Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/416728/Gau-24716.inp" -scrdir="/scratch/webmo-13362/416728/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24717. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2019 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C4H8O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 3 A3 4 D2 0 H 1 B5 2 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 Variables: B1 1.51306 B2 1.35756 B3 0.9721 B4 1.21108 B5 1.09698 B6 1.52631 B7 1.09356 B8 1.09296 B9 1.09296 B10 1.54 B11 1.09595 B12 1.09595 B13 1.09595 A1 111.48809 A2 105.96564 A3 122.40817 A4 107.44194 A5 112.92848 A6 110.46877 A7 110.99651 A8 110.99651 A9 107.44194 A10 111.35132 A11 111.35133 A12 111.35132 D1 180. D2 0. D3 -56.46127 D4 180. D5 180. D6 -59.67244 D7 59.67244 D8 56.46127 D9 153.633 D10 -86.36696 D11 33.63303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 estimate D2E/DX2 ! ! R2 R(1,6) 1.097 estimate D2E/DX2 ! ! R3 R(1,7) 1.5263 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.3576 estimate D2E/DX2 ! ! R6 R(2,5) 1.2111 estimate D2E/DX2 ! ! R7 R(3,4) 0.9721 estimate D2E/DX2 ! ! R8 R(7,8) 1.0936 estimate D2E/DX2 ! ! R9 R(7,9) 1.093 estimate D2E/DX2 ! ! R10 R(7,10) 1.093 estimate D2E/DX2 ! ! R11 R(11,12) 1.096 estimate D2E/DX2 ! ! R12 R(11,13) 1.096 estimate D2E/DX2 ! ! R13 R(11,14) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.4419 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.9285 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.4419 estimate D2E/DX2 ! ! A4 A(6,1,7) 111.6342 estimate D2E/DX2 ! ! A5 A(6,1,11) 105.3461 estimate D2E/DX2 ! ! A6 A(7,1,11) 111.6342 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4881 estimate D2E/DX2 ! ! A8 A(1,2,5) 126.1037 estimate D2E/DX2 ! ! A9 A(3,2,5) 122.4082 estimate D2E/DX2 ! ! A10 A(2,3,4) 105.9656 estimate D2E/DX2 ! ! A11 A(1,7,8) 110.4688 estimate D2E/DX2 ! ! A12 A(1,7,9) 110.9965 estimate D2E/DX2 ! ! A13 A(1,7,10) 110.9965 estimate D2E/DX2 ! ! A14 A(8,7,9) 108.4424 estimate D2E/DX2 ! ! A15 A(8,7,10) 108.4424 estimate D2E/DX2 ! ! A16 A(9,7,10) 107.3832 estimate D2E/DX2 ! ! A17 A(1,11,12) 111.3513 estimate D2E/DX2 ! ! A18 A(1,11,13) 111.3513 estimate D2E/DX2 ! ! A19 A(1,11,14) 111.3513 estimate D2E/DX2 ! ! A20 A(12,11,13) 107.5275 estimate D2E/DX2 ! ! A21 A(12,11,14) 107.5274 estimate D2E/DX2 ! ! A22 A(13,11,14) 107.5274 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.4613 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 123.5387 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 56.4613 estimate D2E/DX2 ! ! D6 D(11,1,2,5) -123.5387 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -59.6724 estimate D2E/DX2 ! ! D9 D(2,1,7,10) 59.6724 estimate D2E/DX2 ! ! D10 D(6,1,7,8) 58.8094 estimate D2E/DX2 ! ! D11 D(6,1,7,9) 179.137 estimate D2E/DX2 ! ! D12 D(6,1,7,10) -61.5182 estimate D2E/DX2 ! ! D13 D(11,1,7,8) -58.8094 estimate D2E/DX2 ! ! D14 D(11,1,7,9) 61.5182 estimate D2E/DX2 ! ! D15 D(11,1,7,10) -179.137 estimate D2E/DX2 ! ! D16 D(2,1,11,12) 153.633 estimate D2E/DX2 ! ! D17 D(2,1,11,13) -86.367 estimate D2E/DX2 ! ! D18 D(2,1,11,14) 33.633 estimate D2E/DX2 ! ! D19 D(6,1,11,12) -92.0349 estimate D2E/DX2 ! ! D20 D(6,1,11,13) 27.9651 estimate D2E/DX2 ! ! D21 D(6,1,11,14) 147.9651 estimate D2E/DX2 ! ! D22 D(7,1,11,12) 29.306 estimate D2E/DX2 ! ! D23 D(7,1,11,13) 149.306 estimate D2E/DX2 ! ! D24 D(7,1,11,14) -90.694 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D26 D(5,2,3,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 71 maximum allowed number of steps= 100. 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 1.513063 3 8 0 1.263197 0.000000 2.010346 4 1 0 1.169646 0.000000 2.977933 5 8 0 -0.978497 0.000000 2.226693 6 1 0 0.578214 0.872304 -0.328807 7 6 0 -1.405719 0.000000 -0.594622 8 1 0 -1.358787 0.000000 -1.687175 9 1 0 -1.967123 -0.880750 -0.272661 10 1 0 -1.967123 0.880750 -0.272661 11 6 0 0.811730 -1.224590 -0.461598 12 1 0 0.492745 -1.563864 -1.453693 13 1 0 1.881845 -0.995225 -0.519495 14 1 0 0.691565 -2.066572 0.229587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513063 0.000000 3 O 2.374269 1.357555 0.000000 4 H 3.199399 1.874544 0.972099 0.000000 5 O 2.432204 1.211084 2.252109 2.275715 0.000000 6 H 1.096978 2.118426 2.588774 3.470625 3.116864 7 C 1.526310 2.533452 3.729473 4.404050 2.853478 8 H 2.166301 3.476754 4.532820 5.306242 3.932299 9 H 2.172473 2.798946 4.052506 4.602325 2.828404 10 H 2.172473 2.798946 4.052506 4.602325 2.828404 11 C 1.540000 2.461262 2.795345 3.668529 3.454192 12 H 2.191276 3.389706 3.877993 4.747965 4.260922 13 H 2.191276 2.943315 2.788062 3.705361 4.088224 14 H 2.191276 2.529089 2.787218 3.471698 3.323892 6 7 8 9 10 6 H 0.000000 7 C 2.183474 0.000000 8 H 2.521517 1.093560 0.000000 9 H 3.091131 1.092957 1.773878 0.000000 10 H 2.545970 1.092957 1.773878 1.761500 0.000000 11 C 2.114032 2.536611 2.777193 2.806412 3.491444 12 H 2.684695 2.605348 2.434821 2.812905 3.663595 13 H 2.285494 3.435723 3.585477 3.858574 4.288912 14 H 2.993600 3.057554 3.485489 2.954158 4.000947 11 12 13 14 11 C 0.000000 12 H 1.095951 0.000000 13 H 1.095951 1.767958 0.000000 14 H 1.095951 1.767958 1.767957 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.646448 0.134724 -0.399936 2 6 0 -0.775192 -0.238086 -0.040336 3 8 0 -1.634717 0.783339 -0.287044 4 1 0 -2.514787 0.460211 -0.030060 5 8 0 -1.141828 -1.300049 0.411921 6 1 0 0.650163 0.438237 -1.454083 7 6 0 1.641691 -0.991785 -0.135193 8 1 0 2.653653 -0.680084 -0.408409 9 1 0 1.640403 -1.275473 0.920305 10 1 0 1.386653 -1.883574 -0.713312 11 6 0 1.004477 1.406314 0.391565 12 1 0 2.084561 1.479011 0.562566 13 1 0 0.693507 2.310497 -0.144028 14 1 0 0.513663 1.417856 1.371400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9162852 3.2126287 2.1748246 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.8413918369 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.706320946 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0090 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19455 -19.13766 -10.31653 -10.20660 -10.18379 Alpha occ. eigenvalues -- -10.17798 -1.10379 -1.01275 -0.80906 -0.69081 Alpha occ. eigenvalues -- -0.65961 -0.57134 -0.50244 -0.47971 -0.46016 Alpha occ. eigenvalues -- -0.42930 -0.41111 -0.39980 -0.38879 -0.36397 Alpha occ. eigenvalues -- -0.34545 -0.34166 -0.31716 -0.27102 Alpha virt. eigenvalues -- 0.01234 0.07545 0.10002 0.13240 0.14240 Alpha virt. eigenvalues -- 0.15143 0.16666 0.18162 0.19125 0.23377 Alpha virt. eigenvalues -- 0.25081 0.26000 0.32069 0.35256 0.50003 Alpha virt. eigenvalues -- 0.52993 0.54168 0.56144 0.58217 0.61443 Alpha virt. eigenvalues -- 0.66010 0.69077 0.70045 0.71922 0.74440 Alpha virt. eigenvalues -- 0.78948 0.80059 0.82048 0.86411 0.87677 Alpha virt. eigenvalues -- 0.89111 0.91077 0.91356 0.92867 0.94412 Alpha virt. eigenvalues -- 0.96817 0.97747 0.99369 1.05547 1.08388 Alpha virt. eigenvalues -- 1.10088 1.27666 1.31653 1.36621 1.45694 Alpha virt. eigenvalues -- 1.48306 1.55608 1.62788 1.69823 1.73365 Alpha virt. eigenvalues -- 1.75135 1.78800 1.80274 1.81606 1.85302 Alpha virt. eigenvalues -- 1.89823 1.93479 1.98141 2.00956 2.04518 Alpha virt. eigenvalues -- 2.08138 2.14932 2.24683 2.27662 2.30786 Alpha virt. eigenvalues -- 2.33643 2.40626 2.45360 2.50109 2.57149 Alpha virt. eigenvalues -- 2.60254 2.67201 2.77343 2.87523 2.98607 Alpha virt. eigenvalues -- 3.11213 3.83327 4.08001 4.21385 4.28001 Alpha virt. eigenvalues -- 4.35486 4.61999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111760 0.338153 -0.105441 0.011615 -0.085997 0.367272 2 C 0.338153 4.338599 0.275684 -0.006297 0.590680 -0.031671 3 O -0.105441 0.275684 8.258495 0.215197 -0.086578 0.001932 4 H 0.011615 -0.006297 0.215197 0.361195 0.011723 -0.000453 5 O -0.085997 0.590680 -0.086578 0.011723 8.022830 0.001425 6 H 0.367272 -0.031671 0.001932 -0.000453 0.001425 0.579193 7 C 0.368404 -0.039229 0.003188 -0.000330 0.004523 -0.036012 8 H -0.027655 0.005005 -0.000039 0.000004 0.000388 -0.002714 9 H -0.034831 -0.005477 0.000053 -0.000007 0.003182 0.004925 10 H -0.029373 -0.003017 0.000039 -0.000007 0.002764 -0.002630 11 C 0.336680 -0.034193 0.003704 -0.000433 -0.000124 -0.043554 12 H -0.035007 0.003412 0.000205 0.000012 -0.000067 -0.000072 13 H -0.022856 -0.002456 0.002146 0.000019 -0.000001 -0.007883 14 H -0.041008 -0.004057 0.000812 -0.000306 0.000608 0.005508 7 8 9 10 11 12 1 C 0.368404 -0.027655 -0.034831 -0.029373 0.336680 -0.035007 2 C -0.039229 0.005005 -0.005477 -0.003017 -0.034193 0.003412 3 O 0.003188 -0.000039 0.000053 0.000039 0.003704 0.000205 4 H -0.000330 0.000004 -0.000007 -0.000007 -0.000433 0.000012 5 O 0.004523 0.000388 0.003182 0.002764 -0.000124 -0.000067 6 H -0.036012 -0.002714 0.004925 -0.002630 -0.043554 -0.000072 7 C 5.072686 0.364682 0.380242 0.373398 -0.049845 -0.006161 8 H 0.364682 0.578981 -0.030511 -0.029394 -0.005328 0.003694 9 H 0.380242 -0.030511 0.550844 -0.027958 -0.003290 0.000092 10 H 0.373398 -0.029394 -0.027958 0.552256 0.005104 0.000206 11 C -0.049845 -0.005328 -0.003290 0.005104 5.121253 0.374564 12 H -0.006161 0.003694 0.000092 0.000206 0.374564 0.566299 13 H 0.004433 0.000008 -0.000019 -0.000192 0.370957 -0.029312 14 H -0.000065 -0.000036 0.002120 -0.000147 0.377681 -0.029222 13 14 1 C -0.022856 -0.041008 2 C -0.002456 -0.004057 3 O 0.002146 0.000812 4 H 0.000019 -0.000306 5 O -0.000001 0.000608 6 H -0.007883 0.005508 7 C 0.004433 -0.000065 8 H 0.000008 -0.000036 9 H -0.000019 0.002120 10 H -0.000192 -0.000147 11 C 0.370957 0.377681 12 H -0.029312 -0.029222 13 H 0.551512 -0.028306 14 H -0.028306 0.560323 Mulliken charges: 1 1 C -0.151719 2 C 0.574864 3 O -0.569399 4 H 0.408066 5 O -0.465356 6 H 0.164734 7 C -0.439915 8 H 0.142916 9 H 0.160638 10 H 0.158950 11 C -0.453177 12 H 0.151356 13 H 0.161948 14 H 0.156094 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013014 2 C 0.574864 3 O -0.161332 5 O -0.465356 7 C 0.022589 11 C 0.016221 Electronic spatial extent (au): = 601.2697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3348 Y= 1.4336 Z= -0.5185 Tot= 1.5608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7792 YY= -40.7465 ZZ= -36.2093 XY= -1.8013 XZ= -0.0363 YZ= 1.6528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4658 YY= -4.5015 ZZ= 0.0357 XY= -1.8013 XZ= -0.0363 YZ= 1.6528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7274 YYY= 2.1156 ZZZ= 0.2465 XYY= 1.8779 XXY= 3.8449 XXZ= 0.2136 XZZ= -3.2009 YZZ= -0.3520 YYZ= -2.0955 XYZ= -2.7020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.1493 YYYY= -277.4103 ZZZZ= -75.2359 XXXY= -9.0481 XXXZ= -1.0448 YYYX= -4.1064 YYYZ= -1.0176 ZZZX= -0.5073 ZZZY= -3.0662 XXYY= -120.5466 XXZZ= -81.9442 YYZZ= -58.1361 XXYZ= 2.4029 YYXZ= 0.7307 ZZXY= -0.6002 N-N= 2.478413918369D+02 E-N=-1.214149926549D+03 KE= 3.049487928763D+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 0.006503174 -0.006748063 -0.004434306 2 6 -0.004541685 0.007750558 -0.000435221 3 8 0.001119929 0.000562934 -0.001499796 4 1 -0.000315282 -0.000206529 0.003361777 5 8 -0.000060226 -0.001196874 0.001647184 6 1 -0.005002913 0.004447042 0.000772241 7 6 -0.001801414 0.005202239 0.004342415 8 1 0.000908908 0.000155203 -0.000596054 9 1 -0.000122437 -0.001323954 0.000475394 10 1 -0.001451361 0.000566864 0.000064351 11 6 0.006768455 -0.008198565 -0.003778231 12 1 -0.000402782 0.001563737 0.000027524 13 1 -0.001165891 -0.001380701 0.001996497 14 1 -0.000436475 -0.001193889 -0.001943775 ------------------------------------------------------------------- Cartesian Forces: Max 0.008198565 RMS 0.003275257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010942590 RMS 0.002390674 Search for a local minimum. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00418 0.00593 0.00981 0.02253 Eigenvalues --- 0.03943 0.04511 0.05372 0.05372 0.05587 Eigenvalues --- 0.05594 0.06065 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16572 Eigenvalues --- 0.18031 0.25000 0.25000 0.28519 0.29767 Eigenvalues --- 0.31045 0.34019 0.34134 0.34134 0.34134 Eigenvalues --- 0.34404 0.34473 0.34473 0.52950 0.53445 Eigenvalues --- 0.99445 RFO step: Lambda=-4.16956147D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07926837 RMS(Int)= 0.00421721 Iteration 2 RMS(Cart)= 0.00446469 RMS(Int)= 0.00057605 Iteration 3 RMS(Cart)= 0.00001401 RMS(Int)= 0.00057594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85927 0.00307 0.00000 0.00977 0.00977 2.86904 R2 2.07299 0.00067 0.00000 0.00194 0.00194 2.07493 R3 2.88431 0.00060 0.00000 0.00199 0.00199 2.88630 R4 2.91018 0.01094 0.00000 0.03782 0.03782 2.94799 R5 2.56541 0.00143 0.00000 0.00266 0.00266 2.56806 R6 2.28862 0.00102 0.00000 0.00102 0.00102 2.28964 R7 1.83700 0.00338 0.00000 0.00633 0.00633 1.84333 R8 2.06653 0.00063 0.00000 0.00182 0.00182 2.06835 R9 2.06539 0.00127 0.00000 0.00364 0.00364 2.06903 R10 2.06539 0.00122 0.00000 0.00350 0.00350 2.06889 R11 2.07105 -0.00039 0.00000 -0.00113 -0.00113 2.06991 R12 2.07105 -0.00153 0.00000 -0.00444 -0.00444 2.06661 R13 2.07105 -0.00026 0.00000 -0.00075 -0.00075 2.07029 A1 1.87522 -0.00080 0.00000 -0.02910 -0.03207 1.84314 A2 1.97097 -0.00539 0.00000 -0.03806 -0.03952 1.93146 A3 1.87522 0.00564 0.00000 0.04782 0.04816 1.92337 A4 1.94838 -0.00096 0.00000 -0.03797 -0.03981 1.90858 A5 1.83864 0.00139 0.00000 0.04566 0.04628 1.88491 A6 1.94838 0.00075 0.00000 0.01846 0.01917 1.96755 A7 1.94583 0.00146 0.00000 0.00575 0.00561 1.95145 A8 2.20093 0.00075 0.00000 0.00296 0.00282 2.20374 A9 2.13643 -0.00221 0.00000 -0.00870 -0.00884 2.12758 A10 1.84945 0.00002 0.00000 0.00010 0.00010 1.84955 A11 1.92804 -0.00142 0.00000 -0.00978 -0.00980 1.91824 A12 1.93725 -0.00088 0.00000 -0.00610 -0.00613 1.93113 A13 1.93725 0.00180 0.00000 0.01286 0.01288 1.95013 A14 1.89268 0.00078 0.00000 0.00120 0.00113 1.89381 A15 1.89268 -0.00002 0.00000 0.00133 0.00136 1.89404 A16 1.87419 -0.00023 0.00000 0.00073 0.00074 1.87493 A17 1.94345 -0.00259 0.00000 -0.01780 -0.01775 1.92569 A18 1.94345 0.00085 0.00000 0.00736 0.00732 1.95077 A19 1.94345 0.00228 0.00000 0.01372 0.01369 1.95714 A20 1.87671 0.00097 0.00000 0.00624 0.00627 1.88298 A21 1.87671 -0.00031 0.00000 -0.00606 -0.00600 1.87070 A22 1.87671 -0.00123 0.00000 -0.00369 -0.00379 1.87292 D1 -0.98543 -0.00278 0.00000 -0.01594 -0.01523 -1.00066 D2 2.15616 -0.00235 0.00000 0.01463 0.01539 2.17155 D3 3.14159 0.00256 0.00000 0.07810 0.07736 -3.06423 D4 0.00000 0.00299 0.00000 0.10867 0.10798 0.10798 D5 0.98543 0.00112 0.00000 0.04546 0.04542 1.03085 D6 -2.15616 0.00155 0.00000 0.07603 0.07603 -2.08012 D7 3.14159 -0.00310 0.00000 -0.05990 -0.05928 3.08232 D8 -1.04148 -0.00364 0.00000 -0.06888 -0.06821 -1.10969 D9 1.04148 -0.00332 0.00000 -0.06353 -0.06288 0.97860 D10 1.02642 0.00253 0.00000 0.03329 0.03264 1.05906 D11 3.12653 0.00199 0.00000 0.02431 0.02371 -3.13295 D12 -1.07369 0.00231 0.00000 0.02966 0.02904 -1.04465 D13 -1.02642 0.00091 0.00000 -0.01144 -0.01149 -1.03790 D14 1.07369 0.00037 0.00000 -0.02042 -0.02042 1.05327 D15 -3.12653 0.00069 0.00000 -0.01507 -0.01509 3.14157 D16 2.68140 -0.00078 0.00000 0.14239 0.14233 2.82374 D17 -1.50739 -0.00073 0.00000 0.14324 0.14315 -1.36424 D18 0.58701 -0.00017 0.00000 0.15284 0.15283 0.73983 D19 -1.60631 0.00147 0.00000 0.15188 0.15210 -1.45421 D20 0.48808 0.00152 0.00000 0.15273 0.15292 0.64101 D21 2.58248 0.00207 0.00000 0.16233 0.16260 2.74507 D22 0.51149 0.00160 0.00000 0.14501 0.14483 0.65632 D23 2.60588 0.00165 0.00000 0.14586 0.14565 2.75153 D24 -1.58291 0.00220 0.00000 0.15546 0.15532 -1.42759 D25 3.14159 0.00039 0.00000 0.02145 0.02137 -3.12023 D26 0.00000 -0.00002 0.00000 -0.00780 -0.00771 -0.00771 Item Value Threshold Converged? Maximum Force 0.010943 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.254188 0.001800 NO RMS Displacement 0.079433 0.001200 NO Predicted change in Energy=-2.567138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017094 -0.029561 -0.007212 2 6 0 0.001324 0.022984 1.510029 3 8 0 1.256577 0.094146 2.025827 4 1 0 1.148299 0.103500 2.995201 5 8 0 -0.980396 -0.023626 2.218610 6 1 0 0.552835 0.873429 -0.328465 7 6 0 -1.405449 0.001437 -0.562418 8 1 0 -1.378144 0.024030 -1.656369 9 1 0 -1.962414 -0.886839 -0.246943 10 1 0 -1.959106 0.877799 -0.210197 11 6 0 0.827645 -1.270056 -0.494876 12 1 0 0.581583 -1.499734 -1.537227 13 1 0 1.906130 -1.099331 -0.434125 14 1 0 0.605716 -2.166123 0.095076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518233 0.000000 3 O 2.384297 1.358960 0.000000 4 H 3.211202 1.878236 0.975448 0.000000 5 O 2.439120 1.211624 2.248352 2.269493 0.000000 6 H 1.098004 2.099401 2.577834 3.463254 3.105334 7 C 1.527364 2.504897 3.714026 4.380491 2.813435 8 H 2.160851 3.453840 4.528271 5.293991 3.895631 9 H 2.170448 2.787650 4.060753 4.600957 2.790780 10 H 2.184003 2.744663 3.994313 4.531014 2.769395 11 C 1.560012 2.524758 2.898098 3.764321 3.490789 12 H 2.195678 3.455595 3.961240 4.840912 4.327238 13 H 2.212492 2.944081 2.810279 3.712329 4.065240 14 H 2.218522 2.675738 3.043063 3.722407 3.408144 6 7 8 9 10 6 H 0.000000 7 C 2.156381 0.000000 8 H 2.492687 1.094525 0.000000 9 H 3.071101 1.094883 1.776945 0.000000 10 H 2.514727 1.094809 1.777034 1.765024 0.000000 11 C 2.167426 2.570595 2.808777 2.827145 3.529915 12 H 2.663424 2.674333 2.485273 2.917600 3.724079 13 H 2.394650 3.492091 3.679983 3.878894 4.347325 14 H 3.069375 3.029092 3.435117 2.889435 3.992113 11 12 13 14 11 C 0.000000 12 H 1.095351 0.000000 13 H 1.093603 1.769627 0.000000 14 H 1.095552 1.763256 1.763286 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.650322 0.132229 -0.390652 2 6 0 -0.786527 -0.207897 -0.037368 3 8 0 -1.631957 0.818377 -0.318047 4 1 0 -2.518461 0.518841 -0.042572 5 8 0 -1.176137 -1.239302 0.465069 6 1 0 0.639400 0.387614 -1.458487 7 6 0 1.560164 -1.074200 -0.168032 8 1 0 2.580612 -0.834580 -0.483076 9 1 0 1.579669 -1.352871 0.890613 10 1 0 1.218723 -1.948856 -0.731061 11 6 0 1.115951 1.392793 0.401688 12 1 0 2.209506 1.455010 0.409470 13 1 0 0.730172 2.315438 -0.040882 14 1 0 0.785667 1.369249 1.446002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8377675 3.1672822 2.1615615 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.7490057721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.52D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999731 0.003301 -0.008100 0.021460 Ang= 2.