- 1.81839 1.82973 1.85173 1.86936 1.90202 Alpha virt. eigenvalues -- 1.91421 1.92724 1.93834 1.97858 2.01137 Alpha virt. eigenvalues -- 2.03557 2.07548 2.11297 2.12790 2.15725 Alpha virt. eigenvalues -- 2.16834 2.22286 2.25665 2.30331 2.30606 Alpha virt. eigenvalues -- 2.32170 2.33996 2.39238 2.39800 2.48316 Alpha virt. eigenvalues -- 2.49502 2.60531 2.61067 2.63818 2.68747 Alpha virt. eigenvalues -- 2.69547 2.75365 2.77429 2.82389 2.88455 Alpha virt. eigenvalues -- 2.91808 2.98830 3.09118 3.17140 3.42605 Alpha virt. eigenvalues -- 3.86260 4.07510 4.10616 4.11011 4.19778 Alpha virt. eigenvalues -- 4.26871 4.31818 4.40748 4.50214 4.72738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214115 0.353629 -0.064057 0.006926 0.000238 0.007279 2 C 0.353629 4.611332 0.537968 -0.020492 -0.027621 -0.024398 3 C -0.064057 0.537968 5.009079 0.467546 -0.023266 -0.049820 4 C 0.006926 -0.020492 0.467546 5.026815 0.515469 -0.068974 5 C 0.000238 -0.027621 -0.023266 0.515469 4.923473 0.498016 6 C 0.007279 -0.024398 -0.049820 -0.068974 0.498016 5.030849 7 C -0.060972 0.547693 -0.022566 -0.050836 -0.017491 0.478742 8 H -0.009486 -0.044161 0.006007 0.000586 0.003455 -0.042063 9 H -0.000163 0.003492 0.000487 0.005438 -0.033905 0.354860 10 C 0.000001 0.000305 0.007804 -0.045673 0.299330 -0.035665 11 O 0.000000 0.000000 -0.000055 0.004530 -0.089604 0.000661 12 H 0.000000 0.000001 0.000002 -0.000279 0.011295 -0.000514 13 O 0.000000 -0.000010 0.000883 0.001454 -0.092019 0.004044 14 H -0.000156 0.003378 -0.039828 0.354014 -0.039707 0.005560 15 H -0.008931 -0.045948 0.357560 -0.042140 0.003542 0.000638 16 H 0.365346 -0.028289 0.003101 -0.000166 0.000015 0.000090 17 H 0.365157 -0.027662 -0.002826 0.000054 0.000017 -0.000173 18 H 0.362468 -0.024975 -0.001922 -0.000180 0.000045 -0.000195 7 8 9 10 11 12 1 C -0.060972 -0.009486 -0.000163 0.000001 0.000000 0.000000 2 C 0.547693 -0.044161 0.003492 0.000305 0.000000 0.000001 3 C -0.022566 0.006007 0.000487 0.007804 -0.000055 0.000002 4 C -0.050836 0.000586 0.005438 -0.045673 0.004530 -0.000279 5 C -0.017491 0.003455 -0.033905 0.299330 -0.089604 0.011295 6 C 0.478742 -0.042063 0.354860 -0.035665 0.000661 -0.000514 7 C 4.987314 0.355785 -0.041648 0.004967 0.000318 0.000010 8 H 0.355785 0.599819 -0.005002 -0.000136 -0.000002 0.000000 9 H -0.041648 -0.005002 0.559345 -0.010562 0.008660 -0.000274 10 C 0.004967 -0.000136 -0.010562 4.417971 0.275350 -0.009116 11 O 0.000318 -0.000002 0.008660 0.275350 8.261200 0.219280 12 H 0.000010 0.000000 -0.000274 -0.009116 0.219280 0.357455 13 O -0.000061 0.000000 0.000089 0.571202 -0.095846 0.011590 14 H 0.000483 0.000019 -0.000171 -0.009744 0.000309 -0.000031 15 H 0.005853 -0.000176 0.000018 -0.000169 0.000000 0.000000 16 H -0.002781 0.005452 -0.000006 0.000000 0.000000 0.000000 17 H 0.002707 0.000039 0.000002 0.000000 0.000000 0.000000 18 H -0.001565 0.000453 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000156 -0.008931 0.365346 0.365157 0.362468 2 C -0.000010 0.003378 -0.045948 -0.028289 -0.027662 -0.024975 3 C 0.000883 -0.039828 0.357560 0.003101 -0.002826 -0.001922 4 C 0.001454 0.354014 -0.042140 -0.000166 0.000054 -0.000180 5 C -0.092019 -0.039707 0.003542 0.000015 0.000017 0.000045 6 C 0.004044 0.005560 0.000638 0.000090 -0.000173 -0.000195 7 C -0.000061 0.000483 0.005853 -0.002781 0.002707 -0.001565 8 H 0.000000 0.000019 -0.000176 0.005452 0.000039 0.000453 9 H 0.000089 -0.000171 0.000018 -0.000006 0.000002 0.000002 10 C 0.571202 -0.009744 -0.000169 0.000000 0.000000 0.000000 11 O -0.095846 0.000309 0.000000 0.000000 0.000000 0.000000 12 H 0.011590 -0.000031 0.000000 0.000000 0.000000 0.000000 13 O 8.063116 0.012756 0.000000 0.000000 0.000000 0.000000 14 H 0.012756 0.554253 -0.004693 0.000002 -0.000004 0.000002 15 H 0.000000 -0.004693 0.598420 0.000029 0.004645 0.000650 16 H 0.000000 0.000002 0.000029 0.552239 -0.026984 -0.029134 17 H 0.000000 -0.000004 0.004645 -0.026984 0.551993 -0.029823 18 H 0.000000 0.000002 0.000650 -0.029134 -0.029823 0.551859 Mulliken charges: 1 1 C -0.531393 2 C 0.185758 3 C -0.186096 4 C -0.154090 5 C 0.068722 6 C -0.158937 7 C -0.185951 8 H 0.129411 9 H 0.159337 10 C 0.534133 11 O -0.584802 12 H 0.410583 13 O -0.477197 14 H 0.163560 15 H 0.130701 16 H 0.161086 17 H 0.162858 18 H 0.172316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035132 2 C 0.185758 3 C -0.055395 4 C 0.009470 5 C 0.068722 6 C 0.000400 7 C -0.056540 10 C 0.534133 11 O -0.174218 13 O -0.477197 APT charges: 1 1 C 0.065707 2 C 0.167053 3 C -0.109029 4 C 0.041613 5 C -0.278980 6 C 0.054684 7 C -0.118652 8 H 0.014507 9 H 0.054158 10 C 1.314576 11 