Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262113/Gau-494006.inp" -scrdir="/scratch/webmo-1704971/262113/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 494007. 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 20-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ------------------------------------- C4H6O2 syn vinyl acetate O-C-O-C scan ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 C 2 B8 1 A7 3 D6 0 H 9 B9 2 A8 1 D7 0 H 9 B10 2 A9 1 D8 0 H 9 B11 2 A10 1 D9 0 Variables: B1 1.19185 B2 1.39725 B3 1.37581 B4 1.32387 B5 1.08039 B6 1.082 B7 1.08554 B8 1.50067 B9 1.08719 B10 1.09252 B11 1.09259 A1 120.70453 A2 117.48662 A3 121.95454 A4 119.47589 A5 121.68038 A6 114.92645 A7 126.32644 A8 110.32482 A9 110.02201 A10 108.98599 D1 -96.00004 D2 -161.36356 D3 -176.90513 D4 1.69316 D5 21.34631 D6 176.01018 D7 4.51291 D8 126.58713 D9 -116.52014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 estimate D2E/DX2 ! ! R2 R(2,3) 1.3973 estimate D2E/DX2 ! ! R3 R(2,9) 1.5007 estimate D2E/DX2 ! ! R4 R(3,4) 1.3758 estimate D2E/DX2 ! ! R5 R(4,5) 1.3239 estimate D2E/DX2 ! ! R6 R(4,8) 1.0855 estimate D2E/DX2 ! ! R7 R(5,6) 1.0804 estimate D2E/DX2 ! ! R8 R(5,7) 1.082 estimate D2E/DX2 ! ! R9 R(9,10) 1.0872 estimate D2E/DX2 ! ! R10 R(9,11) 1.0925 estimate D2E/DX2 ! ! R11 R(9,12) 1.0926 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.7045 estimate D2E/DX2 ! ! A2 A(1,2,9) 126.3264 estimate D2E/DX2 ! ! A3 A(3,2,9) 112.8646 estimate D2E/DX2 ! ! A4 A(2,3,4) 117.4866 estimate D2E/DX2 ! ! A5 A(3,4,5) 121.9545 estimate D2E/DX2 ! ! A6 A(3,4,8) 114.9265 estimate D2E/DX2 ! ! A7 A(5,4,8) 123.0602 estimate D2E/DX2 ! ! A8 A(4,5,6) 119.4759 estimate D2E/DX2 ! ! A9 A(4,5,7) 121.6804 estimate D2E/DX2 ! ! A10 A(6,5,7) 118.8292 estimate D2E/DX2 ! ! A11 A(2,9,10) 110.3248 estimate D2E/DX2 ! ! A12 A(2,9,11) 110.022 estimate D2E/DX2 ! ! A13 A(2,9,12) 108.986 estimate D2E/DX2 ! ! A14 A(10,9,11) 110.4223 estimate D2E/DX2 ! ! A15 A(10,9,12) 110.1288 estimate D2E/DX2 ! ! A16 A(11,9,12) 106.8864 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -96.0 estimate D2E/DX2 ! ! D2 D(9,2,3,4) 87.4878 estimate D2E/DX2 ! ! D3 D(1,2,9,10) 4.5129 estimate D2E/DX2 ! ! D4 D(1,2,9,11) 126.5871 estimate D2E/DX2 ! ! D5 D(1,2,9,12) -116.5201 estimate D2E/DX2 ! ! D6 D(3,2,9,10) -179.2097 estimate D2E/DX2 ! ! D7 D(3,2,9,11) -57.1355 estimate D2E/DX2 ! ! D8 D(3,2,9,12) 59.7572 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -161.3636 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 21.3463 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -176.9051 estimate D2E/DX2 ! ! D12 D(3,4,5,7) 1.6932 estimate D2E/DX2 ! ! D13 D(8,4,5,6) 0.1625 estimate D2E/DX2 ! ! D14 D(8,4,5,7) 178.7608 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= 51 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.191849 3 8 0 1.201375 0.000000 1.905302 4 6 0 1.682206 -1.213818 2.339230 5 6 0 2.582864 -1.305897 3.305129 6 1 0 2.970047 -2.276288 3.580225 7 1 0 2.960983 -0.429619 3.814929 8 1 0 1.302121 -2.075773 1.799825 9 6 0 -1.206096 0.084123 2.080826 10 1 0 -2.115786 0.067159 1.485705 11 1 0 -1.202514 -0.742349 2.795339 12 1 0 -1.154845 1.007236 2.663057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191849 0.000000 3 O 2.252439 1.397254 0.000000 4 C 3.126527 2.370581 1.375807 0.000000 5 C 4.393226 3.583644 2.360804 1.323867 0.000000 6 H 5.178869 4.439257 3.333925 2.080251 1.080392 7 H 4.848265 3.979013 2.632008 2.104264 1.082005 8 H 3.040349 2.524676 2.080892 1.085537 2.121074 9 C 2.406571 1.500675 2.415327 3.177061 4.217498 10 H 2.586190 2.137150 3.344269 4.098067 5.222346 11 H 3.132258 2.137358 2.668694 2.958366 3.860901 12 H 3.072469 2.124298 2.672169 3.617569 4.442219 6 7 8 9 10 6 H 0.000000 7 H 1.861546 0.000000 8 H 2.447858 3.085821 0.000000 9 C 5.025924 4.542641 3.321937 0.000000 10 H 5.978667 5.607643 4.046346 1.087195 0.000000 11 H 4.514341 4.297915 3.007035 1.092519 1.790114 12 H 5.351398 4.509035 4.035690 1.092592 1.786984 11 12 11 H 0.000000 12 H 1.755226 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.617502 -1.181580 0.102732 2 6 0 -1.004273 -0.175165 -0.074982 3 8 0 0.302491 -0.213577 -0.568144 4 6 0 1.328380 -0.163160 0.347200 5 6 0 2.562177 0.167498 -0.000700 6 1 0 3.347556 0.145684 0.740887 7 1 0 2.812310 0.439233 -1.017719 8 1 0 1.056445 -0.458142 1.355875 9 6 0 -1.519810 1.223007 0.102115 10 1 0 -2.531582 1.204912 0.499586 11 1 0 -0.858957 1.783926 0.767126 12 1 0 -1.504535 1.732564 -0.864257 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1939216 2.2452443 1.9231228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5724969438 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556697106 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0038 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17510 -19.14263 -10.32673 -10.24644 -10.19836 Alpha occ. eigenvalues -- -10.16968 -1.12334 -1.05350 -0.79409 -0.76205 Alpha occ. eigenvalues -- -0.64081 -0.57997 -0.52276 -0.49507 -0.48774 Alpha occ. eigenvalues -- -0.45586 -0.44199 -0.41968 -0.39852 -0.38801 Alpha occ. eigenvalues -- -0.36758 -0.30172 -0.25668 Alpha virt. eigenvalues -- -0.03777 -0.00522 -0.00099 0.02204 0.02674 Alpha virt. eigenvalues -- 0.04079 0.04908 0.05720 0.06513 0.07491 Alpha virt. eigenvalues -- 0.08215 0.08449 0.09633 0.10721 0.11812 Alpha virt. eigenvalues -- 0.12667 0.14471 0.15317 0.16449 0.18234 Alpha virt. eigenvalues -- 0.18792 0.19748 0.20671 0.21657 0.22899 Alpha virt. eigenvalues -- 0.23894 0.25375 0.27784 0.28040 0.28803 Alpha virt. eigenvalues -- 0.29768 0.30593 0.31930 0.34098 0.35880 Alpha virt. eigenvalues -- 0.38212 0.40207 0.44022 0.44663 0.46822 Alpha virt. eigenvalues -- 0.47758 0.48517 0.52170 0.53366 0.55083 Alpha virt. eigenvalues -- 0.56451 0.59315 0.61078 0.61881 0.63449 Alpha virt. eigenvalues -- 0.64613 0.65899 0.66070 0.67343 0.69120 Alpha virt. eigenvalues -- 0.69527 0.73241 0.76583 0.76962 0.78573 Alpha virt. eigenvalues -- 0.84150 0.85944 0.86359 0.91731 0.93128 Alpha virt. eigenvalues -- 0.98774 1.00535 1.02807 1.05870 1.08461 Alpha virt. eigenvalues -- 1.09528 1.11319 1.12668 1.14937 1.16266 Alpha virt. eigenvalues -- 1.18238 1.21708 1.25203 1.26532 1.31206 Alpha virt. eigenvalues -- 1.33901 1.36647 1.38858 1.41809 1.43747 Alpha virt. eigenvalues -- 1.48175 1.61179 1.62892 1.65830 1.68768 Alpha virt. eigenvalues -- 1.70543 1.71628 1.76085 1.82594 1.85416 Alpha virt. eigenvalues -- 1.86502 1.93294 1.97286 2.02669 2.05004 Alpha virt. eigenvalues -- 2.10236 2.11622 2.17791 2.21712 2.22818 Alpha virt. eigenvalues -- 2.29473 2.31900 2.33352 2.35108 2.38806 Alpha virt. eigenvalues -- 2.44650 2.51600 2.54883 2.55682 2.61315 Alpha virt. eigenvalues -- 2.64819 2.68090 2.74899 2.75393 2.78911 Alpha virt. eigenvalues -- 2.81515 2.83624 2.89358 3.01757 3.08941 Alpha virt. eigenvalues -- 3.10234 3.12952 3.18470 3.22746 3.25330 Alpha virt. eigenvalues -- 3.27676 3.29710 3.31508 3.36248 3.37437 Alpha virt. eigenvalues -- 3.38873 3.42917 3.44907 3.48992 3.55236 Alpha virt. eigenvalues -- 3.56310 3.61377 3.66559 3.70764 3.71995 Alpha virt. eigenvalues -- 3.83587 3.94065 3.96675 4.16804 4.18538 Alpha virt. eigenvalues -- 4.23816 4.35869 4.81076 5.05635 5.09316 Alpha virt. eigenvalues -- 5.21475 5.37789 5.79317 6.04215 6.79440 Alpha virt. eigenvalues -- 6.82497 6.88821 6.99771 7.04706 7.10653 Alpha virt. eigenvalues -- 7.19382 7.30309 7.30834 7.47353 23.80455 Alpha virt. eigenvalues -- 23.99493 24.02851 24.12734 49.95648 49.98821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.018893 0.459183 -0.036838 0.001010 -0.001630 0.000027 2 C 0.459183 4.728816 0.283185 -0.018860 -0.014068 0.000848 3 O -0.036838 0.283185 8.186339 0.226751 -0.150383 0.008605 4 C 0.001010 -0.018860 0.226751 4.967413 0.373371 -0.027524 5 C -0.001630 -0.014068 -0.150383 0.373371 5.287936 0.391110 6 H 0.000027 0.000848 0.008605 -0.027524 0.391110 0.571719 7 H 0.000094 0.002063 -0.003722 -0.024334 0.397668 -0.035167 8 H 0.004628 0.012679 -0.064379 0.437542 -0.073060 -0.007221 9 C -0.056490 0.221524 -0.108896 -0.045675 0.032918 0.000337 10 H -0.002444 -0.057511 0.009106 -0.006870 0.001967 -0.000002 11 H 0.004285 -0.041731 -0.006197 0.018811 -0.002894 -0.000019 12 H 0.000576 -0.022854 -0.004441 -0.000126 -0.004746 -0.000005 7 8 9 10 11 12 1 O 0.000094 0.004628 -0.056490 -0.002444 0.004285 0.000576 2 C 0.002063 0.012679 0.221524 -0.057511 -0.041731 -0.022854 3 O -0.003722 -0.064379 -0.108896 0.009106 -0.006197 -0.004441 4 C -0.024334 0.437542 -0.045675 -0.006870 0.018811 -0.000126 5 C 0.397668 -0.073060 0.032918 0.001967 -0.002894 -0.004746 6 H -0.035167 -0.007221 0.000337 -0.000002 -0.000019 -0.000005 7 H 0.555862 0.006685 0.000104 -0.000001 0.000028 0.000013 8 H 0.006685 0.577569 0.002426 0.000040 -0.000399 -0.000017 9 C 0.000104 0.002426 5.049416 0.439820 0.394106 0.399217 10 H -0.000001 0.000040 0.439820 0.519100 -0.026123 -0.025020 11 H 0.000028 -0.000399 0.394106 -0.026123 0.537789 -0.022789 12 H 0.000013 -0.000017 0.399217 -0.025020 -0.022789 0.522571 Mulliken charges: 1 1 O -0.391293 2 C 0.446727 3 O -0.339129 4 C 0.098491 5 C -0.238188 6 H 0.097291 7 H 0.100707 8 H 0.103507 9 C -0.328805 10 H 0.147938 11 H 0.145134 12 H 0.157620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.391293 2 C 0.446727 3 O -0.339129 4 C 0.201998 5 C -0.040191 9 C 0.121887 Electronic spatial extent (au): = 647.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5272 Y= 2.7223 Z= 0.8482 Tot= 2.8997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3756 YY= -39.0189 ZZ= -34.4097 XY= -4.3675 XZ= 1.1987 YZ= -0.7925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8924 YY= -2.7508 ZZ= 1.8584 XY= -4.3675 XZ= 1.1987 YZ= -0.7925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8181 YYY= 1.1941 ZZZ= -0.9149 XYY= -3.2720 XXY= 8.5490 XXZ= -1.0360 XZZ= -0.8184 YZZ= -0.7436 YYZ= -1.2252 XYZ= -1.9819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.5445 YYYY= -177.6984 ZZZZ= -69.7171 XXXY= -3.6934 XXXZ= 1.7872 YYYX= -3.0157 YYYZ= -1.0069 ZZZX= 0.4191 ZZZY= -2.9916 XXYY= -146.7483 XXZZ= -107.2531 YYZZ= -39.0451 XXYZ= -1.9066 YYXZ= 0.0281 ZZXY= 0.8425 N-N= 2.255724969438D+02 E-N=-1.168240253986D+03 KE= 3.053938581183D+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 8 -0.000003221 -0.000636438 -0.000007693 2 6 0.000128491 0.000890065 -0.000194820 3 8 -0.000408208 -0.000189591 0.000663452 4 6 0.000279075 -0.000064645 -0.000453559 5 6 0.000006052 0.000003684 0.000000387 6 1 -0.000004065 -0.000002381 -0.000001918 7 1 -0.000001509 -0.000000656 -0.000001606 8 1 0.000004030 -0.000001744 0.000000715 9 6 0.000002060 0.000008722 -0.000001781 10 1 -0.000002724 -0.000002772 0.000001473 11 1 0.000001226 -0.000002479 -0.000001386 12 1 -0.000001207 -0.000001769 -0.000003265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890065 RMS 0.000246225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000761049 RMS 0.000151780 Search for a saddle point. Step number 1 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00757 0.00990 0.01728 0.02012 0.02777 Eigenvalues --- 0.03096 0.03098 0.07320 0.07612 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22003 0.24970 0.25000 0.25000 0.32307 Eigenvalues --- 0.34515 0.34523 0.35139 0.35334 0.35753 Eigenvalues --- 0.35947 0.46079 0.49877 0.60978 1.09028 Eigenvectors required to have negative eigenvalues: D8 D6 D7 D5 D3 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D4 D2 D9 D11 A4 1 -0.40825 0.00000 0.00000 -0.00000 0.00000 RFO step: Lambda0=7.570228024D-03 Lambda=-6.17327253D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01688919 RMS(Int)= 0.00018666 Iteration 2 RMS(Cart)= 0.00017798 RMS(Int)= 0.00003476 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25227 0.00001 0.00000 0.00001 0.00001 2.25228 R2 2.64043 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R3 2.83586 -0.00000 0.00000 -0.00001 -0.00001 2.83585 R4 2.59990 0.00001 0.00000 0.00003 0.00003 2.59993 R5 2.50175 -0.00000 0.00000 -0.00000 -0.00000 2.50174 R6 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R7 