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.708546613 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0093 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 0.003906759 -0.003125828 -0.000699769 2 6 0.000463074 -0.003729788 0.001484199 3 8 0.000913628 0.001306905 -0.000664304 4 1 -0.000256579 -0.000064280 0.000175198 5 8 -0.000304727 0.001159320 -0.000137814 6 1 0.000570064 -0.000254400 -0.001819209 7 6 -0.001654435 -0.001126162 -0.000013538 8 1 -0.000344354 -0.000022717 -0.000450510 9 1 -0.000412516 0.000030980 -0.000318013 10 1 0.000759731 -0.000398905 0.000137540 11 6 -0.000851174 0.002878838 0.000624569 12 1 -0.000196646 0.001758673 -0.000292738 13 1 -0.000323544 0.000921525 0.001501353 14 1 -0.002269281 0.000665839 0.000473037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906759 RMS 0.001354806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007562103 RMS 0.001240834 Search for a local minimum. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.23D-03 DEPred=-2.57D-03 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 5.0454D-01 1.5206D+00 Trust test= 8.67D-01 RLast= 5.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00419 0.00594 0.01032 0.02253 Eigenvalues --- 0.03760 0.04631 0.05271 0.05430 0.05530 Eigenvalues --- 0.05674 0.06069 0.15515 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16285 0.17518 Eigenvalues --- 0.18032 0.24984 0.25043 0.29650 0.30907 Eigenvalues --- 0.33829 0.34028 0.34129 0.34134 0.34220 Eigenvalues --- 0.34394 0.34464 0.35278 0.52867 0.53416 Eigenvalues --- 0.99434 RFO step: Lambda=-1.76302605D-03 EMin= 2.13756876D-03 Quartic linear search produced a step of 0.07908. Iteration 1 RMS(Cart)= 0.08769538 RMS(Int)= 0.00728698 Iteration 2 RMS(Cart)= 0.00758294 RMS(Int)= 0.00034399 Iteration 3 RMS(Cart)= 0.00004404 RMS(Int)= 0.00034205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86904 0.00080 0.00077 0.00365 0.00442 2.87347 R2 2.07493 0.00060 0.00015 0.00193 0.00209 2.07701 R3 2.88630 0.00174 0.00016 0.00588 0.00603 2.89233 R4 2.94799 -0.00756 0.00299 -0.02108 -0.01809 2.92990 R5 2.56806 0.00049 0.00021 0.00119 0.00140 2.56947 R6 2.28964 0.00012 0.00008 0.00024 0.00032 2.28996 R7 1.84333 0.00020 0.00050 0.00112 0.00162 1.84495 R8 2.06835 0.00044 0.00014 0.00145 0.00160 2.06995 R9 2.06903 0.00009 0.00029 0.00069 0.00098 2.07001 R10 2.06889 -0.00066 0.00028 -0.00143 -0.00115 2.06773 R11 2.06991 -0.00005 -0.00009 -0.00026 -0.00035 2.06956 R12 2.06661 -0.00009 -0.00035 -0.00078 -0.00114 2.06547 R13 2.07029 0.00017 -0.00006 0.00039 0.00033 2.07063 A1 1.84314 0.00034 -0.00254 0.00395 0.00116 1.84431 A2 1.93146 0.00061 -0.00312 -0.00073 -0.00397 1.92748 A3 1.92337 -0.00063 0.00381 -0.00002 0.00381 1.92718 A4 1.90858 0.00020 -0.00315 0.00033 -0.00297 1.90561 A5 1.88491 -0.00029 0.00366 -0.00162 0.00209 1.88700 A6 1.96755 -0.00022 0.00152 -0.00156 0.00002 1.96757 A7 1.95145 -0.00070 0.00044 -0.00114 -0.00222 1.94923 A8 2.20374 0.00012 0.00022 0.00165 0.00035 2.20409 A9 2.12758 0.00062 -0.00070 0.00230 0.00007 2.12765 A10 1.84955 -0.00044 0.00001 -0.00263 -0.00262 1.84693 A11 1.91824 0.00055 -0.00077 0.00247 0.00169 1.91993 A12 1.93113 0.00080 -0.00048 0.00453 0.00404 1.93517 A13 1.95013 -0.00106 0.00102 -0.00560 -0.00458 1.94555 A14 1.89381 -0.00051 0.00009 -0.00138 -0.00131 1.89250 A15 1.89404 0.00015 0.00011 0.00018 0.00029 1.89432 A16 1.87493 0.00005 0.00006 -0.00024 -0.00017 1.87476 A17 1.92569 -0.00133 -0.00140 -0.01000 -0.01146 1.91424 A18 1.95077 -0.00116 0.00058 -0.00540 -0.00484 1.94593 A19 1.95714 -0.00234 0.00108 -0.01315 -0.01213 1.94501 A20 1.88298 0.00148 0.00050 0.01108 0.01156 1.89454 A21 1.87070 0.00178 -0.00047 0.00863 0.00806 1.87876 A22 1.87292 0.00190 -0.00030 0.01077 0.01044 1.88335 D1 -1.00066 0.00117 -0.00120 0.07403 0.07286 -0.92780 D2 2.17155 -0.00011 0.00122 -0.02989 -0.02859 2.14296 D3 -3.06423 0.00042 0.00612 0.07174 0.07777 -2.98646 D4 0.10798 -0.00087 0.00854 -0.03218 -0.02368 0.08430 D5 1.03085 0.00071 0.00359 0.07429 0.07786 1.10871 D6 -2.08012 -0.00057 0.00601 -0.02963 -0.02360 -2.10372 D7 3.08232 0.00032 -0.00469 -0.00659 -0.01123 3.07109 D8 -1.10969 0.00054 -0.00539 -0.00386 -0.00919 -1.11888 D9 0.97860 0.00045 -0.00497 -0.00481 -0.00973 0.96888 D10 1.05906 -0.00057 0.00258 -0.01115 -0.00863 1.05043 D11 -3.13295 -0.00034 0.00187 -0.00842 -0.00659 -3.13954 D12 -1.04465 -0.00044 0.00230 -0.00937 -0.00713 -1.05178 D13 -1.03790 -0.00020 -0.00091 -0.00832 -0.00924 -1.04714 D14 1.05327 0.00002 -0.00161 -0.00559 -0.00720 1.04607 D15 3.14157 -0.00007 -0.00119 -0.00654 -0.00773 3.13383 D16 2.82374 0.00065 0.01126 0.17579 0.18706 3.01080 D17 -1.36424 0.00086 0.01132 0.17946 0.19077 -1.17347 D18 0.73983 0.00084 0.01208 0.18026 0.19232 0.93215 D19 -1.45421 0.00057 0.01203 0.17957 0.19164 -1.26256 D20 0.64101 0.00078 0.01209 0.18324 0.19535 0.83636 D21 2.74507 0.00076 0.01286 0.18404 0.19690 2.94198 D22 0.65632 0.00049 0.01145 0.17790 0.18936 0.84567 D23 2.75153 0.00070 0.01152 0.18157 0.19306 2.94459 D24 -1.42759 0.00068 0.01228 0.18237 0.19462 -1.23297 D25 -3.12023 -0.00056 0.00169 -0.04665 -0.04493 3.11802 D26 -0.00771 0.00065 -0.00061 0.05204 0.05140 0.04369 Item Value Threshold Converged? Maximum Force 0.007562 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.292832 0.001800 NO RMS Displacement 0.087627 0.001200 NO Predicted change in Energy=-1.170876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021918 -0.051727 -0.007407 2 6 0 0.018027 -0.004312 1.512421 3 8 0 1.271278 0.161568 2.013059 4 1 0 1.167269 0.201972 2.982966 5 8 0 -0.959471 -0.029180 2.228188 6 1 0 0.552028 0.854956 -0.331365 7 6 0 -1.410003 -0.016929 -0.546847 8 1 0 -1.397223 0.021152 -1.641480 9 1 0 -1.965365 -0.909094 -0.237790 10 1 0 -1.957089 0.854600 -0.174820 11 6 0 0.821090 -1.282347 -0.508165 12 1 0 0.705366 -1.380779 -1.592739 13 1 0 1.885723 -1.188697 -0.279165 14 1 0 0.458145 -2.209129 -0.049946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520573 0.000000 3 O 2.385095 1.359703 0.000000 4 H 3.212246 1.877715 0.976304 0.000000 5 O 2.441622 1.211794 2.249201 2.268511 0.000000 6 H 1.099108 2.103103 2.548417 3.433612 3.101232 7 C 1.530557 2.505996 3.711367 4.376052 2.811397 8 H 2.165518 3.456975 4.527281 5.291013 3.894675 9 H 2.176568 2.795660 4.085156 4.628297 2.804839 10 H 2.183099 2.735981 3.960992 4.489893 2.747864 11 C 1.550438 2.522112 2.940090 3.809335 3.496920 12 H 2.178705 3.465417 3.962432 4.863695 4.381550 13 H 2.200073 2.846196 2.730393 3.618236 3.965656 14 H 2.201474 2.737866 3.246133 3.938886 3.457124 6 7 8 9 10 6 H 0.000000 7 C 2.157819 0.000000 8 H 2.492231 1.095370 0.000000 9 H 3.075370 1.095400 1.777214 0.000000 10 H 2.513996 1.094198 1.777408 1.764837 0.000000 11 C 2.161415 2.565260 2.811482 2.824315 3.520787 12 H 2.571592 2.725576 2.527582 3.031696 3.754475 13 H 2.440898 3.508063 3.754647 3.861446 4.353522 14 H 3.078413 2.922778 3.309007 2.756588 3.903253 11 12 13 14 11 C 0.000000 12 H 1.095163 0.000000 13 H 1.093002 1.776405 0.000000 14 H 1.095728 1.768472 1.769690 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.648165 0.139548 -0.380921 2 6 0 -0.787988 -0.183623 0.000085 3 8 0 -1.636326 0.823632 -0.338371 4 1 0 -2.527068 0.520131 -0.078304 5 8 0 -1.186878 -1.224248 0.475930 6 1 0 0.619853 0.405348 -1.447030 7 6 0 1.540560 -1.089581 -0.192570 8 1 0 2.557284 -0.870684 -0.536362 9 1 0 1.586800 -1.380424 0.862501 10 1 0 1.161419 -1.949481 -0.753010 11 6 0 1.153141 1.373532 0.410371 12 1 0 2.223851 1.515075 0.228913 13 1 0 0.626593 2.283625 0.111821 14 1 0 1.013630 1.242075 1.489202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8577748 3.1376348 2.1605968 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.6509733416 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.50D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.003282 -0.005399 0.005143 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.709488738 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0093 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 0.000674898 -0.004321034 0.000591403 2 6 -0.000421276 0.009790482 0.000045953 3 8 0.000516623 -0.003011711 0.000521022 4 1 0.000084655 -0.000009823 -0.000490959 5 8 0.000549050 -0.003857807 -0.000052028 6 1 0.000593570 -0.000832205 -0.000448687 7 6 -0.000376227 -0.001388183 -0.000321467 8 1 -0.000175740 -0.000093813 -0.000011666 9 1 0.000064908 0.000244219 -0.000198788 10 1 0.000453417 -0.000145950 0.000009696 11 6 -0.001555062 0.002804570 -0.000035709 12 1 0.000796290 0.000266069 -0.000182271 13 1 0.000151937 0.000339749 0.000543592 14 1 -0.001357042 0.000215437 0.000029909 ------------------------------------------------------------------- Cartesian Forces: Max 0.009790482 RMS 0.001937647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004896 RMS 0.000945527 Search for a local minimum. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.42D-04 DEPred=-1.17D-03 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 8.4853D-01 1.7971D+00 Trust test= 8.05D-01 RLast= 5.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00419 0.00597 0.02252 0.03428 Eigenvalues --- 0.03867 0.04677 0.05360 0.05543 0.05548 Eigenvalues --- 0.05656 0.06041 0.15338 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.16136 0.17177 Eigenvalues --- 0.18173 0.24955 0.25034 0.29663 0.29732 Eigenvalues --- 0.31039 0.34022 0.34127 0.34134 0.34140 Eigenvalues --- 0.34391 0.34469 0.34500 0.52889 0.53402 Eigenvalues --- 0.99449 RFO step: Lambda=-1.90467296D-03 EMin= 1.07036763D-03 Quartic linear search produced a step of 0.03967. Iteration 1 RMS(Cart)= 0.08137580 RMS(Int)= 0.00601697 Iteration 2 RMS(Cart)= 0.00627283 RMS(Int)= 0.00053828 Iteration 3 RMS(Cart)= 0.00003080 RMS(Int)= 0.00053767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87347 0.00011 0.00018 0.00321 0.00338 2.87685 R2 2.07701 -0.00027 0.00008 0.00122 0.00130 2.07831 R3 2.89233 0.00018 0.00024 0.00603 0.00627 2.89860 R4 2.92990 -0.00400 -0.00072 -0.03260 -0.03332 2.89659 R5 2.56947 0.00020 0.00006 0.00126 0.00131 2.57078 R6 2.28996 -0.00039 0.00001 -0.00011 -0.00009 2.28986 R7 1.84495 -0.00050 0.00006 0.00005 0.00011 1.84506 R8 2.06995 0.00001 0.00006 0.00132 0.00138 2.07133 R9 2.07001 -0.00029 0.00004 -0.00013 -0.00009 2.06991 R10 2.06773 -0.00034 -0.00005 -0.00229 -0.00234 2.06540 R11 2.06956 0.00007 -0.00001 -0.00004 -0.00005 2.06950 R12 2.06547 0.00029 -0.00005 0.00010 0.00006 2.06553 R13 2.07063 0.00028 0.00001 0.00100 0.00101 2.07164 A1 1.84431 -0.00028 0.00005 0.00551 0.00547 1.84978 A2 1.92748 0.00092 -0.00016 0.00705 0.00686 1.93434 A3 1.92718 -0.00004 0.00015 -0.00380 -0.00363 1.92355 A4 1.90561 0.00061 -0.00012 0.00850 0.00830 1.91391 A5 1.88700 -0.00027 0.00008 -0.01034 -0.01023 1.87677 A6 1.96757 -0.00093 0.00000 -0.00635 -0.00633 1.96124 A7 1.94923 -0.00027 -0.00009 -0.00060 -0.00311 1.94612 A8 2.20409 0.00026 0.00001 0.00351 0.00111 2.20520 A9 2.12765 0.00025 0.00000 0.00526 0.00284 2.13049 A10 1.84693 0.00006 -0.00010 -0.00229 -0.00239 1.84454 A11 1.91993 0.00030 0.00007 0.00435 0.00440 1.92433 A12 1.93517 0.00023 0.00016 0.00584 0.00600 1.94117 A13 1.94555 -0.00056 -0.00018 -0.00877 -0.00894 1.93661 A14 1.89250 -0.00022 -0.00005 -0.00204 -0.00212 1.89038 A15 1.89432 0.00009 0.00001 0.00032 0.00034 1.89466 A16 1.87476 0.00015 -0.00001 0.00024 0.00025 1.87500 A17 1.91424 0.00069 -0.00045 -0.00548 -0.00599 1.90824 A18 1.94593 -0.00053 -0.00019 -0.00817 -0.00842 1.93751 A19 1.94501 -0.00145 -0.00048 -0.02004 -0.02063 1.92438 A20 1.89454 -0.00005 0.00046 0.01032 0.01076 1.90530 A21 1.87876 0.00039 0.00032 0.01050 0.01072 1.88948 A22 1.88335 0.00100 0.00041 0.01451 0.01482 1.89817 D1 -0.92780 -0.00137 0.00289 -0.04305 -0.04010 -0.96791 D2 2.14296 0.00233 -0.00113 0.08763 0.08646 2.22942 D3 -2.98646 -0.00242 0.00309 -0.05990 -0.05678 -3.04324 D4 0.08430 0.00129 -0.00094 0.07078 0.06978 0.15408 D5 1.10871 -0.00186 0.00309 -0.05407 -0.05094 1.05777 D6 -2.10372 0.00184 -0.00094 0.07661 0.07563 -2.02809 D7 3.07109 0.00017 -0.00045 0.00147 0.00104 3.07213 D8 -1.11888 0.00024 -0.00036 0.00549 0.00516 -1.11373 D9 0.96888 0.00021 -0.00039 0.00389 0.00352 0.97240 D10 1.05043 -0.00037 -0.00034 -0.01412 -0.01450 1.03593 D11 -3.13954 -0.00030 -0.00026 -0.01010 -0.01039 3.13326 D12 -1.05178 -0.00033 -0.00028 -0.01170 -0.01202 -1.06380 D13 -1.04714 0.00014 -0.00037 -0.00282 -0.00319 -1.05033 D14 1.04607 0.00022 -0.00029 0.00120 0.00093 1.04700 D15 3.13383 0.00018 -0.00031 -0.00040 -0.00070 3.13314 D16 3.01080 0.00075 0.00742 0.18440 0.19184 -3.08055 D17 -1.17347 0.00080 0.00757 0.18842 0.19596 -0.97751 D18 0.93215 0.00072 0.00763 0.18747 0.19510 1.12725 D19 -1.26256 0.00024 0.00760 0.18309 0.19071 -1.07185 D20 0.83636 0.00030 0.00775 0.18712 0.19483 1.03119 D21 2.94198 0.00021 0.00781 0.18617 0.19397 3.13595 D22 0.84567 0.00025 0.00751 0.18269 0.19024 1.03591 D23 2.94459 0.00030 0.00766 0.18672 0.19436 3.13895 D24 -1.23297 0.00021 0.00772 0.18577 0.19350 -1.03947 D25 3.11802 0.00175 -0.00178 0.06397 0.06220 -3.10296 D26 0.04369 -0.00177 0.00204 -0.06004 -0.05802 -0.01434 Item Value Threshold Converged? Maximum Force 0.004005 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.333652 0.001800 NO RMS Displacement 0.081580 0.001200 NO Predicted change in Energy=-1.295025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016289 -0.041196 -0.016992 2 6 0 0.034064 0.041765 1.503005 3 8 0 1.301679 0.166274 1.980846 4 1 0 1.217387 0.175434 2.953519 5 8 0 -0.924775 -0.048155 2.238439 6 1 0 0.542784 0.855401 -0.375415 7 6 0 -1.423299 -0.040486 -0.546472 8 1 0 -1.424514 -0.029050 -1.642512 9 1 0 -1.969569 -0.928646 -0.210984 10 1 0 -1.970948 0.835173 -0.188894 11 6 0 0.811238 -1.263432 -0.489960 12 1 0 0.841865 -1.274622 -1.584609 13 1 0 1.833067 -1.240217 -0.102604 14 1 0 0.326423 -2.186191 -0.150457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522363 0.000000 3 O 2.384665 1.360398 0.000000 4 H 3.211464 1.876729 0.976362 0.000000 5 O 2.443895 1.211744 2.251541 2.269404 0.000000 6 H 1.099795 2.109327 2.569588 3.463993 3.130875 7 C 1.533872 2.516153 3.722310 4.389736 2.829190 8 H 2.172182 3.467959 4.538612 5.305182 3.913040 9 H 2.183767 2.809627 4.087057 4.624907 2.804734 10 H 2.178689 2.740819 3.983125 4.524986 2.786878 11 C 1.532809 2.505882 2.896458 3.754043 3.454678 12 H 2.158781 3.452358 3.872993 4.778942 4.386449 13 H 2.178454 2.730910 2.569310 3.423889 3.808831 14 H 2.171406 2.789839 3.320794 4.000720 3.441442 6 7 8 9 10 6 H 0.000000 7 C 2.167339 0.000000 8 H 2.501610 1.096100 0.000000 9 H 3.085739 1.095350 1.776410 0.000000 10 H 2.520724 1.092960 1.777211 1.763959 0.000000 11 C 2.138841 2.547929 2.801903 2.814747 3.497905 12 H 2.467509 2.780609 2.586750 3.148128 3.783011 13 H 2.476060 3.498613 3.801325 3.816919 4.334192 14 H 3.057565 2.796856 3.153611 2.618523 3.795792 11 12 13 14 11 C 0.000000 12 H 1.095134 0.000000 13 H 1.093032 1.783256 0.000000 14 H 1.096263 1.775790 1.779645 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.649075 0.158085 -0.386297 2 6 0 -0.785262 -0.219390 -0.043108 3 8 0 -1.649584 0.790471 -0.332609 4 1 0 -2.528887 0.474766 -0.048991 5 8 0 -1.151534 -1.250068 0.478305 6 1 0 0.640330 0.448327 -1.447067 7 6 0 1.590276 -1.036374 -0.185869 8 1 0 2.606824 -0.775791 -0.502353 9 1 0 1.624835 -1.341868 0.865450 10 1 0 1.255655 -1.899576 -0.766793 11 6 0 1.082315 1.384666 0.424446 12 1 0 2.092109 1.681231 0.121653 13 1 0 0.398839 2.222300 0.263364 14 1 0 1.100809 1.145463 1.494135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8983055 3.1468656 2.1763760 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.1397350780 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.56D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999853 -0.005112 0.001001 -0.016345 Ang= -1.