O -0.730106 12 H 0.298278 13 O -0.787346 14 H 0.063069 15 H 0.015880 16 H -0.015410 17 H -0.017024 18 H -0.032979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000294 2 C 0.167053 3 C -0.093149 4 C 0.104682 5 C -0.278980 6 C 0.108842 7 C -0.104144 10 C 1.314576 11 O -0.431828 13 O -0.787346 Electronic spatial extent (au): = 1676.8776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9062 Y= -1.3328 Z= 0.0426 Tot= 2.3263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9849 YY= -56.3453 ZZ= -59.2175 XY= 5.8843 XZ= 0.1484 YZ= -0.0128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1977 YY= -1.1627 ZZ= -4.0349 XY= 5.8843 XZ= 0.1484 YZ= -0.0128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.5936 YYY= -1.6095 ZZZ= 0.7522 XYY= 5.6305 XXY= -23.6686 XXZ= 0.5922 XZZ= -9.5887 YZZ= 0.2197 YYZ= -0.5699 XYZ= 0.0321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1471.1141 YYYY= -380.8469 ZZZZ= -63.1990 XXXY= 97.6183 XXXZ= 1.2847 YYYX= 7.3718 YYYZ= 0.0512 ZZZX= 2.5221 ZZZY= -0.0178 XXYY= -354.6690 XXZZ= -286.8024 YYZZ= -82.3923 XXYZ= -0.3027 YYXZ= -2.1876 ZZXY= 0.4631 N-N= 4.836838378554D+02 E-N=-2.039126480736D+03 KE= 4.558579571262D+02 Exact polarizability: 130.631 -0.892 91.626 0.423 0.002 37.314 Approx polarizability: 189.197 -6.472 163.738 0.515 0.016 56.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6547 -0.0008 -0.0005 -0.0004 10.7954 18.8347 Low frequencies --- 36.0051 72.7471 104.7145 Diagonal vibrational polarizability: 14.5719222 11.9156085 17.9758568 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 -- 35.8052 72.7294 104.7141 Red. masses -- 1.0300 6.9688 4.1754 Frc consts -- 0.0008 0.0217 0.0270 IR Inten -- 0.3142 0.8673 0.2989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.30 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 -0.12 4 6 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.20 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.18 6 6 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 -0.19 7 6 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 -0.11 8 1 0.00 0.00 0.02 0.00 0.00 -0.37 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 -0.34 0.00 0.00 -0.21 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 11 8 0.00 0.00 0.02 0.00 0.00 0.39 0.00 0.00 0.13 12 1 0.00 0.00 0.02 0.00 0.00 0.30 0.00 0.00 0.31 13 8 0.00 0.00 -0.01 0.00 0.00 -0.37 0.00 0.00 0.17 14 1 0.00 0.00 -0.03 0.00 0.00 0.29 0.00 0.00 -0.21 15 1 0.00 0.00 -0.03 0.00 0.00 0.37 0.00 0.00 -0.08 16 1 0.01 0.23 -0.50 0.00 -0.01 0.03 0.09 -0.02 0.43 17 1 0.01 0.30 0.49 0.00 -0.01 0.00 0.12 -0.02 0.36 18 1 -0.02 -0.60 0.05 -0.01 0.02 0.02 -0.23 0.05 0.38 4 5 6 A A A Frequencies -- 189.7804 271.8936 344.0493 Red. masses -- 5.1739 3.9776 3.2000 Frc consts -- 0.1098 0.1732 0.2232 IR Inten -- 1.2040 0.0414 0.4716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.24 0.00 -0.02 0.00 0.15 -0.08 0.21 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 -0.22 -0.07 -0.16 0.00 3 6 0.08 0.05 0.00 0.00 0.00 -0.19 0.01 -0.13 0.00 4 6 0.07 0.16 0.00 0.00 0.00 0.11 0.04 0.01 0.01 5 6 0.00 0.20 0.00 0.00 0.00 0.28 0.01 0.05 0.00 6 6 -0.07 0.16 0.00 0.00 0.00 0.11 -0.09 -0.02 -0.01 7 6 -0.09 0.05 0.00 0.00 0.00 -0.19 -0.09 -0.15 0.01 8 1 -0.16 0.01 0.00 0.00 0.00 -0.28 -0.15 -0.19 0.02 9 1 -0.14 0.21 0.00 0.00 0.00 0.16 -0.19 0.05 -0.02 10 6 -0.01 0.02 0.00 0.01 0.00 0.10 0.05 0.07 0.00 11 8 0.25 -0.12 0.00 0.01 0.00 -0.06 0.19 0.01 0.00 12 1 0.21 -0.33 0.00 0.01 0.00 -0.33 0.16 -0.13 0.00 13 8 -0.23 -0.12 0.00 0.01 0.00 -0.08 -0.01 0.03 0.00 14 1 0.15 0.21 0.00 0.00 0.00 0.16 0.09 0.04 0.02 15 1 0.15 0.01 0.00 0.00 0.00 -0.27 0.11 -0.19 -0.01 16 1 -0.17 -0.32 0.03 0.13 -0.02 0.32 0.25 0.37 -0.03 17 1 0.14 -0.33 -0.03 0.16 -0.01 0.27 -0.38 0.38 0.03 18 1 0.00 -0.27 0.00 -0.36 0.03 0.28 -0.10 0.33 0.00 7 8 9 A A A Frequencies -- 353.9994 418.5695 478.8933 Red. masses -- 5.9465 3.0006 2.6305 Frc consts -- 0.4391 0.3097 0.3554 IR Inten -- 3.8416 0.3590 19.7179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.12 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 2 6 -0.21 0.10 0.00 0.00 -0.01 -0.01 0.00 0.00 0.25 3 6 -0.15 0.14 0.02 0.00 -0.01 0.21 -0.01 0.00 -0.04 4 6 -0.12 0.04 -0.01 0.00 0.00 -0.21 -0.01 0.00 -0.13 5 6 0.06 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 0.19 6 6 -0.03 -0.07 0.01 0.00 0.00 0.22 0.00 0.00 -0.11 7 6 -0.08 0.04 0.00 0.00 -0.01 -0.21 0.00 0.00 -0.05 8 1 0.06 0.11 0.00 -0.01 -0.01 -0.42 -0.01 0.00 -0.32 9 1 -0.06 -0.05 0.01 0.00 0.00 0.49 0.00 0.00 -0.38 10 6 0.18 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 11 8 0.20 