Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391127/Gau-509216.inp" -scrdir="/scratch/webmo-1704971/391127/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 509217. 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 3-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C3H8O2 water acetone dimer -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 O 7 B10 2 A9 1 D8 0 H 11 B11 7 A10 2 D9 0 H 11 B12 12 A11 7 D10 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.275 B7 1.09 B8 1.09 B9 1.09 B10 1.94651 B11 1.05 B12 1.05 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 105.12857 A10 176.2867 A11 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 180. D6 -60. D7 60. D8 -179.36253 D9 -9.69249 D10 80.45421 7 tetrahedral angles replaced. Add virtual bond connecting atoms O11 and H4 Dist= 3.53D+00. Add virtual bond connecting atoms O11 and O7 Dist= 3.68D+00. Add virtual bond connecting atoms H13 and O7 Dist= 3.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(4,11) 1.8664 estimate D2E/DX2 ! ! R11 R(7,11) 1.9465 estimate D2E/DX2 ! ! R12 R(7,13) 1.8682 estimate D2E/DX2 ! ! R13 R(11,12) 1.05 estimate D2E/DX2 ! ! R14 R(11,13) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,11) 121.7976 estimate D2E/DX2 ! ! A17 A(2,7,11) 105.1286 estimate D2E/DX2 ! ! A18 A(2,7,13) 103.5724 estimate D2E/DX2 ! ! A19 A(4,11,7) 83.5934 estimate D2E/DX2 ! ! A20 A(4,11,12) 92.7383 estimate D2E/DX2 ! ! A21 A(4,11,13) 88.4823 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 L(7,11,12,4,-1) 176.3316 estimate D2E/DX2 ! ! A24 L(7,11,12,4,-2) 180.5779 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,7,11) -179.3625 estimate D2E/DX2 ! ! D14 D(1,2,7,13) 147.7513 estimate D2E/DX2 ! ! D15 D(3,2,7,11) 0.6375 estimate D2E/DX2 ! ! D16 D(3,2,7,13) -32.2487 estimate D2E/DX2 ! ! D17 D(2,3,4,11) -0.7551 estimate D2E/DX2 ! ! D18 D(5,3,4,11) -120.7551 estimate D2E/DX2 ! ! D19 D(6,3,4,11) 119.2449 estimate D2E/DX2 ! ! D20 D(3,4,11,7) 0.9451 estimate D2E/DX2 ! ! D21 D(3,4,11,12) -179.6328 estimate D2E/DX2 ! ! D22 D(3,4,11,13) 70.9427 estimate D2E/DX2 ! ! D23 D(2,7,11,4) -0.7431 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 71 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 8 0 -1.104182 0.000000 2.177500 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 1 0 0.513831 -0.889981 -0.363333 11 8 0 -0.604667 0.020906 4.058709 12 1 0 -0.270932 0.020906 5.054259 13 1 0 -0.715912 -0.969044 3.726859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 O 2.441460 1.275000 2.441460 2.541985 3.140998 8 H 1.090000 2.163046 3.566881 4.324332 3.898998 9 H 1.090000 2.163046 2.934438 3.898998 3.303401 10 H 1.090000 2.163046 2.934438 3.898998 2.782839 11 O 4.103557 2.590358 2.610672 1.866431 3.343303 12 H 5.061559 3.524749 3.179020 2.184792 3.822439 13 H 3.916765 2.496783 2.673455 2.117134 3.114444 6 7 8 9 10 6 H 0.000000 7 O 3.140998 0.000000 8 H 3.898998 2.541985 0.000000 9 H 2.782839 3.140998 1.779963 0.000000 10 H 3.303401 3.140998 1.779963 1.779963 0.000000 11 O 3.332155 1.946509 4.442276 4.643359 4.651366 12 H 3.812692 2.995077 5.470227 5.542694 5.549403 13 H 3.626221 1.868238 4.214962 4.658102 4.271790 11 12 13 11 O 0.000000 12 H 1.050000 0.000000 13 H 1.050000 1.714643 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079486 -0.288555 0.007530 2 6 0 0.558639 -0.047158 -0.011191 3 6 0 0.007026 1.390623 -0.000796 4 1 0 -1.082478 1.361909 -0.016774 5 1 0 0.343814 1.902480 0.900690 6 1 0 0.369316 1.925131 -0.878946 7 8 0 -0.243812 -1.037671 -0.035297 8 1 0 2.277402 -1.360382 -0.003275 9 1 0 2.531502 0.173254 -0.870259 10 1 0 2.505999 0.150603 0.909377 11 8 0 -2.023117 -0.249224 -0.071669 12 1 0 -2.954034 