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.709896572 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0092 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 -0.003420716 0.005407351 0.001731705 2 6 0.000151149 -0.006637209 -0.000760784 3 8 -0.001010035 0.002178224 0.001309734 4 1 0.000321913 0.000111499 -0.000489728 5 8 0.000414523 0.002379722 -0.000322871 6 1 -0.000740228 0.000062937 -0.000217594 7 6 0.001231885 0.000745764 0.000244323 8 1 0.000229005 0.000039603 0.000498524 9 1 0.000882271 0.000132005 0.000351724 10 1 -0.000761236 0.000517068 -0.000247780 11 6 0.000440128 -0.001830061 -0.000474722 12 1 0.000946622 -0.001284452 0.000068725 13 1 0.000356996 -0.001019692 -0.001132846 14 1 0.000957724 -0.000802760 -0.000558411 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637209 RMS 0.001675274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005984925 RMS 0.001120933 Search for a local minimum. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.08D-04 DEPred=-1.30D-03 R= 3.15D-01 Trust test= 3.15D-01 RLast= 6.10D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00420 0.00596 0.02253 0.03693 Eigenvalues --- 0.04130 0.04999 0.05496 0.05572 0.05617 Eigenvalues --- 0.05656 0.06030 0.15584 0.15923 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16184 0.17389 Eigenvalues --- 0.18116 0.24975 0.25076 0.29651 0.30805 Eigenvalues --- 0.32195 0.34014 0.34131 0.34134 0.34138 Eigenvalues --- 0.34398 0.34464 0.34608 0.52866 0.53400 Eigenvalues --- 0.99439 RFO step: Lambda=-1.42254605D-04 EMin= 2.04615556D-03 Quartic linear search produced a step of -0.36094. Iteration 1 RMS(Cart)= 0.01885564 RMS(Int)= 0.00021762 Iteration 2 RMS(Cart)= 0.00031908 RMS(Int)= 0.00008774 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87685 -0.00037 -0.00122 -0.00038 -0.00160 2.87525 R2 2.07831 -0.00023 -0.00047 -0.00063 -0.00110 2.07722 R3 2.89860 -0.00178 -0.00226 -0.00307 -0.00533 2.89326 R4 2.89659 0.00598 0.01202 0.00543 0.01746 2.91404 R5 2.57078 -0.00014 -0.00047 0.00006 -0.00041 2.57037 R6 2.28986 -0.00070 0.00003 -0.00060 -0.00057 2.28930 R7 1.84506 -0.00051 -0.00004 -0.00097 -0.00100 1.84405 R8 2.07133 -0.00050 -0.00050 -0.00081 -0.00131 2.07002 R9 2.06991 -0.00044 0.00003 -0.00113 -0.00110 2.06881 R10 2.06540 0.00071 0.00084 0.00076 0.00161 2.06700 R11 2.06950 -0.00003 0.00002 0.00002 0.00004 2.06955 R12 2.06553 -0.00009 -0.00002 0.00016 0.00014 2.06567 R13 2.07164 0.00008 -0.00037 0.00053 0.00017 2.07180 A1 1.84978 0.00032 -0.00198 0.00342 0.00146 1.85124 A2 1.93434 -0.00064 -0.00247 0.00006 -0.00240 1.93194 A3 1.92355 0.00039 0.00131 0.00133 0.00264 1.92618 A4 1.91391 -0.00038 -0.00300 -0.00089 -0.00385 1.91006 A5 1.87677 0.00015 0.00369 -0.00128 0.00240 1.87917 A6 1.96124 0.00019 0.00228 -0.00237 -0.00009 1.96115 A7 1.94612 0.00130 0.00112 0.00256 0.00407 1.95019 A8 2.20520 -0.00030 -0.00040 -0.00035 -0.00036 2.20484 A9 2.13049 -0.00087 -0.00103 -0.00171 -0.00234 2.12815 A10 1.84454 0.00053 0.00086 0.00205 0.00292 1.84746 A11 1.92433 -0.00030 -0.00159 -0.00028 -0.00188 1.92245 A12 1.94117 -0.00134 -0.00216 -0.00466 -0.00682 1.93435 A13 1.93661 0.00114 0.00323 0.00306 0.00629 1.94290 A14 1.89038 0.00063 0.00076 0.00076 0.00151 1.89189 A15 1.89466 -0.00029 -0.00012 -0.00019 -0.00031 1.89435 A16 1.87500 0.00017 -0.00009 0.00139 0.00131 1.87631 A17 1.90824 0.00164 0.00216 0.00738 0.00953 1.91777 A18 1.93751 0.00145 0.00304 0.00363 0.00666 1.94418 A19 1.92438 0.00139 0.00745 0.00088 0.00833 1.93271 A20 1.90530 -0.00176 -0.00389 -0.00711 -0.01101 1.89429 A21 1.88948 -0.00147 -0.00387 -0.00371 -0.00760 1.88189 A22 1.89817 -0.00136 -0.00535 -0.00141 -0.00675 1.89142 D1 -0.96791 0.00109 0.01448 0.02301 0.03748 -0.93042 D2 2.22942 -0.00146 -0.03121 0.01303 -0.01818 2.21123 D3 -3.04324 0.00171 0.02050 0.02201 0.04252 -3.00073 D4 0.15408 -0.00085 -0.02519 0.01203 -0.01315 0.14093 D5 1.05777 0.00163 0.01838 0.02406 0.04244 1.10022 D6 -2.02809 -0.00092 -0.02730 0.01408 -0.01322 -2.04131 D7 3.07213 0.00008 -0.00037 0.01379 0.01340 3.08553 D8 -1.11373 -0.00020 -0.00186 0.01151 0.00964 -1.10408 D9 0.97240 -0.00010 -0.00127 0.01221 0.01093 0.98334 D10 1.03593 0.00031 0.00523 0.01010 0.01535 1.05127 D11 3.13326 0.00003 0.00375 0.00782 0.01159 -3.13834 D12 -1.06380 0.00012 0.00434 0.00853 0.01288 -1.05092 D13 -1.05033 0.00026 0.00115 0.01384 0.01498 -1.03534 D14 1.04700 -0.00002 -0.00034 0.01156 0.01122 1.05823 D15 3.13314 0.00007 0.00025 0.01227 0.01251 -3.13754 D16 -3.08055 -0.00036 -0.06924 0.05599 -0.01325 -3.09380 D17 -0.97751 -0.00057 -0.07073 0.05426 -0.01646 -0.99397 D18 1.12725 -0.00041 -0.07042 0.05547 -0.01496 1.11229 D19 -1.07185 0.00030 -0.06884 0.06004 -0.00879 -1.08064 D20 1.03119 0.00009 -0.07032 0.05831 -0.01200 1.01919 D21 3.13595 0.00025 -0.07001 0.05951 -0.01050 3.12545 D22 1.03591 0.00004 -0.06866 0.05663 -0.01203 1.02388 D23 3.13895 -0.00017 -0.07015 0.05490 -0.01525 3.12371 D24 -1.03947 -0.00001 -0.06984 0.05611 -0.01374 -1.05322 D25 -3.10296 -0.00130 -0.02245 -0.00701 -0.02946 -3.13242 D26 -0.01434 0.00114 0.02094 0.00251 0.02345 0.00911 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.069004 0.001800 NO RMS Displacement 0.018896 0.001200 NO Predicted change in Energy=-2.774878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017248 -0.045781 -0.012242 2 6 0 0.032025 0.021605 1.507709 3 8 0 1.291878 0.188997 1.992314 4 1 0 1.202912 0.211949 2.963810 5 8 0 -0.930420 -0.058745 2.239035 6 1 0 0.543454 0.853770 -0.361797 7 6 0 -1.419769 -0.033013 -0.540380 8 1 0 -1.419124 -0.024161 -1.635754 9 1 0 -1.966651 -0.919107 -0.202333 10 1 0 -1.965972 0.845837 -0.185829 11 6 0 0.811761 -1.273027 -0.502672 12 1 0 0.837253 -1.286978 -1.597442 13 1 0 1.839739 -1.256914 -0.131342 14 1 0 0.337357 -2.202378 -0.166168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521516 0.000000 3 O 2.387059 1.360181 0.000000 4 H 3.213893 1.878146 0.975831 0.000000 5 O 2.442640 1.211443 2.249635 2.269290 0.000000 6 H 1.099215 2.109293 2.558106 3.450577 3.125591 7 C 1.531050 2.511048 3.717104 4.383812 2.822282 8 H 2.167815 3.462555 4.534076 5.299698 3.905639 9 H 2.175934 2.793544 4.081958 4.620592 2.788239 10 H 2.181348 2.745801 3.973580 4.512633 2.787580 11 C 1.542046 2.515093 2.931379 3.791391 3.467944 12 H 2.173899 3.464498 3.907881 4.815133 4.399066 13 H 2.191461 2.754801 2.626923 3.484691 3.837717 14 H 2.185651 2.800212 3.359885 4.046593 3.462286 6 7 8 9 10 6 H 0.000000 7 C 2.161602 0.000000 8 H 2.499088 1.095410 0.000000 9 H 3.077199 1.094769 1.776348 0.000000 10 H 2.515601 1.093810 1.777139 1.765021 0.000000 11 C 2.148279 2.553192 2.796496 2.816920 3.507959 12 H 2.489164 2.789975 2.586003 3.153338 3.794684 13 H 2.487660 3.505659 3.795144 3.822010 4.348329 14 H 3.069330 2.816678 3.160623 2.637526 3.820645 11 12 13 14 11 C 0.000000 12 H 1.095156 0.000000 13 H 1.093107 1.776326 0.000000 14 H 1.096351 1.770989 1.775462 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.647930 0.149988 -0.384860 2 6 0 -0.787577 -0.200499 -0.022244 3 8 0 -1.647932 0.802289 -0.345196 4 1 0 -2.532093 0.493565 -0.070983 5 8 0 -1.167208 -1.230057 0.491064 6 1 0 0.632283 0.437228 -1.445766 7 6 0 1.564344 -1.062297 -0.198685 8 1 0 2.583678 -0.817014 -0.516045 9 1 0 1.594085 -1.370196 0.851473 10 1 0 1.214799 -1.918486 -0.782791 11 6 0 1.122249 1.373899 0.424443 12 1 0 2.138343 1.649045 0.122424 13 1 0 0.467523 2.234777 0.265994 14 1 0 1.140827 1.146672 1.496828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8863918 3.1275516 2.1718534 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.8640425345 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999966 0.001450 -0.001905 0.007875 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.710168771 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0092 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 -0.000320942 0.000374699 0.000392851 2 6 0.000244628 0.000528396 -0.000026977 3 8 -0.000082629 -0.000075565 -0.000139175 4 1 -0.000038994 -0.000037011 -0.000149481 5 8 -0.000094863 -0.000368733 -0.000171085 6 1 0.000146821 -0.000180778 0.000162392 7 6 0.000185250 -0.000184351 -0.000001777 8 1 -0.000001711 0.000018274 0.000030239 9 1 0.000025961 0.000044316 0.000088184 10 1 -0.000094732 0.000088897 -0.000104176 11 6 -0.000324431 -0.000088575 0.000043053 12 1 0.000107316 -0.000064681 -0.000043550 13 1 0.000210358 -0.000007154 -0.000110766 14 1 0.000037969 -0.000047733 0.000030269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528396 RMS 0.000179347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483600 RMS 0.000123597 Search for a local minimum. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.72D-04 DEPred=-2.77D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4270D+00 3.1530D-01 Trust test= 9.81D-01 RLast= 1.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00410 0.00574 0.02254 0.03750 Eigenvalues --- 0.04231 0.05124 0.05407 0.05559 0.05574 Eigenvalues --- 0.05643 0.06064 0.15255 0.15880 0.16000 Eigenvalues --- 0.16000 0.16009 0.16017 0.16113 0.17354 Eigenvalues --- 0.18116 0.24957 0.25233 0.29612 0.30167 Eigenvalues --- 0.32209 0.34002 0.34127 0.34134 0.34175 Eigenvalues --- 0.34404 0.34467 0.34546 0.52828 0.53419 Eigenvalues --- 0.99438 RFO step: Lambda=-2.00128332D-05 EMin= 2.10071818D-03 Quartic linear search produced a step of -0.00584. Iteration 1 RMS(Cart)= 0.00814901 RMS(Int)= 0.00004439 Iteration 2 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87525 -0.00048 0.00001 -0.00178 -0.00177 2.87348 R2 2.07722 -0.00013 0.00001 -0.00044 -0.00043 2.07678 R3 2.89326 -0.00011 0.00003 -0.00071 -0.00068 2.89258 R4 2.91404 0.00021 -0.00010 0.00139 0.00129 2.91533 R5 2.57037 -0.00023 0.00000 -0.00049 -0.00049 2.56988 R6 2.28930 -0.00000 0.00000 -0.00004 -0.00004 2.28925 R7 1.84405 -0.00015 0.00001 -0.00041 -0.00040 1.84365 R8 2.07002 -0.00003 0.00001 -0.00019 -0.00018 2.06985 R9 2.06881 -0.00002 0.00001 -0.00017 -0.00016 2.06865 R10 2.06700 0.00008 -0.00001 0.00030 0.00029 2.06729 R11 2.06955 0.00005 -0.00000 0.00015 0.00015 2.06969 R12 2.06567 0.00016 -0.00000 0.00052 0.00052 2.06619 R13 2.07180 0.00003 -0.00000 0.00010 0.00010 2.07191 A1 1.85124 -0.00002 -0.00001 0.00090 0.00089 1.85213 A2 1.93194 0.00009 0.00001 0.00064 0.00065 1.93259 A3 1.92618 -0.00004 -0.00002 -0.00147 -0.00148 1.92470 A4 1.91006 0.00010 0.00002 0.00195 0.00197 1.91202 A5 1.87917 -0.00000 -0.00001 -0.00072 -0.00073 1.87844 A6 1.96115 -0.00011 0.00000 -0.00117 -0.00117 1.95998 A7 1.95019 -0.00014 -0.00002 -0.00039 -0.00042 1.94977 A8 2.20484 -0.00020 0.00000 -0.00089 -0.00090 2.20394 A9 2.12815 0.00033 0.00001 0.00129 0.00130 2.12945 A10 1.84746 -0.00010 -0.00002 -0.00049 -0.00051 1.84695 A11 1.92245 -0.00001 0.00001 -0.00013 -0.00012 1.92233 A12 1.93435 -0.00009 0.00004 -0.00079 -0.00075 1.93359 A13 1.94290 0.00015 -0.00004 0.00116 0.00112 1.94402 A14 1.89189 0.00006 -0.00001 0.00049 0.00048 1.89238 A15 1.89435 -0.00009 0.00000 -0.00074 -0.00074 1.89360 A16 1.87631 -0.00002 -0.00001 0.00001 0.00000 1.87632 A17 1.91777 0.00012 -0.00006 0.00130 0.00125 1.91902 A18 1.94418 0.00009 -0.00004 0.00080 0.00076 1.94493 A19 1.93271 0.00003 -0.00005 0.00088 0.00083 1.93354 A20 1.89429 -0.00016 0.00006 -0.00222 -0.00216 1.89213 A21 1.88189 -0.00005 0.00004 -0.00042 -0.00038 1.88151 A22 1.89142 -0.00004 0.00004 -0.00046 -0.00042 1.89101 D1 -0.93042 0.00002 -0.00022 0.01160 0.01138 -0.91904 D2 2.21123 0.00025 0.00011 0.01766 0.01777 2.22900 D3 -3.00073 -0.00013 -0.00025 0.00840 0.00815 -2.99257 D4 0.14093 0.00010 0.00008 0.01446 0.01454 0.15547 D5 1.10022 -0.00002 -0.00025 0.01051 0.01026 1.11048 D6 -2.04131 0.00021 0.00008 0.01657 0.01665 -2.02466 D7 3.08553 0.00008 -0.00008 0.01066 0.01058 3.09611 D8 -1.10408 0.00009 -0.00006 0.01067 0.01062 -1.09347 D9 0.98334 0.00010 -0.00006 0.01092 0.01086 0.99420 D10 1.05127 -0.00000 -0.00009 0.00802 0.00793 1.05921 D11 -3.13834 0.00000 -0.00007 0.00804 0.00797 -3.13037 D12 -1.05092 0.00002 -0.00008 0.00829 0.00822 -1.04271 D13 -1.03534 0.00001 -0.00009 0.00837 0.00828 -1.02707 D14 1.05823 0.00001 -0.00007 0.00838 0.00832 1.06654 D15 -3.13754 0.00003 -0.00007 0.00863 0.00856 -3.12898 D16 -3.09380 0.00002 0.00008 -0.01366 -0.01358 -3.10738 D17 -0.99397 -0.00004 0.00010 -0.01507 -0.01497 -1.00894 D18 1.11229 -0.00001 0.00009 -0.01451 -0.01442 1.09787 D19 -1.08064 -0.00003 0.00005 -0.01377 -0.01372 -1.09436 D20 1.01919 -0.00010 0.00007 -0.01518 -0.01511 1.00408 D21 3.12545 -0.00006 0.00006 -0.01462 -0.01456 3.11089 D22 1.02388 0.00002 0.00007 -0.01255 -0.01248 1.01140 D23 3.12371 -0.00005 0.00009 -0.01396 -0.01387 3.10984 D24 -1.05322 -0.00002 0.00008 -0.01340 -0.01332 -1.06654 D25 -3.13242 0.00013 0.00017 0.00367 0.00384 -3.12858 D26 0.00911 -0.00008 -0.00014 -0.00209 -0.00223 0.00688 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.035069 0.001800 NO RMS Displacement 0.008149 0.001200 NO Predicted change in Energy=-1.006401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017477 -0.043969 -0.011199 2 6 0 0.031235 0.019312 1.508001 3 8 0 1.289481 0.195752 1.992842 4 1 0 1.200431 0.211701 2.964257 5 8 0 -0.930567 -0.077303 2.238167 6 1 0 0.546492 0.854408 -0.358807 7 6 0 -1.418510 -0.030016 -0.541063 8 1 0 -1.416376 -0.029132 -1.636376 9 1 0 -1.968204 -0.911883 -0.196853 10 1 0 -1.963042 0.853188 -0.194371 11 6 0 0.810732 -1.272599 -0.502345 12 1 0 0.826881 -1.293748 -1.597257 13 1 0 1.842854 -1.251981 -0.142095 14 1 0 0.342808 -2.201679 -0.155991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520580 0.000000 3 O 2.385716 1.359921 0.000000 4 H 3.212178 1.877422 0.975618 0.000000 5 O 2.441219 1.211421 2.250191 2.269776 0.000000 6 H 1.098985 2.108992 2.552667 3.447239 3.129547 7 C 1.530689 2.510550 3.715489 4.382299 2.822135 8 H 2.167338 3.461940 4.532489 5.298254 3.905178 9 H 2.175010 2.787724 4.078496 4.614683 2.775344 10 H 2.181948 2.751465 3.974296 4.516193 2.801617 11 C 1.542728 2.513592 2.934487 3.791087 3.459952 12 H 2.175468 3.464074 3.914258 4.818021 4.390768 13 H 2.192813 2.760610 2.638202 3.493493 3.838930 14 H 2.186897 2.792625 3.355794 4.036815 3.444772 6 7 8 9 10 6 H 0.000000 7 C 2.162557 0.000000 8 H 2.503134 1.095315 0.000000 9 H 3.077289 1.094685 1.776510 0.000000 10 H 2.514915 1.093965 1.776713 1.765080 0.000000 11 C 2.148158 2.552456 2.791459 2.818852 3.508224 12 H 2.495386 2.784662 2.575458 3.149516 3.789603 13 H 2.482820 3.505548 3.788247 3.826595 4.349633 14 H 3.069575 2.822524 3.163262 2.646888 3.827614 11 12 13 14 11 C 0.000000 12 H 1.095235 0.000000 13 H 1.093380 1.775230 0.000000 14 H 1.096406 1.770851 1.775460 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.646600 0.151597 -0.386110 2 6 0 -0.787194 -0.201633 -0.023303 3 8 0 -1.649961 0.796807 -0.352144 4 1 0 -2.532631 0.488000 -0.074001 5 8 0 -1.162071 -1.227672 0.500387 6 1 0 0.629934 0.445058 -1.445059 7 6 0 1.565417 -1.059104 -0.204484 8 1 0 2.586073 -0.807519 -0.512186 9 1 0 1.588038 -1.375954 0.843099 10 1 0 1.223971 -1.911701 -0.798832 11 6 0 1.119207 1.372720 0.429678 12 1 0 2.139813 1.643908 0.139231 13 1 0 0.471753 2.238239 0.264875 14 1 0 1.125120 1.145405 1.502245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8876199 3.1241211 2.1768183 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.9049666889 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000214 0.000130 -0.000851 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.710181830 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0092 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 0.000024622 0.000227007 -0.000127508 2 6 0.000165154 -0.000132785 -0.000128066 3 8 -0.000127441 0.000131213 -0.000061569 4 1 0.000041173 -0.000028790 0.000097751 5 8 -0.000017334 -0.000096337 0.000075857 6 1 0.000058268 -0.000078245 -0.000003880 7 6 0.000011332 -0.000108587 -0.000002601 8 1 -0.000013651 0.000025688 -0.000026958 9 1 -0.000013281 0.000028796 0.000044666 10 1 -0.000026511 0.000039953 -0.000032284 11 6 -0.000044395 -0.000162621 0.000109709 12 1 -0.000042055 0.000093326 -0.000014376 13 1 0.000011111 0.000035257 0.000057284 14 1 -0.000026993 0.000026125 0.000011974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227007 RMS 0.000081807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156846 RMS 0.000055190 Search for a local minimum. Step number 6 out of a maximum of 71 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 3 4 5 6 DE= -1.31D-05 DEPred=-1.01D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 1.4270D+00 1.8181D-01 Trust test= 1.30D+00 RLast= 6.