2.04164 0.00000 0.00000 0.00000 0.00000 2.04165 R8 2.04469 -0.00000 0.00000 -0.00001 -0.00001 2.04469 R9 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R10 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R11 2.06470 -0.00000 0.00000 -0.00001 -0.00001 2.06469 A1 2.10669 -0.00001 0.00000 0.00051 0.00038 2.10707 A2 2.20481 0.00002 0.00000 0.00060 0.00047 2.20528 A3 1.96986 0.00001 0.00000 0.00057 0.00044 1.97030 A4 2.05053 0.00001 0.00000 0.00004 0.00004 2.05057 A5 2.12851 0.00000 0.00000 0.00001 0.00001 2.12852 A6 2.00585 0.00000 0.00000 0.00002 0.00002 2.00586 A7 2.14781 -0.00001 0.00000 -0.00003 -0.00003 2.14777 A8 2.08525 -0.00001 0.00000 -0.00004 -0.00004 2.08521 A9 2.12372 0.00000 0.00000 0.00001 0.00001 2.12373 A10 2.07396 0.00000 0.00000 0.00003 0.00003 2.07399 A11 1.92553 0.00000 0.00000 0.00002 0.00002 1.92555 A12 1.92025 -0.00000 0.00000 -0.00003 -0.00003 1.92022 A13 1.90216 -0.00000 0.00000 0.00000 0.00000 1.90217 A14 1.92723 -0.00000 0.00000 -0.00002 -0.00002 1.92722 A15 1.92211 -0.00000 0.00000 0.00000 0.00000 1.92211 A16 1.86552 0.00000 0.00000 0.00002 0.00002 1.86554 D1 -1.67552 0.00076 0.00000 0.04981 0.04981 -1.62571 D2 1.52695 0.00048 0.00000 0.02184 0.02184 1.54879 D3 0.07877 -0.00015 0.00000 -0.04167 -0.04167 0.03710 D4 2.20936 -0.00015 0.00000 -0.04169 -0.04169 2.16767 D5 -2.03366 -0.00015 0.00000 -0.04168 -0.04168 -2.07534 D6 -3.12780 0.00015 0.00000 -0.01182 -0.01182 -3.13962 D7 -0.99720 0.00015 0.00000 -0.01184 -0.01184 -1.00904 D8 1.04296 0.00015 0.00000 -0.01183 -0.01183 1.03113 D9 -2.81633 -0.00000 0.00000 -0.00000 -0.00000 -2.81633 D10 0.37256 0.00000 0.00000 0.00002 0.00002 0.37258 D11 -3.08758 -0.00000 0.00000 -0.00006 -0.00006 -3.08764 D12 0.02955 0.00000 0.00000 0.00001 0.00001 0.02956 D13 0.00284 -0.00000 0.00000 -0.00008 -0.00008 0.00275 D14 3.11996 -0.00000 0.00000 -0.00001 -0.00001 3.11996 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.068964 0.001800 NO RMS Displacement 0.016885 0.001200 NO Predicted change in Energy=-1.456308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001866 -0.036494 0.006298 2 6 0 -0.001898 -0.000296 1.197595 3 8 0 1.196793 0.002570 1.915539 4 6 0 1.687977 -1.211783 2.336221 5 6 0 2.585956 -1.307033 3.304302 6 1 0 2.981600 -2.276951 3.568824 7 1 0 2.953558 -0.433506 3.826363 8 1 0 1.318407 -2.070669 1.784747 9 6 0 -1.211580 0.091093 2.080956 10 1 0 -2.118473 0.083597 1.481384 11 1 0 -1.218366 -0.737651 2.792811 12 1 0 -1.155482 1.011896 2.666379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191853 0.000000 3 O 2.252683 1.397252 0.000000 4 C 3.106898 2.370622 1.375823 0.000000 5 C 4.378198 3.583680 2.360825 1.323866 0.000000 6 H 5.156555 4.439273 3.333932 2.080229 1.080393 7 H 4.843862 3.979047 2.632040 2.104266 1.082002 8 H 3.005666 2.524757 2.080917 1.085536 2.121053 9 C 2.406852 1.500669 2.415670 3.189056 4.227601 10 H 2.585757 2.137162 3.344555 4.110696 5.233406 11 H 3.121737 2.137334 2.674047 2.979950 3.880552 12 H 3.084576 2.124291 2.667527 3.624778 4.447778 6 7 8 9 10 6 H 0.000000 7 H 1.861559 0.000000 8 H 2.447794 3.085809 0.000000 9 C 5.040252 4.546430 3.340926 0.000000 10 H 5.995026 5.611758 4.067559 1.087197 0.000000 11 H 4.539973 4.308791 3.037819 1.092519 1.790107 12 H 5.361564 4.507656 4.049643 1.092587 1.786982 11 12 11 H 0.000000 12 H 1.755236 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.597277 -1.191746 0.099396 2 6 0 -1.004317 -0.174603 -0.085893 3 8 0 0.303382 -0.190025 -0.577827 4 6 0 1.327625 -0.172142 0.340594 5 6 0 2.560998 0.175371 0.007962 6 1 0 3.345176 0.127151 0.749574 7 1 0 2.812005 0.487092 -0.997301 8 1 0 1.054943 -0.506834 1.336593 9 6 0 -1.535535 1.214255 0.116322 10 1 0 -2.551852 1.177615 0.500712 11 1 0 -0.888309 1.766119 0.801991 12 1 0 -1.513432 1.745739 -0.838027 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1738149 2.2480979 1.9255501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5943392700 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 -0.008166 0.000221 -0.002665 Ang= -0.98 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556741311 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000128796 0.000429877 -0.000227670 2 6 0.000272754 -0.002972973 -0.000222173 3 8 -0.000866116 0.000927403 0.001532470 4 6 0.000489628 -0.000204476 -0.000946361 5 6 -0.000015836 0.000124317 0.000009740 6 1 -0.000049551 -0.000011633 0.000014158 7 1 0.000024567 -0.000005941 -0.000006770 8 1 -0.000060246 0.000063869 -0.000074416 9 6 0.000255290 0.001924308 -0.000106824 10 1 0.000023055 -0.000091526 -0.000019331 11 1 0.000307788 -0.000116406 -0.000151691 12 1 -0.000252537 -0.000066820 0.000198866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972973 RMS 0.000715150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624515 RMS 0.000389216 Search for a saddle point. Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01551 0.01169 0.02011 0.02572 0.02782 Eigenvalues --- 0.03097 0.03099 0.07329 0.07612 0.15973 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22003 0.24955 0.24976 0.25000 0.32303 Eigenvalues --- 0.34515 0.34523 0.35139 0.35334 0.35753 Eigenvalues --- 0.35947 0.46077 0.49875 0.60978 1.09023 Eigenvectors required to have negative eigenvalues: D2 D1 D8 D7 D6 1 0.59395 0.42956 -0.35952 -0.35805 -0.33059 D5 D4 D3 A12 A13 1 -0.18433 -0.18286 -0.15540 -0.04057 0.03809 RFO step: Lambda0=1.625198383D-04 Lambda=-1.09245568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02467687 RMS(Int)= 0.00041474 Iteration 2 RMS(Cart)= 0.00045928 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25228 0.00021 0.00000 -0.00003 -0.00003 2.25224 R2 2.64042 -0.00014 0.00000 0.00005 0.00005 2.64047 R3 2.83585 -0.00022 0.00000 0.00011 0.00011 2.83597 R4 2.59993 -0.00014 0.00000 0.00005 0.00005 2.59997 R5 2.50174 -0.00002 0.00000 0.00001 0.00001 2.50175 R6 2.05137 0.00001 0.00000 -0.00000 -0.00000 2.05136 R7 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R8 2.04469 0.00000 0.00000 -0.00000 -0.00000 2.04469 R9 2.05450 -0.00001 0.00000 0.00000 0.00000 2.05451 R10 2.06456 -0.00001 0.00000 0.00001 0.00001 2.06457 R11 2.06469 0.00004 0.00000 -0.00002 -0.00002 2.06467 A1 2.10707 0.00040 0.00000 -0.00026 -0.00026 2.10681 A2 2.20528 0.00003 0.00000 -0.00002 -0.00002 2.20527 A3 1.97030 -0.00046 0.00000 0.00031 0.00031 1.97060 A4 2.05057 -0.00044 0.00000 0.00029 0.00029 2.05086 A5 2.12852 -0.00005 0.00000 0.00003 0.00003 2.12856 A6 2.00586 -0.00009 0.00000 0.00010 0.00010 2.00596 A7 2.14777 0.00014 0.00000 -0.00014 -0.00014 2.14763 A8 2.08521 -0.00004 0.00000 0.00004 0.00004 2.08526 A9 2.12373 0.00004 0.00000 -0.00004 -0.00004 2.12370 A10 2.07399 0.00001 0.00000 -0.00001 -0.00001 2.07398 A11 1.92555 -0.00003 0.00000 0.00003 0.00003 1.92558 A12 1.92022 -0.00066 0.00000 0.00080 0.00080 1.92102 A13 1.90217 0.00062 0.00000 -0.00075 -0.00075 1.90142 A14 1.92722 0.00016 0.00000 0.00003 0.00003 1.92725 A15 1.92211 -0.00009 0.00000 -0.00013 -0.00013 1.92199 A16 1.86554 -0.00000 0.00000 0.00001 0.00001 1.86555 D1 -1.62571 0.00072 0.00000 -0.02216 -0.02216 -1.64787 D2 1.54879 0.00162 0.00000 -0.02302 -0.02302 1.52576 D3 0.03710 0.00066 0.00000 0.04899 0.04899 0.08608 D4 2.16767 0.00041 0.00000 0.04958 0.04958 2.21724 D5 -2.07534 0.00039 0.00000 0.04961 0.04960 -2.02574 D6 -3.13962 -0.00029 0.00000 0.04990 0.04990 -3.08972 D7 -1.00904 -0.00055 0.00000 0.05049 0.05049 -0.95855 D8 1.03113 -0.00056 0.00000 0.05052 0.05052 1.08165 D9 -2.81633 0.00004 0.00000 -0.00031 -0.00031 -2.81664 D10 0.37258 -0.00000 0.00000 -0.00005 -0.00005 0.37253 D11 -3.08764 -0.00006 0.00000 0.00038 0.00038 -3.08726 D12 0.02956 -0.00004 0.00000 0.00024 0.00024 0.02980 D13 0.00275 -0.00002 0.00000 0.00011 0.00011 0.00286 D14 3.11996 0.00000 0.00000 -0.00003 -0.00003 3.11993 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.089828 0.001800 NO RMS Displacement 0.024665 0.001200 NO Predicted change in Energy= 2.717448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004752 -0.007209 0.003965 2 6 0 0.002478 0.011324 1.195655 3 8 0 1.202303 0.005256 1.911734 4 6 0 1.682364 -1.211998 2.336928 5 6 0 2.581200 -1.311794 3.303759 6 1 0 2.968087 -2.284321 3.571641 7 1 0 2.958172 -0.439621 3.821383 8 1 0 1.303599 -2.069703 1.789878 9 6 0 -1.206309 0.086691 2.081848 10 1 0 -2.114708 0.036062 1.486658 11 1 0 -1.184997 -0.723379 2.814607 12 1 0 -1.176585 1.023464 2.643362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191836 0.000000 3 O 2.252524 1.397278 0.000000 4 C 3.115865 2.370873 1.375847 0.000000 5 C 4.385051 3.583930 2.360871 1.323869 0.000000 6 H 5.166711 4.439609 3.333983 2.080259 1.080394 7 H 4.845858 3.979186 2.632061 2.104247 1.082002 8 H 3.021650 2.525211 2.081000 1.085534 2.120973 9 C 2.406882 1.500728 2.415985 3.177435 4.218301 10 H 2.586960 2.137235 3.344279 4.086364 5.212498 11 H 3.134981 2.137965 2.654297 2.947657 3.843142 12 H 3.069895 2.123787 2.689077 3.642084 4.473310 6 7 8 9 10 6 H 0.000000 7 H 1.861555 0.000000 8 H 2.447705 3.085739 0.000000 9 C 5.026606 4.543775 3.321886 0.000000 10 H 5.963735 5.604580 4.026290 1.087199 0.000000 11 H 4.500860 4.273167 3.009280 1.092523 1.790130 12 H 5.383442 4.541427 4.055543 1.092578 1.786897 11 12 11 H 0.000000 12 H 1.755237 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.608567 -1.185079 0.105609 2 6 0 -1.005538 -0.174909 -0.085136 3 8 0 0.302937 -0.206439 -0.574303 4 6 0 1.326026 -0.165464 0.344700 5 6 0 2.560638 0.169964 0.004334 6 1 0 3.343803 0.140171 0.747984 7 1 0 2.813627 0.453431 -1.008766 8 1 0 1.051435 -0.472111 1.349166 9 6 0 -1.523491 1.220297 0.108024 10 1 0 -2.521884 1.196410 0.537723 11 1 0 -0.845229 1.786303 0.750833 12 1 0 -1.542522 1.728608 -0.858922 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1757097 2.2485436 1.9262153 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6102465432 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.39D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 0.006086 -0.000498 0.001748 Ang= 0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556684101 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000076767 0.000750971 -0.000124821 2 6 0.000245675 -0.003456323 -0.000067660 3 8 -0.000522431 0.001152684 0.001024830 4 6 0.000257851 -0.000088216 -0.000730614 5 6 -0.000013007 0.000103823 0.000017689 6 1 -0.000030132 -0.000009590 -0.000000486 7 1 0.000011968 -0.000004603 -0.000001331 8 1 -0.000044968 0.000044080 -0.000055751 9 6 0.000177225 0.001128095 -0.000015555 10 1 0.000010780 0.000263903 -0.000046194 11 1 0.000233556 0.000037934 -0.000178435 12 1 -0.000249752 0.000077242 0.000178329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456323 RMS 0.000696023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001406565 RMS 0.000356310 Search for a saddle point. Step number 3 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00901 0.00228 0.02012 0.02776 0.03095 Eigenvalues --- 0.03098 0.04668 0.07329 0.07613 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16159 Eigenvalues --- 0.22004 0.24966 0.24993 0.25063 0.32306 Eigenvalues --- 0.34518 0.34532 0.35139 0.35334 0.35753 Eigenvalues --- 0.35947 0.46085 0.49887 0.60978 1.09026 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D3 1 -0.72063 -0.65644 0.12337 0.12200 0.09533 D8 D7 A12 A13 D6 1 0.05458 0.05321 0.03906 -0.03666 0.02655 RFO step: Lambda0=1.257489219D-04 Lambda=-7.09712766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03441748 RMS(Int)= 0.00060284 Iteration 2 RMS(Cart)= 0.00066357 RMS(Int)= 0.00004639 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25224 0.00011 0.00000 -0.00017 -0.00017 2.25207 R2 2.64047 -0.00017 0.00000 0.00007 0.00007 2.64055 R3 2.83597 -0.00010 0.00000 0.00062 0.00062 2.83659 R4 2.59997 -0.00021 0.00000 -0.00001 -0.00001 2.59996 R5 2.50175 -0.00002 0.00000 0.00003 0.00003 2.50178 R6 2.05136 0.00001 0.00000 -0.00001 -0.00001 2.05136 R7 2.04165 -0.00000 0.00000 0.00001 0.00001 2.04166 R8 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04468 R9 2.05451 0.00000 0.00000 0.00004 0.00004 2.05455 R10 2.06457 -0.00014 0.00000 -0.00032 -0.00032 2.06425 R11 2.06467 0.00015 0.00000 0.00024 0.00024 2.06492 A1 2.10681 0.00022 0.00000 -0.00174 -0.00191 2.10490 A2 2.20527 -0.00005 0.00000 -0.00066 -0.00083 2.20444 A3 1.97060 -0.00020 0.00000 0.00138 0.00121 1.97181 A4 2.05086 -0.00045 0.00000 0.00075 0.00075 2.05161 A5 2.12856 -0.00005 0.00000 0.00009 0.00009 2.12864 A6 2.00596 -0.00006 0.00000 0.00043 0.00043 2.00639 A7 2.14763 0.00011 0.00000 -0.00057 -0.00057 2.14706 A8 2.08526 -0.00004 0.00000 0.00015 0.00015 2.08540 A9 2.12370 0.00003 0.00000 -0.00015 -0.00015 2.12355 A10 2.07398 0.00001 0.00000 -0.00001 -0.00001 2.07397 A11 1.92558 -0.00004 0.00000 -0.00004 -0.00004 1.92553 A12 1.92102 -0.00041 0.00000 0.00414 0.00414 1.92516 A13 1.90142 0.00045 0.00000 -0.00351 -0.00351 1.89791 A14 1.92725 0.00024 0.00000 0.00150 0.00150 1.92874 A15 1.92199 -0.00022 0.00000 -0.00226 -0.00226 1.91972 A16 1.86555 -0.00001 0.00000 0.00010 0.00010 1.86565 D1 -1.64787 0.00027 0.00000 -0.08964 -0.08963 -1.73750 D2 1.52576 0.00141 0.00000 -0.05731 -0.05732 1.46845 D3 0.08608 0.00053 0.00000 0.03706 0.03706 0.12314 D4 2.21724 0.00053 0.00000 0.04168 0.04169 2.25893 D5 -2.02574 0.00055 0.00000 0.04211 0.04211 -1.98363 D6 -3.08972 -0.00068 0.00000 0.00253 0.00253 -3.08719 D7 -0.95855 -0.00068 0.00000 0.00715 0.00715 -0.95141 D8 1.08165 -0.00066 0.00000 0.00758 0.00757 1.08922 D9 -2.81664 0.00004 0.00000 -0.00076 -0.00076 -2.81740 D10 0.37253 0.00001 0.00000 0.00033 0.00033 0.37286 D11 -3.08726 -0.00003 0.00000 0.00180 0.00180 -3.08546 D12 0.02980 -0.00002 0.00000 0.00114 0.00114 0.03095 D13 0.00286 -0.00001 0.00000 0.00064 0.00064 0.00351 D14 3.11993 0.00001 0.00000 -0.00001 -0.00001 3.11991 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.116697 0.001800 NO RMS Displacement 0.034422 0.001200 NO Predicted change in Energy= 2.816159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000526 0.054545 -0.007896 2 6 0 0.007217 0.016780 1.183231 3 8 0 1.213877 0.001954 1.887679 4 6 0 1.668824 -1.213288 2.345007 5 6 0 2.575621 -1.305925 3.305112 6 1 0 2.942919 -2.278974 3.597565 7 1 0 2.978629 -0.428002 3.792515 8 1 0 1.264313 -2.077854 1.828022 9 6 0 -1.194701 0.069707 2.080876 10 1 0 -2.107793 0.024133 1.492460 11 1 0 -1.164112 -0.748536 2.803911 12 1 0 -1.164964 1.000231 2.652933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191744 0.000000 3 O 2.251265 1.397317 0.000000 4 C 3.150678 2.371440 1.375841 0.000000 5 C 4.411124 3.584498 2.360934 1.323883 0.000000 6 H 5.205991 4.440478 3.334056 2.080363 1.080399 7 H 4.852327 3.979382 2.632035 2.104173 1.082001 8 H 3.084619 2.526566 2.081274 1.085531 2.120660 9 C 2.406609 1.501058 2.417264 3.148907 4.196004 10 H 2.587857 2.137509 3.345173 4.064589 5.195106 11 H 3.147631 2.141104 2.656605 2.907251 3.814117 12 H 3.054947 2.121605 2.690922 3.608994 4.442485 6 7 8 9 10 6 H 0.000000 7 H 1.861553 0.000000 8 H 2.447336 3.085470 0.000000 9 C 4.993651 4.538073 3.274554 0.000000 10 H 5.936789 5.600569 3.987737 1.087220 0.000000 11 H 4.454192 4.271110 2.935420 1.092354 1.790937 12 H 5.340433 4.528561 4.007053 1.092707 1.785606 11 12 11 H 0.000000 12 H 1.755272 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.645926 -1.164188 0.117695 2 6 0 -1.007008 -0.175961 -0.070577 3 8 0 0.301219 -0.256224 -0.554927 4 6 0 1.325362 -0.143898 0.356912 5 6 0 2.561820 0.153506 -0.011039 6 1 0 3.345804 0.180343 0.731868 7 1 0 2.815429 0.349303 -1.044515 8 1 0 1.050423 -0.363322 1.383868 9 6 0 -1.490857 1.237105 0.078789 10 1 0 -2.489392 1.250914 0.508654 11 1 0 -0.799029 1.811027 0.699454 12 1 0 -1.501487 1.710516 -0.905984 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2073800 2.2453965 1.9232256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5933120620 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999838 0.017211 -0.000035 0.005285 Ang= 2.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556664985 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030992 -0.000093505 0.000042045 2 6 0.000108811 0.000311339 0.000318797 3 8 0.000104754 -0.000171710 -0.000418463 4 6 -0.000111727 0.000139742 0.000111379 5 6 0.000006654 -0.000022233 -0.000016372 6 1 0.000013729 0.000003105 -0.000011144 7 1 -0.000012063 0.000004936 0.000011451 8 1 0.000002633 -0.000024203 0.000028434 9 6 -0.000088573 -0.000343567 -0.000018527 10 1 0.000004379 0.000070270 -0.000005674 11 1 -0.000020092 0.000054859 -0.000116388 12 1 -0.000039498 0.000070967 0.000074465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418463 RMS 0.000133854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335362 RMS 0.000093294 Search for a saddle point. Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01173 0.00366 0.02012 0.02776 0.03095 Eigenvalues --- 0.03098 0.04706 0.07329 0.07612 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16156 Eigenvalues --- 0.22004 0.24964 0.24973 0.25061 0.32305 Eigenvalues --- 0.34517 0.34526 0.35139 0.35334 0.35753 Eigenvalues --- 0.35947 0.46079 0.49885 0.60978 1.09026 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D3 1 -0.71893 -0.66850 0.10439 0.10028 0.07556 D8 D7 A12 A13 A3 1 0.04996 0.04585 0.03722 -0.03193 0.02282 RFO step: Lambda0=5.088382810D-06 Lambda=-6.21203612D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751401 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25207 -0.00005 0.00000 0.00003 0.00003 2.25210 R2 2.64055 -0.00015 0.00000 -0.00025 -0.00025 2.64029 R3 2.83659 0.00007 0.00000 -0.00004 -0.00004 2.83655 R4 2.59996 -0.00008 0.00000 -0.00012 -0.00012 2.59984 R5 2.50178 -0.00001 0.00000 -0.00001 -0.00001 2.50176 R6 2.05136 0.00001 0.00000 0.00001 0.00001 2.05137 R7 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R8 2.04468 0.00000 0.00000 0.00001 0.00001 2.04469 R9 2.05455 -0.00000 0.00000 -0.00002 -0.00002 2.05453 R10 2.06425 -0.00012 0.00000 -0.00015 -0.00015 2.06409 R11 2.06492 0.00010 0.00000 0.00014 0.00014 2.06505 A1 2.10490 -0.00021 0.00000 -0.00009 -0.00009 2.10480 A2 2.20444 -0.00012 0.00000 -0.00017 -0.00017 2.20427 A3 1.97181 0.00034 0.00000 0.00047 0.00047 1.97228 A4 2.05161 0.00008 0.00000 -0.00003 -0.00003 2.05157 A5 2.12864 -0.00000 0.00000 -0.00004 -0.00004 2.12860 A6 2.00639 0.00003 0.00000 0.00000 0.00000 2.00640 A7 2.14706 -0.00003 0.00000 0.00004 0.00004 2.14710 A8 2.08540 0.00000 0.00000 -0.00003 -0.00003 2.08537 A9 2.12355 -0.00001 0.00000 0.00003 0.00003 2.12357 A10 2.07397 0.00000 0.00000 0.00001 0.00001 2.07398 A11 1.92553 -0.00002 0.00000 -0.00015 -0.00015 1.92538 A12 1.92516 -0.00002 0.00000 -0.00136 -0.00136 1.92380 A13 1.89791 0.00008 0.00000 0.00150 0.00150 1.89940 A14 1.92874 0.00001 0.00000 -0.00040 -0.00041 1.92834 A15 1.91972 -0.00005 0.00000 0.00038 0.00038 1.92010 A16 1.86565 -0.00000 0.00000 0.00008 0.00008 1.86574 D1 -1.73750 -0.00013 0.00000 0.01185 0.01185 -1.72565 D2 1.46845 -0.00024 0.00000 0.00856 0.00856 1.47700 D3 0.12314 -0.00010 0.00000 -0.01633 -0.01633 0.10681 D4 2.25893 -0.00011 0.00000 -0.01786 -0.01786 2.24107 D5 -1.98363 -0.00008 0.00000 -0.01765 -0.01765 -2.00128 D6 -3.08719 0.00001 0.00000 -0.01281 -0.01281 -3.10000 D7 -0.95141 0.00000 0.00000 -0.01433 -0.01433 -0.96574 D8 1.08922 0.00004 0.00000 -0.01412 -0.01413 1.07510 D9 -2.81740 -0.00002 0.00000 -0.00050 -0.00050 -2.81790 D10 0.37286 -0.00001 0.00000 -0.00061 -0.00061 0.37224 D11 -3.08546 0.00002 0.00000 -0.00009 -0.00009 -3.08555 D12 0.03095 0.00002 0.00000 0.00008 0.00008 0.03102 D13 0.00351 0.00001 0.00000 0.00003 0.00003 0.00354 D14 3.11991 0.00001 0.00000 0.00020 0.00020 3.12011 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.025242 0.001800 NO RMS Displacement 0.007517 0.001200 NO Predicted change in Energy=-5.607135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000520 0.042752 -0.006647 2 6 0 0.006089 0.014060 1.184752 3 8 0 1.212050 0.001690 1.890178 4 6 0 1.670849 -1.213080 2.344712 5 6 0 2.577511 -1.304975 3.305006 6 1 0 2.947887 -2.277501 3.595303 7 1 0 2.977285 -0.426894 3.794792 8 1 0 1.269397 -2.077740 1.825491 9 6 0 -1.196920 0.072186 2.080575 10 1 0 -2.109214 0.037490 1.490202 11 1 0 -1.174004 -0.751527 2.797533 12 1 0 -1.161091 0.998310 2.659520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191758 0.000000 3 O 2.251097 1.397183 0.000000 4 C 3.145792 2.371246 1.375777 0.000000 5 C 4.407301 3.584347 2.360846 1.323875 0.000000 6 H 5.200441 4.440291 3.333960 2.080335 1.080396 7 H 4.851045 3.979291 2.631976 2.104185 1.082005 8 H 3.076242 2.526286 2.081226 1.085537 2.120682 9 C 2.406497 1.501036 2.417510 3.153692 4.200254 10 H 2.586806 2.137371 3.345453 4.072222 5.202031 11 H 3.142262 2.140048 2.661556 2.917407 3.825925 12 H 3.061189 2.122733 2.686436 3.606831 4.438347 6 7 8 9 10 6 H 0.000000 7 H 1.861560 0.000000 8 H 2.447339 3.085502 0.000000 9 C 4.999485 4.540001 3.281763 0.000000 10 H 5.946840 5.603505 4.000204 1.087210 0.000000 11 H 4.467104 4.281719 2.945150 1.092272 1.790609 12 H 5.337633 4.521748 4.008111 1.092779 1.785894 11 12 11 H 0.000000 12 H 1.755319 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.640154 -1.167523 0.115873 2 6 0 -1.006526 -0.175864 -0.072315 3 8 0 0.301629 -0.249164 -0.557576 4 6 0 1.325630 -0.146381 0.355452 5 6 0 2.561866 0.155992 -0.009151 6 1 0 3.345806 0.175110 0.734038 7 1 0 2.815334 0.363624 -1.040353 8 1 0 1.050798 -0.377406 1.379897 9 6 0 -1.496537 1.234454 0.082608 10 1 0 -2.499978 1.241609 0.501032 11 1 0 -0.813732 1.803905 0.717085 12 1 0 -1.496626 1.717451 -0.897637 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2042263 2.2454887 1.9234507 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5941093084 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002543 0.000142 -0.000860 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556666479 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012392 -0.000056885 -0.000035197 2 6 0.000086307 0.000100306 0.000146090 3 8 -0.000019529 -0.000061006 -0.000121764 4 6 -0.000029598 0.000070540 0.000021466 5 6 0.000009333 -0.000014939 -0.000001237 6 1 0.000005227 0.000001454 -0.000003938 7 1 -0.000005242 0.000000954 0.000002805 8 1 -0.000002085 -0.000011286 0.000012394 9 6 -0.000021264 -0.000007702 -0.000022114 10 1 0.000013772 0.000015327 -0.000010644 11 1 -0.000008286 -0.000019456 -0.000025469 12 1 -0.000016244 -0.000017309 0.000037609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146090 RMS 0.000045342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096371 RMS 0.000032709 Search for a saddle point. Step number 5 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01146 0.00134 0.02009 0.02776 0.03094 Eigenvalues --- 0.03098 0.04735 0.07328 0.07610 0.15983 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16146 Eigenvalues --- 0.22003 0.24889 0.24972 0.25054 0.32304 Eigenvalues --- 0.34517 0.34524 0.35139 0.35334 0.35753 Eigenvalues --- 0.35947 0.46050 0.49879 0.60978 1.09021 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 A12 1 -0.72794 -0.67584 0.06202 0.05799 0.03608 D3 A13 A3 D6 A1 1 0.03547 -0.03126 0.02255 -0.02073 -0.02041 RFO step: Lambda0=3.334213039D-07 Lambda=-3.70629980D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00994395 RMS(Int)= 0.00008163 Iteration 2 RMS(Cart)= 0.00008467 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25210 0.00003 0.00000 0.00012 0.00012 2.25222 R2 2.64029 -0.00008 0.00000 -0.00032 -0.00032 2.63997 R3 2.83655 0.00001 0.00000 -0.00013 -0.00013 2.83642 R4 2.59984 -0.00004 0.00000 -0.00008 -0.00008 2.59976 R5 2.50176 0.00001 0.00000 0.00002 0.00002 2.50178 R6 2.05137 0.00000 0.00000 0.00002 0.00002 2.05139 R7 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R8 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R9 2.05453 -0.00001 0.00000 -0.00005 -0.00005 2.05447 R10 2.06409 -0.00000 0.00000 0.00022 0.00022 2.06431 R11 2.06505 0.00001 0.00000 -0.00016 -0.00016 2.06489 A1 2.10480 -0.00004 0.00000 0.00023 0.00023 2.10503 A2 2.20427 -0.00006 0.00000 -0.00024 -0.00024 2.20403 A3 1.97228 0.00010 0.00000 0.00014 0.00014 1.97242 A4 2.05157 0.00004 0.00000 0.00024 0.00024 2.05181 A5 2.12860 0.00001 0.00000 0.00011 0.00011 2.12872 A6 2.00640 