0.236412 -0.078828 13 1 0 -1.726995 -0.423700 0.920485 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7526113 3.2100466 2.4425326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.1652547167 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 187.1515287478 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.49D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.612427867 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11347 -19.10496 -10.27222 -10.18036 -10.16751 Alpha occ. eigenvalues -- -1.02633 -0.95901 -0.76623 -0.71233 -0.54413 Alpha occ. eigenvalues -- -0.50863 -0.46104 -0.45678 -0.44299 -0.41286 Alpha occ. eigenvalues -- -0.39639 -0.38728 -0.36176 -0.33399 -0.28161 Alpha occ. eigenvalues -- -0.22745 Alpha virt. eigenvalues -- -0.03780 -0.00856 0.01690 0.03235 0.04127 Alpha virt. eigenvalues -- 0.04898 0.05878 0.07081 0.08069 0.08297 Alpha virt. eigenvalues -- 0.10606 0.11003 0.12228 0.13483 0.15175 Alpha virt. eigenvalues -- 0.15317 0.17692 0.19534 0.20112 0.20629 Alpha virt. eigenvalues -- 0.20765 0.21290 0.24609 0.26298 0.27277 Alpha virt. eigenvalues -- 0.28781 0.29869 0.31189 0.35133 0.37472 Alpha virt. eigenvalues -- 0.38243 0.39757 0.40548 0.42032 0.42818 Alpha virt. eigenvalues -- 0.45034 0.47518 0.48022 0.52268 0.52745 Alpha virt. eigenvalues -- 0.54719 0.56905 0.58885 0.59469 0.61015 Alpha virt. eigenvalues -- 0.62893 0.63582 0.66126 0.67705 0.68388 Alpha virt. eigenvalues -- 0.72632 0.77102 0.81177 0.89593 0.95053 Alpha virt. eigenvalues -- 0.96556 0.98261 0.99585 1.01525 1.02567 Alpha virt. eigenvalues -- 1.04879 1.06934 1.09145 1.11498 1.14169 Alpha virt. eigenvalues -- 1.16219 1.17744 1.21697 1.25141 1.26124 Alpha virt. eigenvalues -- 1.28099 1.32164 1.34310 1.42919 1.43957 Alpha virt. eigenvalues -- 1.44968 1.46636 1.47849 1.52936 1.56734 Alpha virt. eigenvalues -- 1.63124 1.66939 1.67220 1.72648 1.78209 Alpha virt. eigenvalues -- 1.80386 1.87056 1.89722 1.90279 1.92832 Alpha virt. eigenvalues -- 1.97411 2.02151 2.03228 2.12653 2.18600 Alpha virt. eigenvalues -- 2.19408 2.19579 2.23298 2.29236 2.30319 Alpha virt. eigenvalues -- 2.34397 2.35842 2.37294 2.40925 2.42708 Alpha virt. eigenvalues -- 2.50247 2.51808 2.58714 2.60604 2.65411 Alpha virt. eigenvalues -- 2.66439 2.74930 2.77925 2.80955 2.86521 Alpha virt. eigenvalues -- 2.88965 2.93248 2.96607 3.02994 3.08519 Alpha virt. eigenvalues -- 3.13949 3.22290 3.23870 3.31720 3.33561 Alpha virt. eigenvalues -- 3.39123 3.41530 3.46314 3.52509 3.54029 Alpha virt. eigenvalues -- 3.56838 3.59882 3.64009 3.79512 3.84560 Alpha virt. eigenvalues -- 4.16297 4.18304 4.23616 4.25627 4.28592 Alpha virt. eigenvalues -- 4.45681 5.08177 5.10756 5.27526 5.40002 Alpha virt. eigenvalues -- 5.64427 5.85985 6.80856 6.83417 6.85827 Alpha virt. eigenvalues -- 6.91251 6.95962 7.03039 7.11493 7.18916 Alpha virt. eigenvalues -- 7.26827 7.65641 23.81114 23.97619 24.05332 Alpha virt. eigenvalues -- 49.89006 50.02201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.008840 -0.207691 -0.418322 -0.011477 0.011521 -0.009302 2 C -0.207691 5.100175 0.371797 -0.053305 -0.018739 -0.025355 3 C -0.418322 0.371797 5.371563 0.463428 0.374703 0.396120 4 H -0.011477 -0.053305 0.463428 0.518421 -0.031960 -0.021379 5 H 0.011521 -0.018739 0.374703 -0.031960 0.567846 -0.028237 6 H -0.009302 -0.025355 0.396120 -0.021379 -0.028237 0.555120 7 O -0.019293 0.454612 -0.153413 0.002563 -0.000663 0.001999 8 H 0.437126 -0.056032 0.002097 -0.000162 -0.000048 -0.000040 9 H 0.363111 -0.016819 0.011976 0.000189 -0.000312 0.001023 10 H 0.360527 0.005261 -0.001746 -0.000079 0.001191 -0.000270 11 O -0.130833 0.021095 0.014119 -0.010701 0.002797 0.004363 12 H 