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00209 0.00260 0.00490 0.02251 0.03627 Eigenvalues --- 0.04286 0.05158 0.05399 0.05556 0.05590 Eigenvalues --- 0.05670 0.06029 0.15504 0.15861 0.15997 Eigenvalues --- 0.16000 0.16011 0.16043 0.16304 0.17765 Eigenvalues --- 0.18709 0.25040 0.26068 0.29678 0.31412 Eigenvalues --- 0.32815 0.33975 0.34134 0.34142 0.34149 Eigenvalues --- 0.34430 0.34470 0.34611 0.53196 0.53376 Eigenvalues --- 0.99519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.76732688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95020 -0.95020 Iteration 1 RMS(Cart)= 0.01328379 RMS(Int)= 0.00015705 Iteration 2 RMS(Cart)= 0.00017254 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87348 -0.00002 -0.00168 0.00024 -0.00144 2.87204 R2 2.07678 -0.00003 -0.00041 -0.00011 -0.00052 2.07626 R3 2.89258 0.00005 -0.00065 0.00015 -0.00050 2.89209 R4 2.91533 -0.00010 0.00122 -0.00052 0.00071 2.91604 R5 2.56988 -0.00005 -0.00047 -0.00004 -0.00050 2.56937 R6 2.28925 0.00007 -0.00004 0.00006 0.00002 2.28927 R7 1.84365 0.00009 -0.00038 0.00027 -0.00011 1.84354 R8 2.06985 0.00003 -0.00017 0.00010 -0.00007 2.06978 R9 2.06865 -0.00000 -0.00015 -0.00007 -0.00023 2.06843 R10 2.06729 0.00004 0.00028 0.00016 0.00043 2.06773 R11 2.06969 0.00001 0.00014 0.00002 0.00016 2.06986 R12 2.06619 0.00003 0.00049 0.00004 0.00053 2.06672 R13 2.07191 -0.00001 0.00010 0.00001 0.00011 2.07202 A1 1.85213 0.00004 0.00084 0.00123 0.00207 1.85420 A2 1.93259 0.00008 0.00062 0.00004 0.00065 1.93325 A3 1.92470 -0.00016 -0.00141 -0.00164 -0.00305 1.92165 A4 1.91202 -0.00001 0.00187 0.00054 0.00241 1.91443 A5 1.87844 0.00003 -0.00069 0.00042 -0.00027 1.87817 A6 1.95998 0.00002 -0.00112 -0.00047 -0.00159 1.95839 A7 1.94977 0.00003 -0.00040 0.00042 0.00002 1.94979 A8 2.20394 0.00003 -0.00085 0.00031 -0.00055 2.20340 A9 2.12945 -0.00006 0.00123 -0.00072 0.00050 2.12995 A10 1.84695 0.00008 -0.00048 0.00101 0.00052 1.84747 A11 1.92233 0.00002 -0.00012 0.00020 0.00009 1.92242 A12 1.93359 -0.00000 -0.00072 -0.00017 -0.00088 1.93271 A13 1.94402 0.00002 0.00107 0.00010 0.00117 1.94519 A14 1.89238 0.00002 0.00046 0.00043 0.00088 1.89326 A15 1.89360 -0.00004 -0.00071 -0.00047 -0.00117 1.89243 A16 1.87632 -0.00002 0.00000 -0.00010 -0.00009 1.87622 A17 1.91902 -0.00013 0.00118 -0.00091 0.00027 1.91929 A18 1.94493 -0.00005 0.00072 -0.00032 0.00040 1.94533 A19 1.93354 -0.00002 0.00079 -0.00042 0.00037 1.93392 A20 1.89213 0.00009 -0.00205 0.00059 -0.00146 1.89067 A21 1.88151 0.00007 -0.00036 0.00054 0.00018 1.88169 A22 1.89101 0.00004 -0.00040 0.00059 0.00019 1.89119 D1 -0.91904 0.00011 0.01081 0.02005 0.03086 -0.88818 D2 2.22900 0.00010 0.01688 0.01783 0.03471 2.26372 D3 -2.99257 0.00005 0.00775 0.01865 0.02640 -2.96618 D4 0.15547 0.00004 0.01382 0.01643 0.03025 0.18572 D5 1.11048 0.00008 0.00975 0.02040 0.03015 1.14063 D6 -2.02466 0.00007 0.01582 0.01818 0.03400 -1.99066 D7 3.09611 0.00007 0.01005 0.00573 0.01578 3.11189 D8 -1.09347 0.00010 0.01009 0.00628 0.01637 -1.07710 D9 0.99420 0.00009 0.01032 0.00611 0.01644 1.01063 D10 1.05921 -0.00002 0.00754 0.00387 0.01141 1.07062 D11 -3.13037 0.00001 0.00757 0.00443 0.01200 -3.11837 D12 -1.04271 0.00000 0.00781 0.00426 0.01206 -1.03064 D13 -1.02707 -0.00006 0.00787 0.00328 0.01114 -1.01592 D14 1.06654 -0.00003 0.00790 0.00383 0.01173 1.07828 D15 -3.12898 -0.00004 0.00813 0.00367 0.01180 -3.11718 D16 -3.10738 0.00002 -0.01291 0.01369 0.00078 -3.10660 D17 -1.00894 0.00001 -0.01423 0.01361 -0.00061 -1.00956 D18 1.09787 0.00002 -0.01371 0.01385 0.00015 1.09802 D19 -1.09436 0.00000 -0.01304 0.01452 0.00149 -1.09288 D20 1.00408 -0.00001 -0.01436 0.01445 0.00009 1.00417 D21 3.11089 0.00000 -0.01384 0.01469 0.00085 3.11174 D22 1.01140 0.00002 -0.01186 0.01519 0.00333 1.01473 D23 3.10984 0.00001 -0.01318 0.01512 0.00193 3.11177 D24 -1.06654 0.00002 -0.01266 0.01536 0.00270 -1.06384 D25 -3.12858 0.00003 0.00365 0.00079 0.00445 -3.12413 D26 0.00688 0.00004 -0.00212 0.00290 0.00078 0.00766 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.073634 0.001800 NO RMS Displacement 0.013286 0.001200 NO Predicted change in Energy=-8.903016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018464 -0.043188 -0.010392 2 6 0 0.032426 0.012828 1.508328 3 8 0 1.285985 0.219558 1.992591 4 1 0 1.198881 0.224293 2.964242 5 8 0 -0.925439 -0.116268 2.238665 6 1 0 0.551297 0.853440 -0.355807 7 6 0 -1.416993 -0.026332 -0.540849 8 1 0 -1.414578 -0.036477 -1.636077 9 1 0 -1.971187 -0.901425 -0.187078 10 1 0 -1.957512 0.863548 -0.204375 11 6 0 0.807872 -1.274180 -0.502997 12 1 0 0.826638 -1.292829 -1.597999 13 1 0 1.839972 -1.258493 -0.141581 14 1 0 0.335865 -2.202421 -0.159762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519818 0.000000 3 O 2.384867 1.359654 0.000000 4 H 3.211445 1.877503 0.975558 0.000000 5 O 2.440195 1.211430 2.250273 2.270502 0.000000 6 H 1.098710 2.109705 2.540974 3.440627 3.138848 7 C 1.530426 2.510274 3.712798 4.380784 2.824077 8 H 2.167142 3.461725 4.530544 5.297273 3.906309 9 H 2.174051 2.779339 4.076362 4.609488 2.755773 10 H 2.182723 2.759878 3.970095 4.517919 2.827305 11 C 1.543102 2.510605 2.947508 3.797374 3.444102 12 H 2.176061 3.461904 3.923092 4.822267 4.378819 13 H 2.193642 2.757839 2.654472 3.500826 3.823315 14 H 2.187542 2.789610 3.376586 4.048843 3.419849 6 7 8 9 10 6 H 0.000000 7 C 2.163886 0.000000 8 H 2.509125 1.095278 0.000000 9 H 3.077490 1.094565 1.776949 0.000000 10 H 2.513395 1.094195 1.776118 1.765110 0.000000 11 C 2.148083 2.551192 2.784791 2.821687 3.508048 12 H 2.495060 2.784862 2.569615 3.157803 3.787300 13 H 2.483312 3.505061 3.784037 3.828119 4.350619 14 H 3.069711 2.820123 3.151963 2.648739 3.829063 11 12 13 14 11 C 0.000000 12 H 1.095321 0.000000 13 H 1.093663 1.774593 0.000000 14 H 1.096464 1.771085 1.775858 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.644874 0.155849 -0.387612 2 6 0 -0.786406 -0.201257 -0.021881 3 8 0 -1.655476 0.784862 -0.369654 4 1 0 -2.536087 0.476765 -0.084497 5 8 0 -1.153940 -1.219373 0.522104 6 1 0 0.625123 0.462063 -1.442603 7 6 0 1.566119 -1.054585 -0.219204 8 1 0 2.588405 -0.794523 -0.514045 9 1 0 1.580109 -1.388940 0.822950 10 1 0 1.233762 -1.898611 -0.831104 11 6 0 1.117446 1.368324 0.441693 12 1 0 2.136348 1.646006 0.151072 13 1 0 0.468050 2.234988 0.289130 14 1 0 1.127419 1.128351 1.511527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8930985 3.1095338 2.1862470 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.9288949225 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000590 -0.000426 -0.001186 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.710195151 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0092 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 0.000267743 0.000066112 -0.000416378 2 6 -0.000041139 -0.000199937 0.000036693 3 8 0.000034376 0.000161993 -0.000084168 4 1 0.000016535 -0.000036354 0.000157203 5 8 -0.000039413 -0.000035676 0.000192975 6 1 -0.000020965 -0.000024413 -0.000061624 7 6 -0.000157458 0.000013920 -0.000008579 8 1 -0.000015907 0.000017481 -0.000053675 9 1 -0.000028241 0.000007254 -0.000017791 10 1 0.000055263 -0.000005493 0.000040807 11 6 0.000203749 -0.000242949 0.000041870 12 1 -0.000128908 0.000115394 0.000030249 13 1 -0.000120133 0.000062589 0.000120331 14 1 -0.000025501 0.000100079 0.000022086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416378 RMS 0.000120485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298417 RMS 0.000090916 Search for a local minimum. Step number 7 out of a maximum of 71 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 3 4 5 6 7 DE= -1.33D-05 DEPred=-8.90D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 1.4270D+00 2.6021D-01 Trust test= 1.50D+00 RLast= 8.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00097 0.00245 0.00495 0.02247 0.03644 Eigenvalues --- 0.04359 0.05206 0.05433 0.05553 0.05603 Eigenvalues --- 0.05693 0.06217 0.15654 0.15945 0.16010 Eigenvalues --- 0.16022 0.16027 0.16075 0.16342 0.17706 Eigenvalues --- 0.19778 0.25256 0.26222 0.29725 0.32270 Eigenvalues --- 0.33716 0.34004 0.34135 0.34143 0.34385 Eigenvalues --- 0.34474 0.34513 0.37298 0.53245 0.54318 Eigenvalues --- 0.99817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.67981725D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41611 -1.43838 0.02227 Iteration 1 RMS(Cart)= 0.01941067 RMS(Int)= 0.00036065 Iteration 2 RMS(Cart)= 0.00039290 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87204 0.00030 -0.00200 0.00151 -0.00049 2.87155 R2 2.07626 -0.00001 -0.00073 -0.00001 -0.00074 2.07552 R3 2.89209 0.00015 -0.00069 0.00059 -0.00009 2.89199 R4 2.91604 -0.00013 0.00097 -0.00014 0.00083 2.91687 R5 2.56937 0.00009 -0.00070 0.00037 -0.00033 2.56904 R6 2.28927 0.00015 0.00002 0.00017 0.00020 2.28947 R7 1.84354 0.00016 -0.00015 0.00021 0.00006 1.84360 R8 2.06978 0.00005 -0.00010 0.00015 0.00005 2.06983 R9 2.06843 0.00000 -0.00032 -0.00001 -0.00033 2.06810 R10 2.06773 -0.00002 0.00061 -0.00017 0.00044 2.06817 R11 2.06986 -0.00003 0.00023 -0.00021 0.00002 2.06988 R12 2.06672 -0.00007 0.00074 -0.00041 0.00034 2.06706 R13 2.07202 -0.00007 0.00015 -0.00029 -0.00014 2.07188 A1 1.85420 0.00007 0.00291 0.00028 0.00318 1.85738 A2 1.93325 0.00002 0.00091 -0.00045 0.00044 1.93368 A3 1.92165 -0.00019 -0.00429 -0.00046 -0.00475 1.91690 A4 1.91443 -0.00009 0.00337 -0.00123 0.00213 1.91656 A5 1.87817 0.00003 -0.00036 0.00065 0.00029 1.87847 A6 1.95839 0.00014 -0.00222 0.00120 -0.00103 1.95737 A7 1.94979 -0.00004 0.00003 -0.00056 -0.00054 1.94925 A8 2.20340 0.00017 -0.00075 0.00084 0.00008 2.20347 A9 2.12995 -0.00012 0.00068 -0.00028 0.00039 2.13035 A10 1.84747 0.00004 0.00075 -0.00037 0.00038 1.84785 A11 1.92242 0.00003 0.00013 0.00028 0.00041 1.92283 A12 1.93271 0.00006 -0.00124 0.00056 -0.00068 1.93203 A13 1.94519 -0.00011 0.00163 -0.00128 0.00035 1.94553 A14 1.89326 -0.00002 0.00124 -0.00016 0.00108 1.89434 A15 1.89243 0.00003 -0.00165 0.00045 -0.00120 1.89123 A16 1.87622 0.00001 -0.00013 0.00017 0.00004 1.87627 A17 1.91929 -0.00018 0.00036 -0.00044 -0.00008 1.91921 A18 1.94533 -0.00013 0.00055 -0.00079 -0.00024 1.94509 A19 1.93392 -0.00007 0.00051 -0.00091 -0.00040 1.93352 A20 1.89067 0.00020 -0.00202 0.00168 -0.00034 1.89033 A21 1.88169 0.00011 0.00027 0.00042 0.00068 1.88237 A22 1.89119 0.00008 0.00028 0.00014 0.00041 1.89161 D1 -0.88818 0.00007 0.04345 0.00295 0.04641 -0.84177 D2 2.26372 0.00003 0.04876 0.00335 0.05211 2.31583 D3 -2.96618 0.00011 0.03720 0.00451 0.04171 -2.92447 D4 0.18572 0.00008 0.04251 0.00491 0.04742 0.23313 D5 1.14063 0.00005 0.04247 0.00363 0.04610 1.18673 D6 -1.99066 0.00001 0.04778 0.00403 0.05180 -1.93885 D7 3.11189 0.00003 0.02211 -0.00634 0.01577 3.12766 D8 -1.07710 0.00007 0.02295 -0.00600 0.01695 -1.06015 D9 1.01063 0.00005 0.02303 -0.00625 0.01678 1.02741 D10 1.07062 -0.00002 0.01598 -0.00566 0.01032 1.08093 D11 -3.11837 0.00001 0.01682 -0.00532 0.01149 -3.10688 D12 -1.03064 -0.00000 0.01690 -0.00558 0.01132 -1.01932 D13 -1.01592 -0.00009 0.01560 -0.00641 0.00918 -1.00674 D14 1.07828 -0.00006 0.01643 -0.00607 0.01036 1.08863 D15 -3.11718 -0.00007 0.01652 -0.00633 0.01019 -3.10699 D16 -3.10660 -0.00001 0.00141 -0.00035 0.00106 -3.10554 D17 -1.00956 0.00003 -0.00054 0.00096 0.00043 -1.00913 D18 1.09802 0.00000 0.00053 -0.00002 0.00052 1.09853 D19 -1.09288 -0.00001 0.00241 0.00009 0.00250 -1.09037 D20 1.00417 0.00004 0.00046 0.00140 0.00187 1.00604 D21 3.11174 0.00001 0.00153 0.00042 0.00196 3.11370 D22 1.01473 -0.00001 0.00500 -0.00028 0.00471 1.01944 D23 3.11177 0.00004 0.00305 0.00103 0.00407 3.11585 D24 -1.06384 0.00001 0.00412 0.00005 0.00416 -1.05967 D25 -3.12413 0.00002 0.00621 0.00140 0.00761 -3.11652 D26 0.00766 0.00006 0.00115 0.00103 0.00218 0.00984 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.109841 0.001800 NO RMS Displacement 0.019413 0.001200 NO Predicted change in Energy=-8.526248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020244 -0.043064 -0.010133 2 6 0 0.034398 0.003341 1.508651 3 8 0 1.279536 0.256950 1.991861 4 1 0 1.196155 0.244881 2.963808 5 8 0 -0.915241 -0.174394 2.239684 6 1 0 0.557990 0.851091 -0.353087 7 6 0 -1.414943 -0.020639 -0.540967 8 1 0 -1.412905 -0.040098 -1.636098 9 1 0 -1.974975 -0.888250 -0.178602 10 1 0 -1.949347 0.876412 -0.213122 11 6 0 0.804003 -1.277866 -0.503603 12 1 0 0.826461 -1.293471 -1.598595 13 1 0 1.835208 -1.269010 -0.138873 14 1 0 0.325111 -2.203832 -0.164014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519559 0.000000 3 O 2.384073 1.359477 0.000000 4 H 3.210919 1.877631 0.975591 0.000000 5 O 2.440094 1.211534 2.250449 2.271154 0.000000 6 H 1.098317 2.111610 2.524364 3.431696 3.153489 7 C 1.530376 2.510398 3.708435 4.378559 2.829375 8 H 2.167415 3.462083 4.527644 5.295992 3.909909 9 H 2.173389 2.771162 4.076056 4.605951 2.735093 10 H 2.183102 2.768032 3.958708 4.515074 2.861787 11 C 1.543544 2.506582 2.968019 3.807293 3.420392 12 H 2.176400 3.458911 3.937062 4.828946 4.360992 13 H 2.193994 2.752477 2.679059 3.510966 3.797458 14 H 2.187588 2.784589 3.407958 4.066717 3.381547 6 7 8 9 10 6 H 0.000000 7 C 2.165104 0.000000 8 H 2.514907 1.095305 0.000000 9 H 3.077606 1.094391 1.777520 0.000000 10 H 2.511368 1.094427 1.775562 1.765185 0.000000 11 C 2.148402 2.550635 2.780161 2.824915 3.508024 12 H 2.494496 2.786139 2.566536 3.166801 3.785900 13 H 2.484351 3.504795 3.781817 3.829366 4.351000 14 H 3.069615 2.817129 3.141572 2.649786 3.829292 11 12 13 14 11 C 0.000000 12 H 1.095334 0.000000 13 H 1.093841 1.774530 0.000000 14 H 1.096390 1.771477 1.776208 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.643138 0.162220 -0.389420 2 6 0 -0.785340 -0.200434 -0.019298 3 8 0 -1.663064 0.766519 -0.397160 4 1 0 -2.540837 0.460676 -0.100929 5 8 0 -1.143389 -1.204826 0.555865 6 1 0 0.619308 0.486177 -1.438603 7 6 0 1.566853 -1.048933 -0.241411 8 1 0 2.590337 -0.780100 -0.524085 9 1 0 1.573971 -1.405818 0.793130 10 1 0 1.241589 -1.880511 -0.874224 11 6 0 1.115617 1.361629 0.459526 12 1 0 2.132021 1.648265 0.168805 13 1 0 0.462405 2.228674 0.325224 14 1 0 1.131227 1.102208 1.524668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8991576 3.0850755 2.2005257 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.9248413940 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.54D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000528 -0.000685 -0.001484 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.710206080 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0092 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 0.000330436 -0.000021595 -0.000459241 2 6 -0.000177672 -0.000282900 0.000132084 3 8 0.000112788 0.000152400 -0.000050390 4 1 0.000010181 -0.000020805 0.000153601 5 8 0.000031093 0.000054461 0.000094854 6 1 -0.000065853 0.000021275 -0.000062339 7 6 -0.000214631 0.000110811 -0.000010793 8 1 -0.000009270 0.000002854 -0.000035608 9 1 -0.000036645 -0.000039887 -0.000060874 10 1 0.000087583 -0.000032070 0.000078766 11 6 0.000219071 -0.000186629 0.000043170 12 1 -0.000132343 0.000097048 0.000041861 13 1 -0.000135762 0.000063970 0.000113564 14 1 -0.000018975 0.000081066 0.000021345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459241 RMS 0.000135521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326987 RMS 0.000092515 Search for a local minimum. Step number 8 out of a maximum of 71 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 4 5 6 7 8 DE= -1.09D-05 DEPred=-8.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4270D+00 3.7139D-01 Trust test= 1.28D+00 RLast= 1.