0.00001 0.00000 -0.00002 -0.00002 2.00638 A7 2.14710 -0.00002 0.00000 -0.00009 -0.00009 2.14701 A8 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A9 2.12357 -0.00000 0.00000 -0.00000 -0.00000 2.12357 A10 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A11 1.92538 -0.00003 0.00000 -0.00043 -0.00043 1.92495 A12 1.92380 -0.00002 0.00000 -0.00138 -0.00138 1.92242 A13 1.89940 0.00006 0.00000 0.00174 0.00174 1.90114 A14 1.92834 0.00001 0.00000 -0.00082 -0.00082 1.92751 A15 1.92010 -0.00001 0.00000 0.00103 0.00103 1.92113 A16 1.86574 -0.00001 0.00000 -0.00009 -0.00009 1.86565 D1 -1.72565 -0.00003 0.00000 0.00255 0.00255 -1.72310 D2 1.47700 -0.00007 0.00000 0.00034 0.00034 1.47734 D3 0.10681 -0.00003 0.00000 -0.02051 -0.02051 0.08630 D4 2.24107 -0.00006 0.00000 -0.02275 -0.02275 2.21832 D5 -2.00128 -0.00005 0.00000 -0.02262 -0.02263 -2.02391 D6 -3.10000 0.00001 0.00000 -0.01813 -0.01813 -3.11812 D7 -0.96574 -0.00002 0.00000 -0.02037 -0.02037 -0.98611 D8 1.07510 -0.00000 0.00000 -0.02024 -0.02024 1.05485 D9 -2.81790 -0.00001 0.00000 -0.00125 -0.00125 -2.81915 D10 0.37224 -0.00001 0.00000 -0.00140 -0.00140 0.37084 D11 -3.08555 0.00001 0.00000 -0.00010 -0.00010 -3.08565 D12 0.03102 0.00001 0.00000 0.00000 0.00000 0.03103 D13 0.00354 0.00000 0.00000 0.00007 0.00007 0.00361 D14 3.12011 0.00000 0.00000 0.00017 0.00017 3.12029 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.033351 0.001800 NO RMS Displacement 0.009944 0.001200 NO Predicted change in Energy=-1.686423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000727 0.035904 -0.007521 2 6 0 0.005496 0.012222 1.184051 3 8 0 1.211542 0.001267 1.889020 4 6 0 1.670733 -1.212403 2.345958 5 6 0 2.578777 -1.302200 3.305156 6 1 0 2.949230 -2.274121 3.597369 7 1 0 2.979515 -0.423033 3.792192 8 1 0 1.268212 -2.078300 1.829608 9 6 0 -1.197278 0.072612 2.079927 10 1 0 -2.109272 0.055139 1.488383 11 1 0 -1.183719 -0.761863 2.784749 12 1 0 -1.152153 0.989547 2.672526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191824 0.000000 3 O 2.251147 1.397014 0.000000 4 C 3.144983 2.371234 1.375734 0.000000 5 C 4.406608 3.584490 2.360890 1.323884 0.000000 6 H 5.199393 4.440386 3.333977 2.080343 1.080395 7 H 4.850803 3.979527 2.632076 2.104188 1.082003 8 H 3.074915 2.526158 2.081187 1.085550 2.120650 9 C 2.406350 1.500967 2.417426 3.153969 4.201177 10 H 2.585355 2.136985 3.345328 4.078056 5.207767 11 H 3.135709 2.139082 2.668702 2.922913 3.836556 12 H 3.068855 2.123881 2.679110 3.594985 4.424044 6 7 8 9 10 6 H 0.000000 7 H 1.861559 0.000000 8 H 2.447273 3.085483 0.000000 9 C 5.000331 4.541268 3.281421 0.000000 10 H 5.954974 5.606420 4.009413 1.087181 0.000000 11 H 4.475325 4.296774 2.942323 1.092386 1.790169 12 H 5.322424 4.507739 3.997545 1.092694 1.786446 11 12 11 H 0.000000 12 H 1.755286 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.639177 -1.168060 0.116166 2 6 0 -1.006537 -0.175925 -0.073253 3 8 0 0.301686 -0.248162 -0.558002 4 6 0 1.325459 -0.145969 0.355283 5 6 0 2.561979 0.155899 -0.008809 6 1 0 3.345632 0.174624 0.734690 7 1 0 2.815922 0.363585 -1.039881 8 1 0 1.050198 -0.376877 1.379652 9 6 0 -1.497514 1.233882 0.082601 10 1 0 -2.508054 1.239046 0.483531 11 1 0 -0.825508 1.796391 0.734750 12 1 0 -1.478591 1.725675 -0.892981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2047550 2.2454742 1.9235878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5981306800 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000479 0.000235 -0.000106 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556668214 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000037968 -0.000004195 0.000034113 2 6 0.000007242 -0.000001391 0.000023049 3 8 0.000008591 -0.000029147 -0.000054778 4 6 -0.000000670 0.000009552 0.000005354 5 6 -0.000002138 0.000005068 -0.000010030 6 1 -0.000001466 0.000001294 -0.000002531 7 1 0.000000963 0.000001198 0.000000999 8 1 0.000000332 -0.000002130 0.000005206 9 6 -0.000035770 0.000108606 -0.000020157 10 1 -0.000008801 -0.000037560 0.000009410 11 1 0.000000547 -0.000020454 -0.000003093 12 1 -0.000006799 -0.000030842 0.000012457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108606 RMS 0.000025856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079749 RMS 0.000023303 Search for a saddle point. Step number 6 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01293 0.00128 0.02003 0.02776 0.03093 Eigenvalues --- 0.03098 0.04686 0.07318 0.07611 0.15965 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16130 Eigenvalues --- 0.22003 0.24781 0.24976 0.25050 0.32302 Eigenvalues --- 0.34516 0.34522 0.35139 0.35333 0.35753 Eigenvalues --- 0.35947 0.46010 0.49870 0.60978 1.09023 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 A3 1 0.72285 0.68422 -0.04436 -0.03822 -0.03057 A12 D3 D9 A1 A4 1 -0.02935 -0.02671 0.02580 0.02391 -0.01984 RFO step: Lambda0=1.328680035D-08 Lambda=-1.43098152D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076665 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25222 -0.00003 0.00000 -0.00003 -0.00003 2.25220 R2 2.63997 -0.00002 0.00000 -0.00006 -0.00006 2.63991 R3 2.83642 0.00004 0.00000 0.00012 0.00012 2.83653 R4 2.59976 -0.00001 0.00000 -0.00003 -0.00003 2.59973 R5 2.50178 -0.00001 0.00000 -0.00002 -0.00002 2.50176 R6 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R7 2.04165 -0.00000 0.00000 -0.00001 -0.00001 2.04164 R8 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R9 2.05447 0.00000 0.00000 0.00001 0.00001 2.05448 R10 2.06431 0.00001 0.00000 0.00005 0.00005 2.06436 R11 2.06489 -0.00002 0.00000 -0.00007 -0.00007 2.06482 A1 2.10503 -0.00008 0.00000 -0.00029 -0.00029 2.10474 A2 2.20403 0.00001 0.00000 0.00003 0.00003 2.20406 A3 1.97242 0.00007 0.00000 0.00028 0.00028 1.97270 A4 2.05181 0.00002 0.00000 0.00008 0.00008 2.05189 A5 2.12872 -0.00001 0.00000 -0.00004 -0.00004 2.12868 A6 2.00638 0.00001 0.00000 0.00004 0.00004 2.00642 A7 2.14701 -0.00000 0.00000 -0.00000 -0.00000 2.14701 A8 2.08537 -0.00000 0.00000 -0.00003 -0.00003 2.08534 A9 2.12357 0.00000 0.00000 0.00002 0.00002 2.12359 A10 2.07398 0.00000 0.00000 0.00001 0.00001 2.07399 A11 1.92495 0.00002 0.00000 0.00010 0.00010 1.92505 A12 1.92242 -0.00003 0.00000 -0.00042 -0.00042 1.92201 A13 1.90114 0.00004 0.00000 0.00045 0.00045 1.90159 A14 1.92751 -0.00002 0.00000 -0.00033 -0.00033 1.92718 A15 1.92113 0.00001 0.00000 0.00030 0.00030 1.92143 A16 1.86565 -0.00001 0.00000 -0.00009 -0.00009 1.86556 D1 -1.72310 -0.00000 0.00000 0.00079 0.00079 -1.72231 D2 1.47734 -0.00001 0.00000 0.00047 0.00047 1.47781 D3 0.08630 0.00002 0.00000 -0.00092 -0.00092 0.08537 D4 2.21832 -0.00001 0.00000 -0.00155 -0.00155 2.21676 D5 -2.02391 -0.00002 0.00000 -0.00164 -0.00164 -2.02554 D6 -3.11812 0.00003 0.00000 -0.00059 -0.00059 -3.11872 D7 -0.98611 -0.00000 0.00000 -0.00122 -0.00122 -0.98733 D8 1.05485 -0.00001 0.00000 -0.00130 -0.00131 1.05355 D9 -2.81915 -0.00001 0.00000 -0.00060 -0.00060 -2.81975 D10 0.37084 -0.00001 0.00000 -0.00054 -0.00054 0.37030 D11 -3.08565 0.00000 0.00000 0.00003 0.00003 -3.08562 D12 0.03103 0.00000 0.00000 0.00001 0.00001 0.03104 D13 0.00361 -0.00000 0.00000 -0.00004 -0.00004 0.00357 D14 3.12029 -0.00000 0.00000 -0.00005 -0.00005 3.12023 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001952 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-6.490564D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000256 0.035219 -0.007275 2 6 0 0.005491 0.012167 1.184299 3 8 0 1.211434 0.001205 1.889376 4 6 0 1.670760 -1.212431 2.346220 5 6 0 2.579214 -1.302137 3.305024 6 1 0 2.949768 -2.274041 3.597151 7 1 0 2.980192 -0.422933 3.791802 8 1 0 1.268036 -2.078377 1.830111 9 6 0 -1.197666 0.072968 2.079734 10 1 0 -2.109490 0.056082 1.487905 11 1 0 -1.184752 -0.762195 2.783798 12 1 0 -1.152374 0.989246 2.673270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191810 0.000000 3 O 2.250919 1.396980 0.000000 4 C 3.144497 2.371249 1.375718 0.000000 5 C 4.406077 3.584539 2.360844 1.323874 0.000000 6 H 5.198770 4.440424 3.333923 2.080314 1.080391 7 H 4.850357 3.979602 2.632038 2.104193 1.082005 8 H 3.074384 2.526156 2.081196 1.085549 2.120638 9 C 2.406412 1.501029 2.417674 3.154541 4.202032 10 H 2.585511 2.137113 3.345554 4.078740 5.208707 11 H 3.135121 2.138858 2.669172 2.923719 3.838054 12 H 3.069668 2.124234 2.679236 3.595056 4.424285 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447230 3.085482 0.000000 9 C 5.001221 4.542201 3.281810 0.000000 10 H 5.956046 5.607340 4.010075 1.087184 0.000000 11 H 4.476771 4.298596 2.942451 1.092414 1.789988 12 H 5.322608 4.508155 3.997450 1.092658 1.786605 11 12 11 H 0.000000 12 H 1.755223 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.638323 -1.168585 0.116108 2 6 0 -1.006482 -0.175976 -0.073409 3 8 0 0.301774 -0.247630 -0.558057 4 6 0 1.325496 -0.145632 0.355283 5 6 0 2.562059 0.156068 -0.008765 6 1 0 3.345678 0.174620 0.734769 7 1 0 2.816077 0.363772 -1.039817 8 1 0 1.050191 -0.376594 1.379627 9 6 0 -1.498458 1.233526 0.082639 10 1 0 -2.509254 1.238026 0.482940 11 1 0 -0.827281 1.795694 0.735982 12 1 0 -1.478719 1.726291 -0.892397 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2044005 2.2454057 1.9235356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5970248020 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000015 -0.000133 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556668286 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012897 -0.000000298 -0.000012353 2 6 0.000020056 0.000004127 0.000004705 3 8 -0.000020852 -0.000013433 0.000012326 4 6 0.000003244 0.000009154 -0.000004555 5 6 0.000005902 -0.000000060 -0.000000693 6 1 -0.000000671 -0.000000047 0.000001096 7 1 -0.000000345 -0.000000234 -0.000000168 8 1 -0.000002983 -0.000000257 0.000003754 9 6 0.000004967 0.000039345 -0.000007063 10 1 0.000004117 -0.000013300 -0.000001210 11 1 -0.000000882 -0.000012997 0.000004847 12 1 0.000000344 -0.000012000 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039345 RMS 0.000010353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019314 RMS 0.000006680 Search for a saddle point. Step number 7 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01264 0.00091 0.01913 0.02781 0.03094 Eigenvalues --- 0.03098 0.04621 0.07164 0.07603 0.15956 Eigenvalues --- 0.15997 0.16000 0.16000 0.16013 0.16128 Eigenvalues --- 0.22005 0.24779 0.25039 0.25113 0.32323 Eigenvalues --- 0.34505 0.34521 0.35139 0.35333 0.35753 Eigenvalues --- 0.35947 0.45996 0.49866 0.60979 1.09030 Eigenvectors required to have negative eigenvalues: D1 D2 D6 A3 A12 1 0.72332 0.68452 0.03524 -0.03413 -0.03004 A1 D5 D4 D11 A13 1 0.02930 -0.02817 -0.02264 -0.02239 0.01966 RFO step: Lambda0=2.417747010D-10 Lambda=-4.02524046D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121137 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25220 0.00001 0.00000 0.00003 0.00003 2.25223 R2 2.63991 -0.00001 0.00000 -0.00006 -0.00006 2.63984 R3 2.83653 -0.00001 0.00000 -0.00007 -0.00007 2.83646 R4 2.59973 -0.00000 0.00000 -0.00003 -0.00003 2.59970 R5 2.50176 0.00000 0.00000 0.00001 0.00001 2.50177 R6 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R7 2.04164 0.00000 0.00000 0.00000 0.00000 2.04165 R8 2.04469 -0.00000 0.00000 -0.00001 -0.00001 2.04469 R9 2.05448 -0.00000 0.00000 -0.00002 -0.00002 2.05446 R10 2.06436 0.00001 0.00000 0.00011 0.00011 2.06448 R11 2.06482 -0.00001 0.00000 -0.00009 -0.00009 2.06473 A1 2.10474 0.00002 0.00000 0.00019 0.00019 2.10493 A2 2.20406 -0.00001 0.00000 -0.00009 -0.00009 2.20397 A3 1.97270 -0.00001 0.00000 -0.00008 -0.00008 1.97262 A4 2.05189 0.00001 0.00000 0.00013 0.00013 2.05202 A5 2.12868 0.00000 0.00000 0.00003 0.00003 2.12871 A6 2.00642 -0.00000 0.00000 -0.00000 -0.00000 2.00641 A7 2.14701 -0.00000 0.00000 -0.00002 -0.00002 2.14699 A8 2.08534 -0.00000 0.00000 -0.00001 -0.00001 2.08534 A9 2.12359 0.00000 0.00000 0.00001 0.00001 2.12360 A10 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A11 1.92505 -0.00001 0.00000 -0.00010 -0.00010 1.92495 A12 1.92201 -0.00000 0.00000 -0.00029 -0.00029 1.92172 A13 1.90159 