0.021328 0.010672 -0.024162 -0.000045 -0.000221 0.000262 13 H 0.013126 0.005923 -0.006288 -0.006781 -0.001982 0.000662 7 8 9 10 11 12 1 C -0.019293 0.437126 0.363111 0.360527 -0.130833 0.021328 2 C 0.454612 -0.056032 -0.016819 0.005261 0.021095 0.010672 3 C -0.153413 0.002097 0.011976 -0.001746 0.014119 -0.024162 4 H 0.002563 -0.000162 0.000189 -0.000079 -0.010701 -0.000045 5 H -0.000663 -0.000048 -0.000312 0.001191 0.002797 -0.000221 6 H 0.001999 -0.000040 0.001023 -0.000270 0.004363 0.000262 7 O 8.456900 0.002580 0.003299 -0.000346 -0.371008 0.058018 8 H 0.002580 0.516075 -0.024515 -0.025303 0.000194 -0.000006 9 H 0.003299 -0.024515 0.559265 -0.028730 0.000338 -0.000041 10 H -0.000346 -0.025303 -0.028730 0.559664 0.000609 -0.000040 11 O -0.371008 0.000194 0.000338 0.000609 8.473357 0.147175 12 H 0.058018 -0.000006 -0.000041 -0.000040 0.147175 0.605881 13 H 0.009674 -0.000022 0.000020 0.000019 0.315599 -0.031214 13 1 C 0.013126 2 C 0.005923 3 C -0.006288 4 H -0.006781 5 H -0.001982 6 H 0.000662 7 O 0.009674 8 H -0.000022 9 H 0.000020 10 H 0.000019 11 O 0.315599 12 H -0.031214 13 H 0.398426 Mulliken charges: 1 1 C -0.418659 2 C 0.408406 3 C -0.401872 4 H 0.151288 5 H 0.124103 6 H 0.125036 7 O -0.444923 8 H 0.148057 9 H 0.131195 10 H 0.129243 11 O -0.467104 12 H 0.212392 13 H 0.302837 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010164 2 C 0.408406 3 C -0.001445 7 O -0.444923 11 O 0.048126 Electronic spatial extent (au): = 528.8856 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2689 Y= 2.5743 Z= 1.2506 Tot= 3.1306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9518 YY= -35.1277 ZZ= -30.2696 XY= -2.5630 XZ= -2.1774 YZ= -1.0389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1645 YY= -4.0113 ZZ= 0.8468 XY= -2.5630 XZ= -2.1774 YZ= -1.0389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4869 YYY= -1.4921 ZZZ= 1.3389 XYY= -0.4919 XXY= 3.2735 XXZ= 2.5275 XZZ= -3.2022 YZZ= -0.6291 YYZ= 0.0252 XYZ= 1.7135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.9509 YYYY= -197.0622 ZZZZ= -46.7546 XXXY= -17.3810 XXXZ= -1.9149 YYYX= -1.0024 YYYZ= -1.1219 ZZZX= -2.4887 ZZZY= -1.2443 XXYY= -109.2696 XXZZ= -78.3675 YYZZ= -37.9727 XXYZ= -3.5078 YYXZ= -0.7849 ZZXY= 3.8482 N-N= 1.871515287478D+02 E-N=-1.006644226563D+03 KE= 2.685078368348D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002198057 0.002041797 0.018942827 2 6 -0.062356060 0.001726114 0.030136017 3 6 -0.006659689 -0.001497080 -0.009976849 4 1 0.004500067 0.001972875 -0.010222963 5 1 0.003805574 0.000082530 -0.004544362 6 1 0.002859035 -0.000273329 -0.003863280 7 8 0.050300650 -0.005404333 -0.129596544 8 1 0.001131440 0.000036121 0.001847107 9 1 0.003231450 -0.000173135 -0.002145830 10 1 0.003186306 0.000107176 -0.001441402 11 8 0.016054414 -0.050977381 0.120051152 12 1 -0.018471689 -0.009976075 -0.043116677 13 1 0.004616560 0.062334720 0.033930805 ------------------------------------------------------------------- Cartesian Forces: Max 0.129596544 RMS 0.035631203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071975553 RMS 0.018296598 Search for a local minimum. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00269 0.01035 0.01675 0.02947 Eigenvalues --- 0.05331 0.06271 0.07177 0.07243 0.07243 Eigenvalues --- 0.07506 0.08068 0.10318 0.11092 0.11472 Eigenvalues --- 0.15871 0.16000 0.16000 0.16000 0.19470 Eigenvalues --- 0.21724 0.25000 0.27717 0.28519 0.33869 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35798 0.39877 0.70748 RFO step: Lambda=-7.26829107D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04035983 RMS(Int)= 0.00409948 Iteration 2 RMS(Cart)= 0.00406365 RMS(Int)= 0.00084513 