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00076 0.00247 0.00502 0.02240 0.03681 Eigenvalues --- 0.04397 0.05183 0.05433 0.05554 0.05611 Eigenvalues --- 0.05692 0.06395 0.15589 0.15961 0.16011 Eigenvalues --- 0.16017 0.16033 0.16126 0.16342 0.17604 Eigenvalues --- 0.19617 0.25190 0.26225 0.29738 0.32504 Eigenvalues --- 0.33512 0.34002 0.34135 0.34139 0.34405 Eigenvalues --- 0.34477 0.34561 0.36414 0.53202 0.54489 Eigenvalues --- 0.99626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-5.23616296D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67230 -2.00000 1.34240 -0.01470 Iteration 1 RMS(Cart)= 0.01192969 RMS(Int)= 0.00013408 Iteration 2 RMS(Cart)= 0.00014845 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87155 0.00033 0.00156 -0.00078 0.00077 2.87232 R2 2.07552 0.00000 0.00019 -0.00064 -0.00045 2.07507 R3 2.89199 0.00017 0.00059 0.00003 0.00062 2.89261 R4 2.91687 -0.00015 -0.00036 0.00032 -0.00004 2.91684 R5 2.56904 0.00017 0.00044 -0.00014 0.00030 2.56934 R6 2.28947 0.00003 0.00011 -0.00013 -0.00002 2.28945 R7 1.84360 0.00015 0.00019 0.00012 0.00030 1.84390 R8 2.06983 0.00004 0.00013 -0.00006 0.00007 2.06990 R9 2.06810 0.00003 0.00008 -0.00009 -0.00001 2.06809 R10 2.06817 -0.00005 -0.00028 0.00034 0.00006 2.06823 R11 2.06988 -0.00005 -0.00020 0.00004 -0.00016 2.06972 R12 2.06706 -0.00009 -0.00047 0.00040 -0.00008 2.06698 R13 2.07188 -0.00005 -0.00024 0.00005 -0.00018 2.07170 A1 1.85738 0.00007 -0.00059 0.00230 0.00172 1.85910 A2 1.93368 -0.00001 -0.00057 0.00019 -0.00035 1.93334 A3 1.91690 -0.00016 0.00083 -0.00427 -0.00343 1.91347 A4 1.91656 -0.00010 -0.00174 0.00195 0.00022 1.91678 A5 1.87847 0.00004 0.00054 0.00088 0.00141 1.87988 A6 1.95737 0.00017 0.00140 -0.00085 0.00055 1.95791 A7 1.94925 -0.00002 -0.00039 -0.00001 -0.00039 1.94886 A8 2.20347 0.00012 0.00076 -0.00049 0.00028 2.20376 A9 2.13035 -0.00011 -0.00038 0.00046 0.00008 2.13043 A10 1.84785 0.00003 -0.00045 0.00069 0.00024 1.84809 A11 1.92283 0.00003 0.00016 0.00017 0.00033 1.92315 A12 1.93203 0.00009 0.00071 -0.00041 0.00030 1.93233 A13 1.94553 -0.00016 -0.00130 0.00021 -0.00109 1.94444 A14 1.89434 -0.00005 -0.00044 0.00057 0.00012 1.89446 A15 1.89123 0.00006 0.00074 -0.00080 -0.00005 1.89118 A16 1.87627 0.00003 0.00015 0.00027 0.00042 1.87668 A17 1.91921 -0.00016 -0.00040 -0.00030 -0.00070 1.91851 A18 1.94509 -0.00014 -0.00068 -0.00034 -0.00102 1.94407 A19 1.93352 -0.00005 -0.00075 0.00008 -0.00067 1.93284 A20 1.89033 0.00019 0.00168 -0.00045 0.00124 1.89156 A21 1.88237 0.00010 0.00021 0.00059 0.00080 1.88318 A22 1.89161 0.00007 0.00002 0.00045 0.00047 1.89208 D1 -0.84177 0.00004 -0.00961 0.03818 0.02856 -0.81321 D2 2.31583 -0.00004 -0.01079 0.04126 0.03046 2.34629 D3 -2.92447 0.00013 -0.00689 0.03433 0.02745 -2.89702 D4 0.23313 0.00005 -0.00807 0.03742 0.02935 0.26249 D5 1.18673 0.00003 -0.00889 0.03831 0.02942 1.21614 D6 -1.93885 -0.00004 -0.01007 0.04139 0.03132 -1.90754 D7 3.12766 0.00000 -0.01019 0.00954 -0.00065 3.12701 D8 -1.06015 0.00002 -0.01018 0.01010 -0.00009 -1.06024 D9 1.02741 0.00001 -0.01038 0.01030 -0.00009 1.02733 D10 1.08093 -0.00001 -0.00810 0.00541 -0.00269 1.07825 D11 -3.10688 0.00001 -0.00809 0.00596 -0.00213 -3.10901 D12 -1.01932 -0.00000 -0.00828 0.00616 -0.00212 -1.02144 D13 -1.00674 -0.00009 -0.00850 0.00354 -0.00496 -1.01170 D14 1.08863 -0.00008 -0.00849 0.00409 -0.00440 1.08423 D15 -3.10699 -0.00008 -0.00869 0.00429 -0.00440 -3.11139 D16 -3.10554 -0.00002 -0.00053 0.00097 0.00044 -3.10510 D17 -1.00913 0.00002 0.00088 -0.00001 0.00087 -1.00826 D18 1.09853 -0.00001 -0.00006 0.00038 0.00031 1.09885 D19 -1.09037 -0.00001 -0.00049 0.00195 0.00145 -1.08892 D20 1.00604 0.00004 0.00091 0.00097 0.00188 1.00792 D21 3.11370 0.00001 -0.00003 0.00136 0.00133 3.11503 D22 1.01944 -0.00001 -0.00144 0.00443 0.00300 1.02244 D23 3.11585 0.00004 -0.00003 0.00345 0.00343 3.11928 D24 -1.05967 0.00000 -0.00098 0.00385 0.00287 -1.05680 D25 -3.11652 -0.00002 -0.00073 0.00484 0.00411 -3.11241 D26 0.00984 0.00006 0.00040 0.00190 0.00230 0.01214 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.064216 0.001800 NO RMS Displacement 0.011930 0.001200 NO Predicted change in Energy=-1.379463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021804 -0.044011 -0.011044 2 6 0 0.036084 -0.002350 1.508286 3 8 0 1.275121 0.281271 1.990942 4 1 0 1.194360 0.260195 2.963117 5 8 0 -0.907464 -0.208376 2.239764 6 1 0 0.561930 0.848819 -0.352941 7 6 0 -1.413837 -0.017020 -0.541384 8 1 0 -1.412580 -0.032386 -1.636618 9 1 0 -1.975724 -0.884563 -0.181761 10 1 0 -1.945374 0.880428 -0.209873 11 6 0 0.801668 -1.281741 -0.503286 12 1 0 0.826114 -1.296319 -1.598165 13 1 0 1.831721 -1.276464 -0.135371 14 1 0 0.317871 -2.205429 -0.164758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519968 0.000000 3 O 2.384231 1.359636 0.000000 4 H 3.211396 1.878049 0.975752 0.000000 5 O 2.440634 1.211524 2.250631 2.271665 0.000000 6 H 1.098078 2.113094 2.514863 3.426761 3.162104 7 C 1.530704 2.510704 3.705691 4.377336 2.833340 8 H 2.167967 3.462651 4.525628 5.295215 3.913113 9 H 2.173888 2.771629 4.080171 4.609790 2.731701 10 H 2.182638 2.767227 3.946411 4.506716 2.874626 11 C 1.543524 2.503873 2.981331 3.814148 3.405520 12 H 2.175809 3.456666 3.946148 4.833595 4.349553 13 H 2.193217 2.747596 2.693984 3.516843 3.779579 14 H 2.187010 2.780653 3.427396 4.078129 3.357290 6 7 8 9 10 6 H 0.000000 7 C 2.165374 0.000000 8 H 2.514565 1.095343 0.000000 9 H 3.077922 1.094385 1.777624 0.000000 10 H 2.511582 1.094460 1.775585 1.765476 0.000000 11 C 2.149270 2.551359 2.783563 2.824010 3.508177 12 H 2.494392 2.787611 2.571139 3.166392 3.787708 13 H 2.485263 3.504953 3.785097 3.827842 4.350193 14 H 3.069757 2.815990 3.143716 2.646801 3.827118 11 12 13 14 11 C 0.000000 12 H 1.095249 0.000000 13 H 1.093800 1.775220 0.000000 14 H 1.096294 1.771848 1.776395 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.642679 0.166453 -0.390290 2 6 0 -0.784519 -0.199617 -0.016925 3 8 0 -1.667782 0.754443 -0.414700 4 1 0 -2.544024 0.450148 -0.111884 5 8 0 -1.137060 -1.194870 0.577193 6 1 0 0.616084 0.499654 -1.436256 7 6 0 1.567193 -1.046001 -0.255076 8 1 0 2.589533 -0.775511 -0.540437 9 1 0 1.578779 -1.410810 0.776650 10 1 0 1.238405 -1.872217 -0.893127 11 6 0 1.114529 1.357865 0.470151 12 1 0 2.129333 1.649582 0.179212 13 1 0 0.457941 2.223902 0.346577 14 1 0 1.133390 1.086468 1.532153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9014022 3.0689823 2.2095010 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.9021626468 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.55D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000034 -0.000563 -0.000873 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.710210814 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0092 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 0.000072470 -0.000025605 -0.000064943 2 6 -0.000074288 -0.000075362 0.000046795 3 8 0.000033522 0.000039123 0.000000070 4 1 -0.000001508 -0.000005920 0.000019882 5 8 0.000018260 0.000020924 0.000020899 6 1 -0.000013812 -0.000003589 -0.000046942 7 6 -0.000047316 0.000057233 0.000017509 8 1 0.000007042 0.000000027 -0.000016277 9 1 -0.000003451 -0.000009047 -0.000024657 10 1 0.000015843 -0.000025467 0.000023680 11 6 0.000036965 -0.000011573 0.000009983 12 1 -0.000017356 0.000001959 -0.000003663 13 1 -0.000023225 0.000008160 0.000013668 14 1 -0.000003147 0.000029136 0.000003995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075362 RMS 0.000031660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086934 RMS 0.000020904 Search for a local minimum. Step number 9 out of a maximum of 71 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 4 5 6 7 8 9 DE= -4.73D-06 DEPred=-1.38D-06 R= 3.43D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 1.4270D+00 2.1983D-01 Trust test= 3.43D+00 RLast= 7.33D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00082 0.00250 0.00390 0.02237 0.03715 Eigenvalues --- 0.04365 0.05190 0.05419 0.05558 0.05615 Eigenvalues --- 0.05684 0.06172 0.15564 0.15900 0.15983 Eigenvalues --- 0.16017 0.16026 0.16045 0.16353 0.17412 Eigenvalues --- 0.17854 0.25113 0.26023 0.29651 0.31128 Eigenvalues --- 0.32617 0.33993 0.34134 0.34141 0.34275 Eigenvalues --- 0.34417 0.34489 0.34580 0.53050 0.53355 Eigenvalues --- 0.99647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-5.61452966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41284 -0.45345 -0.17630 0.28170 -0.06480 Iteration 1 RMS(Cart)= 0.00241627 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87232 0.00009 0.00054 -0.00018 0.00036 2.87268 R2 2.07507 0.00000 -0.00007 0.00002 -0.00005 2.07501 R3 2.89261 0.00003 0.00032 -0.00017 0.00016 2.89277 R4 2.91684 -0.00003 -0.00012 -0.00000 -0.00012 2.91672 R5 2.56934 0.00004 0.00021 -0.00007 0.00014 2.56948 R6 2.28945 -0.00001 -0.00002 -0.00002 -0.00004 2.28941 R7 1.84390 0.00002 0.00012 -0.00006 0.00006 1.84396 R8 2.06990 0.00002 0.00003 0.00002 0.00005 2.06995 R9 2.06809 0.00000 0.00005 -0.00004 0.00001 2.06810 R10 2.06823 -0.00002 -0.00007 -0.00001 -0.00007 2.06816 R11 2.06972 0.00000 -0.00009 0.00009 0.00000 2.06972 R12 2.06698 -0.00002 -0.00013 0.00008 -0.00005 2.06694 R13 2.07170 -0.00002 -0.00009 0.00000 -0.00008 2.07161 A1 1.85910 0.00003 0.00019 0.00031 0.00050 1.85959 A2 1.93334 -0.00001 -0.00026 0.00012 -0.00014 1.93320 A3 1.91347 -0.00002 -0.00066 0.00021 -0.00045 1.91302 A4 1.91678 -0.00003 -0.00039 0.00004 -0.00035 1.91643 A5 1.87988 -0.00000 0.00058 -0.00039 0.00019 1.88006 A6 1.95791 0.00004 0.00054 -0.00027 0.00027 1.95818 A7 1.94886 -0.00001 -0.00017 0.00007 -0.00010 1.94876 A8 2.20376 0.00004 0.00018 -0.00002 0.00015 2.20391 A9 2.13043 -0.00003 -0.00001 -0.00005 -0.00005 2.13037 A10 1.84809 -0.00000 -0.00006 0.00003 -0.00003 1.84806 A11 1.92315 -0.00001 0.00009 -0.00017 -0.00008 1.92307 A12 1.93233 0.00002 0.00029 -0.00013 0.00017 1.93250 A13 1.94444 -0.00002 -0.00064 0.00039 -0.00026 1.94419 A14 1.89446 -0.00001 -0.00015 0.00002 -0.00014 1.89433 A15 1.89118 0.00002 0.00023 -0.00002 0.00021 1.89139 A16 1.87668 0.00000 0.00019 -0.00009 0.00010 1.87679 A17 1.91851 -0.00000 -0.00026 0.00032 0.00006 1.91857 A18 1.94407 -0.00002 -0.00045 0.00025 -0.00020 1.94387 A19 1.93284 -0.00003 -0.00029 -0.00003 -0.00032 1.93252 A20 1.89156 0.00002 0.00070 -0.00039 0.00031 1.89187 A21 1.88318 0.00001 0.00024 -0.00013 0.00011 1.88328 A22 1.89208 0.00002 0.00011 -0.00004 0.00007 1.89215 D1 -0.81321 0.00001 0.00395 0.00029 0.00423 -0.80898 D2 2.34629 -0.00001 0.00408 0.00009 0.00417 2.35046 D3 -2.89702 0.00003 0.00444 -0.00002 0.00442 -2.89259 D4 0.26249 0.00001 0.00457 -0.00021 0.00436 0.26685 D5 1.21614 0.00001 0.00440 0.00010 0.00450 1.22064 D6 -1.90754 -0.00001 0.00453 -0.00010 0.00443 -1.90310 D7 3.12701 -0.00000 -0.00365 0.00012 -0.00353 3.12348 D8 -1.06024 -0.00001 -0.00359 -0.00005 -0.00364 -1.06388 D9 1.02733 -0.00001 -0.00358 0.00001 -0.00357 1.02375 D10 1.07825 -0.00001 -0.00349 -0.00036 -0.00385 1.07440 D11 -3.10901 -0.00001 -0.00343 -0.00053 -0.00396 -3.11297 D12 -1.02144 -0.00001 -0.00342 -0.00047 -0.00389 -1.02533 D13 -1.01170 -0.00001 -0.00430 0.00028 -0.00402 -1.01572 D14 1.08423 -0.00002 -0.00425 0.00011 -0.00414 1.08009 D15 -3.11139 -0.00002 -0.00423 0.00017 -0.00407 -3.11546 D16 -3.10510 -0.00001 -0.00091 -0.00001 -0.00093 -3.10602 D17 -1.00826 -0.00000 -0.00050 -0.00013 -0.00063 -1.00889 D18 1.09885 -0.00001 -0.00086 -0.00003 -0.00089 1.09795 D19 -1.08892 0.00000 -0.00071 0.00024 -0.00047 -1.08939 D20 1.00792 0.00002 -0.00030 0.00012 -0.00017 1.00774 D21 3.11503 0.00001 -0.00066 0.00022 -0.00044 3.11459 D22 1.02244 -0.00001 -0.00048 -0.00013 -0.00061 1.02183 D23 3.11928 0.00001 -0.00007 -0.00025 -0.00032 3.11896 D24 -1.05680 -0.00000 -0.00043 -0.00015 -0.00058 -1.05738 D25 -3.11241 -0.00001 0.00067 -0.00017 0.00050 -3.11190 D26 0.01214 0.00002 0.00055 0.00001 0.00056 0.01271 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008529 0.001800 NO RMS Displacement 0.002416 0.001200 NO Predicted change in Energy=-2.421723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022141 -0.044390 -0.011297 2 6 0 0.036350 -0.003039 1.508232 3 8 0 1.274450 0.285165 1.990788 4 1 0 1.193995 0.263103 2.962999 5 8 0 -0.906261 -0.212710 2.239847 6 1 0 0.562594 0.848092 -0.353491 7 6 0 -1.413597 -0.016354 -0.541561 8 1 0 -1.412253 -0.027873 -1.636870 9 1 0 -1.975100 -0.885484 -0.185169 10 1 0 -1.945410 0.879649 -0.206730 11 6 0 0.801249 -1.282709 -0.503055 12 1 0 0.825250 -1.298061 -1.597934 13 1 0 1.831317 -1.277584 -0.135250 14 1 0 0.316968 -2.205750 -0.163599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520158 0.000000 3 O 2.384372 1.359711 0.000000 4 H 3.211578 1.878116 0.975784 0.000000 5 O 2.440883 1.211502 2.250646 2.271656 0.000000 6 H 1.098049 2.113616 2.513816 3.426367 3.163580 7 C 1.530787 2.510812 3.705307 4.377165 2.834109 8 H 2.168004 3.462763 4.525070 5.294902 3.913965 9 H 2.174084 2.773490 4.082252 4.612307 2.734181 10 H 2.182498 2.765430 3.943348 4.503684 2.873816 11 C 1.543460 2.503578 2.983522 3.815405 3.403527 12 H 2.175796 3.456546 3.948076 4.834802 4.347950 13 H 2.193000 2.747253 2.696724 3.518386 3.777482 14 H 2.186686 2.779514 3.429695 4.079219 3.353363 6 7 8 9 10 6 H 0.000000 7 C 2.165172 0.000000 8 H 2.512846 1.095370 0.000000 9 H 3.077907 1.094389 1.777562 0.000000 10 H 2.512492 1.094422 1.775712 1.765515 0.000000 11 C 2.149335 2.551604 2.785631 2.822580 3.508239 12 H 2.494714 2.787675 2.573191 3.163556 3.788723 13 H 2.485113 3.505033 3.786474 3.826884 4.349992 14 H 3.069584 2.816233 3.147044 2.645212 3.826213 11 12 13 14 11 C 0.000000 12 H 1.095249 0.000000 13 H 1.093776 1.775397 0.000000 14 H 1.096250 1.771882 1.776386 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.642726 0.167062 -0.390306 2 6 0 -0.784442 -0.199380 -0.016417 3 8 0 -1.668431 0.752769 -0.417402 4 1 0 -2.544491 0.448764 -0.113671 5 8 0 -1.136421 -1.193205 0.580375 6 1 0 0.616052 0.501458 -1.435858 7 6 0 1.567100 -1.045830 -0.257139 8 1 0 2.588603 -0.776061 -0.546261 9 1 0 1.582222 -1.409768 0.774853 10 1 0 1.235461 -1.872279 -0.893344 11 6 0 1.114653 1.357255 0.471666 12 1 0 2.129646 1.649037 0.181452 13 1 0 0.458105 2.223419 0.348992 14 1 0 1.132993 1.084268 1.533224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9015451 3.0662989 2.2106883 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.8928029000 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.55D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000079 -0.000112 -0.000051 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17946332. 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) = -307.710211154 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0092 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 -0.000004986 0.000009539 0.000027216 2 6 0.000013232 0.000015199 -0.000016271 3 8 -0.000001995 -0.000003526 -0.000003299 4 1 0.000000538 -0.000001131 -0.000005150 5 8 -0.000007611 -0.000006279 -0.000005217 6 1 0.000005165 -0.000001081 0.000000630 7 6 0.000010091 -0.000002580 0.000004475 8 1 0.000001305 0.000001750 -0.000000379 9 1 -0.000005103 -0.000000929 -0.000000911 10 1 -0.000007030 -0.000004638 0.000000220 11 6 -0.000015913 0.000006267 0.000009115 12 1 0.000004167 -0.000001564 -0.000001485 13 1 0.000006498 -0.000002416 -0.000005477 14 1 0.000001641 -0.000008610 -0.000003468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027216 RMS 0.000007765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029636 RMS 0.000005771 Search for a local minimum. Step number 10 out of a maximum of 71 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 4 5 6 7 8 9 10 DE= -3.40D-07 DEPred=-2.42D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.59D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00074 0.00241 0.00280 0.02237 0.03710 Eigenvalues --- 0.04348 0.05204 0.05440 0.05558 0.05599 Eigenvalues --- 0.05686 0.06057 0.15632 0.15799 0.16000 Eigenvalues --- 0.16021 0.16029 0.16072 0.16369 0.17658 Eigenvalues --- 0.17937 0.25201 0.26137 0.29628 0.32172 Eigenvalues --- 0.32844 0.33995 0.34135 0.34160 0.34275 Eigenvalues --- 0.34436 0.34556 0.34600 0.53073 0.53237 Eigenvalues --- 0.99648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-7.18458172D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.04258 -0.01183 -0.07774 0.07922 -0.03223 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00018332 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87268 -0.00003 0.00002 -0.00010 -0.00008 2.87260 R2 2.07501 0.00000 0.00000 0.00001 0.00001 2.07502 R3 2.89277 -0.00000 0.00001 -0.00001 -0.00000 2.89277 R4 2.91672 0.00000 -0.00002 0.00003 0.00000 2.91672 R5 2.56948 -0.00001 0.00001 -0.00002 -0.00001 2.56947 R6 2.28941 0.00000 -0.00001 0.00001 0.00000 2.28941 R7 1.84396 -0.00000 0.00001 -0.00001 -0.00001 1.84396 R8 2.06995 0.00000 -0.00000 0.00000 0.00000 2.06995 R9 2.06810 0.00000 0.00001 0.00000 0.00001 2.06810 R10 2.06816 -0.00000 -0.00001 0.00000 -0.00001 2.06815 R11 2.06972 0.00000 -0.00000 0.00000 0.00000 2.06973 R12 2.06694 0.00000 -0.00000 0.00001 0.00001 2.06695 R13 2.07161 0.00001 0.00000 0.00001 0.00001 2.07163 A1 1.85959 -0.00000 -0.00001 0.00001 0.00000 1.85960 A2 1.93320 0.00000 -0.00002 0.00003 0.00002 1.93322 A3 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A4 1.91643 0.00000 -0.00003 0.00007 0.00004 1.91647 A5 1.88006 0.00000 0.00003 -0.00004 -0.00001 1.88005 A6 1.95818 -0.00001 0.00003 -0.00008 -0.00005 1.95813 A7 1.94876 -0.00000 0.00001 -0.00002 -0.00001 1.94875 A8 2.20391 -0.00001 -0.00001 -0.00002 -0.00003 2.20388 A9 2.13037 0.00001 -0.00000 0.00004 0.00004 2.13041 A10 1.84806 -0.00000 0.00001 -0.00001 -0.00000 1.84806 A11 1.92307 -0.00000 -0.00001 -0.00002 -0.00003 1.92304 A12 1.93250 0.00000 0.00002 0.00002 0.00003 1.93253 A13 1.94419 0.00001 -0.00002 0.00008 0.00006 1.94424 A14 1.89433 -0.00000 -0.00002 0.00001 -0.00002 1.89431 A15 1.89139 -0.00000 0.00003 -0.00003 -0.00000 1.89139 A16 1.87679 -0.00001 0.00001 -0.00006 -0.00004 1.87674 A17 1.91857 0.00000 -0.00001 0.00000 -0.00001 1.91857 A18 1.94387 0.00001 -0.00002 0.00005 0.00003 1.94390 A19 1.93252 0.00001 -0.00000 0.00007 0.00007 1.93259 A20 1.89187 -0.00001 0.00002 -0.00008 -0.00006 1.89181 A21 1.88328 -0.00001 0.00000 -0.00003 -0.00003 1.88325 A22 1.89215 -0.00001 0.00000 -0.00001 -0.00001 1.89214 D1 -0.80898 -0.00000 -0.00013 -0.00002 -0.00015 -0.80913 D2 2.35046 0.00000 -0.00022 0.00011 -0.00011 2.35035 D3 -2.89259 -0.00001 -0.00008 -0.00013 -0.00021 -2.89280 D4 0.26685 -0.00000 -0.00016 -0.00000 -0.00017 0.26668 D5 1.22064 0.00000 -0.00010 -0.00006 -0.00016 1.22048 D6 -1.90310 0.00000 -0.00019 0.00007 -0.00012 -1.90322 D7 3.12348 -0.00000 -0.00040 0.00002 -0.00038 3.12310 D8 -1.06388 -0.00000 -0.00043 0.00002 -0.00040 -1.06429 D9 1.02375 -0.00000 -0.00041 0.00002 -0.00040 1.02335 D10 1.07440 -0.00000 -0.00036 -0.00006 -0.00042 1.07398 D11 -3.11297 -0.00000 -0.00039 -0.00005 -0.00044 -3.11341 D12 -1.02533 -0.00000 -0.00037 -0.00006 -0.00044 -1.02577 D13 -1.01572 -0.00000 -0.00040 -0.00001 -0.00040 -1.01612 D14 1.08009 -0.00000 -0.00042 -0.00000 -0.00042 1.07967 D15 -3.11546 -0.00000 -0.00041 -0.00001 -0.00041 -3.11587 D16 -3.10602 0.00000 -0.00005 0.00004 -0.00001 -3.10603 D17 -1.00889 -0.00000 -0.00004 -0.00003 -0.00007 -1.00896 D18 1.09795 0.00000 -0.00005 0.00004 -0.00001 1.09794 D19 -1.08939 0.00000 -0.00005 0.00003 -0.00001 -1.08940 D20 1.00774 -0.00000 -0.00003 -0.00003 -0.00007 1.00767 D21 3.11459 0.00000 -0.00004 0.00003 -0.00001 3.11458 D22 1.02183 0.00000 -0.00005 0.00005 0.00000 1.02183 D23 3.11896 -0.00000 -0.00004 -0.00002 -0.00006 3.11890 D24 -1.05738 0.00000 -0.00004 0.00005 0.00000 -1.05738 D25 -3.11190 0.00000 -0.00007 0.00012 0.00005 -3.11186 D26 0.01271 -0.00000 0.00002 -0.00001 0.00001 0.01272 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-6.384750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5202 -DE/DX = 0.0 ! ! R2 R(1,6) 1.098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5308 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5435 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3597 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2115 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9758 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0954 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0944 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0938 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.5469 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7643 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.6079 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8035 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.7197 -DE/DX = 0.0 ! ! A6 A(7,1,11) 112.1954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6556 -DE/DX = 0.0 ! ! A8 A(1,2,5) 126.2749 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.0614 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8862 -DE/DX = 0.0 ! ! A11 A(1,7,8) 110.184 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.7239 -DE/DX = 0.0 ! ! A13 A(1,7,10) 111.3936 -DE/DX = 0.0 ! ! A14 A(8,7,9) 108.5368 -DE/DX = 0.0 ! ! A15 A(8,7,10) 108.3688 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.5319 -DE/DX = 0.0 ! ! A17 A(1,11,12) 109.926 -DE/DX = 0.0 ! ! A18 A(1,11,13) 111.3757 -DE/DX = 0.0 ! ! A19 A(1,11,14) 110.7252 -DE/DX = 0.0 ! ! A20 A(12,11,13) 108.3962 -DE/DX = 0.0 ! ! A21 A(12,11,14) 107.9042 -DE/DX = 0.0 ! ! A22 A(13,11,14) 108.412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -46.3512 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 134.6715 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7333 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 15.2894 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 69.9375 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -109.0398 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 178.9625 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -60.9561 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 58.6566 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) 61.5587 -DE/DX = 0.0 ! ! D11 D(6,1,7,9) -178.3598 -DE/DX = 0.0 ! ! D12 D(6,1,7,10) -58.7471 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) -58.1967 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) 61.8848 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) -178.5025 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -177.9621 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -57.8054 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 62.908 -DE/DX = 0.0 ! ! D19 D(6,1,11,12) -62.4174 -DE/DX = 0.0 ! ! D20 D(6,1,11,13) 57.7393 -DE/DX = 0.0 ! ! D21 D(6,1,11,14) 178.4527 -DE/DX = 0.0 ! ! D22 D(7,1,11,12) 58.5464 -DE/DX = 0.0 ! ! D23 D(7,1,11,13) 178.7032 -DE/DX = 0.0 ! ! D24 D(7,1,11,14) -60.5834 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -178.299 -DE/DX = 0.0 ! ! D26 D(5,2,3,4) 0.7281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022141 -0.044390 -0.011297 2 6 0 0.036350 -0.003039 1.508232 3 8 0 1.274450 0.285165 1.990788 4 1 0 1.193995 0.263103 2.962999 5 8 0 -0.906261 -0.212710 2.239847 6 1 0 0.562594 0.848092 -0.353491 7 6 0 -1.413597 -0.016354 -0.541561 8 1 0 -1.412253 -0.027873 -1.636870 9 1 0 -1.975100 -0.885484 -0.185169 10 1 0 -1.945410 0.879649 -0.206730 11 6 0 0.801249 -1.282709 -0.503055 12 1 0 0.825250 -1.298061 -1.597934 13 1 0 1.831317 -1.277584 -0.135250 14 1 0 0.316968 -2.205750 -0.163599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520158 0.000000 3 O 2.384372 1.359711 0.000000 4 H 3.211578 1.878116 0.975784 0.000000 5 O 2.440883 1.211502 2.250646 2.271656 0.000000 6 H 1.098049 2.113616 2.513816 3.426367 3.163580 7 C 1.530787 2.510812 3.705307 4.377165 2.834109 8 H 2.168004 3.462763 4.525070 5.294902 3.913965 9 H 2.174084 2.773490 4.082252 4.612307 2.734181 10 H 2.182498 2.765430 3.943348 4.503684 2.873816 11 C 1.543460 2.503578 2.983522 3.815405 3.403527 12 H 2.175796 3.456546 3.948076 4.834802 4.347950 13 H 2.193000 2.747253 2.696724 3.518386 3.777482 14 H 2.186686 2.779514 3.429695 4.079219 3.353363 6 7 8 9 10 6 H 0.000000 7 C 2.165172 0.000000 8 H 2.512846 1.095370 0.000000 9 H 3.077907 1.094389 1.777562 0.000000 10 H 2.512492 1.094422 1.775712 1.765515 0.000000 11 C 2.149335 2.551604 2.785631 2.822580 3.508239 12 H 2.494714 2.787675 2.573191 3.163556 3.788723 13 H 2.485113 3.505033 3.786474 3.826884 4.349992 14 H 3.069584 2.816233 3.147044 2.645212 3.826213 11 12 13 14 11 C 0.000000 12 H 1.095249 0.000000 13 H 1.093776 1.775397 0.000000 14 H 1.096250 1.771882 1.776386 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.642726 0.167062 -0.390306 2 6 0 -0.784442 -0.199380 -0.016417 3 8 0 -1.668431 0.752769 -0.417402 4 1 0 -2.544491 0.448764 -0.113671 5 8 0 -1.136421 -1.193205 0.580375 6 1 0 0.616052 0.501458 -1.435858 7 6 0 1.567100 -1.045830 -0.257139 8 1 0 2.588603 -0.776061 -0.546261 9 1 0 1.582222 -1.409768 0.774853 10 1 0 1.235461 -1.872279 -0.893344 11 6 0 1.114653 1.357255 0.471666 12 1 0 2.129646 1.649037 0.181452 13 1 0 0.458105 2.223419 0.348992 14 1 0 1.132993 1.084268 1.533224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9015451 3.0662989 2.2106883 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19433 -19.13783 -10.31642 -10.20798 -10.18694 Alpha occ. eigenvalues -- -10.17796 -1.10224 -1.01178 -0.80705 -0.69057 Alpha occ. eigenvalues -- -0.66051 -0.56783 -0.50143 -0.47846 -0.45836 Alpha occ. eigenvalues -- -0.43364 -0.41211 -0.39671 -0.38890 -0.36207 Alpha occ. eigenvalues -- -0.34921 -0.34366 -0.31628 -0.27125 Alpha virt. eigenvalues -- 0.01026 0.07461 0.09841 0.13820 0.14880 Alpha virt. eigenvalues -- 0.15489 0.17021 0.18594 0.19077 0.22115 Alpha virt. eigenvalues -- 0.22699 0.25649 0.31877 0.35452 0.49561 Alpha virt. eigenvalues -- 0.51849 0.52721 0.54763 0.58561 0.61339 Alpha virt. eigenvalues -- 0.66545 0.67923 0.69301 0.73164 0.75204 Alpha virt. eigenvalues -- 0.78069 0.80811 0.81687 0.86892 0.87936 Alpha virt. eigenvalues -- 0.88888 0.90709 0.92053 0.93606 0.94112 Alpha virt. eigenvalues -- 0.97183 0.97515 1.01939 1.05666 1.11180 Alpha virt. eigenvalues -- 1.12106 1.23230 1.35813 1.38814 1.42451 Alpha virt. eigenvalues -- 1.48237 1.56700 1.65368 1.67556 1.72956 Alpha virt. eigenvalues -- 1.73462 1.75723 1.79920 1.82875 1.84671 Alpha virt. eigenvalues -- 1.91299 1.96233 1.97629 2.00019 2.04458 Alpha virt. eigenvalues -- 2.08428 2.11616 2.24146 2.25113 2.30998 Alpha virt. eigenvalues -- 2.32953 2.37013 2.44530 2.50642 2.56878 Alpha virt. eigenvalues -- 2.61457 2.67997 2.77526 2.86168 2.98020 Alpha virt. eigenvalues -- 3.10628 3.84733 4.08307 4.20288 4.30031 Alpha virt. eigenvalues -- 4.33282 4.61105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100210 0.331599 -0.099011 0.011116 -0.083319 0.361070 2 C 0.331599 4.353858 0.274556 -0.006507 0.581997 -0.033176 3 O -0.099011 0.274556 8.258638 0.214261 -0.086748 0.002812 4 H 0.011116 -0.006507 0.214261 0.363784 0.011878 -0.000486 5 O -0.083319 0.581997 -0.086748 0.011878 8.028134 0.002304 6 H 0.361070 -0.033176 0.002812 -0.000486 0.002304 0.590583 7 C 0.361393 -0.040613 0.003130 -0.000357 0.003281 -0.041578 8 H -0.030245 0.005293 -0.000041 0.000004 0.000403 -0.002965 9 H -0.031319 -0.006607 0.000081 -0.000007 0.005141 0.005124 10 H -0.028880 -0.002773 0.000040 -0.000009 0.001563 -0.002686 11 C 0.360887 -0.033038 0.000228 -0.000279 -0.001382 -0.037129 12 H -0.030814 0.003918 -0.000000 0.000018 -0.000061 -0.005161 13 H -0.029774 -0.004700 0.005626 -0.000216 0.000008 -0.002804 14 H -0.037319 -0.003806 -0.000037 -0.000061 0.001167 0.005529 7 8 9 10 11 12 1 C 0.361393 -0.030245 -0.031319 -0.028880 0.360887 -0.030814 2 C -0.040613 0.005293 -0.006607 -0.002773 -0.033038 0.003918 3 O 0.003130 -0.000041 0.000081 0.000040 0.000228 -0.000000 4 H -0.000357 0.000004 -0.000007 -0.000009 -0.000279 0.000018 5 O 0.003281 0.000403 0.005141 0.001563 -0.001382 -0.000061 6 H -0.041578 -0.002965 0.005124 -0.002686 -0.037129 -0.005161 7 C 5.086172 0.364898 0.375807 0.374974 -0.047523 -0.003348 8 H 0.364898 0.581936 -0.029645 -0.029586 -0.004080 0.003427 9 H 0.375807 -0.029645 0.545713 -0.027588 -0.004349 -0.000373 10 H 0.374974 -0.029586 -0.027588 0.554655 0.004579 -0.000012 11 C -0.047523 -0.004080 -0.004349 0.004579 5.092058 0.374878 12 H -0.003348 0.003427 -0.000373 -0.000012 0.374878 0.561319 13 H 0.004765 -0.000034 -0.000036 -0.000169 0.371881 -0.027364 14 H -0.004411 -0.000166 0.004714 -0.000030 0.375453 -0.030449 13 14 1 C -0.029774 -0.037319 2 C -0.004700 -0.003806 3 O 0.005626 -0.000037 4 H -0.000216 -0.000061 5 O 0.000008 0.001167 6 H -0.002804 0.005529 7 C 0.004765 -0.004411 8 H -0.000034 -0.000166 9 H -0.000036 0.004714 10 H -0.000169 -0.000030 11 C 0.371881 0.375453 12 H -0.027364 -0.030449 13 H 0.545060 -0.028723 14 H -0.028723 0.561856 Mulliken charges: 1 1 C -0.155594 2 C 0.579997 3 O -0.573534 4 H 0.406861 5 O -0.464366 6 H 0.158564 7 C -0.436590 8 H 0.140800 9 H 0.163343 10 H 0.155921 11 C -0.452184 12 H 0.154022 13 H 0.166479 14 H 0.156282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002970 2 C 0.579997 3 O -0.166673 5 O -0.464366 7 C 0.023474 11 C 0.024598 Electronic spatial extent (au): = 605.4181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3517 Y= 1.3448 Z= -0.6288 Tot= 1.5256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7630 YY= -39.9965 ZZ= -36.8694 XY= -1.5270 XZ= 0.2180 YZ= 2.2886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4467 YY= -3.7869 ZZ= -0.6598 XY= -1.5270 XZ= 0.2180 YZ= 2.2886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.4444 YYY= 1.6292 ZZZ= 0.5622 XYY= 0.9119 XXY= 4.0452 XXZ= -0.5890 XZZ= -2.1286 YZZ= -0.3723 YYZ= -1.7858 XYZ= -3.4272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.8716 YYYY= -263.4149 ZZZZ= -89.0292 XXXY= -7.8664 XXXZ= -0.8368 YYYX= -3.4423 YYYZ= -0.1643 ZZZX= 0.8957 ZZZY= -3.4343 XXYY= -117.5059 XXZZ= -85.8710 YYZZ= -59.6173 XXYZ= 1.8841 YYXZ= 0.9815 ZZXY= -0.8023 N-N= 2.468928029000D+02 E-N=-1.212218618545D+03 KE= 3.048970521467D+02 B after Tr= 0.024367 0.002988 0.004965 Rot= 0.999521 -0.001011 0.010704 0.029022 Ang= -3.55 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,3,A3,4,D2,0 H,1,B5,2,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 Variables: B1=1.52015829 B2=1.35971075 B3=0.97578372 B4=1.21150171 B5=1.09804884 B6=1.53078732 B7=1.09536987 B8=1.09438883 B9=1.09442162 B10=1.54346031 B11=1.09524914 B12=1.09377593 B13=1.09624976 A1=111.65556763 A2=105.88619635 A3=122.0614209 A4=106.54685958 A5=110.76430918 A6=110.18398178 A7=110.72392903 A8=111.39362929 A9=109.60787619 A10=109.92601675 A11=111.37565089 A12=110.72518481 D1=-178.29901216 D2=0.72814644 D3=-46.35122409 D4=-165.73329105 D5=178.96245711 D6=-60.95605787 D7=58.65661736 D8=69.93753036 D9=-177.96211942 D10=-57.80537345 D11=62.90802635 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H8O2\JZHOU\24-Sep-2019\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8O2\\0,1\C,0.02214074 07,-0.0443902436,-0.0112974972\C,0.0363498591,-0.0030394897,1.50823185 04\O,1.2744496616,0.2851649666,1.9907879672\H,1.193995067,0.2631029767 ,2.9629989456\O,-0.9062606178,-0.2127102966,2.2398465224\H,0.562594094 4,0.8480921199,-0.3534913988\C,-1.4135974686,-0.0163542814,-0.54156119 01\H,-1.4122526422,-0.0278730267,-1.6368696638\H,-1.9751003526,-0.8854 838433,-0.1851692478\H,-1.9454096056,0.8796493216,-0.2067297825\C,0.80 12493077,-1.28270925,-0.5030551698\H,0.8252499996,-1.2980609415,-1.597 933692\H,1.8313165744,-1.2775844316,-0.1352495957\H,0.3169684412,-2.20 57502879,-0.1635985014\\Version=ES64L-G16RevC.01\State=1-A\HF=-307.710 2112\RMSD=6.440e-09\RMSF=7.765e-06\Dipole=0.5018006,0.0555673,-0.32462 74\Quadrupole=-2.1535825,0.310787,1.8427955,-0.3713726,3.0334607,0.594 6812\PG=C01 [X(C4H8O2)]\\@ The archive entry for this job was punched. WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 9 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:25:01 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.chk" ------ C4H8O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0221407407,-0.0443902436,-0.0112974972 C,0,0.0363498591,-0.0030394897,1.5082318504 O,0,1.2744496616,0.2851649666,1.9907879672 H,0,1.193995067,0.2631029767,2.9629989456 O,0,-0.9062606178,-0.2127102966,2.2398465224 H,0,0.5625940944,0.8480921199,-0.3534913988 C,0,-1.4135974686,-0.0163542814,-0.5415611901 H,0,-1.4122526422,-0.0278730267,-1.6368696638 H,0,-1.9751003526,-0.8854838433,-0.1851692478 H,0,-1.9454096056,0.8796493216,-0.2067297825 C,0,0.8012493077,-1.28270925,-0.5030551698 H,0,0.8252499996,-1.2980609415,-1.597933692 H,0,1.8313165744,-1.2775844316,-0.1352495957 H,0,0.3169684412,-2.2057502879,-0.1635985014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5202 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5308 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5435 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3597 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2115 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9758 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0954 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0944 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0938 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.5469 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.7643 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.6079 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8035 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 107.7197 calculate D2E/DX2 analytically ! ! A6 A(7,1,11) 112.1954 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.6556 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 126.2749 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.0614 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.8862 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 110.184 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 110.7239 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 111.3936 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 108.5368 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 108.3688 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 107.5319 calculate D2E/DX2 analytically ! ! A17 A(1,11,12) 109.926 calculate D2E/DX2 analytically ! ! A18 A(1,11,13) 111.3757 calculate D2E/DX2 analytically ! ! A19 A(1,11,14) 110.7252 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 108.3962 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 107.9042 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 108.412 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -46.3512 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 134.6715 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7333 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 15.2894 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 69.9375 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) -109.0398 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 178.9625 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -60.9561 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 58.6566 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,8) 61.5587 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,9) -178.3598 