0.00001 0.00000 0.00034 0.00034 1.90193 A14 1.92718 -0.00000 0.00000 -0.00027 -0.00027 1.92691 A15 1.92143 0.00001 0.00000 0.00035 0.00035 1.92178 A16 1.86556 -0.00000 0.00000 -0.00002 -0.00002 1.86555 D1 -1.72231 -0.00000 0.00000 0.00023 0.00023 -1.72208 D2 1.47781 -0.00000 0.00000 -0.00008 -0.00008 1.47773 D3 0.08537 0.00001 0.00000 -0.00169 -0.00169 0.08369 D4 2.21676 -0.00000 0.00000 -0.00229 -0.00229 2.21447 D5 -2.02554 -0.00000 0.00000 -0.00227 -0.00227 -2.02781 D6 -3.11872 0.00001 0.00000 -0.00134 -0.00134 -3.12006 D7 -0.98733 -0.00000 0.00000 -0.00194 -0.00194 -0.98928 D8 1.05355 -0.00000 0.00000 -0.00193 -0.00193 1.05162 D9 -2.81975 -0.00001 0.00000 -0.00112 -0.00112 -2.82087 D10 0.37030 -0.00001 0.00000 -0.00126 -0.00126 0.36904 D11 -3.08562 -0.00000 0.00000 -0.00019 -0.00019 -3.08582 D12 0.03104 -0.00000 0.00000 -0.00009 -0.00009 0.03095 D13 0.00357 -0.00000 0.00000 -0.00004 -0.00004 0.00353 D14 3.12023 0.00000 0.00000 0.00006 0.00006 3.12030 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003154 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-2.000533D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000149 0.034987 -0.007324 2 6 0 0.005515 0.012228 1.184273 3 8 0 1.211245 0.001233 1.889647 4 6 0 1.670521 -1.212316 2.346730 5 6 0 2.579665 -1.301891 3.304901 6 1 0 2.949969 -2.273804 3.597317 7 1 0 2.981367 -0.422604 3.790922 8 1 0 1.267030 -2.078385 1.831428 9 6 0 -1.197769 0.073024 2.079472 10 1 0 -2.109398 0.057531 1.487325 11 1 0 -1.185751 -0.763415 2.782129 12 1 0 -1.151889 0.988183 2.674597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191828 0.000000 3 O 2.251025 1.396946 0.000000 4 C 3.144594 2.371298 1.375703 0.000000 5 C 4.406077 3.584719 2.360857 1.323880 0.000000 6 H 5.198764 4.440555 3.333930 2.080316 1.080392 7 H 4.850310 3.979873 2.632075 2.104200 1.082002 8 H 3.074588 2.526042 2.081180 1.085549 2.120631 9 C 2.406337 1.500990 2.417547 3.154459 4.202508 10 H 2.585230 2.136996 3.345400 4.079077 5.209502 11 H 3.134349 2.138663 2.669606 2.923931 3.839479 12 H 3.070470 2.124415 2.678548 3.593840 4.423371 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447210 3.085480 0.000000 9 C 5.001518 4.543115 3.281054 0.000000 10 H 5.956877 5.608296 4.010088 1.087173 0.000000 11 H 4.477721 4.301011 2.940937 1.092474 1.789858 12 H 5.321392 4.507805 3.995740 1.092610 1.786772 11 12 11 H 0.000000 12 H 1.755223 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.638195 -1.168741 0.116268 2 6 0 -1.006504 -0.176071 -0.073537 3 8 0 0.301810 -0.247392 -0.557982 4 6 0 1.325479 -0.145048 0.355356 5 6 0 2.562240 0.155728 -0.008804 6 1 0 3.345732 0.174753 0.734853 7 1 0 2.816515 0.362294 -1.040019 8 1 0 1.049925 -0.374810 1.379903 9 6 0 -1.498741 1.233313 0.082382 10 1 0 -2.510089 1.237499 0.481259 11 1 0 -0.828627 1.794849 0.737457 12 1 0 -1.477219 1.726950 -0.892120 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2055700 2.2452035 1.9234668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5970227078 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000070 0.000029 -0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693635. 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) = -306.556668283 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022855 0.000006242 0.000018526 2 6 -0.000007019 -0.000008772 -0.000007901 3 8 0.000005216 0.000002658 -0.000009481 4 6 0.000001788 -0.000003202 -0.000005134 5 6 -0.000002177 0.000002343 -0.000003670 6 1 -0.000001253 0.000001562 -0.000000814 7 1 0.000001320 0.000001162 -0.000000257 8 1 0.000000492 -0.000000362 0.000002852 9 6 -0.000011439 -0.000026013 0.000005984 10 1 -0.000007688 0.000005225 0.000003139 11 1 0.000000209 0.000011274 -0.000001774 12 1 -0.000002304 0.000007882 -0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026013 RMS 0.000008227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036413 RMS 0.000009230 Search for a saddle point. Step number 8 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01300 0.00135 0.01701 0.02779 0.03092 Eigenvalues --- 0.03098 0.04567 0.07071 0.07602 0.15946 Eigenvalues --- 0.15997 0.16000 0.16000 0.16013 0.16133 Eigenvalues --- 0.22004 0.24751 0.25019 0.25104 0.32323 Eigenvalues --- 0.34462 0.34519 0.35138 0.35333 0.35753 Eigenvalues --- 0.35947 0.45967 0.49859 0.60979 1.09016 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 A3 1 -0.72124 -0.68643 0.04043 0.03376 0.03221 D9 A12 D3 A1 A4 1 -0.02724 0.02660 0.02632 -0.02415 0.02017 RFO step: Lambda0=8.813247094D-11 Lambda=-2.72707692D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053265 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25223 -0.00002 0.00000 -0.00002 -0.00002 2.25221 R2 2.63984 -0.00000 0.00000 0.00002 0.00002 2.63986 R3 2.83646 0.00002 0.00000 0.00005 0.00005 2.83651 R4 2.59970 -0.00000 0.00000 0.00001 0.00001 2.59971 R5 2.50177 -0.00001 0.00000 -0.00001 -0.00001 2.50176 R6 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R7 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R8 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R9 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 R10 2.06448 -0.00001 0.00000 -0.00005 -0.00005 2.06443 R11 2.06473 0.00001 0.00000 0.00004 0.00004 2.06477 A1 2.10493 -0.00004 0.00000 -0.00013 -0.00013 2.10480 A2 2.20397 0.00001 0.00000 0.00005 0.00005 2.20402 A3 1.97262 0.00002 0.00000 0.00006 0.00006 1.97269 A4 2.05202 -0.00000 0.00000 -0.00004 -0.00004 2.05198 A5 2.12871 -0.00001 0.00000 -0.00002 -0.00002 2.12869 A6 2.00641 0.00000 0.00000 0.00001 0.00001 2.00643 A7 2.14699 0.00000 0.00000 0.00001 0.00001 2.14699 A8 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A9 2.12360 0.00000 0.00000 0.00000 0.00000 2.12360 A10 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A11 1.92495 0.00001 0.00000 0.00007 0.00007 1.92502 A12 1.92172 0.00000 0.00000 0.00013 0.00013 1.92185 A13 1.90193 -0.00001 0.00000 -0.00016 -0.00016 1.90177 A14 1.92691 -0.00000 0.00000 0.00011 0.00011 1.92702 A15 1.92178 -0.00001 0.00000 -0.00016 -0.00016 1.92162 A16 1.86555 -0.00000 0.00000 -0.00000 -0.00000 1.86555 D1 -1.72208 0.00000 0.00000 -0.00006 -0.00006 -1.72214 D2 1.47773 0.00000 0.00000 0.00010 0.00010 1.47782 D3 0.08369 -0.00000 0.00000 0.00094 0.00094 0.08463 D4 2.21447 0.00001 0.00000 0.00121 0.00121 2.21569 D5 -2.02781 0.00001 0.00000 0.00120 0.00120 -2.02662 D6 -3.12006 -0.00001 0.00000 0.00077 0.00077 -3.11930 D7 -0.98928 0.00000 0.00000 0.00104 0.00104 -0.98824 D8 1.05162 0.00000 0.00000 0.00102 0.00102 1.05264 D9 -2.82087 -0.00001 0.00000 0.00017 0.00017 -2.82070 D10 0.36904 -0.00001 0.00000 0.00021 0.00021 0.36925 D11 -3.08582 -0.00000 0.00000 0.00005 0.00005 -3.08577 D12 0.03095 -0.00000 0.00000 0.00001 0.00001 0.03096 D13 0.00353 -0.00000 0.00000 0.00001 0.00001 0.00354 D14 3.12030 -0.00000 0.00000 -0.00004 -0.00004 3.12026 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.359132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3969 -DE/DX = 0.0 ! ! R3 R(2,9) 1.501 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6036 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.2782 -DE/DX = 0.0 ! ! A3 A(3,2,9) 113.0228 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.5719 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9663 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.9591 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.0133 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4809 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6731 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.831 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.2916 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.1064 -DE/DX = 0.0 ! ! A13 A(2,9,12) 108.9725 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4037 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.1097 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8879 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -98.6677 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) 84.6675 -DE/DX = 0.0 ! ! D3 D(1,2,9,10) 4.7949 -DE/DX = 0.0 ! ! D4 D(1,2,9,11) 126.8799 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -116.1852 -DE/DX = 0.0 ! ! D6 D(3,2,9,10) -178.7663 -DE/DX = 0.0 ! ! D7 D(3,2,9,11) -56.6813 -DE/DX = 0.0 ! ! D8 D(3,2,9,12) 60.2536 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -161.6242 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 21.1443 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.8042 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.7733 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.2024 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.7799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000149 0.034987 -0.007324 2 6 0 0.005515 0.012228 1.184273 3 8 0 1.211245 0.001233 1.889647 4 6 0 1.670521 -1.212316 2.346730 5 6 0 2.579665 -1.301891 3.304901 6 1 0 2.949969 -2.273804 3.597317 7 1 0 2.981367 -0.422604 3.790922 8 1 0 1.267030 -2.078385 1.831428 9 6 0 -1.197769 0.073024 2.079472 10 1 0 -2.109398 0.057531 1.487325 11 1 0 -1.185751 -0.763415 2.782129 12 1 0 -1.151889 0.988183 2.674597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191828 0.000000 3 O 2.251025 1.396946 0.000000 4 C 3.144594 2.371298 1.375703 0.000000 5 C 4.406077 3.584719 2.360857 1.323880 0.000000 6 H 5.198764 4.440555 3.333930 2.080316 1.080392 7 H 4.850310 3.979873 2.632075 2.104200 1.082002 8 H 3.074588 2.526042 2.081180 1.085549 2.120631 9 C 2.406337 1.500990 2.417547 3.154459 4.202508 10 H 2.585230 2.136996 3.345400 4.079077 5.209502 11 H 3.134349 2.138663 2.669606 2.923931 3.839479 12 H 3.070470 2.124415 2.678548 3.593840 4.423371 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447210 3.085480 0.000000 9 C 5.001518 4.543115 3.281054 0.000000 10 H 5.956877 5.608296 4.010088 1.087173 0.000000 11 H 4.477721 4.301011 2.940937 1.092474 1.789858 12 H 5.321392 4.507805 3.995740 1.092610 1.786772 11 12 11 H 0.000000 12 H 1.755223 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.638195 -1.168741 0.116268 2 6 0 -1.006504 -0.176071 -0.073537 3 8 0 0.301810 -0.247392 -0.557982 4 6 0 1.325479 -0.145048 0.355356 5 6 0 2.562240 0.155728 -0.008804 6 1 0 3.345732 0.174753 0.734853 7 1 0 2.816515 0.362294 -1.040019 8 1 0 1.049925 -0.374810 1.379903 9 6 0 -1.498741 1.233313 0.082382 10 1 0 -2.510089 1.237499 0.481259 11 1 0 -0.828627 1.794849 0.737457 12 1 0 -1.477219 1.726950 -0.892120 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2055700 2.2452035 1.9234668 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17534 -19.14237 -10.32663 -10.24672 -10.19847 Alpha occ. eigenvalues -- -10.16996 -1.12333 -1.05357 -0.79391 -0.76242 Alpha occ. eigenvalues -- -0.64115 -0.58034 -0.52288 -0.49513 -0.48761 Alpha occ. eigenvalues -- -0.45591 -0.44220 -0.41966 -0.39846 -0.38883 Alpha occ. eigenvalues -- -0.36710 -0.30164 -0.25692 Alpha virt. eigenvalues -- -0.03772 -0.00511 -0.00137 0.02201 0.02645 Alpha virt. eigenvalues -- 0.04054 0.04903 0.05733 0.06520 0.07485 Alpha virt. eigenvalues -- 0.08212 0.08415 0.09546 0.10754 0.11820 Alpha virt. eigenvalues -- 0.12685 0.14432 0.15356 0.16541 0.18238 Alpha virt. eigenvalues -- 0.18799 0.19738 0.20641 0.21637 0.22946 Alpha virt. eigenvalues -- 0.23854 0.25425 0.27799 0.27994 0.28840 Alpha virt. eigenvalues -- 0.29874 0.30517 0.31881 0.34178 0.35905 Alpha virt. eigenvalues -- 0.38142 0.40184 0.43948 0.44720 0.46848 Alpha virt. eigenvalues -- 0.47595 0.48610 0.52188 0.53387 0.55273 Alpha virt. eigenvalues -- 0.56398 0.59245 0.61170 0.61825 0.63441 Alpha virt. eigenvalues -- 0.64719 0.65924 0.65960 0.67328 0.69102 Alpha virt. eigenvalues -- 0.69430 0.73407 0.76595 0.76929 0.78570 Alpha virt. eigenvalues -- 0.84004 0.86019 0.86198 0.91592 0.93274 Alpha virt. eigenvalues -- 0.98547 1.00687 1.02868 1.05849 1.08429 Alpha virt. eigenvalues -- 1.09621 1.11217 1.12559 1.14946 1.16470 Alpha virt. eigenvalues -- 1.18086 1.21699 1.25026 1.26400 1.31526 Alpha virt. eigenvalues -- 1.33976 1.36651 1.38704 1.41866 1.43801 Alpha virt. eigenvalues -- 1.48376 1.61169 1.63087 