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00084504 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01720 0.00000 -0.02542 -0.02542 2.88476 R2 2.05980 -0.00168 0.00000 -0.00211 -0.00211 2.05769 R3 2.05980 0.00210 0.00000 0.00264 0.00264 2.06244 R4 2.05980 0.00189 0.00000 0.00238 0.00238 2.06218 R5 2.91018 -0.00897 0.00000 -0.01381 -0.01442 2.89575 R6 2.40940 -0.07023 0.00000 -0.04762 -0.04805 2.36135 R7 2.05980 0.00715 0.00000 0.01339 0.01330 2.07310 R8 2.05980 0.00303 0.00000 0.00380 0.00380 2.06360 R9 2.05980 0.00221 0.00000 0.00278 0.00278 2.06258 R10 3.52704 0.01359 0.00000 0.07024 0.07072 3.59777 R11 3.67837 0.07198 0.00000 0.23650 0.23411 3.91248 R12 3.53046 0.01777 0.00000 0.05479 0.05758 3.58804 R13 1.98421 -0.04675 0.00000 -0.05244 -0.05244 1.93177 R14 1.98421 -0.06159 0.00000 -0.07537 -0.07503 1.90918 A1 1.91063 -0.00177 0.00000 -0.00307 -0.00307 1.90756 A2 1.91063 0.00203 0.00000 0.00423 0.00423 1.91486 A3 1.91063 0.00080 0.00000 0.00125 0.00125 1.91189 A4 1.91063 0.00089 0.00000 0.00313 0.00313 1.91377 A5 1.91063 0.00120 0.00000 0.00350 0.00350 1.91413 A6 1.91063 -0.00314 0.00000 -0.00904 -0.00904 1.90160 A7 2.09440 -0.01431 0.00000 -0.02161 -0.02112 2.07327 A8 2.09440 -0.00062 0.00000 0.00083 0.00131 2.09571 A9 2.09440 0.01492 0.00000 0.02078 0.01981 2.11421 A10 1.91063 0.00076 0.00000 0.01785 0.01700 1.92763 A11 1.91063 -0.00324 0.00000 -0.01183 -0.01221 1.89842 A12 1.91063 0.00118 0.00000 -0.00079 -0.00021 1.91042 A13 1.91063 -0.00119 0.00000 -0.00147 -0.00138 1.90925 A14 1.91063 0.00538 0.00000 0.00827 0.00859 1.91922 A15 1.91063 -0.00288 0.00000 -0.01202 -0.01213 1.89851 A16 2.12577 0.00395 0.00000 0.02468 0.02497 2.15074 A17 1.83484 0.00631 0.00000 -0.00230 -0.00240 1.83244 A18 1.80768 0.01568 0.00000 0.02892 0.02891 1.83659 A19 1.45898 -0.02596 0.00000 -0.06128 -0.05989 1.39909 A20 1.61859 0.01663 0.00000 0.02772 0.02704 1.64563 A21 1.54431 0.00355 0.00000 0.01064 0.00990 1.55420 A22 1.91063 0.00358 0.00000 -0.00346 -0.00137 1.90926 A23 3.07757 -0.00933 0.00000 -0.03355 -0.03285 3.04472 A24 3.15168 0.01310 0.00000 0.07297 0.07432 3.22600 D1 3.14159 -0.00032 0.00000 -0.00068 -0.00074 3.14085 D2 -0.00000 0.00014 0.00000 0.00026 0.00032 0.00032 D3 -1.04720 0.00093 0.00000 0.00387 0.00380 -1.04339 D4 2.09440 0.00138 0.00000 0.00480 0.00487 2.09926 D5 1.04720 -0.00119 0.00000 -0.00385 -0.00391 1.04329 D6 -2.09440 -0.00073 0.00000 -0.00291 -0.00285 -2.09725 D7 3.14159 0.00713 0.00000 0.01576 0.01641 -3.12519 D8 -1.04720 0.00415 0.00000 0.01764 0.01752 -1.02968 D9 1.04720 -0.00064 0.00000 -0.00481 -0.00470 1.04250 D10 0.00000 0.00668 0.00000 0.01482 0.01533 0.01533 D11 2.09440 0.00370 0.00000 0.01670 0.01645 2.11084 D12 -2.09440 -0.00110 0.00000 -0.00574 -0.00577 -2.10016 D13 -3.13047 -0.00475 0.00000 -0.00272 -0.00285 -3.13332 D14 2.57875 0.02009 0.00000 0.04402 0.04496 2.62371 D15 0.01113 -0.00429 0.00000 -0.00179 -0.00177 0.00936 D16 -0.56285 0.02055 0.00000 0.04495 0.04604 -0.51680 D17 -0.01318 -0.00558 0.00000 -0.02189 -0.02325 -0.03642 D18 -2.10757 -0.00135 0.00000 -0.01743 -0.01784 -2.12541 D19 2.08122 -0.00038 0.00000 -0.00687 -0.00738 2.07384 D20 0.01650 0.00276 0.00000 0.01797 0.01859 0.03508 D21 -3.13518 -0.01034 0.00000 -0.05500 -0.05574 3.09227 D22 1.23818 -0.01388 0.00000 -0.05166 -0.05490 1.18328 D23 -0.01297 0.00133 0.00000 -0.00602 -0.00626 -0.01923 Item Value Threshold Converged? Maximum Force 0.071976 0.000450 NO RMS Force 0.018297 0.000300 NO Maximum Displacement 0.156133 0.001800 NO RMS Displacement 0.043502 0.001200 NO Predicted change in Energy=-3.199625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014277 -0.005057 -0.000337 2 6 0 -0.012121 0.000604 1.525973 3 6 0 