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,10) -58.7471 calculate D2E/DX2 analytically ! ! D13 D(11,1,7,8) -58.1967 calculate D2E/DX2 analytically ! ! D14 D(11,1,7,9) 61.8848 calculate D2E/DX2 analytically ! ! D15 D(11,1,7,10) -178.5025 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -177.9621 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -57.8054 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 62.908 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,12) -62.4174 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,13) 57.7393 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,14) 178.4527 calculate D2E/DX2 analytically ! ! D22 D(7,1,11,12) 58.5464 calculate D2E/DX2 analytically ! ! D23 D(7,1,11,13) 178.7032 calculate D2E/DX2 analytically ! ! D24 D(7,1,11,14) -60.5834 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -178.299 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,4) 0.7281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022141 -0.044390 -0.011297 2 6 0 0.036350 -0.003039 1.508232 3 8 0 1.274450 0.285165 1.990788 4 1 0 1.193995 0.263103 2.962999 5 8 0 -0.906261 -0.212710 2.239847 6 1 0 0.562594 0.848092 -0.353491 7 6 0 -1.413597 -0.016354 -0.541561 8 1 0 -1.412253 -0.027873 -1.636870 9 1 0 -1.975100 -0.885484 -0.185169 10 1 0 -1.945410 0.879649 -0.206730 11 6 0 0.801249 -1.282709 -0.503055 12 1 0 0.825250 -1.298061 -1.597934 13 1 0 1.831317 -1.277584 -0.135250 14 1 0 0.316968 -2.205750 -0.163599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520158 0.000000 3 O 2.384372 1.359711 0.000000 4 H 3.211578 1.878116 0.975784 0.000000 5 O 2.440883 1.211502 2.250646 2.271656 0.000000 6 H 1.098049 2.113616 2.513816 3.426367 3.163580 7 C 1.530787 2.510812 3.705307 4.377165 2.834109 8 H 2.168004 3.462763 4.525070 5.294902 3.913965 9 H 2.174084 2.773490 4.082252 4.612307 2.734181 10 H 2.182498 2.765430 3.943348 4.503684 2.873816 11 C 1.543460 2.503578 2.983522 3.815405 3.403527 12 H 2.175796 3.456546 3.948076 4.834802 4.347950 13 H 2.193000 2.747253 2.696724 3.518386 3.777482 14 H 2.186686 2.779514 3.429695 4.079219 3.353363 6 7 8 9 10 6 H 0.000000 7 C 2.165172 0.000000 8 H 2.512846 1.095370 0.000000 9 H 3.077907 1.094389 1.777562 0.000000 10 H 2.512492 1.094422 1.775712 1.765515 0.000000 11 C 2.149335 2.551604 2.785631 2.822580 3.508239 12 H 2.494714 2.787675 2.573191 3.163556 3.788723 13 H 2.485113 3.505033 3.786474 3.826884 4.349992 14 H 3.069584 2.816233 3.147044 2.645212 3.826213 11 12 13 14 11 C 0.000000 12 H 1.095249 0.000000 13 H 1.093776 1.775397 0.000000 14 H 1.096250 1.771882 1.776386 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 0.642726 0.167062 -0.390306 2 6 0 -0.784442 -0.199380 -0.016417 3 8 0 -1.668431 0.752769 -0.417402 4 1 0 -2.544491 0.448764 -0.113671 5 8 0 -1.136421 -1.193205 0.580375 6 1 0 0.616052 0.501458 -1.435858 7 6 0 1.567100 -1.045830 -0.257139 8 1 0 2.588603 -0.776061 -0.546261 9 1 0 1.582222 -1.409768 0.774853 10 1 0 1.235461 -1.872279 -0.893344 11 6 0 1.114653 1.357255 0.471666 12 1 0 2.129646 1.649037 0.181452 13 1 0 0.458105 2.223419 0.348992 14 1 0 1.132993 1.084268 1.533224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9015451 3.0662989 2.2106883 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.8928029000 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 3.55D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/416728/Gau-24717.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=17946332. 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) = -307.710211154 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17953694. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.37D-15 2.22D-09 XBig12= 3.42D+01 3.08D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.37D-15 2.22D-09 XBig12= 9.01D+00 1.08D+00. 42 vectors produced by pass 2 Test12= 4.37D-15 2.22D-09 XBig12= 4.77D-02 3.01D-02. 42 vectors produced by pass 3 Test12= 4.37D-15 2.22D-09 XBig12= 1.03D-04 1.78D-03. 42 vectors produced by pass 4 Test12= 4.37D-15 2.22D-09 XBig12= 8.77D-08 3.88D-05. 19 vectors produced by pass 5 Test12= 4.37D-15 2.22D-09 XBig12= 8.19D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 4.37D-15 2.22D-09 XBig12= 5.21D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 47.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19433 -19.13783 -10.31642 -10.20798 -10.18694 Alpha occ. eigenvalues -- -10.17796 -1.10224 -1.01178 -0.80705 -0.69057 Alpha occ. eigenvalues -- -0.66051 -0.56783 -0.50143 -0.47846 -0.45836 Alpha occ. eigenvalues -- -0.43364 -0.41211 -0.39671 -0.38890 -0.36207 Alpha occ. eigenvalues -- -0.34921 -0.34366 -0.31628 -0.27125 Alpha virt. eigenvalues -- 0.01026 0.07461 0.09841 0.13820 0.14880 Alpha virt. eigenvalues -- 0.15489 0.17021 0.18594 0.19077 0.22115 Alpha virt. eigenvalues -- 0.22699 0.25649 0.31877 0.35452 0.49561 Alpha virt. eigenvalues -- 0.51849 0.52721 0.54763 0.58561 0.61339 Alpha virt. eigenvalues -- 0.66545 0.67923 0.69301 0.73164 0.75204 Alpha virt. eigenvalues -- 0.78069 0.80811 0.81687 0.86892 0.87936 Alpha virt. eigenvalues -- 0.88888 0.90709 0.92053 0.93606 0.94112 Alpha virt. eigenvalues -- 0.97183 0.97515 1.01939 1.05666 1.11180 Alpha virt. eigenvalues -- 1.12106 1.23230 1.35813 1.38814 1.42451 Alpha virt. eigenvalues -- 1.48237 1.56700 1.65368 1.67556 1.72956 Alpha virt. eigenvalues -- 1.73462 1.75723 1.79920 1.82875 1.84671 Alpha virt. eigenvalues -- 1.91299 1.96233 1.97629 2.00019 2.04458 Alpha virt. eigenvalues -- 2.08428 2.11616 2.24146 2.25113 2.30998 Alpha virt. eigenvalues -- 2.32953 2.37013 2.44530 2.50642 2.56878 Alpha virt. eigenvalues -- 2.61456 2.67997 2.77526 2.86168 2.98020 Alpha virt. eigenvalues -- 3.10628 3.84733 4.08307 4.20288 4.30031 Alpha virt. eigenvalues -- 4.33282 4.61105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100210 0.331599 -0.099011 0.011116 -0.083319 0.361070 2 C 0.331599 4.353858 0.274556 -0.006507 0.581997 -0.033176 3 O -0.099011 0.274556 8.258638 0.214261 -0.086748 0.002812 4 H 0.011116 -0.006507 0.214261 0.363784 0.011878 -0.000486 5 O -0.083319 0.581997 -0.086748 0.011878 8.028134 0.002304 6 H 0.361070 -0.033176 0.002812 -0.000486 0.002304 0.590583 7 C 0.361393 -0.040613 0.003130 -0.000357 0.003281 -0.041578 8 H -0.030245 0.005293 -0.000041 0.000004 0.000403 -0.002965 9 H -0.031319 -0.006607 0.000081 -0.000007 0.005141 0.005124 10 H -0.028880 -0.002773 0.000040 -0.000009 0.001563 -0.002686 11 C 0.360887 -0.033038 0.000228 -0.000279 -0.001382 -0.037129 12 H -0.030814 0.003918 -0.000000 0.000018 -0.000061 -0.005161 13 H -0.029774 -0.004700 0.005626 -0.000216 0.000008 -0.002804 14 H -0.037319 -0.003806 -0.000037 -0.000061 0.001167 0.005529 7 8 9 10 11 12 1 C 0.361393 -0.030245 -0.031319 -0.028880 0.360887 -0.030814 2 C -0.040613 0.005293 -0.006607 -0.002773 -0.033038 0.003918 3 O 0.003130 -0.000041 0.000081 0.000040 0.000228 -0.000000 4 H -0.000357 0.000004 -0.000007 -0.000009 -0.000279 0.000018 5 O 0.003281 0.000403 0.005141 0.001563 -0.001382 -0.000061 6 H -0.041578 -0.002965 0.005124 -0.002686 -0.037129 -0.005161 7 C 5.086171 0.364898 0.375807 0.374974 -0.047523 -0.003348 8 H 0.364898 0.581936 -0.029645 -0.029586 -0.004080 0.003427 9 H 0.375807 -0.029645 0.545713 -0.027588 -0.004349 -0.000373 10 H 0.374974 -0.029586 -0.027588 0.554655 0.004579 -0.000012 11 C -0.047523 -0.004080 -0.004349 0.004579 5.092058 0.374878 12 H -0.003348 0.003427 -0.000373 -0.000012 0.374878 0.561319 13 H 0.004765 -0.000034 -0.000036 -0.000169 0.371881 -0.027364 14 H -0.004411 -0.000166 0.004714 -0.000030 0.375453 -0.030449 13 14 1 C -0.029774 -0.037319 2 C -0.004700 -0.003806 3 O 0.005626 -0.000037 4 H -0.000216 -0.000061 5 O 0.000008 0.001167 6 H -0.002804 0.005529 7 C 0.004765 -0.004411 8 H -0.000034 -0.000166 9 H -0.000036 0.004714 10 H -0.000169 -0.000030 11 C 0.371881 0.375453 12 H -0.027364 -0.030449 13 H 0.545060 -0.028723 14 H -0.028723 0.561856 Mulliken charges: 1 1 C -0.155594 2 C 0.579997 3 O -0.573534 4 H 0.406861 5 O -0.464366 6 H 0.158564 7 C -0.436590 8 H 0.140800 9 H 0.163343 10 H 0.155921 11 C -0.452185 12 H 0.154022 13 H 0.166479 14 H 0.156282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002970 2 C 0.579997 3 O -0.166673 5 O -0.464366 7 C 0.023474 11 C 0.024598 APT charges: 1 1 C 0.036939 2 C 1.025862 3 O -0.679584 4 H 0.272815 5 O -0.689015 6 H -0.035515 7 C 0.066749 8 H -0.021846 9 H 0.001271 10 H -0.015630 11 C 0.077566 12 H -0.020714 13 H -0.005277 14 H -0.013621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001424 2 C 1.025862 3 O -0.406769 5 O -0.689015 7 C 0.030544 11 C 0.037954 Electronic spatial extent (au): = 605.4181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3517 Y= 1.3448 Z= -0.6288 Tot= 1.5256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7630 YY= -39.9965 ZZ= -36.8694 XY= -1.5270 XZ= 0.2180 YZ= 2.2886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4467 YY= -3.7869 ZZ= -0.6598 XY= -1.5270 XZ= 0.2180 YZ= 2.2886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.4444 YYY= 1.6292 ZZZ= 0.5622 XYY= 0.9119 XXY= 4.0452 XXZ= -0.5890 XZZ= -2.1286 YZZ= -0.3722 YYZ= -1.7858 XYZ= -3.4272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.8716 YYYY= -263.4149 ZZZZ= -89.0292 XXXY= -7.8664 XXXZ= -0.8368 YYYX= -3.4422 YYYZ= -0.1643 ZZZX= 0.8957 ZZZY= -3.4343 XXYY= -117.5059 XXZZ= -85.8710 YYZZ= -59.6173 XXYZ= 1.8841 YYXZ= 0.9815 ZZXY= -0.8023 N-N= 2.468928029000D+02 E-N=-1.212218622150D+03 KE= 3.048970535739D+02 Exact polarizability: 52.692 -0.180 49.042 -0.798 -2.562 39.639 Approx polarizability: 66.027 1.006 71.406 -1.601 -9.680 58.751 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 --- -2.3111 -0.0012 -0.0009 -0.0009 2.0199 3.8939 Low frequencies --- 34.9896 212.7608 229.4391 Diagonal vibrational polarizability: 9.5373100 9.1985059 13.6660765 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 -- 34.9885 212.7607 229.4391 Red. masses -- 4.8719 1.0291 1.3643 Frc consts -- 0.0035 0.0274 0.0423 IR Inten -- 0.4374 0.0319 0.0803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.06 2 6 0.00 0.03 0.01 -0.00 -0.00 0.00 -0.02 0.01 0.03 3 8 -0.05 -0.13 -0.26 0.00 0.00 0.01 -0.04 -0.03 -0.04 4 1 -0.03 -0.10 -0.19 0.00 0.01 0.01 -0.05 -0.09 -0.13 5 8 0.05 0.16 0.26 -0.01 -0.00 0.00 -0.03 -0.03 -0.04 6 1 -0.02 0.23 0.06 -0.00 -0.02 -0.01 -0.04 0.03 0.06 7 6 -0.03 0.01 -0.21 -0.00 -0.01 0.02 -0.03 0.02 0.03 8 1 -0.02 0.05 -0.14 0.10 0.10 0.50 -0.08 -0.06 -0.22 9 1 -0.06 -0.18 -0.27 -0.42 -0.30 -0.08 0.17 0.15 0.07 10 1 -0.02 0.14 -0.37 0.28 0.16 -0.36 -0.19 -0.06 0.21 11 6 0.02 -0.11 0.21 0.01 0.01 -0.03 0.12 0.02 0.00 12 1 0.02 -0.06 0.24 -0.10 0.18 -0.23 -0.06 0.24 -0.39 13 1 0.03 -0.08 0.37 -0.15 -0.08 0.15 -0.08 -0.07 0.37 14 1 0.04 -0.30 0.16 0.27 -0.04 -0.05 0.61 -0.10 -0.04 4 5 6 A A A Frequencies -- 242.7682 300.8267 348.1905 Red. masses -- 2.3858 2.4067 2.4946 Frc consts -- 0.0828 0.1283 0.1782 IR Inten -- 0.8467 2.0073 1.9871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -0.02 0.03 0.01 -0.11 0.04 0.02 0.13 2 6 -0.00 -0.05 0.01 0.05 0.04 -0.10 0.06 -0.02 0.08 3 8 0.13 0.08 -0.00 -0.01 0.03 0.03 0.13 -0.01 -0.04 4 1 0.08 0.23 0.02 0.04 0.03 0.18 0.07 0.02 -0.19 5 8 -0.13 0.03 0.06 0.19 0.05 -0.00 0.01 -0.05 -0.00 6 1 -0.05 -0.08 -0.01 0.14 0.01 -0.11 -0.03 0.02 0.13 7 6 0.16 0.03 -0.06 -0.11 -0.08 0.07 -0.12 -0.12 -0.10 8 1 0.07 0.15 -0.24 -0.07 -0.30 -0.00 -0.10 -0.30 -0.20 9 1 0.39 0.12 -0.03 -0.15 0.12 0.14 -0.07 -0.31 -0.17 10 1 0.17 -0.07 0.06 -0.26 -0.16 0.25 -0.39 0.07 -0.20 11 6 -0.15 -0.04 0.00 -0.13 -0.04 0.04 -0.08 0.18 0.01 12 1 -0.30 0.29 -0.17 -0.25 0.30 -0.02 -0.12 0.29 -0.02 13 1 -0.43 -0.23 0.22 -0.39 -0.20 0.31 -0.22 0.05 -0.18 14 1 0.13 -0.16 -0.03 0.06 -0.28 -0.03 -0.09 0.39 0.06 7 8 9 A A A Frequencies -- 488.6810 596.8813 630.6547 Red. masses -- 3.6193 2.7669 1.4046 Frc consts -- 0.5092 0.5808 0.3291 IR Inten -- 18.0373 29.3402 70.5644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.07 -0.08 -0.11 -0.10 0.12 -0.04 -0.03 0.08 2 6 0.01 -0.10 0.06 -0.06 0.10 0.10 -0.06 -0.04 -0.06 3 8 0.24 0.02 -0.05 -0.05 0.14 -0.05 -0.03 0.03 -0.08 4 1 0.08 0.36 -0.18 -0.21 -0.05 -0.72 0.05 0.60 0.71 5 8 0.04 -0.13 0.05 0.19 -0.04 -0.02 0.07 -0.04 0.01 6 1 -0.30 0.09 -0.07 -0.13 -0.15 0.10 0.04 0.00 0.09 7 6 -0.18 0.19 0.03 0.03 -0.03 0.01 0.01 -0.01 0.01 8 1 -0.15 0.16 0.14 -0.06 0.26 -0.06 -0.03 0.08 -0.05 9 1 -0.32 0.34 0.09 0.23 -0.15 -0.04 0.11 -0.10 -0.02 10 1 -0.10 0.09 0.13 0.18 -0.01 -0.09 0.02 0.02 -0.05 11 6 0.01 -0.07 -0.02 -0.05 -0.09 -0.04 0.01 0.02 0.02 12 1 0.06 -0.27 -0.03 -0.06 -0.14 -0.13 -0.00 -0.05 -0.11 13 1 0.19 0.09 0.14 -0.04 -0.09 -0.10 0.05 0.04 -0.05 14 1 0.02 -0.23 -0.06 0.00 0.03 -0.01 0.10 0.15 0.05 10 11 12 A A A Frequencies -- 755.3214 786.6757 918.4947 Red. masses -- 3.5224 2.7238 2.3547 Frc consts -- 1.1840 0.9931 1.1704 IR Inten -- 39.6060 18.4739 4.0645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.07 0.08 0.06 -0.14 0.19 0.05 0.08 2 6 0.15 0.21 0.23 -0.06 0.05 0.24 -0.03 -0.04 0.00 3 8 0.03 -0.14 -0.05 -0.07 0.05 -0.09 -0.06 0.05 -0.01 4 1 0.26 -0.07 0.70 -0.15 0.43 0.07 -0.10 0.13 -0.06 5 8 -0.02 0.08 -0.15 -0.01 -0.13 0.00 -0.01 -0.05 0.04 6 1 -0.24 -0.12 0.04 -0.19 -0.03 -0.16 0.34 0.01 0.06 7 6 -0.05 0.05 0.01 0.09 -0.08 -0.02 -0.02 0.16 0.03 8 1 -0.09 0.18 -0.01 0.19 -0.30 0.13 0.03 -0.19 -0.09 9 1 0.03 0.00 -0.01 -0.16 0.11 0.05 -0.08 -0.10 -0.06 10 1 0.00 0.08 -0.04 0.06 -0.17 0.11 -0.44 0.43 -0.11 11 6 -0.06 -0.13 -0.08 0.04 0.06 -0.00 0.00 -0.16 -0.10 12 1 -0.06 -0.07 -0.01 0.08 0.29 0.37 -0.04 0.09 0.01 13 1 -0.11 -0.18 -0.10 -0.07 -0.00 0.15 -0.21 -0.35 -0.27 14 1 -0.12 -0.15 -0.08 -0.19 -0.24 -0.07 -0.11 -0.04 -0.06 13 14 15 A A A Frequencies -- 948.8301 982.4575 1120.1352 Red. masses -- 1.1528 1.4544 1.8166 Frc consts -- 0.6115 0.8271 1.3429 IR Inten -- 1.0727 2.1597 74.1244 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.00 0.03 -0.09 -0.03 0.02 0.16 -0.07 2 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.08 0.06 0.04 3 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.08 0.03 4 1 -0.01 -0.00 -0.01 -0.01 0.02 -0.01 -0.14 0.30 -0.14 5 8 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.05 0.38 0.13 0.12 -0.28 -0.09 0.52 0.36 -0.02 7 6 -0.02 0.00 -0.07 -0.13 0.03 0.01 -0.03 -0.10 0.06 8 1 0.05 0.01 0.17 -0.27 0.50 -0.07 -0.16 0.28 -0.09 9 1 -0.23 0.38 0.07 0.18 0.03 -0.00 0.34 -0.19 0.01 10 1 0.18 -0.26 0.18 0.21 -0.04 -0.08 0.24 -0.08 -0.10 11 6 0.03 -0.05 0.05 0.11 0.04 0.02 -0.03 -0.05 -0.01 12 1 -0.07 0.10 -0.15 0.08 0.46 0.34 -0.07 -0.07 -0.16 13 1 -0.14 -0.24 -0.36 -0.21 -0.21 -0.05 0.02 -0.02 -0.11 14 1 0.06 0.42 0.17 -0.18 -0.01 0.01 0.06 0.09 0.02 16 17 18 A A A Frequencies -- 1132.7841 1175.4309 1216.7031 Red. masses -- 2.1175 2.4848 1.7837 Frc consts -- 1.6009 2.0227 1.5557 IR Inten -- 42.6449 149.5248 35.4676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 0.15 0.08 0.13 0.08 -0.11 0.07 -0.12 2 6 -0.08 -0.01 -0.10 0.16 -0.10 -0.00 0.07 -0.04 0.00 3 8 0.05 -0.05 0.04 -0.07 0.13 -0.06 -0.01 0.06 -0.03 4 1 -0.04 0.12 -0.05 0.18 -0.39 0.20 0.14 -0.27 0.12 5 8 0.02 0.05 -0.01 -0.04 -0.06 0.05 -0.01 -0.02 0.01 6 1 -0.44 0.20 0.17 -0.04 0.26 0.12 -0.40 0.17 -0.08 7 6 0.06 -0.06 -0.02 -0.08 -0.09 -0.02 0.04 -0.02 0.12 8 1 0.10 -0.12 0.10 -0.17 0.37 0.07 -0.03 -0.08 -0.19 9 1 -0.02 0.02 0.02 0.19 0.12 0.06 0.22 -0.41 -0.03 10 1 0.08 -0.15 0.08 0.35 -0.26 -0.00 -0.11 0.24 -0.14 11 6 0.08 -0.04 -0.11 -0.05 -0.00 -0.08 0.07 -0.05 0.06 12 1 0.09 0.34 0.33 0.02 -0.17 -0.01 -0.04 0.21 -0.05 13 1 -0.22 -0.25 -0.00 0.04 0.08 0.12 -0.13 -0.23 -0.25 14 1 -0.32 -0.28 -0.17 -0.04 -0.28 -0.15 -0.05 0.27 0.13 19 20 21 A A A Frequencies -- 1317.4189 1350.4927 1409.6237 Red. masses -- 1.4384 1.4051 1.6842 Frc consts -- 1.4709 1.5099 1.9717 IR Inten -- 1.2153 3.4058 20.5527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.00 0.01 -0.15 -0.03 -0.15 0.02 0.02 2 6 -0.10 0.07 0.02 0.06 -0.02 0.02 0.15 -0.05 0.03 3 8 0.05 0.04 -0.03 -0.03 -0.01 0.01 -0.04 0.00 0.00 4 1 0.32 -0.55 0.26 -0.14 0.23 -0.12 -0.15 0.25 -0.12 5 8 0.01 -0.06 0.02 -0.00 0.02 -0.01 -0.02 0.02 -0.01 6 1 0.57 0.29 0.10 -0.08 0.80 0.28 0.57 -0.10 -0.03 7 6 0.03 0.02 -0.01 -0.00 0.02 0.05 0.01 0.04 -0.03 8 1 0.06 -0.10 0.01 -0.07 0.07 -0.12 0.10 -0.21 0.07 9 1 -0.08 -0.01 -0.02 -0.01 -0.10 0.01 -0.01 -0.13 -0.08 10 1 -0.05 -0.00 0.05 -0.10 0.14 -0.06 0.06 -0.14 0.16 11 6 0.02 0.01 -0.04 0.00 0.05 -0.05 0.06 0.06 0.03 12 1 0.04 0.11 0.11 0.08 -0.03 0.13 0.04 -0.18 -0.21 13 1 -0.03 0.00 0.10 -0.02 0.06 0.13 -0.29 -0.24 -0.14 14 1 -0.09 -0.06 -0.05 -0.03 -0.16 -0.10 -0.24 -0.27 -0.06 22 23 24 A A A Frequencies -- 1433.0510 1450.1727 1518.3584 Red. masses -- 1.4236 1.2377 1.0428 Frc consts -- 1.7225 1.5336 1.4165 IR Inten -- 7.2140 10.2877 2.