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 12 1 0.19 -0.10 0.02 0.00 0.00 0.07 0.01 -0.01 -0.41 13 8 0.32 0.04 0.00 -0.01 0.00 0.01 0.00 0.01 -0.03 14 1 -0.28 -0.05 -0.01 0.01 0.00 -0.45 -0.01 -0.01 -0.42 15 1 -0.14 0.13 0.03 0.01 -0.01 0.44 -0.01 0.00 -0.30 16 1 -0.46 -0.22 0.01 0.01 0.01 0.01 -0.11 0.01 -0.14 17 1 -0.07 -0.23 -0.03 0.00 0.01 0.01 -0.14 0.00 -0.13 18 1 -0.24 -0.19 -0.01 -0.01 0.01 0.01 0.30 -0.01 -0.12 10 11 12 A A A Frequencies -- 504.3699 595.1303 610.6271 Red. masses -- 5.9433 4.9755 1.2642 Frc consts -- 0.8908 1.0383 0.2777 IR Inten -- 7.7405 31.6935 58.1824 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.26 0.00 0.01 0.00 0.00 -0.01 2 6 0.04 0.08 -0.01 0.12 -0.02 -0.01 0.00 0.00 -0.06 3 6 -0.10 -0.01 0.00 -0.09 -0.10 -0.01 0.00 0.00 0.04 4 6 -0.11 -0.23 0.01 -0.12 -0.05 0.01 0.00 0.00 -0.04 5 6 -0.06 -0.18 -0.01 -0.19 0.03 0.00 0.00 0.00 -0.06 6 6 0.07 -0.18 0.00 -0.14 0.12 0.01 0.00 0.00 -0.02 7 6 0.09 0.03 0.00 -0.11 0.10 -0.01 0.00 0.00 0.04 8 1 0.20 0.09 0.01 -0.29 0.00 0.00 0.00 0.00 0.17 9 1 0.24 -0.28 0.01 -0.07 0.09 0.03 0.00 0.00 0.07 10 6 -0.07 0.22 0.00 -0.11 -0.03 -0.01 0.00 0.00 0.07 11 8 0.27 0.13 0.00 0.06 -0.17 0.00 0.00 0.00 0.05 12 1 0.19 -0.29 0.02 0.00 -0.56 0.09 0.00 -0.01 -0.95 13 8 -0.23 0.16 0.00 0.20 0.15 0.00 0.00 0.00 0.00 14 1 -0.21 -0.29 0.03 -0.01 0.01 0.03 0.00 0.00 0.05 15 1 -0.28 0.09 0.01 -0.21 -0.02 0.00 0.00 0.00 0.19 16 1 -0.08 -0.11 0.02 0.28 0.01 0.00 0.03 0.00 0.02 17 1 0.20 -0.12 -0.01 0.24 0.01 0.01 0.04 0.00 0.02 18 1 0.06 -0.10 0.01 0.27 0.01 0.01 -0.07 0.00 0.02 13 14 15 A A A Frequencies -- 653.0713 713.2147 724.5848 Red. masses -- 6.9601 3.3049 3.8442 Frc consts -- 1.7490 0.9905 1.1891 IR Inten -- 0.7261 29.5401 31.1463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.03 0.00 0.03 0.21 0.00 0.00 2 6 0.00 0.12 0.00 0.00 0.00 0.19 0.03 0.00 -0.03 3 6 0.29 0.20 0.00 -0.02 0.00 -0.15 -0.12 -0.02 0.02 4 6 0.28 -0.22 0.00 -0.02 0.01 0.15 -0.12 0.02 -0.02 5 6 0.00 -0.12 0.00 0.01 0.00 -0.16 0.02 0.00 0.02 6 6 -0.29 -0.21 0.00 -0.02 -0.01 0.16 -0.13 -0.03 -0.03 7 6 -0.29 0.21 0.00 -0.02 0.00 -0.15 -0.12 0.02 0.02 8 1 -0.18 0.27 0.00 -0.02 0.00 -0.37 -0.19 -0.02 0.10 9 1 -0.19 -0.27 0.00 -0.03 0.00 0.24 -0.19 0.02 0.01 10 6 0.01 -0.01 0.00 0.03 -0.01 -0.19 0.20 -0.04 0.05 11 8 -0.01 -0.03 0.00 0.01 0.03 0.08 0.04 0.19 -0.02 12 1 -0.01 -0.02 0.00 0.02 0.10 -0.54 0.13 0.65 0.10 13 8 0.00 -0.02 0.00 0.00 -0.03 0.07 -0.01 -0.19 -0.02 14 1 0.19 -0.27 0.00 -0.03 0.00 0.25 -0.21 -0.03 0.01 15 1 0.18 0.27 0.00 -0.02 0.00 -0.35 -0.20 0.03 0.09 16 1 0.06 0.09 -0.01 -0.07 0.01 -0.08 0.22 0.00 0.01 17 1 -0.05 0.10 0.01 -0.10 0.00 -0.08 0.23 -0.01 0.01 18 1 0.00 0.08 0.00 0.28 0.00 -0.06 0.20 0.00 0.01 16 17 18 A A A Frequencies -- 766.0750 832.1285 855.1526 Red. masses -- 2.7801 5.2288 1.6583 Frc consts -- 0.9613 2.1332 0.7145 IR Inten -- 64.9075 2.3260 6.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.21 0.00 0.01 -0.01 0.00 0.02 2 6 -0.01 0.00 0.11 -0.07 0.00 -0.01 0.00 0.00 0.02 3 6 0.01 0.01 -0.09 0.01 0.26 0.00 0.00 -0.01 -0.03 4 6 0.01 0.01 0.01 -0.07 0.27 -0.01 0.01 -0.01 -0.03 5 6 0.00 0.00 -0.15 0.11 0.00 0.03 0.00 0.00 0.14 6 6 0.01 -0.01 -0.01 -0.07 -0.27 -0.01 0.01 0.01 -0.10 7 6 0.01 -0.01 -0.09 0.01 -0.26 -0.01 0.00 0.01 -0.10 8 1 0.02 0.00 0.27 0.19 -0.17 0.08 0.00 0.01 0.75 9 1 0.01 -0.01 0.53 -0.31 -0.14 0.02 0.02 0.00 0.49 10 6 -0.01 0.00 0.30 -0.06 0.04 -0.03 0.00 0.00 -0.13 11 8 0.00 -0.01 -0.08 -0.04 -0.10 0.01 0.00 0.00 0.03 12 1 -0.01 -0.03 0.27 -0.08 -0.29 -0.01 0.00 0.01 -0.04 13 8 0.00 0.01 -0.09 -0.03 0.09 0.01 0.00 0.00 0.03 14 1 0.01 0.01 0.50 -0.31 0.14 0.01 0.02 -0.01 0.04 15 1 0.02 0.00 0.24 0.18 0.17 0.07 0.00 -0.01 0.27 16 1 -0.11 0.01 -0.09 0.22 0.01 -0.01 -0.08 0.02 -0.08 17 1 -0.13 -0.01 -0.08 0.22 -0.02 -0.01 -0.11 -0.01 -0.07 18 1 0.23 0.00 -0.06 0.26 -0.01 -0.01 0.17 0.00 -0.05 19 20 21 A A A Frequencies -- 865.4474 977.0516 992.1474 Red. masses -- 1.3008 1.3344 1.3119 Frc consts -- 0.5740 0.7505 0.7609 IR Inten -- 1.9228 0.0934 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.10 0.00 0.00 0.04 0.00 0.00 0.09 4 6 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.12 5 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.04 6 6 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.03 7 6 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.02 8 1 0.00 0.00 0.28 0.01 0.00 0.61 0.00 0.00 -0.14 9 1 0.00 0.00 0.32 0.00 0.00 -0.72 0.00 0.00 0.23 10 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.03 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.01 0.00 -0.51 0.00 0.00 0.18 0.00 0.00 0.77 15 1 -0.01 