1.317860 0.009270 2.287042 4 1 0 1.140050 -0.004270 3.369491 5 1 0 1.891223 -0.875539 2.002686 6 1 0 1.887221 0.899550 2.014032 7 8 0 -1.104112 -0.002996 2.133401 8 1 0 -1.007050 -0.011692 -0.377839 9 1 0 0.533794 0.883664 -0.362854 10 1 0 0.542049 -0.892707 -0.353015 11 8 0 -0.600105 0.023912 4.141331 12 1 0 -0.258787 -0.050096 5.102069 13 1 0 -0.761309 -0.901874 3.770347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526548 0.000000 3 C 2.632799 1.532367 0.000000 4 H 3.552900 2.173955 1.097040 0.000000 5 H 2.879716 2.148860 1.092012 1.786484 0.000000 6 H 2.895499 2.157268 1.091469 1.792324 1.775130 7 O 2.409074 1.249571 2.426871 2.562066 3.122571 8 H 1.088881 2.148147 3.536557 4.318863 3.848782 9 H 1.091395 2.155339 2.898494 3.884118 3.245488 10 H 1.091260 2.153069 2.895746 3.873497 2.714755 11 O 4.187089 2.680740 2.667807 1.903857 3.404340 12 H 5.109906 3.584952 3.227029 2.227256 3.861356 13 H 3.952704 2.532383 2.711701 2.140454 3.187671 6 7 8 9 10 6 H 0.000000 7 O 3.126806 0.000000 8 H 3.863705 2.513131 0.000000 9 H 2.735252 3.114513 1.782159 0.000000 10 H 3.259538 3.111864 1.782278 1.776418 0.000000 11 O 3.388058 2.070394 4.537596 4.723620 4.726929 12 H 3.878550 3.087034 5.530892 5.600489 5.577569 13 H 3.653010 1.898707 4.249737 4.684953 4.324459 11 12 13 11 O 0.000000 12 H 1.022249 0.000000 13 H 1.010295 1.658776 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083657 -0.277219 0.010523 2 6 0 0.572581 -0.061590 -0.011913 3 6 0 0.031479 1.372031 -0.002554 4 1 0 -1.065551 1.367585 -0.004041 5 1 0 0.390800 1.877392 0.896328 6 1 0 0.403153 1.906683 -0.878517 7 8 0 -0.199799 -1.043560 -0.036240 8 1 0 2.294863 -1.345379 0.001111 9 1 0 2.535805 0.194029 -0.863908 10 1 0 2.503192 0.172268 0.912077 11 8 0 -2.102273 -0.227688 -0.074627 12 1 0 -2.997906 0.260031 -0.004165 13 1 0 -1.774081 -0.461955 0.851713 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909048 3.0976862 2.3839220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.4256489153 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 186.4119566475 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.61D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001341 0.000012 0.001104 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.644495809 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056974 0.001765426 0.011350354 2 6 -0.041650741 0.002139211 0.021364100 3 6 -0.003365325 -0.003116125 -0.003859480 4 1 0.003637499 0.002678961 -0.014175565 5 1 0.003380990 0.000750481 -0.003374990 6 1 0.001951185 -0.000533828 -0.002463194 7 8 0.034069220 -0.005600512 -0.083493680 8 1 0.000623584 0.000037474 0.000636315 9 1 0.002364901 -0.000551532 -0.001754784 10 1 0.002326721 0.000436204 -0.001408766 11 8 0.010737818 -0.032039127 0.087778240 12 1 -0.016876474 -0.004976070 -0.034804424 13 1 0.003857597 0.039009439 0.024205874 ------------------------------------------------------------------- Cartesian Forces: Max 0.087778240 RMS 0.024437573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046135813 RMS 0.012349583 Search for a local minimum. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-02 DEPred=-3.20D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5706D-01 Trust test= 1.00D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06635434 RMS(Int)= 0.02940035 Iteration 2 RMS(Cart)= 0.02795949 RMS(Int)= 0.00568820 Iteration 3 RMS(Cart)= 0.00090982 RMS(Int)= 0.00561589 Iteration 4 RMS(Cart)= 0.00001217 RMS(Int)= 0.00561588 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00561588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88476 -0.00875 -0.05084 0.00000 -0.05084 2.83392 R2 2.05769 -0.00081 -0.00423 0.00000 -0.00423 