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.01 2 6 0.09 -0.04 0.01 -0.03 0.02 -0.01 0.00 0.00 -0.00 3 8 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.09 0.14 -0.06 0.03 -0.05 0.02 -0.00 0.01 -0.00 5 8 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 6 1 0.30 -0.08 -0.03 -0.04 -0.03 -0.02 -0.03 0.07 0.02 7 6 0.07 -0.06 -0.01 0.07 -0.09 0.01 0.00 -0.00 -0.04 8 1 -0.05 0.30 -0.05 -0.12 0.44 -0.13 0.08 0.24 0.50 9 1 -0.28 0.21 0.08 -0.33 0.31 0.15 0.29 -0.14 -0.08 10 1 -0.29 0.12 -0.04 -0.34 0.22 -0.15 -0.41 -0.03 0.23 11 6 -0.01 -0.08 -0.06 0.02 0.06 0.05 0.00 -0.01 0.03 12 1 -0.03 0.33 0.26 0.01 -0.22 -0.25 -0.15 0.30 -0.22 13 1 0.21 0.15 0.30 -0.19 -0.15 -0.23 0.27 0.17 -0.17 14 1 0.03 0.41 0.08 -0.11 -0.30 -0.05 -0.15 -0.20 -0.03 25 26 27 A A A Frequencies -- 1519.1507 1531.3111 1542.2257 Red. masses -- 1.0478 1.0442 1.0655 Frc consts -- 1.4248 1.4427 1.4932 IR Inten -- 1.3548 7.9856 13.8656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 -0.02 0.01 -0.02 0.05 0.01 -0.01 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 3 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 6 1 0.01 0.01 0.00 -0.00 -0.01 -0.03 -0.11 -0.00 -0.02 7 6 -0.04 -0.03 -0.00 0.00 -0.01 -0.03 0.01 0.02 -0.01 8 1 0.11 -0.22 0.27 0.08 0.13 0.37 -0.05 0.24 0.01 9 1 0.41 0.41 0.14 0.25 -0.01 -0.02 -0.12 -0.31 -0.12 10 1 -0.01 0.27 -0.38 -0.29 0.04 0.08 -0.13 -0.18 0.32 11 6 0.03 0.00 -0.01 -0.02 0.03 -0.02 0.03 0.00 -0.02 12 1 -0.01 -0.09 -0.20 0.21 -0.33 0.43 0.04 -0.26 -0.20 13 1 -0.09 -0.04 0.31 -0.30 -0.21 -0.04 -0.21 -0.10 0.48 14 1 -0.33 0.17 0.04 0.44 0.12 0.01 -0.37 0.32 0.07 28 29 30 A A A Frequencies -- 1842.9652 3049.0671 3054.8238 Red. masses -- 9.6140 1.0787 1.0398 Frc consts -- 19.2393 5.9085 5.7170 IR Inten -- 251.9580 8.2093 23.7108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.00 0.02 -0.07 -0.00 0.01 -0.02 2 6 0.26 0.56 -0.35 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 8 -0.01 -0.05 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.21 0.39 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 8 -0.14 -0.36 0.22 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.18 -0.06 0.01 0.01 -0.29 0.88 0.00 -0.10 0.30 7 6 0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 8 1 0.04 -0.11 0.03 0.09 0.03 -0.02 -0.14 -0.04 0.04 9 1 0.06 0.02 -0.02 0.00 0.01 -0.03 0.00 0.05 -0.15 10 1 0.04 0.02 -0.02 -0.03 -0.06 -0.05 0.04 0.08 0.06 11 6 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.02 -0.03 -0.03 12 1 -0.01 0.01 0.05 -0.11 -0.03 0.04 0.51 0.14 -0.16 13 1 -0.00 -0.00 0.00 0.06 -0.08 0.02 -0.27 0.34 -0.06 14 1 0.04 0.04 0.00 -0.00 0.08 -0.29 0.00 -0.15 0.56 31 32 33 A A A Frequencies -- 3061.6049 3120.8955 3129.8169 Red. masses -- 1.0358 1.1028 1.1027 Frc consts -- 5.7201 6.3287 6.3641 IR Inten -- 18.9432 15.2299 31.0949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 -0.01 -0.00 0.03 -0.09 0.00 0.02 -0.05 7 6 -0.04 0.03 -0.00 0.01 0.01 -0.01 -0.07 -0.06 0.00 8 1 0.58 0.16 -0.17 -0.15 -0.04 0.04 0.66 0.17 -0.19 9 1 -0.00 -0.16 0.49 0.00 -0.05 0.16 -0.02 0.07 -0.24 10 1 -0.17 -0.39 -0.31 -0.01 -0.04 -0.04 0.18 0.46 0.37 11 6 -0.00 -0.01 -0.01 -0.05 -0.03 0.07 -0.01 -0.01 0.01 12 1 0.13 0.04 -0.04 0.65 0.17 -0.18 0.13 0.04 -0.03 13 1 -0.08 0.10 -0.02 -0.07 0.07 0.00 -0.03 0.04 -0.00 14 1 0.00 -0.05 0.17 -0.02 0.17 -0.64 -0.00 0.03 -0.13 34 35 36 A A A Frequencies -- 3138.0647 3140.3260 3683.5278 Red. masses -- 1.1026 1.1025 1.0640 Frc consts -- 6.3972 6.4056 8.5059 IR Inten -- 25.1766 21.4689 42.5584 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 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.02 0.02 4 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.91 0.29 -0.30 5 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 0.00 -0.03 0.10 -0.00 0.02 -0.06 0.00 -0.00 0.00 7 6 -0.00 -0.01 -0.09 0.00 0.00 0.01 -0.00 -0.00 -0.00 8 1 -0.17 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.00 -0.26 0.73 -0.00 0.04 -0.12 -0.00 0.00 -0.00 10 1 0.18 0.42 0.31 -0.03 -0.08 -0.06 0.00 0.00 0.00 11 6 0.02 -0.00 -0.00 0.07 -0.05 0.02 -0.00 0.00 -0.00 12 1 -0.13 -0.04 0.04 -0.34 -0.11 0.11 0.00 0.00 0.00 13 1 -0.08 0.11 -0.02 -0.52 0.68 -0.10 0.00 -0.00 0.00 14 1 0.00 -0.01 0.04 0.01 0.06 -0.27 -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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 368.198430 588.573154 816.370709 X 0.999709 -0.024008 0.002499 Y 0.023867 0.998654 0.046043 Z -0.003601 -0.045970 0.998936 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23524 0.14716 0.10610 Rotational constants (GHZ): 4.90155 3.06630 2.21069 Zero-point vibrational energy 313510.8 (Joules/Mol) 74.93089 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.34 306.12 330.11 349.29 432.82 (Kelvin) 500.97 703.10 858.78 907.37 1086.74 1131.85 1321.51 1365.15 1413.54 1611.62 1629.82 1691.18 1750.56 1895.47 1943.06 2028.13 2061.84 2086.48 2184.58 2185.72 2203.22 2218.92 2651.62 4386.93 4395.21 4404.97 4490.27 4503.11 4514.98 4518.23 5299.77 Zero-point correction= 0.119410 (Hartree/Particle) Thermal correction to Energy= 0.126430 Thermal correction to Enthalpy= 0.127374 Thermal correction to Gibbs Free Energy= 0.088177 Sum of electronic and zero-point Energies= -307.590801 Sum of electronic and thermal Energies= -307.583781 Sum of electronic and thermal Enthalpies= -307.582837 Sum of electronic and thermal Free Energies= -307.622034 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.336 24.355 82.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.673 Vibrational 77.558 18.393 16.485 Vibration 1 0.594 1.982 5.524 Vibration 2 0.644 1.821 2.020 Vibration 3 0.652 1.796 1.883 Vibration 4 0.659 1.775 1.783 Vibration 5 0.693 1.672 1.412 Vibration 6 0.726 1.579 1.174 Vibration 7 0.845 1.275 0.687 Vibration 8 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.276207D-40 -40.558766 -93.390010 Total V=0 0.232253D+15 14.365961 33.078847 Vib (Bot) 0.564856D-53 -53.248062 -122.608195 Vib (Bot) 1 0.591562D+01 0.772001 1.777597 Vib (Bot) 2 0.932479D+00 -0.030361 -0.069908 Vib (Bot) 3 0.858644D+00 -0.066187 -0.152401 Vib (Bot) 4 0.806663D+00 -0.093308 -0.214850 Vib (Bot) 5 0.631885D+00 -0.199362 -0.459048 Vib (Bot) 6 0.530501D+00 -0.275313 -0.633933 Vib (Bot) 7 0.339683D+00 -0.468927 -1.079744 Vib (Bot) 8 0.250968D+00 -0.600381 -1.382429 Vib (V=0) 0.474968D+02 1.676664 3.860662 Vib (V=0) 1 0.643672D+01 0.808664 1.862019 Vib (V=0) 2 0.155807D+01 0.192588 0.443450 Vib (V=0) 3 0.149361D+01 0.174238 0.401199 Vib (V=0) 4 0.144905D+01 0.161085 0.370911 Vib (V=0) 5 0.130578D+01 0.115869 0.266799 Vib (V=0) 6 0.122899D+01 0.089550 0.206196 Vib (V=0) 7 0.110447D+01 0.043154 0.099366 Vib (V=0) 8 0.105945D+01 0.025081 0.057751 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511566 17.296020 Rotational 0.150567D+06 5.177730 11.922165 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005021 0.000009520 0.000027208 2 6 0.000013246 0.000015195 -0.000016306 3 8 -0.000001971 -0.000003516 -0.000003276 4 1 0.000000538 -0.000001129 -0.000005160 5 8 -0.000007641 -0.000006285 -0.000005185 6 1 0.000005179 -0.000001063 0.000000626 7 6 0.000010088 -0.000002603 0.000004467 8 1 0.000001308 0.000001752 -0.000000373 9 1 -0.000005095 -0.000000920 -0.000000912 10 1 -0.000007032 -0.000004626 0.000000224 11 6 -0.000015908 0.000006248 0.000009125 12 1 0.000004167 -0.000001560 -0.000001487 13 1 0.000006495 -0.000002413 -0.000005478 14 1 0.000001646 -0.000008599 -0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027208 RMS 0.000007765 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029625 RMS 0.000005768 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 --- 0.00067 0.00215 0.00281 0.02249 0.03542 Eigenvalues --- 0.04047 0.04577 0.04701 0.04818 0.04864 Eigenvalues --- 0.05069 0.05305 0.12384 0.12714 0.12907 Eigenvalues --- 0.13439 0.14820 0.15494 0.15615 0.17515 Eigenvalues --- 0.18457 0.21016 0.24429 0.28543 0.30291 Eigenvalues --- 0.33118 0.33765 0.33936 0.34055 0.34237 Eigenvalues --- 0.34733 0.34927 0.34995 0.39951 0.49476 Eigenvalues --- 0.88818 Angle between quadratic step and forces= 78.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027755 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87268 -0.00003 0.00000 -0.00011 -0.00011 2.87257 R2 2.07501 0.00000 0.00000 0.00001 0.00001 2.07502 R3 2.89277 -0.00000 0.00000 -0.00001 -0.00001 2.89276 R4 2.91672 0.00000 0.00000 0.00002 0.00002 2.91673 R5 2.56948 -0.00001 0.00000 -0.00002 -0.00002 2.56946 R6 2.28941 0.00000 0.00000 0.00001 0.00001 2.28942 R7 1.84396 -0.00000 0.00000 -0.00001 -0.00001 1.84395 R8 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 R9 2.06810 0.00000 0.00000 0.00001 0.00001 2.06811 R10 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06815 R11 2.06972 0.00000 0.00000 0.00001 0.00001 2.06973 R12 2.06694 0.00000 0.00000 0.00001 0.00001 2.06695 R13 2.07161 0.00001 0.00000 0.00001 0.00001 2.07163 A1 1.85959 -0.00000 0.00000 0.00001 0.00001 1.85960 A2 1.93320 0.00000 0.00000 0.00005 0.00005 1.93325 A3 1.91302 0.00000 0.00000 0.00003 0.00003 1.91305 A4 1.91643 0.00000 0.00000 0.00004 0.00004 1.91648 A5 1.88006 0.00000 0.00000 -0.00004 -0.00004 1.88002 A6 1.95818 -0.00001 0.00000 -0.00009 -0.00009 1.95809 A7 1.94876 -0.00000 0.00000 0.00001 0.00001 1.94877 A8 2.20391 -0.00001 0.00000 -0.00004 -0.00004 2.20387 A9 2.13037 0.00001 0.00000 0.00003 0.00003 2.13041 A10 1.84806 -0.00000 0.00000 0.00000 0.00000 1.84807 A11 1.92307 -0.00000 0.00000 -0.00004 -0.00004 1.92304 A12 1.93250 0.00000 0.00000 0.00003 0.00003 1.93253 A13 1.94419 0.00001 0.00000 0.00008 0.00008 1.94427 A14 1.89433 -0.00000 0.00000 -0.00002 -0.00002 1.89430 A15 1.89139 -0.00000 0.00000 0.00000 0.00000 1.89139 A16 1.87679 -0.00001 0.00000 -0.00006 -0.00006 1.87673 A17 1.91857 0.00000 0.00000 -0.00000 -0.00000 1.91857 A18 1.94387 0.00001 0.00000 0.00005 0.00005 1.94392 A19 1.93252 0.00001 0.00000 0.00007 0.00007 1.93259 A20 1.89187 -0.00001 0.00000 -0.00008 -0.00008 1.89179 A21 1.88328 -0.00001 0.00000 -0.00004 -0.00004 1.88325 A22 1.89215 -0.00001 0.00000 -0.00001 -0.00001 1.89214 D1 -0.80898 -0.00000 0.00000 -0.00025 -0.00025 -0.80923 D2 2.35046 0.00000 0.00000 -0.00019 -0.00019 2.35027 D3 -2.89259 -0.00001 0.00000 -0.00034 -0.00034 -2.89293 D4 0.26685 -0.00000 0.00000 -0.00027 -0.00027 0.26658 D5 1.22064 0.00000 0.00000 -0.00028 -0.00028 1.22036 D6 -1.90310 0.00000 0.00000 -0.00021 -0.00021 -1.90332 D7 3.12348 -0.00000 0.00000 -0.00057 -0.00057 3.12291 D8 -1.06388 -0.00000 0.00000 -0.00061 -0.00061 -1.06449 D9 1.02375 -0.00000 0.00000 -0.00060 -0.00060 1.02315 D10 1.07440 -0.00000 0.00000 -0.00064 -0.00064 1.07376 D11 -3.11297 -0.00000 0.00000 -0.00068 -0.00068 -3.11364 D12 -1.02533 -0.00000 0.00000 -0.00067 -0.00067 -1.02600 D13 -1.01572 -0.00000 0.00000 -0.00056 -0.00056 -1.01629 D14 1.08009 -0.00000 0.00000 -0.00060 -0.00060 1.07950 D15 -3.11546 -0.00000 0.00000 -0.00059 -0.00059 -3.11605 D16 -3.10602 0.00000 0.00000 -0.00004 -0.00004 -3.10606 D17 -1.00889 -0.00000 0.00000 -0.00011 -0.00011 -1.00900 D18 1.09795 0.00000 0.00000 -0.00004 -0.00004 1.09792 D19 -1.08939 0.00000 0.00000 -0.00003 -0.00003 -1.08942 D20 1.00774 -0.00000 0.00000 -0.00010 -0.00010 1.00764 D21 3.11459 0.00000 0.00000 -0.00003 -0.00003 3.11456 D22 1.02183 0.00000 0.00000 -0.00006 -0.00006 1.02177 D23 3.11896 -0.00000 0.00000 -0.00013 -0.00013 3.11883 D24 -1.05738 0.00000 0.00000 -0.00006 -0.00006 -1.05744 D25 -3.11190 0.00000 0.00000 0.00005 0.00005 -3.11186 D26 0.01271 -0.00000 0.00000 -0.00002 -0.00002 0.01269 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-9.242680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5202 -DE/DX = 0.0 ! ! R2 R(1,6) 1.098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5308 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5435 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3597 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2115 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9758 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0954 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0944 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0938 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.5469 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7643 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.6079 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8035 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.7197 -DE/DX = 0.0 ! ! A6 A(7,1,11) 112.1954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6556 -DE/DX = 0.0 ! ! A8 A(1,2,5) 126.2749 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.0614 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.8862 -DE/DX = 0.0 ! ! A11 A(1,7,8) 110.184 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.7239 -DE/DX = 0.0 ! ! A13 A(1,7,10) 111.3936 -DE/DX = 0.0 ! ! A14 A(8,7,9) 108.5368 -DE/DX = 0.0 ! ! A15 A(8,7,10) 108.3688 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.5319 -DE/DX = 0.0 ! ! A17 A(1,11,12) 109.926 -DE/DX = 0.0 ! ! A18 A(1,11,13) 111.3757 -DE/DX = 0.0 ! ! A19 A(1,11,14) 110.7252 -DE/DX = 0.0 ! ! A20 A(12,11,13) 108.3962 -DE/DX = 0.0 ! ! A21 A(12,11,14) 107.9042 -DE/DX = 0.0 ! ! A22 A(13,11,14) 108.412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -46.3512 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 134.6715 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7333 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 15.2894 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 69.9375 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -109.0398 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 178.9625 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -60.9561 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 58.6566 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) 61.5587 -DE/DX = 0.0 ! ! D11 D(6,1,7,9) -178.3598 -DE/DX = 0.0 ! ! D12 D(6,1,7,10) -58.7471 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) -58.1967 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) 61.8848 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) -178.5025 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -177.9621 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -57.8054 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 62.908 -DE/DX = 0.0 ! ! D19 D(6,1,11,12) -62.4174 -DE/DX = 0.0 ! ! D20 D(6,1,11,13) 57.7393 -DE/DX = 0.0 ! ! D21 D(6,1,11,14) 178.4527 -DE/DX = 0.0 ! ! D22 D(7,1,11,12) 58.5464 -DE/DX = 0.0 ! ! D23 D(7,1,11,13) 178.7032 -DE/DX = 0.0 ! ! D24 D(7,1,11,14) -60.5834 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -178.299 -DE/DX = 0.0 ! ! D26 D(5,2,3,4) 0.7281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.600229D+00 0.152563D+01 0.508895D+01 x 0.501800D+00 0.127545D+01 0.425444D+01 y 0.555665D-01 0.141236D+00 0.471113D+00 z -0.324627D+00 -0.825120D+00 -0.275231D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.471242D+02 0.698309D+01 0.776974D+01 aniso 0.125606D+02 0.186128D+01 0.207096D+01 xx 0.499640D+02 0.740390D+01 0.823795D+01 yx 0.190585D+00 0.282419D-01 0.314233D-01 yy 0.392424D+02 0.581513D+01 0.647020D+01 zx 0.846799D+00 0.125483D+00 0.139618D+00 zy 0.200776D+01 0.297519D+00 0.331035D+00 zz 0.521663D+02 0.773024D+01 0.860105D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00922663 0.08749681 0.03875958 6 2.42058769 -0.25469179 -1.48457606 8 4.43399277 -0.76319061 0.02865268 1 5.88895205 -0.89944911 -1.09594958 8 2.62303214 -0.07813724 -3.75816936 1 -0.05805382 -1.47850626 1.39845837 6 -2.31363742 -0.00870174 -1.68262347 1 -4.04156845 0.20468818 -0.56306634 1 -2.24787763 1.50893455 -3.08600272 1 -2.41882709 -1.80154072 -2.70826346 6 0.15433577 2.57454634 1.55558773 1 -1.54915888 2.79721443 2.70982755 1 1.79851897 2.59834366 2.80791501 1 0.27819330 4.20378642 0.28208407 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.600229D+00 0.152563D+01 0.508895D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.600229D+00 0.152563D+01 0.508895D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.471242D+02 0.698309D+01 0.776974D+01 aniso 0.125606D+02 0.186128D+01 0.207096D+01 xx 0.520707D+02 0.771608D+01 0.858530D+01 yx -0.247714D+01 -0.367074D+00 -0.408425D+00 yy 0.397230D+02 0.588634D+01 0.654943D+01 zx -0.392711D+00 -0.581937D-01 -0.647493D-01 zy 0.191383D+01 0.283600D+00 0.315548D+00 zz 0.495790D+02 0.734685D+01 0.817447D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C4H8O2\JZHOU\24-Sep-2019\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\ C4H8O2\\0,1\C,0.0221407407,-0.0443902436,-0.0112974972\C,0.0363498591, -0.0030394897,1.5082318504\O,1.2744496616,0.2851649666,1.9907879672\H, 1.193995067,0.2631029767,2.9629989456\O,-0.9062606178,-0.2127102966,2. 2398465224\H,0.5625940944,0.8480921199,-0.3534913988\C,-1.4135974686,- 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IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 6 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 8.1 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:28:10 2019.