0.00 -0.72 0.00 0.00 -0.19 -0.01 0.00 -0.55 16 1 0.04 0.00 0.03 -0.02 0.01 -0.03 0.03 -0.01 0.03 17 1 0.04 0.01 0.03 -0.03 0.00 -0.02 0.04 0.01 0.03 18 1 -0.07 0.01 0.02 0.05 0.01 -0.01 -0.08 0.00 0.02 22 23 24 A A A Frequencies -- 1019.1761 1040.3972 1074.4712 Red. masses -- 1.4150 3.0708 1.5482 Frc consts -- 0.8660 1.9584 1.0531 IR Inten -- 1.3233 7.2594 15.3550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.02 0.02 -0.02 -0.01 0.00 0.15 2 6 0.00 -0.05 0.00 -0.04 0.01 0.02 -0.01 0.00 -0.15 3 6 0.01 0.08 0.00 0.04 0.21 -0.01 0.00 0.01 0.04 4 6 -0.03 0.01 0.00 0.03 -0.20 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 0.00 0.03 0.20 0.00 0.01 0.02 0.00 7 6 0.00 0.05 0.00 0.03 -0.22 -0.01 0.00 -0.01 0.04 8 1 0.00 0.05 -0.02 -0.26 -0.39 0.03 -0.01 -0.02 -0.16 9 1 0.14 -0.03 0.00 -0.25 0.37 0.00 -0.02 0.03 -0.01 10 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 11 8 0.01 0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 14 1 -0.17 -0.07 0.01 -0.23 -0.36 -0.01 -0.02 -0.03 -0.01 15 1 -0.01 0.10 0.02 -0.22 0.36 0.03 -0.01 0.01 -0.15 16 1 0.64 0.16 -0.05 -0.03 -0.03 0.04 -0.29 0.08 -0.29 17 1 -0.59 0.19 0.06 0.16 -0.02 0.02 -0.37 -0.08 -0.27 18 1 -0.05 0.27 -0.01 -0.04 -0.04 0.01 0.70 0.00 -0.12 25 26 27 A A A Frequencies -- 1120.7393 1149.1971 1204.4131 Red. masses -- 4.2308 1.3541 1.3556 Frc consts -- 3.1310 1.0537 1.1586 IR Inten -- 128.1984 1.3700 194.5678 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 2 6 -0.02 0.02 0.00 0.01 0.03 0.00 0.02 0.00 0.00 3 6 -0.13 -0.07 0.00 -0.06 0.00 0.00 0.00 0.05 0.00 4 6 0.04 -0.11 0.00 0.06 -0.02 0.00 0.00 0.02 0.00 5 6 0.28 0.04 0.00 -0.06 0.04 0.00 -0.10 0.01 0.00 6 6 0.01 0.04 0.00 -0.07 -0.04 0.00 0.03 -0.03 0.00 7 6 -0.04 0.05 0.00 0.08 -0.04 0.00 -0.02 -0.04 0.00 8 1 -0.02 0.07 0.00 0.46 0.16 0.00 -0.33 -0.22 0.00 9 1 -0.41 0.31 0.00 -0.34 0.12 0.00 0.48 -0.30 0.00 10 6 0.17 0.18 0.00 -0.01 -0.02 0.00 0.06 0.04 0.00 11 8 -0.10 -0.23 0.00 0.01 0.02 0.00 0.01 -0.08 0.00 12 1 -0.01 0.31 0.00 0.01 0.02 0.00 0.10 0.50 0.00 13 8 -0.09 0.10 0.00 0.02 -0.02 0.00 -0.01 0.03 0.00 14 1 -0.14 -0.23 0.00 0.54 0.25 0.00 0.33 0.21 0.00 15 1 -0.49 0.14 0.01 -0.42 0.21 0.00 -0.21 0.17 0.00 16 1 0.15 0.02 -0.01 0.11 0.02 -0.02 -0.03 0.00 0.00 17 1 -0.09 0.04 0.03 -0.12 0.03 0.02 -0.02 0.00 0.00 18 1 -0.01 0.06 0.00 0.00 0.06 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1229.8729 1240.6237 1348.3072 Red. masses -- 1.5737 2.7769 1.3059 Frc consts -- 1.4024 2.5182 1.3988 IR Inten -- 87.7456 1.4470 4.5347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.14 0.00 0.00 0.00 -0.03 0.00 2 6 0.05 0.00 0.00 0.34 -0.01 0.00 0.01 0.10 0.00 3 6 0.07 0.00 0.00 0.04 0.00 0.00 -0.02 0.02 0.00 4 6 -0.07 -0.01 0.00 -0.06 0.08 0.00 -0.05 -0.02 0.00 5 6 -0.13 0.02 0.00 0.04 -0.01 0.00 0.00 -0.10 0.00 6 6 -0.06 0.00 0.00 -0.08 -0.07 0.00 0.04 -0.01 0.00 7 6 0.07 -0.01 0.00 0.05 0.00 0.00 0.02 0.01 0.00 8 1 0.42 0.17 0.00 -0.40 -0.26 0.01 -0.41 -0.22 0.00 9 1 -0.23 0.09 0.00 -0.29 0.05 0.00 -0.43 0.27 0.00 10 6 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 8 0.02 -0.08 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 1 0.12 0.57 0.00 -0.04 -0.17 0.00 0.01 0.04 0.00 13 8 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 14 1 -0.35 -0.17 0.00 -0.29 -0.04 0.00 0.41 0.25 0.00 15 1 0.40 -0.19 0.00 -0.40 0.28 0.01 0.43 -0.24 0.00 16 1 -0.03 0.00 -0.01 -0.27 -0.04 0.00 0.06 0.02 -0.03 17 1 -0.04 0.00 -0.01 -0.25 0.05 0.00 -0.07 0.03 0.04 18 1 -0.03 0.00 0.00 -0.19 0.00 0.02 -0.01 0.09 0.00 31 32 33 A A A Frequencies -- 1359.4618 1395.2135 1441.8175 Red. masses -- 8.1133 2.7372 1.2450 Frc consts -- 8.8345 3.1393 1.5249 IR Inten -- 1.1438 131.8321 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.00 0.00 0.00 0.00 0.14 0.00 0.01 2 6 0.02 0.39 0.00 0.01 -0.02 0.00 -0.02 0.00 0.00 3 6 0.23 -0.18 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 4 6 -0.22 -0.15 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 5 6 -0.01 0.41 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 6 6 0.21 -0.17 0.00 -0.06 0.03 0.00 0.01 0.00 0.00 7 6 -0.22 -0.19 0.00 0.06 -0.02 0.00 -0.01 0.00 0.00 8 1 0.14 0.01 0.00 0.09 -0.01 0.00 0.03 0.02 0.00 9 1 0.04 -0.08 0.00 0.22 -0.14 0.00 0.00 0.01 0.00 10 6 0.01 0.01 0.00 0.25 0.20 0.00 0.00 0.00 0.00 11 8 -0.03 0.02 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.28 0.00 -0.21 -0.81 0.00 0.00 0.00 0.00 13 8 0.04 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 14 1 -0.04 -0.05 0.00 0.08 0.03 0.00 0.02 0.01 0.00 15 1 -0.12 0.02 0.00 0.23 -0.10 0.00 0.01 0.00 0.00 16 1 0.23 0.07 -0.09 -0.02 0.00 -0.01 -0.48 -0.15 -0.19 17 1 -0.21 0.10 0.11 -0.01 0.00 -0.01 -0.48 0.13 -0.24 18 1 -0.01 0.31 -0.02 -0.01 -0.01 0.00 -0.56 0.00 0.25 34 35 36 A A A Frequencies -- 1455.9485 1517.4236 1520.2594 Red. masses -- 2.6517 1.0538 1.1063 Frc consts -- 3.3119 1.4296 1.5064 IR Inten -- 16.1753 6.2080 11.0936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.02 0.01 -0.05 -0.01 0.05 0.01 2 6 0.01 -0.14 0.00 0.00 0.01 -0.02 0.00 0.02 0.00 3 6 0.16 0.03 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 4 6 -0.17 0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 5 6 -0.02 -0.13 0.00 0.00 0.01 0.00 0.00 0.05 0.00 6 6 0.15 0.03 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 6 -0.16 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.00 8 1 0.34 0.32 0.00 0.01 0.00 0.00 -0.10 -0.06 0.01 9 1 -0.24 0.28 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 10 6 0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.27 0.29 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 15 1 -0.27 0.31 0.00 0.04 -0.03 0.00 0.06 -0.05 -0.01 16 1 0.02 -0.02 0.17 -0.16 -0.36 0.59 0.38 0.09 0.22 17 1 0.04 -0.08 -0.16 -0.33 0.40 0.31 -0.21 -0.20 -0.49 18 1 0.04 -0.33 0.01 0.28 -0.22 -0.11 -0.09 -0.65 0.08 37 38 39 A A A Frequencies -- 1561.5770 1627.8054 1671.3555 Red. masses -- 2.5398 5.9256 5.7513 Frc consts -- 3.6491 9.2510 9.4657 IR Inten -- 1.6701 5.3684 57.2289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 2 6 0.16 0.00 0.00 0.00 0.34 0.00 0.21 0.01 0.00 3 6 -0.09 0.10 0.00 0.09 -0.20 0.00 -0.29 0.08 0.00 4 6 -0.10 -0.10 0.00 0.10 0.20 0.00 0.29 0.08 0.00 5 6 0.17 0.00 0.00 -0.01 -0.34 0.00 -0.19 0.00 0.00 6 6 -0.10 0.10 0.00 -0.12 0.21 0.00 0.28 -0.08 0.00 7 6 -0.09 -0.10 0.00 -0.08 -0.20 0.00 -0.29 -0.08 0.00 8 1 0.43 0.17 0.00 0.29 -0.01 0.00 0.28 0.25 0.00 9 1 0.43 -0.20 0.00 0.32 -0.03 0.00 -0.26 0.25 0.00 10 6 -0.04 -0.03 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 13 8 -0.01 0.02 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 14 1 0.41 0.17 0.00 -0.28 0.00 0.00 -0.27 -0.26 0.00 15 1 0.43 -0.19 0.00 -0.30 0.01 0.00 0.27 -0.26 0.00 16 1 -0.02 0.01 -0.02 0.26 0.03 0.13 0.01 0.03 -0.03 17 1 -0.04 -0.02 -0.03 -0.23 0.00 -0.14 -0.01 -0.04 -0.04 18 1 -0.06 -0.01 0.01 -0.02 -0.21 0.02 -0.04 -0.01 0.01 40 41 42 A A A Frequencies -- 1819.0450 3043.3711 3101.5393 Red. masses -- 9.7118 1.0409 1.0951 Frc consts -- 18.9338 5.6803 6.2067 IR Inten -- 319.0730 23.2643 19.1389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 -0.09 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 9 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.43 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 0.00 0.00 0.00 0.14 -0.36 -0.18 -0.18 0.44 0.19 17 1 -0.01 0.00 0.00 0.16 0.34 -0.23 -0.23 -0.48 0.29 18 1 -0.01 0.00 0.00 0.25 0.04 0.74 0.21 0.04 0.56 43 44 45 A A A Frequencies -- 3129.3195 3184.9813 3186.0067 Red. masses -- 1.1030 1.0894 1.0896 Frc consts -- 6.3637 6.5112 6.5163 IR Inten -- 14.7282 18.8110 11.9968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.03 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.03 -0.06 0.00 0.02 -0.05 0.00 8 1 -0.02 0.03 0.00 -0.37 0.68 0.01 -0.29 0.53 0.00 9 1 0.00 0.00 0.00 -0.06 -0.11 0.00 -0.06 -0.11 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 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 0.05 -0.09 0.00 -0.08 0.14 0.00 15 1 0.01 0.02 0.00 0.31 0.52 0.00 -0.39 -0.66 0.01 16 1 0.27 -0.63 -0.31 -0.01 0.03 0.01 -0.01 0.01 0.01 17 1 -0.25 -0.50 0.34 0.01 0.02 -0.01 -0.01 -0.01 0.01 18 1 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3225.5016 3229.6826 3700.7555 Red. masses -- 1.0924 1.0926 1.0642 Frc consts -- 6.6961 6.7146 8.5869 IR Inten -- 3.3906 2.8427 73.1752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.07 0.00 0.00 0.01 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 0.01 0.01 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.09 0.15 0.00 0.00 0.00 0.00 9 1 -0.05 -0.09 0.00 0.50 0.84 0.00 0.00 0.00 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 -0.06 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.16 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.48 -0.85 0.00 0.05 -0.08 0.00 0.00 0.00 0.00 15 1 -0.10 -0.16 0.00 -0.02 -0.03 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 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 475.605086 2304.451467 2768.796209 X 0.999982 0.006006 0.000365 Y -0.006005 0.999982 -0.000046 Z -0.000365 0.000044 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18211 0.03759 0.03128 Rotational constants (GHZ): 3.79462 0.78315 0.65181 Zero-point vibrational energy 376570.7 (Joules/Mol) 90.00255 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.52 104.64 150.66 273.05 391.19 (Kelvin) 495.01 509.33 602.23 689.02 725.67 856.26 878.56 939.62 1026.16 1042.51 1102.21 1197.25 1230.37 1245.18 1405.76 1427.48 1466.37 1496.90 1545.92 1612.49 1653.44 1732.88 1769.51 1784.98 1939.91 1955.96 2007.40 2074.45 2094.78 2183.23 2187.31 2246.76 2342.05 2404.70 2617.20 4378.73 4462.42 4502.39 4582.47 4583.95 4640.77 4646.79 5324.56 Zero-point correction= 0.143428 (Hartree/Particle) Thermal correction to Energy= 0.152413 Thermal correction to Enthalpy= 0.153357 Thermal correction to Gibbs Free Energy= 0.108299 Sum of electronic and zero-point Energies= -459.997481 Sum of electronic and thermal Energies= -459.988497 Sum of electronic and thermal Enthalpies= -459.987553 Sum of electronic and thermal Free Energies= -460.032610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.640 33.239 94.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.497 Vibrational 93.863 27.277 24.699 Vibration 1 0.594 1.982 5.479 Vibration 2 0.599 1.967 4.078 Vibration 3 0.605 1.945 3.365 Vibration 4 0.633 1.854 2.230 Vibration 5 0.675 1.725 1.584 Vibration 6 0.723 1.587 1.193 Vibration 7 0.730 1.567 1.148 Vibration 8 0.781 1.430 0.897 Vibration 9 0.835 1.297 0.713 Vibration 10 0.860 1.240 0.647 Vibration 11 0.953 1.042 0.458 Vibration 12 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.153403D-49 -49.814165 -114.701355 Total V=0 0.143907D+17 16.158081 37.205356 Vib (Bot) 0.394386D-63 -63.404079 -145.993287 Vib (Bot) 1 0.578037D+01 0.761956 1.754468 Vib (Bot) 2 0.283469D+01 0.452505 1.041932 Vib (Bot) 3 0.195806D+01 0.291826 0.671954 Vib (Bot) 4 0.105467D+01 0.023118 0.053231 Vib (Bot) 5 0.710110D+00 -0.148674 -0.342335 Vib (Bot) 6 0.538318D+00 -0.268961 -0.619306 Vib (Bot) 7 0.519828D+00 -0.284140 -0.654257 Vib (Bot) 8 0.419957D+00 -0.376795 -0.867603 Vib (Bot) 9 0.349567D+00 -0.456470 -1.051060 Vib (Bot) 10 0.324592D+00 -0.488662 -1.125185 Vib (Bot) 11 0.252158D+00 -0.598326 -1.377698 Vib (Bot) 12 0.241859D+00 -0.616438 -1.419402 Vib (V=0) 0.369971D+03 2.568167 5.913423 Vib (V=0) 1 0.630196D+01 0.799475 1.840860 Vib (V=0) 2 0.337845D+01 0.528717 1.217416 Vib (V=0) 3 0.252089D+01 0.401554 0.924612 Vib (V=0) 4 0.166719D+01 0.221985 0.511140 Vib (V=0) 5 0.136848D+01 0.136238 0.313700 Vib (V=0) 6 0.123470D+01 0.091562 0.210829 Vib (V=0) 7 0.122126D+01 0.086809 0.199886 Vib (V=0) 8 0.115297D+01 0.061816 0.142337 Vib (V=0) 9 0.111008D+01 0.045354 0.104432 Vib (V=0) 10 0.109612D+01 0.039858 0.091778 Vib (V=0) 11 0.105999D+01 0.025300 0.058255 Vib (V=0) 12 0.105542D+01 0.023427 0.053942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623756D+08 7.795015 17.948685 Rotational 0.623590D+06 5.794899 13.343248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002798 -0.000001295 -0.000001044 2 6 -0.000001789 -0.000003960 0.000000554 3 6 0.000001837 0.000000355 0.000003631 4 6 0.000001764 0.000001952 -0.000002427 5 6 -0.000003991 0.000000769 -0.000000272 6 6 0.000001441 0.000001484 0.000002214 7 6 0.000002338 0.000000499 -0.000003925 8 1 0.000000036 -0.000001464 -0.000000487 9 1 -0.000000747 -0.000000703 -0.000001601 10 6 -0.000000499 -0.000000493 -0.000000229 11 8 -0.000001141 -0.000000058 -0.000000083 12 1 -0.000002288 0.000000318 -0.000000132 13 8 -0.000002204 0.000000706 0.000000641 14 1 -0.000000897 0.000000057 0.000001569 15 1 0.000000171 -0.000000909 0.000000275 16 1 0.000000724 0.000000079 -0.000001170 17 1 0.000001119 0.000001978 0.000001549 18 1 0.000001326 0.000000687 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003991 RMS 0.000001621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002136 RMS 0.000000800 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 --- 0.00009 0.00506 0.01595 0.01688 0.01774 Eigenvalues --- 0.02087 0.02112 0.02162 0.02388 0.02506 Eigenvalues --- 0.02735 0.02784 0.05908 0.06114 0.06677 Eigenvalues --- 0.11398 0.11682 0.12113 0.12552 0.13054 Eigenvalues --- 0.14357 0.14837 0.15459 0.18001 0.19275 Eigenvalues --- 0.19749 0.19819 0.20774 0.24311 0.26564 Eigenvalues --- 0.29903 0.31561 0.33350 0.34082 0.34760 Eigenvalues --- 0.35769 0.35941 0.36061 0.36798 0.37680 Eigenvalues --- 0.40731 0.42333 0.43544 0.46612 0.47182 Eigenvalues --- 0.49961 0.51425 0.86766 Angle between quadratic step and forces= 80.