2.05346 R3 2.06244 0.00126 0.00527 0.00000 0.00527 2.06771 R4 2.06218 0.00123 0.00476 0.00000 0.00476 2.06695 R5 2.89575 -0.00657 -0.02885 0.00000 -0.03156 2.86420 R6 2.36135 -0.04480 -0.09611 0.00000 -0.09833 2.26302 R7 2.07310 0.00108 0.02661 0.00000 0.02630 2.09940 R8 2.06360 0.00205 0.00761 0.00000 0.00761 2.07121 R9 2.06258 0.00120 0.00555 0.00000 0.00555 2.06813 R10 3.59777 0.01307 0.14145 0.00000 0.14369 3.74146 R11 3.91248 0.04614 0.46821 0.00000 0.44969 4.36217 R12 3.58804 0.01379 0.11516 0.00000 0.13517 3.72320 R13 1.93177 -0.03798 -0.10488 0.00000 -0.10488 1.82689 R14 1.90918 -0.03845 -0.15006 0.00000 -0.14364 1.76554 A1 1.90756 -0.00048 -0.00614 0.00000 -0.00613 1.90143 A2 1.91486 0.00170 0.00846 0.00000 0.00847 1.92334 A3 1.91189 0.00104 0.00250 0.00000 0.00252 1.91440 A4 1.91377 0.00022 0.00627 0.00000 0.00627 1.92004 A5 1.91413 0.00038 0.00700 0.00000 0.00701 1.92114 A6 1.90160 -0.00284 -0.01807 0.00000 -0.01806 1.88354 A7 2.07327 -0.01081 -0.04225 0.00000 -0.03942 2.03385 A8 2.09571 0.00120 0.00262 0.00000 0.00546 2.10117 A9 2.11421 0.00961 0.03962 0.00000 0.03396 2.14817 A10 1.92763 -0.00154 0.03400 0.00000 0.02877 1.95641 A11 1.89842 -0.00140 -0.02443 0.00000 -0.02659 1.87183 A12 1.91042 0.00157 -0.00042 0.00000 0.00308 1.91350 A13 1.90925 0.00016 -0.00276 0.00000 -0.00205 1.90721 A14 1.91922 0.00378 0.01718 0.00000 0.01897 1.93819 A15 1.89851 -0.00265 -0.02425 0.00000 -0.02486 1.87365 A16 2.15074 0.00573 0.04995 0.00000 0.05042 2.20116 A17 1.83244 0.00461 -0.00480 0.00000 -0.00461 1.82783 A18 1.83659 0.01127 0.05783 0.00000 0.05445 1.89105 A19 1.39909 -0.01852 -0.11978 0.00000 -0.11124 1.28785 A20 1.64563 0.01323 0.05408 0.00000 0.05007 1.69570 A21 1.55420 0.00198 0.01979 0.00000 0.01140 1.56560 A22 1.90926 0.00319 -0.00274 0.00000 0.01050 1.91977 A23 3.04472 -0.00529 -0.06570 0.00000 -0.06117 2.98355 A24 3.22600 0.01038 0.14865 0.00000 0.15707 3.38308 D1 3.14085 -0.00021 -0.00148 0.00000 -0.00188 3.13897 D2 0.00032 0.00015 0.00064 0.00000 0.00103 0.00135 D3 -1.04339 0.00080 0.00761 0.00000 0.00722 -1.03618 D4 2.09926 0.00116 0.00973 0.00000 0.01013 2.10939 D5 1.04329 -0.00101 -0.00782 0.00000 -0.00822 1.03507 D6 -2.09725 -0.00065 -0.00570 0.00000 -0.00531 -2.10255 D7 -3.12519 0.00446 0.03281 0.00000 0.03646 -3.08873 D8 -1.02968 0.00284 0.03504 0.00000 0.03427 -0.99541 D9 1.04250 -0.00028 -0.00939 0.00000 -0.00890 1.03360 D10 0.01533 0.00409 0.03067 0.00000 0.03345 0.04878 D11 2.11084 0.00247 0.03290 0.00000 0.03125 2.14210 D12 -2.10016 -0.00065 -0.01154 0.00000 -0.01192 -2.11208 D13 -3.13332 -0.00245 -0.00571 0.00000 -0.00665 -3.13997 D14 2.62371 0.01343 0.08992 0.00000 0.09522 2.71892 D15 0.00936 -0.00207 -0.00353 0.00000 -0.00349 0.00586 D16 -0.51680 0.01381 0.09209 0.00000 0.09837 -0.41843 D17 -0.03642 -0.00422 -0.04649 0.00000 -0.05460 -0.09103 D18 -2.12541 -0.00165 -0.03567 0.00000 -0.03817 -2.16358 D19 2.07384 -0.00079 -0.01476 0.00000 -0.01788 2.05595 D20 0.03508 0.00249 0.03717 0.00000 0.04090 0.07598 D21 3.09227 -0.00789 -0.11147 0.00000 -0.11617 2.97609 D22 1.18328 -0.01134 -0.10980 0.00000 -0.12912 1.05416 D23 -0.01923 0.00017 -0.01253 0.00000 -0.01390 -0.03313 Item Value Threshold Converged? Maximum Force 0.046136 0.000450 NO RMS Force 0.012350 0.000300 NO Maximum Displacement 0.304068 0.001800 NO RMS Displacement 0.085287 0.001200 NO Predicted change in Energy=-2.781527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041631 -0.014772 0.000565 2 6 0 -0.034113 0.000444 1.498218 3 6 0 1.285884 0.027239 2.242623 4 1 0 1.145587 -0.017176 3.343789 5 1 0 1.861173 -0.846509 1.915659 6 1 0 1.852747 0.917853 1.954177 7 8 0 -1.096242 -0.012691 2.051216 8 1 0 -0.966882 -0.036149 -0.403464 9 1 0 0.570694 0.872542 -0.359998 10 1 0 0.597762 -0.896206 -0.331320 11 8 0 -0.586342 0.025114 4.302237 12 1 0 -0.243641 -0.191536 5.179857 13 1 0 -0.845267 -0.755385 3.858767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499644 0.000000 3 C 2.564519 1.515669 0.000000 4 H 3.520777 2.190465 1.110955 0.000000 5 H 2.769496 2.117474 1.096037 1.799836 0.000000 6 H 2.822505 2.147040 1.094407 1.818068 1.764803 7 O 2.345193 1.197538 2.390138 2.587772 3.075700 8 H 1.086643 2.118440 3.475737 4.301719 3.746053 9 H 1.094185 2.139932 2.828369 3.852289 3.130350 10 H 1.093780 2.133180 2.819831 3.818276 2.578293 11 O 4.347450 2.857987 2.783388 1.979897 3.527862 12 H 5.190154 3.692591 3.318833 2.309005 3.938809 13 H 4.027508 2.607957 2.786795 2.184870 3.332985 6 7 8 9 10 6 H 0.000000 7 O 3.093843 0.000000 8 H 3.797222 2.458198 0.000000 9 H 2.645963 3.062069 1.786546 0.000000 10 H 3.176365 3.053970 1.786901 1.769188 0.000000 11 O 3.501360 2.308359 4.721460 4.877837 4.870399 12 H 4.003822 3.247662 5.632113 5.699596 5.619395 13 H 3.702224 1.970234 4.324200 4.738467 4.433847 11 12 13 11 O 0.000000 12 H 0.966747 0.000000 13 H 0.934283 1.557292 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091365 -0.252572 0.016406 2 6 0 0.600970 -0.089006 -0.013603 3 6 0 0.075657 1.332705 -0.007557 4 1 0 -1.034307 1.367919 0.023450 5 1 0 0.478322 1.824155 0.885548 6 1 0 0.461855 1.871170 -0.878552 7 8 0 -0.113544 -1.049756 -0.036550 8 1 0 2.330087 -1.312656 0.011309 9 1 0 2.542727 0.237042 -0.851806 10 1 0 2.495753 0.218976 0.916666 11 8 0 -2.254576 -0.187914 -0.078121 12 1 0 -3.069504 0.283663 0.141212 13 1 0 -1.867930 -0.535663 0.698063 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2078653 2.8892919 2.2735248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7123273119 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 185.6987111184 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.69D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002346 -0.000017 0.001236 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.674728101 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001985650 0.001262418 -0.006086583 2 6 0.016619085 0.003983667 -0.003959191 3 6 0.005565304 -0.006704543 0.008233791 4 1 0.002441370 0.004474325 -0.021062530 5 1 0.002798836 0.001938677 -0.000637695 6 1 0.000059275 -0.001025600 0.000384170 7 8 -0.025201949 -0.006251773 -0.010086620 8 1 -0.000304080 -0.000000892 -0.001920425 9 1 0.000591996 -0.001287394 -0.001102449 10 1 0.000497623 0.001071666 -0.001416343 11 8 0.011225888 0.030397923 0.050101054 12 1 -0.004937996 -0.004403630 -0.000675187 13 1 -0.011341002 -0.023454843 -0.011771991 ------------------------------------------------------------------- Cartesian Forces: Max 0.050101054 RMS 0.012593191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028335670 RMS 0.006852536 Search for a local minimum. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00257 0.01071 0.01510 0.02716 Eigenvalues --- 0.04991 0.05515 0.06985 0.07188 0.07241 Eigenvalues --- 0.07491 0.07979 0.08950 0.11335 0.11958 Eigenvalues --- 0.15462 0.15989 0.16000 0.16016 0.18974 Eigenvalues --- 0.21822 0.24897 0.27765 0.28773 0.33811 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.38844 0.42625 0.74155 RFO step: Lambda=-1.62150030D-02 EMin= 2.36823204D-03 Quartic linear search produced a step of 0.23094. Iteration 1 RMS(Cart)= 0.06275674 RMS(Int)= 0.01273048 Iteration 2 RMS(Cart)= 0.01194029 RMS(Int)= 0.00261768 Iteration 3 RMS(Cart)= 0.00010660 RMS(Int)= 0.00261404 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00261404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83392 