1.65709 1.69122 Alpha virt. eigenvalues -- 1.70509 1.72043 1.75715 1.82680 1.85496 Alpha virt. eigenvalues -- 1.86124 1.93059 1.97350 2.02559 2.05171 Alpha virt. eigenvalues -- 2.10200 2.11562 2.18037 2.21579 2.22845 Alpha virt. eigenvalues -- 2.29514 2.31926 2.33450 2.34915 2.39007 Alpha virt. eigenvalues -- 2.44625 2.51676 2.54524 2.55601 2.61348 Alpha virt. eigenvalues -- 2.64886 2.68164 2.74886 2.75224 2.78684 Alpha virt. eigenvalues -- 2.81663 2.84048 2.89380 3.01555 3.09046 Alpha virt. eigenvalues -- 3.10286 3.12887 3.18369 3.22583 3.25426 Alpha virt. eigenvalues -- 3.27676 3.29731 3.31437 3.36271 3.37568 Alpha virt. eigenvalues -- 3.38714 3.42907 3.44954 3.49147 3.55192 Alpha virt. eigenvalues -- 3.56540 3.61316 3.66278 3.71072 3.71695 Alpha virt. eigenvalues -- 3.83567 3.93962 3.96506 4.16741 4.18644 Alpha virt. eigenvalues -- 4.23865 4.35801 4.81101 5.05633 5.09230 Alpha virt. eigenvalues -- 5.21462 5.37955 5.79336 6.04223 6.79360 Alpha virt. eigenvalues -- 6.82519 6.88984 6.99955 7.04464 7.10437 Alpha virt. eigenvalues -- 7.19481 7.29977 7.31499 7.47051 23.80475 Alpha virt. eigenvalues -- 23.99455 24.02850 24.12684 49.95682 49.98837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.017019 0.459297 -0.035638 0.001406 -0.002241 0.000023 2 C 0.459297 4.736168 0.286726 -0.019579 -0.018141 0.000967 3 O -0.035638 0.286726 8.182326 0.229940 -0.155357 0.008574 4 C 0.001406 -0.019579 0.229940 4.956527 0.384206 -0.026818 5 C -0.002241 -0.018141 -0.155357 0.384206 5.283168 0.390320 6 H 0.000023 0.000967 0.008574 -0.026818 0.390320 0.571713 7 H 0.000099 0.002024 -0.003682 -0.024815 0.398170 -0.035129 8 H 0.004523 0.012535 -0.064455 0.438237 -0.073852 -0.007249 9 C -0.057220 0.222878 -0.108976 -0.044063 0.032721 0.000317 10 H -0.002588 -0.055426 0.009071 -0.007040 0.001870 -0.000002 11 H 0.004527 -0.044585 -0.006259 0.018741 -0.002154 -0.000021 12 H 0.000530 -0.022533 -0.004485 0.000239 -0.004964 -0.000005 7 8 9 10 11 12 1 O 0.000099 0.004523 -0.057220 -0.002588 0.004527 0.000530 2 C 0.002024 0.012535 0.222878 -0.055426 -0.044585 -0.022533 3 O -0.003682 -0.064455 -0.108976 0.009071 -0.006259 -0.004485 4 C -0.024815 0.438237 -0.044063 -0.007040 0.018741 0.000239 5 C 0.398170 -0.073852 0.032721 0.001870 -0.002154 -0.004964 6 H -0.035129 -0.007249 0.000317 -0.000002 -0.000021 -0.000005 7 H 0.555551 0.006704 0.000091 -0.000001 0.000028 0.000016 8 H 0.006704 0.578410 0.002124 0.000024 -0.000362 -0.000007 9 C 0.000091 0.002124 5.041930 0.438167 0.396336 0.398943 10 H -0.000001 0.000024 0.438167 0.519076 -0.026150 -0.024959 11 H 0.000028 -0.000362 0.396336 -0.026150 0.538070 -0.022837 12 H 0.000016 -0.000007 0.398943 -0.024959 -0.022837 0.522489 Mulliken charges: 1 1 O -0.389738 2 C 0.439670 3 O -0.337783 4 C 0.093021 5 C -0.233745 6 H 0.097310 7 H 0.100944 8 H 0.103368 9 C -0.323246 10 H 0.147959 11 H 0.144667 12 H 0.157574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.389738 2 C 0.439670 3 O -0.337783 4 C 0.196389 5 C -0.035491 9 C 0.126953 Electronic spatial extent (au): = 647.5121 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5814 Y= 2.7747 Z= 0.8086 Tot= 2.9480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5223 YY= -39.0757 ZZ= -34.2986 XY= -4.3443 XZ= 1.2290 YZ= -0.6297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7766 YY= -2.7768 ZZ= 2.0002 XY= -4.3443 XZ= 1.2290 YZ= -0.6297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3118 YYY= 1.0263 ZZZ= -0.8440 XYY= -3.5212 XXY= 8.5343 XXZ= -1.2567 XZZ= -0.6476 YZZ= -0.6503 YYZ= -1.2316 XYZ= -1.6193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.4571 YYYY= -177.6574 ZZZZ= -69.3871 XXXY= -4.0971 XXXZ= 1.4099 YYYX= -2.9765 YYYZ= -0.7353 ZZZX= 0.3260 ZZZY= -2.7031 XXYY= -146.8999 XXZZ= -106.8091 YYZZ= -39.2471 XXYZ= -0.7030 YYXZ= 0.1323 ZZXY= 0.9597 N-N= 2.255970227078D+02 E-N=-1.168284650686D+03 KE= 3.053937438622D+02 B after Tr= -0.010000 -0.031957 0.005239 Rot= 0.999995 0.003066 -0.001166 0.000459 Ang= 0.38 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 C,2,B8,1,A7,3,D6,0 H,9,B9,2,A8,1,D7,0 H,9,B10,2,A9,1,D8,0 H,9,B11,2,A10,1,D9,0 Variables: B1=1.19182814 B2=1.39694561 B3=1.37570308 B4=1.32387992 B5=1.08039233 B6=1.08200206 B7=1.08554891 B8=1.50098991 B9=1.08717299 B10=1.09247425 B11=1.09260981 A1=120.60355575 A2=117.57189773 A3=121.96627351 A4=119.48094901 A5=121.67312912 A6=114.95906 A7=126.27821096 A8=110.29158001 A9=110.10644213 A10=108.97248958 D1=-98.66773313 D2=-161.62419221 D3=-176.80419927 D4=1.77330168 D5=21.14427681 D6=176.19166865 D7=4.79488112 D8=126.87992931 D9=-116.18516373 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C4H 6O2 syn vinyl acetate O-C-O-C scan\\0,1\O,-0.000149072,0.0349874212,-0 .0073238918\C,0.0055152831,0.0122275339,1.1842734443\O,1.2112448034,0. 0012329957,1.8896474525\C,1.6705206322,-1.2123157524,2.3467296401\C,2. 579664636,-1.3018908214,3.3049005719\H,2.9499693901,-2.2738037482,3.59 73167956\H,2.9813674163,-0.422603512,3.7909223359\H,1.2670298611,-2.07 83846664,1.8314275354\C,-1.1977691871,0.0730236648,2.0794723148\H,-2.1 093977848,0.0575307343,1.4873250469\H,-1.1857509425,-0.7634147402,2.78 21289518\H,-1.1518886189,0.9881834758,2.6745972449\\Version=ES64L-G16R evC.01\State=1-A\HF=-306.5566683\RMSD=5.980e-09\RMSF=8.227e-06\Dipole= -0.5182236,-0.3530616,0.9757129\Quadrupole=2.0287325,2.0487622,-4.0774 948,-1.1906425,-0.116427,0.9944899\PG=C01 [X(C4H6O2)]\\@ The archive entry for this job was punched. IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 16 minutes 13.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 30.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 11:31:13 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.chk" ------------------------------------- C4H6O2 syn vinyl acetate O-C-O-C scan ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.000149072,0.0349874212,-0.0073238918 C,0,0.0055152831,0.0122275339,1.1842734443 O,0,1.2112448034,0.0012329957,1.8896474525 C,0,1.6705206322,-1.2123157524,2.3467296401 C,0,2.579664636,-1.3018908214,3.3049005719 H,0,2.9499693901,-2.2738037482,3.5973167956 H,0,2.9813674163,-0.422603512,3.7909223359 H,0,1.2670298611,-2.0783846664,1.8314275354 C,0,-1.1977691871,0.0730236648,2.0794723148 H,0,-2.1093977848,0.0575307343,1.4873250469 H,0,-1.1857509425,-0.7634147402,2.7821289518 H,0,-1.1518886189,0.9881834758,2.6745972449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3969 calculate D2E/DX2 analytically ! ! R3 R(2,9) 1.501 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3757 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3239 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.082 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0925 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 120.6036 calculate D2E/DX2 analytically ! ! A2 A(1,2,9) 126.2782 calculate D2E/DX2 analytically ! ! A3 A(3,2,9) 113.0228 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 117.5719 calculate D2E/DX2 analytically ! ! A5 A(3,4,5) 121.9663 calculate D2E/DX2 analytically ! ! A6 A(3,4,8) 114.9591 calculate D2E/DX2 analytically ! ! A7 A(5,4,8) 123.0133 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 119.4809 calculate D2E/DX2 analytically ! ! A9 A(4,5,7) 121.6731 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 118.831 calculate D2E/DX2 analytically ! ! A11 A(2,9,10) 110.2916 calculate D2E/DX2 analytically ! ! A12 A(2,9,11) 110.1064 calculate D2E/DX2 analytically ! ! A13 A(2,9,12) 108.9725 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 110.4037 calculate D2E/DX2 analytically ! ! A15 A(10,9,12) 110.1097 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 106.8879 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -98.6677 calculate D2E/DX2 analytically ! ! D2 D(9,2,3,4) 84.6675 calculate D2E/DX2 analytically ! ! D3 D(1,2,9,10) 4.7949 calculate D2E/DX2 analytically ! ! D4 D(1,2,9,11) 126.8799 calculate D2E/DX2 analytically ! ! D5 D(1,2,9,12) -116.1852 calculate D2E/DX2 analytically ! ! D6 D(3,2,9,10) -178.7663 calculate D2E/DX2 analytically ! ! D7 D(3,2,9,11) -56.6813 calculate D2E/DX2 analytically ! ! D8 D(3,2,9,12) 60.2536 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -161.6242 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 21.1443 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) -176.8042 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) 1.7733 calculate D2E/DX2 analytically ! ! D13 D(8,4,5,6) 0.2024 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,7) 178.7799 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000149 0.034987 -0.007324 2 6 0 0.005515 0.012228 1.184273 3 8 0 1.211245 0.001233 1.889647 4 6 0 1.670521 -1.212316 2.346730 5 6 0 2.579665 -1.301891 3.304901 6 1 0 2.949969 -2.273804 3.597317 7 1 0 2.981367 -0.422604 3.790922 8 1 0 1.267030 -2.078385 1.831428 9 6 0 -1.197769 0.073024 2.079472 10 1 0 -2.109398 0.057531 1.487325 11 1 0 -1.185751 -0.763415 2.782129 12 1 0 -1.151889 0.988183 2.674597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191828 0.000000 3 O 2.251025 1.396946 0.000000 4 C 3.144594 2.371298 1.375703 0.000000 5 C 4.406077 3.584719 2.360857 1.323880 0.000000 6 H 5.198764 4.440555 3.333930 2.080316 1.080392 7 H 4.850310 3.979873 2.632075 2.104200 1.082002 8 H 3.074588 2.526042 2.081180 1.085549 2.120631 9 C 2.406337 1.500990 2.417547 3.154459 4.202508 10 H 2.585230 2.136996 3.345400 4.079077 5.209502 11 H 3.134349 2.138663 2.669606 2.923931 3.839479 12 H 3.070470 2.124415 2.678548 3.593840 4.423371 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447210 3.085480 0.000000 9 C 5.001518 4.543115 3.281054 0.000000 10 H 5.956877 5.608296 4.010088 1.087173 0.000000 11 H 4.477721 4.301011 2.940937 1.092474 1.789858 12 H 5.321392 4.507805 3.995740 1.092610 1.786772 11 12 11 H 0.000000 12 H 1.755223 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 8 0 -1.638195 -1.168741 0.116268 2 6 0 -1.006504 -0.176071 -0.073537 3 8 0 0.301810 -0.247392 -0.557982 4 6 0 1.325479 -0.145048 0.355356 5 6 0 2.562240 0.155728 -0.008804 6 1 0 3.345732 0.174753 0.734853 7 1 0 2.816515 0.362294 -1.040019 8 1 0 1.049925 -0.374810 1.379903 9 6 0 -1.498741 1.233313 0.082382 10 1 0 -2.510089 1.237499 0.481259 11 1 0 -0.828627 1.794849 0.737457 12 1 0 -1.477219 1.726950 -0.892120 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2055700 2.2452035 1.9234668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5970227078 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262113/Gau-494007.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=210693635. 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) = -306.556668283 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 198 NOA= 23 NOB= 23 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.60382890D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=210649887. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.03D-14 2.56D-09 XBig12= 6.35D+01 4.63D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.03D-14 2.56D-09 XBig12= 9.04D+00 6.26D-01. 36 vectors produced by pass 2 Test12= 1.03D-14 2.56D-09 XBig12= 2.15D-01 6.28D-02. 36 vectors produced by pass 3 Test12= 1.03D-14 2.56D-09 XBig12= 8.23D-04 4.15D-03. 36 vectors produced by pass 4 Test12= 1.03D-14 2.56D-09 XBig12= 1.87D-06 1.74D-04. 