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00189437 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 0.00000 0.00000 0.00000 0.00000 2.85328 R2 2.06887 0.00000 0.00000 -0.00002 -0.00002 2.06884 R3 2.06959 0.00000 0.00000 0.00004 0.00004 2.06963 R4 2.07547 0.00000 0.00000 -0.00001 -0.00001 2.07546 R5 2.65187 0.00000 0.00000 0.00005 0.00005 2.65192 R6 2.64946 0.00000 0.00000 -0.00005 -0.00005 2.64940 R7 2.62705 0.00000 0.00000 -0.00005 -0.00005 2.62700 R8 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R9 2.64840 0.00000 0.00000 0.00005 0.00005 2.64845 R10 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R11 2.64811 0.00000 0.00000 -0.00005 -0.00005 2.64807 R12 2.80369 0.00000 0.00000 0.00000 0.00000 2.80369 R13 2.63116 0.00000 0.00000 0.00005 0.00005 2.63121 R14 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R15 2.05502 0.00000 0.00000 -0.00001 -0.00001 2.05501 R16 2.57003 0.00000 0.00000 0.00000 0.00000 2.57003 R17 2.29732 0.00000 0.00000 0.00000 0.00000 2.29732 R18 1.84232 0.00000 0.00000 0.00000 0.00000 1.84232 A1 1.94652 0.00000 0.00000 0.00002 0.00002 1.94654 A2 1.94585 0.00000 0.00000 -0.00005 -0.00005 1.94580 A3 1.93676 0.00000 0.00000 0.00003 0.00003 1.93679 A4 1.88806 0.00000 0.00000 -0.00003 -0.00003 1.88803 A5 1.87282 0.00000 0.00000 0.00010 0.00010 1.87292 A6 1.87039 0.00000 0.00000 -0.00007 -0.00007 1.87033 A7 2.10814 0.00000 0.00000 -0.00010 -0.00010 2.10804 A8 2.11026 0.00000 0.00000 0.00010 0.00010 2.11036 A9 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 A10 2.11178 0.00000 0.00000 0.00000 0.00000 2.11177 A11 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A12 2.08709 0.00000 0.00000 0.00001 0.00001 2.08709 A13 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A14 2.11380 0.00000 0.00000 0.00001 0.00001 2.11382 A15 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07124 A16 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A17 2.06215 0.00000 0.00000 -0.00001 -0.00001 2.06214 A18 2.13790 0.00000 0.00000 0.00001 0.00001 2.13791 A19 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A20 2.08950 0.00000 0.00000 0.00002 0.00002 2.08951 A21 2.09966 0.00000 0.00000 -0.00001 -0.00001 2.09964 A22 2.11469 0.00000 0.00000 0.00000 0.00000 2.11469 A23 2.08348 0.00000 0.00000 0.00001 0.00001 2.08349 A24 2.08501 0.00000 0.00000 -0.00001 -0.00001 2.08501 A25 1.97440 0.00000 0.00000 0.00000 0.00000 1.97440 A26 2.18396 0.00000 0.00000 0.00000 0.00000 2.18396 A27 2.12483 0.00000 0.00000 0.00000 0.00000 2.12482 A28 1.84008 0.00000 0.00000 0.00000 0.00000 1.84009 D1 -2.70099 0.00000 0.00000 -0.00527 -0.00527 -2.70626 D2 0.46030 0.00000 0.00000 -0.00540 -0.00540 0.45490 D3 -0.58835 0.00000 0.00000 -0.00533 -0.00533 -0.59368 D4 2.57294 0.00000 0.00000 -0.00546 -0.00546 2.56748 D5 1.49516 0.00000 0.00000 -0.00542 -0.00542 1.48974 D6 -1.62673 0.00000 0.00000 -0.00556 -0.00556 -1.63229 D7 -3.11683 0.00000 0.00000 -0.00018 -0.00018 -3.11700 D8 0.02651 0.00000 0.00000 -0.00018 -0.00018 0.02633 D9 0.00557 0.00000 0.00000 -0.00005 -0.00005 0.00552 D10 -3.13428 0.00000 0.00000 -0.00005 -0.00005 -3.13433 D11 3.11685 0.00000 0.00000 0.00017 0.00017 3.11702 D12 -0.02641 0.00000 0.00000 0.00017 0.00017 -0.02624 D13 -0.00552 0.00000 0.00000 0.00004 0.00004 -0.00548 D14 3.13440 0.00000 0.00000 0.00004 0.00004 3.13444 D15 -0.00242 0.00000 0.00000 0.00002 0.00002 -0.00240 D16 -3.13993 0.00000 0.00000 -0.00001 -0.00001 -3.13993 D17 3.13742 0.00000 0.00000 0.00003 0.00003 3.13745 D18 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D19 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D20 -3.13911 0.00000 0.00000 -0.00001 -0.00001 -3.13913 D21 3.13668 0.00000 0.00000 0.00004 0.00004 3.13672 D22 -0.00151 0.00000 0.00000 0.00001 0.00001 -0.00149 D23 0.00098 0.00000 0.00000 -0.00002 -0.00002 0.00096 D24 -3.13648 0.00000 0.00000 -0.00004 -0.00004 -3.13652 D25 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 D26 0.00156 0.00000 0.00000 -0.00001 -0.00001 0.00155 D27 3.14033 0.00000 0.00000 0.00005 0.00005 3.14038 D28 -0.00188 0.00000 0.00000 0.00005 0.00005 -0.00183 D29 0.00225 0.00000 0.00000 0.00002 0.00002 0.00228 D30 -3.13996 0.00000 0.00000 0.00003 0.00003 -3.13993 D31 0.00231 0.00000 0.00000 -0.00001 -0.00001 0.00230 D32 -3.13761 0.00000 0.00000 -0.00001 -0.00001 -3.13762 D33 3.13974 0.00000 0.00000 0.00001 0.00001 3.13975 D34 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 D35 3.14112 0.00000 0.00000 0.00001 0.00001 3.14113 D36 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009583 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-8.229144D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,7) 1.402 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3902 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4015 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(10,11) 1.36 -DE/DX = 0.0 ! ! R17 R(10,13) 1.2157 