27 vectors produced by pass 5 Test12= 1.03D-14 2.56D-09 XBig12= 2.53D-09 7.12D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 2.56D-09 XBig12= 3.32D-12 3.62D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 2.56D-09 XBig12= 4.40D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 Solved reduced A of dimension 217 with 39 vectors. Isotropic polarizability for W= 0.000000 57.51 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17534 -19.14237 -10.32663 -10.24672 -10.19847 Alpha occ. eigenvalues -- -10.16996 -1.12333 -1.05357 -0.79391 -0.76242 Alpha occ. eigenvalues -- -0.64115 -0.58034 -0.52288 -0.49513 -0.48761 Alpha occ. eigenvalues -- -0.45591 -0.44220 -0.41966 -0.39846 -0.38883 Alpha occ. eigenvalues -- -0.36710 -0.30164 -0.25692 Alpha virt. eigenvalues -- -0.03772 -0.00511 -0.00137 0.02201 0.02645 Alpha virt. eigenvalues -- 0.04054 0.04903 0.05733 0.06520 0.07485 Alpha virt. eigenvalues -- 0.08212 0.08415 0.09546 0.10754 0.11820 Alpha virt. eigenvalues -- 0.12685 0.14432 0.15356 0.16541 0.18238 Alpha virt. eigenvalues -- 0.18799 0.19738 0.20641 0.21637 0.22946 Alpha virt. eigenvalues -- 0.23854 0.25425 0.27799 0.27994 0.28840 Alpha virt. eigenvalues -- 0.29874 0.30517 0.31881 0.34178 0.35905 Alpha virt. eigenvalues -- 0.38142 0.40184 0.43948 0.44720 0.46848 Alpha virt. eigenvalues -- 0.47595 0.48610 0.52188 0.53387 0.55273 Alpha virt. eigenvalues -- 0.56398 0.59245 0.61170 0.61825 0.63441 Alpha virt. eigenvalues -- 0.64719 0.65924 0.65960 0.67328 0.69102 Alpha virt. eigenvalues -- 0.69430 0.73407 0.76595 0.76929 0.78570 Alpha virt. eigenvalues -- 0.84004 0.86019 0.86198 0.91592 0.93274 Alpha virt. eigenvalues -- 0.98547 1.00687 1.02868 1.05849 1.08429 Alpha virt. eigenvalues -- 1.09621 1.11217 1.12559 1.14946 1.16470 Alpha virt. eigenvalues -- 1.18086 1.21699 1.25026 1.26400 1.31526 Alpha virt. eigenvalues -- 1.33976 1.36651 1.38704 1.41866 1.43801 Alpha virt. eigenvalues -- 1.48376 1.61169 1.63087 1.65709 1.69122 Alpha virt. eigenvalues -- 1.70509 1.72043 1.75715 1.82680 1.85496 Alpha virt. eigenvalues -- 1.86124 1.93059 1.97350 2.02559 2.05171 Alpha virt. eigenvalues -- 2.10200 2.11562 2.18037 2.21579 2.22845 Alpha virt. eigenvalues -- 2.29514 2.31926 2.33450 2.34915 2.39007 Alpha virt. eigenvalues -- 2.44625 2.51676 2.54524 2.55601 2.61348 Alpha virt. eigenvalues -- 2.64886 2.68164 2.74886 2.75224 2.78684 Alpha virt. eigenvalues -- 2.81663 2.84048 2.89380 3.01555 3.09046 Alpha virt. eigenvalues -- 3.10286 3.12887 3.18369 3.22583 3.25426 Alpha virt. eigenvalues -- 3.27676 3.29731 3.31437 3.36271 3.37568 Alpha virt. eigenvalues -- 3.38714 3.42907 3.44954 3.49147 3.55192 Alpha virt. eigenvalues -- 3.56540 3.61316 3.66278 3.71072 3.71695 Alpha virt. eigenvalues -- 3.83567 3.93962 3.96506 4.16741 4.18644 Alpha virt. eigenvalues -- 4.23865 4.35801 4.81101 5.05633 5.09230 Alpha virt. eigenvalues -- 5.21462 5.37955 5.79336 6.04223 6.79360 Alpha virt. eigenvalues -- 6.82519 6.88984 6.99955 7.04464 7.10437 Alpha virt. eigenvalues -- 7.19481 7.29977 7.31499 7.47051 23.80475 Alpha virt. eigenvalues -- 23.99455 24.02850 24.12684 49.95682 49.98837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.017019 0.459297 -0.035638 0.001406 -0.002241 0.000023 2 C 0.459297 4.736169 0.286726 -0.019579 -0.018141 0.000967 3 O -0.035638 0.286726 8.182326 0.229940 -0.155357 0.008574 4 C 0.001406 -0.019579 0.229940 4.956527 0.384206 -0.026818 5 C -0.002241 -0.018141 -0.155357 0.384206 5.283168 0.390320 6 H 0.000023 0.000967 0.008574 -0.026818 0.390320 0.571714 7 H 0.000099 0.002024 -0.003682 -0.024815 0.398170 -0.035129 8 H 0.004523 0.012535 -0.064455 0.438237 -0.073852 -0.007249 9 C -0.057220 0.222878 -0.108976 -0.044063 0.032721 0.000317 10 H -0.002588 -0.055426 0.009071 -0.007040 0.001870 -0.000002 11 H 0.004527 -0.044585 -0.006259 0.018741 -0.002154 -0.000021 12 H 0.000530 -0.022533 -0.004485 0.000239 -0.004964 -0.000005 7 8 9 10 11 12 1 O 0.000099 0.004523 -0.057220 -0.002588 0.004527 0.000530 2 C 0.002024 0.012535 0.222878 -0.055426 -0.044585 -0.022533 3 O -0.003682 -0.064455 -0.108976 0.009071 -0.006259 -0.004485 4 C -0.024815 0.438237 -0.044063 -0.007040 0.018741 0.000239 5 C 0.398170 -0.073852 0.032721 0.001870 -0.002154 -0.004964 6 H -0.035129 -0.007249 0.000317 -0.000002 -0.000021 -0.000005 7 H 0.555551 0.006704 0.000091 -0.000001 0.000028 0.000016 8 H 0.006704 0.578410 0.002124 0.000024 -0.000362 -0.000007 9 C 0.000091 0.002124 5.041930 0.438167 0.396336 0.398943 10 H -0.000001 0.000024 0.438167 0.519076 -0.026150 -0.024959 11 H 0.000028 -0.000362 0.396336 -0.026150 0.538070 -0.022837 12 H 0.000016 -0.000007 0.398943 -0.024959 -0.022837 0.522489 Mulliken charges: 1 1 O -0.389738 2 C 0.439669 3 O -0.337783 4 C 0.093021 5 C -0.233745 6 H 0.097310 7 H 0.100944 8 H 0.103368 9 C -0.323246 10 H 0.147959 11 H 0.144667 12 H 0.157574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.389738 2 C 0.439669 3 O -0.337783 4 C 0.196389 5 C -0.035491 9 C 0.126954 APT charges: 1 1 O -0.729838 2 C 1.317721 3 O -1.054611 4 C 0.596157 5 C -0.280116 6 H 0.056295 7 H 0.066488 8 H 0.038132 9 C -0.110086 10 H 0.023631 11 H 0.037356 12 H 0.038870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.729838 2 C 1.317721 3 O -1.054611 4 C 0.634289 5 C -0.157333 9 C -0.010228 Electronic spatial extent (au): = 647.5121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5814 Y= 2.7747 Z= 0.8086 Tot= 2.9480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5223 YY= -39.0757 ZZ= -34.2986 XY= -4.3443 XZ= 1.2290 YZ= -0.6297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7766 YY= -2.7768 ZZ= 2.0002 XY= -4.3443 XZ= 1.2290 YZ= -0.6297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3117 YYY= 1.0263 ZZZ= -0.8440 XYY= -3.5213 XXY= 8.5343 XXZ= -1.2567 XZZ= -0.6476 YZZ= -0.6503 YYZ= -1.2316 XYZ= -1.6193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.4571 YYYY= -177.6574 ZZZZ= -69.3871 XXXY= -4.0971 XXXZ= 1.4098 YYYX= -2.9765 YYYZ= -0.7353 ZZZX= 0.3260 ZZZY= -2.7031 XXYY= -146.8999 XXZZ= -106.8091 YYZZ= -39.2471 XXYZ= -0.7030 YYXZ= 0.1323 ZZXY= 0.9597 N-N= 2.255970227078D+02 E-N=-1.168284647859D+03 KE= 3.053937420648D+02 Exact polarizability: 76.986 3.992 51.433 -2.928 -1.454 44.118 Approx polarizability: 100.305 12.199 73.081 -5.960 -3.271 64.620 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 --- -131.3533 -4.4588 -2.5341 -0.0010 -0.0006 -0.0003 Low frequencies --- 2.4764 61.2874 133.1973 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.7136718 10.9797659 3.5005473 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 -- -131.3531 61.2860 133.1971 Red. masses -- 3.4383 2.4914 1.0287 Frc consts -- 0.0350 0.0055 0.0108 IR Inten -- 5.7980 3.0590 0.0691 Atom AN X Y Z X Y Z X Y Z 1 8 0.15 -0.01 0.15 -0.07 0.04 0.03 -0.00 -0.00 0.02 2 6 -0.00 0.05 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 3 8 -0.01 0.22 -0.07 -0.00 -0.12 -0.02 -0.00 -0.01 0.01 4 6 0.01 -0.21 -0.04 0.01 -0.16 -0.02 0.01 0.00 -0.00 5 6 0.00 -0.07 0.06 -0.08 0.23 0.03 -0.00 0.01 -0.03 6 1 0.02 -0.37 0.05 -0.05 0.14 0.00 0.01 0.02 -0.04 7 1 -0.02 0.34 0.14 -0.16 0.63 0.09 -0.02 0.00 -0.03 8 1 0.01 -0.62 -0.13 0.09 -0.56 -0.09 0.02 0.01 0.00 9 6 -0.14 0.01 -0.11 0.13 0.03 -0.02 0.00 0.00 -0.01 10 1 -0.16 -0.06 -0.16 0.14 0.13 0.02 -0.19 -0.00 -0.50 11 1 -0.21 0.07 -0.08 0.20 -0.01 -0.06 -0.29 -0.20 0.47 12 1 -0.12 -0.02 -0.12 0.13 0.00 -0.03 0.56 0.22 0.12 4 5 6 A A A Frequencies -- 203.8267 387.3563 450.5151 Red. masses -- 3.6514 3.0274 3.0940 Frc consts -- 0.0894 0.2676 0.3700 IR Inten -- 1.0901 0.1123 1.5350 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.02 -0.14 0.10 -0.13 -0.04 0.16 0.10 -0.01 2 6 -0.03 0.02 0.07 -0.02 -0.05 0.02 0.13 0.10 -0.11 3 8 0.03 0.03 0.26 -0.05 0.15 0.07 0.07 -0.13 -0.01 4 6 0.17 -0.08 0.10 -0.11 0.02 0.11 -0.08 -0.06 0.15 5 6 0.07 0.01 -0.16 -0.16 -0.03 -0.07 -0.17 -0.02 -0.06 6 1 0.29 -0.09 -0.39 0.02 -0.05 -0.28 0.05 0.14 -0.30 7 1 -0.23 0.20 -0.20 -0.44 -0.04 -0.14 -0.53 -0.14 -0.17 8 1 0.38 -0.27 0.11 -0.09 -0.01 0.11 -0.14 -0.00 0.14 9 6 -0.13 0.00 -0.08 0.20 0.03 -0.05 -0.08 0.03 0.04 10 1 -0.14 -0.04 -0.13 0.21 0.39 -0.03 -0.07 -0.33 0.09 11 1 -0.20 0.16 -0.14 0.40 -0.11 -0.14 -0.23 0.09 0.13 12 1 -0.15 -0.13 -0.15 0.35 -0.08 -0.10 -0.28 0.22 0.13 7 8 9 A A A Frequencies -- 586.2839 630.1972 695.4307 Red. masses -- 3.5568 3.0399 1.4501 Frc consts -- 0.7203 0.7113 0.4132 IR Inten -- 12.2761 10.3618 11.6099 Atom AN X Y Z X Y Z X Y Z 1 8 0.17 -0.07 -0.13 -0.11 0.12 -0.03 -0.01 -0.01 -0.00 2 6 0.05 0.07 0.26 0.17 -0.03 0.20 -0.02 -0.00 0.00 3 8 -0.09 -0.13 0.02 0.06 0.10 -0.10 0.01 0.06 -0.00 4 6 -0.06 -0.03 -0.12 -0.05 -0.00 0.02 0.04 -0.17 -0.01 5 6 -0.03 0.00 0.01 -0.07 -0.01 0.00 0.00 0.03 0.00 6 1 -0.22 0.01 0.21 -0.00 0.06 -0.08 -0.11 0.83 0.10 7 1 0.23 -0.01 0.08 -0.21 -0.07 -0.04 0.03 -0.40 -0.08 8 1 -0.00 0.02 -0.09 -0.15 0.02 -0.01 -0.05 0.26 0.06 9 6 -0.04 0.17 0.03 0.07 -0.18 0.02 -0.01 0.02 0.00 10 1 -0.15 0.25 -0.25 -0.05 -0.34 -0.28 -0.01 0.07 0.02 11 1 -0.25 0.54 -0.08 -0.24 0.28 -0.08 0.03 -0.01 -0.00 12 1 0.12 -0.27 -0.20 0.14 -0.59 -0.20 0.00 0.03 0.01 10 11 12 A A A Frequencies -- 792.9603 877.3511 967.5765 Red. masses -- 3.0605 1.3897 1.1243 Frc consts -- 1.1338 0.6303 0.6202 IR Inten -- 21.0174 52.4459 30.8471 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.11 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 2 6 0.09 0.07 -0.07 0.00 -0.00 -0.00 -0.01 0.01 -0.00 3 8 -0.14 0.03 0.20 -0.00 -0.01 -0.01 -0.01 0.00 0.00 4 6 -0.05 -0.03 -0.12 -0.01 0.07 0.01 0.02 -0.10 -0.02 5 6 -0.06 -0.01 -0.06 0.03 -0.17 -0.02 0.01 0.01 0.01 6 1 -0.45 0.05 0.36 -0.10 0.61 0.09 0.09 -0.28 -0.07 7 1 0.46 0.04 0.09 -0.15 0.73 0.11 -0.10 0.44 0.07 8 1 0.14 0.04 -0.05 0.00 -0.05 -0.01 -0.18 0.80 0.13 9 6 0.08 -0.17 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.13 -0.42 0.05 -0.00 0.01 -0.00 0.00 0.01 -0.00 11 1 0.06 -0.24 0.04 -0.01 0.02 0.00 0.01 -0.01 -0.01 12 1 -0.06 0.05 0.06 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 13 14 15 A A A Frequencies -- 982.6455 1023.4364 1071.1061 Red. masses -- 2.4171 2.0930 1.8919 Frc consts -- 1.3751 1.2916 1.2788 IR Inten -- 14.1694 149.1221 16.1980 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 -0.09 0.03 0.01 0.04 -0.00 -0.01 0.00 -0.04 2 6 0.10 -0.15 -0.01 -0.05 0.03 0.03 0.04 0.00 0.21 3 8 0.12 0.06 0.04 0.20 -0.01 0.01 0.03 -0.00 -0.01 4 6 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 -0.06 5 6 -0.10 -0.01 -0.07 -0.10 -0.01 -0.08 -0.00 -0.01 0.04 6 1 -0.39 -0.17 0.23 -0.41 -0.13 0.24 0.11 0.03 -0.08 7 1 0.26 0.11 0.05 0.26 0.09 0.04 -0.19 -0.02 -0.01 8 1 0.07 0.11 0.03 0.12 0.04 0.05 -0.10 -0.00 -0.08 9 6 0.05 0.17 -0.03 -0.12 -0.06 0.03 -0.04 -0.00 -0.16 10 1 0.05 -0.30 -0.00 -0.10 0.53 0.07 0.15 -0.07 0.34 11 1 -0.28 0.34 0.16 0.27 -0.30 -0.15 0.15 -0.54 0.14 12 1 -0.32 0.36 0.06 0.27 -0.16 -0.02 -0.12 0.58 0.16 16 17 18 A A A Frequencies -- 1168.1880 1185.8515 1348.4974 Red. masses -- 3.5814 2.8769 1.1885 Frc consts -- 2.8796 2.3836 1.2734 IR Inten -- 510.4845 114.8733 8.4806 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.02 -0.02 -0.04 0.03 0.02 0.00 0.00 0.00 2 6 0.21 -0.08 0.03 0.25 -0.15 -0.11 0.01 -0.01 -0.01 3 8 -0.20 0.00 -0.14 -0.03 0.02 0.11 -0.02 0.00 -0.02 4 6 0.10 -0.01 0.26 -0.03 0.02 -0.15 0.05 0.02 -0.06 5 6 0.00 0.02 -0.10 0.02 -0.01 0.08 -0.05 -0.02 0.07 6 1 -0.23 -0.11 0.17 0.20 0.06 -0.13 -0.15 -0.06 0.17 7 1 0.49 0.09 0.04 -0.32 -0.07 -0.02 -0.48 -0.08 -0.04 8 1 0.24 0.04 0.31 -0.30 -0.04 -0.25 0.80 0.14 0.16 9 6 -0.09 0.01 -0.03 -0.13 0.03 0.06 -0.00 -0.00 0.00 10 1 -0.01 0.39 0.16 -0.14 0.64 0.02 -0.00 0.03 -0.01 11 1 0.11 -0.16 -0.07 0.12 0.05 -0.19 -0.01 0.01 -0.00 12 1 0.13 0.20 0.07 0.21 0.02 0.04 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1397.6441 1429.6548 1466.0142 Red. masses -- 1.2770 1.1788 1.0504 Frc consts -- 1.4697 1.4195 1.3301 IR Inten -- 41.3706 8.6060 12.3599 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 2 6 -0.03 0.02 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.00 3 8 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.01 -0.00 0.00 -0.10 -0.02 -0.02 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.04 0.00 -0.00 -0.00 6 1 0.02 0.01 -0.02 0.45 0.16 -0.48 -0.01 -0.00 0.01 7 1 0.03 0.00 0.01 0.50 0.07 0.18 -0.01 -0.00 -0.00 8 1 0.01 -0.01 0.00 0.46 0.07 0.16 0.01 -0.00 0.00 9 6 0.05 -0.14 -0.01 -0.01 0.01 0.00 -0.05 0.01 0.01 10 1 0.02 0.45 -0.09 -0.00 -0.00 0.01 -0.00 -0.47 0.10 11 1 -0.28 0.49 -0.20 0.01 -0.01 -0.00 0.23 0.26 -0.47 12 1 -0.14 0.53 0.31 0.02 -0.01 -0.01 0.57 0.26 0.14 22 23 24 A A A Frequencies -- 1475.3802 1691.7728 1843.2375 Red. masses -- 1.0490 4.4083 11.4285 Frc consts -- 1.3453 7.4338 22.8771 IR Inten -- 8.6954 211.2806 288.5191 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.26 -0.43 0.08 2 6 -0.01 0.00 -0.03 0.00 0.07 -0.01 0.35 0.67 -0.09 3 8 0.00 0.00 0.01 -0.02 -0.01 0.00 0.03 -0.01 0.00 4 6 -0.00 -0.00 -0.00 0.39 0.08 -0.06 -0.11 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.35 -0.08 0.09 0.07 0.01 -0.01 6 1 -0.00 0.00 0.00 0.09 0.08 -0.43 0.02 0.01 0.06 7 1 -0.01 -0.00 -0.00 0.35 -0.00 0.34 -0.05 -0.00 -0.06 8 1 0.00 -0.00 -0.00 -0.36 -0.01 -0.36 0.15 0.03 0.08 9 6 -0.01 -0.01 -0.05 0.01 -0.01 -0.00 -0.01 -0.07 -0.00 10 1 0.27 0.10 0.66 0.01 -0.00 -0.00 0.02 0.22 -0.01 11 1 -0.45 0.18 0.25 -0.00 -0.00 0.00 0.02 -0.16 0.09 12 1 0.38 -0.17 -0.11 -0.00 -0.02 -0.00 -0.06 -0.13 -0.06 25 26 27 A A A Frequencies -- 3042.4486 3097.4986 3150.7101 Red. masses -- 1.0365 1.0987 1.0863 Frc consts -- 5.6527 6.2110 6.3536 IR Inten -- 0.5723 2.1610 9.1572 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.05 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.21 -0.00 -0.21 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.05 0.25 8 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.18 -0.14 0.64 9 6 0.00 0.05 -0.00 -0.03 -0.00 -0.08 -0.05 -0.01 0.02 10 1 0.38 0.01 -0.15 -0.01 -0.00 -0.02 0.52 -0.00 -0.21 11 1 -0.40 -0.33 -0.40 0.43 0.37 0.41 0.11 0.09 0.11 12 1 -0.01 -0.28 0.57 -0.02 -0.33 0.63 -0.01 0.07 -0.15 28 29 30 A A A Frequencies -- 3150.9065 3164.4418 3253.3149 Red. masses -- 1.0925 1.0764 1.1176 Frc consts -- 6.3909 6.3508 6.9691 IR Inten -- 5.3127 0.7148 2.4432 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.04 -0.02 -0.01 0.04 0.00 0.00 -0.01 5 6 -0.02 -0.00 0.00 0.06 0.01 -0.03 -0.03 0.01 -0.09 6 1 0.17 0.00 0.16 -0.38 -0.01 -0.37 0.56 0.02 0.52 7 1 0.05 0.04 -0.20 -0.16 -0.13 0.67 -0.16 -0.12 0.60 8 1 0.14 0.11 -0.51 0.13 0.10 -0.45 -0.02 -0.02 0.08 9 6 -0.07 -0.02 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.66 -0.00 -0.26 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.13 0.11 0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.01 0.10 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 219.940991 803.820771 938.275200 X 0.999379 -0.035118 0.002779 Y 0.035140 0.999346 -0.008488 Z -0.002479 0.008581 0.999960 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39381 0.10775 0.09231 Rotational constants (GHZ): 8.20557 2.24520 1.92347 1 imaginary frequencies ignored. Zero-point vibrational energy 243611.9 (Joules/Mol) 58.22464 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.18 191.64 293.26 557.32 648.19 (Kelvin) 843.53 906.71 1000.57 1140.89 1262.31 1392.13 1413.81 1472.50 1541.08 1680.76 1706.18 1940.19 2010.90 2056.95 2109.27 2122.74 2434.08 2652.01 4377.40 4456.61 4533.17 4533.45 4552.93 4680.79 Zero-point correction= 0.092787 (Hartree/Particle) Thermal correction to Energy= 0.099027 Thermal correction to Enthalpy= 0.099971 Thermal correction to Gibbs Free Energy= 0.062344 Sum of electronic and zero-point Energies= -306.463881 Sum of electronic and thermal Energies= -306.457642 Sum of electronic and thermal Enthalpies= -306.456697 Sum of electronic and thermal Free Energies= -306.494324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.140 21.071 79.192 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.609 Vibrational 60.363 15.110 13.313 Vibration 1 0.597 1.973 4.415 Vibration 2 0.613 1.920 2.899 Vibration 3 0.639 1.834 2.098 Vibration 4 0.756 1.497 1.010 Vibration 5 0.809 1.360 0.794 Vibration 6 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.210682D-28 -28.676372 -66.029786 Total V=0 0.100598D+15 14.002590 32.242154 Vib (Bot) 0.460686D-41 -41.336595 -95.181028 Vib (Bot) 1 0.336898D+01 0.527498 1.214609 Vib (Bot) 2 0.152931D+01 0.184496 0.424818 Vib (Bot) 3 0.976815D+00 -0.010188 -0.023458 Vib (Bot) 4 0.464352D+00 -0.333152 -0.767112 Vib (Bot) 5 0.380487D+00 -0.419660 -0.966302 Vib (Bot) 6 0.258274D+00 -0.587920 -1.353735 Vib (V=0) 0.219971D+02 1.342366 3.090912 Vib (V=0) 1 0.390588D+01 0.591719 1.362483 Vib (V=0) 2 0.210897D+01 0.324071 0.746201 Vib (V=0) 3 0.159735D+01 0.203399 0.468343 Vib (V=0) 4 0.118237D+01 0.072752 0.167517 Vib (V=0) 5 0.112831D+01 0.052428 0.120719 Vib (V=0) 6 0.106277D+01 0.026438 0.060875 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313675D+08 7.496480 17.261283 Rotational 0.145795D+06 5.163743 11.889959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022845 0.000006245 0.000018428 2 6 -0.000006970 -0.000008780 -0.000007868 3 8 0.000005249 0.000002636 -0.000009450 4 6 0.000001820 -0.000003188 -0.000005091 5 6 -0.000002201 0.000002354 -0.000003713 6 1 -0.000001257 0.000001568 -0.000000812 7 1 0.000001312 0.000001145 -0.000000265 8 1 0.000000486 -0.000000361 0.000002854 9 6 -0.000011486 -0.000026018 0.000006033 10 1 -0.000007705 0.000005223 0.000003126 11 1 0.000000213 0.000011283 -0.000001780 12 1 -0.000002306 0.000007894 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026018 RMS 0.000008222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036405 RMS 0.000009230 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01275 0.00126 0.00287 0.02556 0.03236 Eigenvalues --- 0.04433 0.04617 0.05401 0.05532 0.09766 Eigenvalues --- 0.10315 0.12339 0.12468 0.13178 0.13515 Eigenvalues --- 0.14660 0.18593 0.20694 0.24448 0.32265 Eigenvalues --- 0.33085 0.33481 0.34253 0.35047 0.35310 Eigenvalues --- 0.36198 0.36555 0.40062 0.63215 0.91287 Eigenvectors required to have negative eigenvalues: D1 D2 D5 A3 D4 1 -0.72112 -0.68552 0.04163 0.03754 0.03313 D3 D9 A1 A4 A12 1 0.03258 -0.03066 -0.02732 0.02484 0.02433 Angle between quadratic step and forces= 78.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135088 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25223 -0.00002 0.00000 -0.00002 -0.00002 2.25221 R2 2.63984 -0.00000 0.00000 -0.00001 -0.00001 2.63983 R3 2.83646 0.00002 0.00000 0.00006 0.00006 2.83652 R4 2.59970 -0.00000 0.00000 -0.00003 -0.00003 2.59968 R5 2.50177 -0.00001 0.00000 -0.00000 -0.00000 2.50177 R6 2.05139 -0.00000 0.00000 -0.00001 -0.00001 2.05138 R7 2.04165 -0.00000 0.00000 -0.00001 -0.00001 2.04164 R8 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R9 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 R10 2.06448 -0.00001 0.00000 -0.00006 -0.00006 2.06441 R11 2.06473 0.00001 0.00000 0.00005 0.00005 2.06478 A1 2.10493 -0.00004 0.00000 -0.00012 -0.00012 2.10481 A2 2.20397 0.00001 0.00000 0.00004 0.00004 2.20401 A3 1.97262 0.00002 0.00000 0.00007 0.00007 1.97269 A4 2.05202 -0.00000 0.00000 0.00003 0.00003 2.05204 A5 2.12871 -0.00001 0.00000 -0.00002 -0.00002 2.12869 A6 2.00641 0.00000 0.00000 0.00006 0.00006 2.00648 A7 2.14699 0.00000 0.00000 -0.00004 -0.00004 2.14695 A8 2.08534 -0.00000 0.00000 -0.00002 -0.00002 2.08532 A9 2.12360 0.00000 0.00000 0.00001 0.00001 2.12361 A10 2.07399 0.00000 0.00000 0.00001 0.00001 2.07400 A11 1.92495 0.00001 0.00000 0.00007 0.00007 1.92502 A12 1.92172 0.00000 0.00000 0.00022 0.00022 1.92194 A13 1.90193 -0.00001 0.00000 -0.00024 -0.00024 1.90169 A14 1.92691 -0.00000 0.00000 0.00016 0.00016 1.92707 A15 1.92178 -0.00001 0.00000 -0.00022 -0.00022 1.92156 A16 1.86555 -0.00000 0.00000 -0.00000 -0.00000 1.86554 D1 -1.72208 0.00000 0.00000 0.00004 0.00004 -1.72204 D2 1.47773 0.00000 0.00000 0.00030 0.00030 1.47802 D3 0.08369 -0.00000 0.00000 0.00183 0.00183 0.08551 D4 2.21447 0.00001 0.00000 0.00222 0.00222 2.21670 D5 -2.02781 0.00001 0.00000 0.00221 0.00221 -2.02561 D6 -3.12006 -0.00001 0.00000 0.00154 0.00154 -3.11852 D7 -0.98928 0.00000 0.00000 0.00194 0.00194 -0.98734 D8 1.05162 0.00000 0.00000 0.00192 0.00192 1.05354 D9 -2.82087 -0.00001 0.00000 -0.00174 -0.00174 -2.82261 D10 0.36904 -0.00001 0.00000 -0.00188 -0.00188 0.36716 D11 -3.08582 -0.00000 0.00000 -0.00021 -0.00021 -3.08602 D12 0.03095 -0.00000 0.00000 -0.00017 -0.00017 0.03078 D13 0.00353 -0.00000 0.00000 -0.00005 -0.00005 0.00348 D14 3.12030 -0.00000 0.00000 -0.00002 -0.00002 3.12028 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003183 0.001800 NO RMS Displacement 0.001351 0.001200 NO Predicted change in Energy=-3.173468D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3969 -DE/DX = 0.0 ! ! R3 R(2,9) 1.501 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0924 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5969 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.2803 -DE/DX = 0.0 ! ! A3 A(3,2,9) 113.0265 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.5734 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9651 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.9627 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.0113 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4798 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6739 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8314 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.2956 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.1192 -DE/DX = 0.0 ! ! A13 A(2,9,12) 108.9587 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4129 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.0971 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8878 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -98.6657 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) 84.6846 -DE/DX = 0.0 ! ! D3 D(1,2,9,10) 4.8996 -DE/DX = 0.0 ! ! D4 D(1,2,9,11) 127.0073 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -116.0587 -DE/DX = 0.0 ! ! D6 D(3,2,9,10) -178.678 -DE/DX = 0.0 ! ! D7 D(3,2,9,11) -56.5703 -DE/DX = 0.0 ! ! D8 D(3,2,9,12) 60.3637 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -161.7237 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 21.0367 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.816 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.7634 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.1994 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.7789 -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 0.115984D+01 0.294801D+01 0.983352D+01 x -0.518224D+00 -0.131719D+01 -0.439368D+01 y -0.353062D+00 -0.897393D+00 -0.299338D+01 z 0.975713D+00 0.248002D+01 0.827244D+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 0.575121D+02 0.852242D+01 0.948247D+01 aniso 0.311975D+02 0.462299D+01 0.514377D+01 xx 0.637089D+02 0.944068D+01 0.105042D+02 yx -0.720693D+01 -0.106796D+01 -0.118826D+01 yy 0.462893D+02 0.685937D+01 0.763208D+01 zx 0.124950D+02 0.185157D+01 0.206015D+01 zy -0.464279D+01 -0.687990D+00 -0.765493D+00 zz 0.625382D+02 0.926720D+01 0.103112D+02 ---------------------------------------------------------------------- Dipole orientation: 8 -0.01131899 0.05859704 -0.03164345 6 1.00751818 0.70241985 1.87098564 8 3.63608400 0.92014111 1.98061613 6 4.96522257 -1.05889939 3.01755400 6 7.31850757 -0.79537990 3.82468640 1 8.32497985 -2.42307852 4.53597226 1 8.28293777 1.00611646 3.75235090 1 3.97121208 -2.85326745 3.03724751 6 -0.27244789 1.49445197 4.27512299 1 -2.30620297 1.25327464 4.11240733 1 0.45784366 0.39588113 5.86316651 1 0.17959406 3.47275667 4.65603265 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115984D+01 0.294801D+01 0.983352D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.115984D+01 0.294801D+01 0.983352D+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 0.575121D+02 0.852242D+01 0.948247D+01 aniso 0.311975D+02 0.462299D+01 0.514377D+01 xx 0.745910D+02 0.110532D+02 0.122984D+02 yx -0.396557D+01 -0.587637D+00 -0.653835D+00 yy 0.456549D+02 0.676536D+01 0.752748D+01 zx 0.868362D+01 0.128678D+01 0.143174D+01 zy 0.187706D+01 0.278152D+00 0.309486D+00 zz 0.522905D+02 0.774865D+01 0.862154D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H6O2 syn vinyl acetate O-C-O-C scan\\0,1\O,-0.000149072 ,0.0349874212,-0.0073238918\C,0.0055152831,0.0122275339,1.1842734443\O ,1.2112448034,0.0012329957,1.8896474525\C,1.6705206322,-1.2123157524,2 .3467296401\C,2.579664636,-1.3018908214,3.3049005719\H,2.9499693901,-2 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-0.00000021,-0.00001128,0.00000178,0.00000231,-0.00000789,0.00000146\\ \@ The archive entry for this job was punched. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 12 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 11:32:02 2025.