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9749 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.5275 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.4887 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9684 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.1782 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.3049 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.1656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7875 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9091 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2941 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9959 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.4228 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.5812 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2132 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.112 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.6744 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3546 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.1524 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.4927 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9787 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.7194 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.3015 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1628 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3747 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4625 -DE/DX = 0.0 ! ! A25 A(5,10,11) 113.1247 -DE/DX = 0.0 ! ! A26 A(5,10,13) 125.1317 -DE/DX = 0.0 ! ! A27 A(11,10,13) 121.7435 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.429 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -154.7554 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 26.3733 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -33.7102 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 147.4185 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 85.6664 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -93.2049 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.5811 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 1.5189 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.3191 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) -179.5809 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.5826 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5133 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.3162 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.5879 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.1386 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.9046 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 179.7612 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) -0.0048 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0529 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.858 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 179.7188 -DE/DX = 0.0 ! ! D22 D(14,4,5,10) -0.0863 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0562 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.7071 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.8524 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0892 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9278 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) -0.1079 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.1292 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) -179.9065 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.1322 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7718 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.894 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.01 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.9729 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) 0.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C8H8O2\BESSELMAN\22-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C8H8O2 p-toluic acid C1\\0,1\C,-0.000420153,-0.0015836304,0.000358 3202\C,0.0047160642,0.0001204348,1.5102403731\C,1.2124352758,0.0258808 24,2.2243983578\C,1.2230155315,-0.0019431516,3.6142537687\C,0.01789892 28,-0.0536293658,4.327802321\C,-1.1951865224,-0.0757795877,3.626635218 8\C,-1.1947649976,-0.0476478771,2.2345711209\H,-2.1411188444,-0.061385 6574,1.6990233758\H,-2.1313755661,-0.1109443355,4.1729360697\C,0.08240 57175,-0.0784098879,5.8098434746\O,-1.1433206905,-0.1268925613,6.39708 3234\H,-0.9709324825,-0.1393447653,7.3565559387\O,1.1056567101,-0.0592 653219,6.4659653149\H,2.155755376,0.0194472682,4.1684249375\H,2.153500 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