0.01064 -0.01174 0.04240 0.03066 2.86458 R2 2.05346 0.00100 -0.00098 0.00326 0.00228 2.05574 R3 2.06771 -0.00039 0.00122 -0.00144 -0.00023 2.06748 R4 2.06695 -0.00018 0.00110 -0.00078 0.00032 2.06727 R5 2.86420 0.00135 -0.00729 0.01414 0.00564 2.86984 R6 2.26302 0.02603 -0.02271 0.04612 0.02262 2.28564 R7 2.09940 -0.00803 0.00607 -0.02733 -0.02158 2.07782 R8 2.07121 0.00011 0.00176 0.00002 0.00177 2.07298 R9 2.06813 -0.00090 0.00128 -0.00304 -0.00176 2.06637 R10 3.74146 0.01375 0.03318 0.16342 0.19729 3.93875 R11 4.36217 0.02181 0.10385 0.20780 0.30415 4.66632 R12 3.72320 0.00440 0.03121 -0.00414 0.03439 3.75759 R13 1.82689 -0.00138 -0.02422 0.00314 -0.02108 1.80581 R14 1.76554 0.02834 -0.03317 0.08999 0.06271 1.82825 A1 1.90143 0.00214 -0.00142 0.01625 0.01472 1.91615 A2 1.92334 0.00110 0.00196 0.00533 0.00724 1.93057 A3 1.91440 0.00149 0.00058 0.00821 0.00873 1.92314 A4 1.92004 -0.00120 0.00145 -0.00598 -0.00463 1.91541 A5 1.92114 -0.00132 0.00162 -0.00656 -0.00505 1.91609 A6 1.88354 -0.00225 -0.00417 -0.01753 -0.02170 1.86184 A7 2.03385 -0.00287 -0.00910 -0.02001 -0.02775 2.00610 A8 2.10117 0.00507 0.00126 0.01097 0.01361 2.11478 A9 2.14817 -0.00221 0.00784 0.00904 0.01413 2.16230 A10 1.95641 -0.00255 0.00664 0.00052 0.00417 1.96058 A11 1.87183 0.00149 -0.00614 0.02099 0.01453 1.88637 A12 1.91350 0.00180 0.00071 -0.00276 -0.00054 1.91296 A13 1.90721 0.00199 -0.00047 0.01044 0.00970 1.91691 A14 1.93819 -0.00077 0.00438 -0.01226 -0.00620 1.93199 A15 1.87365 -0.00186 -0.00574 -0.01644 -0.02235 1.85130 A16 2.20116 0.01300 0.01164 0.04546 0.05642 2.25758 A17 1.82783 -0.00251 -0.00106 -0.00109 -0.00166 1.82618 A18 1.89105 0.00332 0.01258 0.04717 0.05920 1.95024 A19 1.28785 -0.00589 -0.02569 -0.05588 -0.07668 1.21117 A20 1.69570 0.00672 0.01156 0.04610 0.05533 1.75104 A21 1.56560 0.00305 0.00263 0.01242 0.00937 1.57497 A22 1.91977 0.00146 0.00243 -0.01901 -0.01333 1.90644 A23 2.98355 0.00083 -0.01413 -0.00978 -0.02135 2.96220 A24 3.38308 0.00681 0.03627 0.14018 0.17804 3.56112 D1 3.13897 -0.00006 -0.00043 0.00392 0.00331 -3.14091 D2 0.00135 0.00021 0.00024 0.00373 0.00416 0.00551 D3 -1.03618 0.00050 0.00167 0.01013 0.01165 -1.02452 D4 2.10939 0.00077 0.00234 0.00994 0.01250 2.12189 D5 1.03507 -0.00066 -0.00190 -0.00309 -0.00522 1.02985 D6 -2.10255 -0.00040 -0.00123 -0.00329 -0.00437 -2.10692 D7 -3.08873 -0.00172 0.00842 -0.01143 -0.00081 -3.08953 D8 -0.99541 0.00018 0.00791 0.01532 0.02343 -0.97198 D9 1.03360 -0.00026 -0.00206 0.00600 0.00465 1.03825 D10 0.04878 -0.00198 0.00772 -0.01123 -0.00169 0.04709 D11 2.14210 -0.00007 0.00722 0.01552 0.02255 2.16465 D12 -2.11208 -0.00051 -0.00275 0.00620 0.00377 -2.10831 D13 -3.13997 0.00288 -0.00154 0.02828 0.02363 -3.11634 D14 2.71892 -0.00121 0.02199 0.03948 0.06803 2.78695 D15 0.00586 0.00317 -0.00081 0.02814 0.02466 0.03052 D16 -0.41843 -0.00093 0.02272 0.03934 0.06905 -0.34938 D17 -0.09103 -0.00208 -0.01261 -0.02304 -0.03785 -0.12888 D18 -2.16358 -0.00366 -0.00882 -0.05635 -0.06527 -2.22886 D19 2.05595 -0.00215 -0.00413 -0.03526 -0.04011 2.01584 D20 0.07598 0.00302 0.00945 0.02856 0.03798 0.11396 D21 2.97609 -0.00379 -0.02683 -0.11162 -0.14006 2.83603 D22 1.05416 -0.00594 -0.02982 -0.09594 -0.13113 0.92303 D23 -0.03313 -0.00242 -0.00321 -0.02495 -0.02544 -0.05857 Item Value Threshold Converged? Maximum Force 0.028336 0.000450 NO RMS Force 0.006853 0.000300 NO Maximum Displacement 0.277361 0.001800 NO RMS Displacement 0.070743 0.001200 NO Predicted change in Energy=-1.017289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055405 -0.020569 -0.027542 2 6 0 -0.043570 -0.011363 1.485064 3 6 0 1.288262 0.028132 2.213739 4 1 0 1.168641 -0.019390 3.305714 5 1 0 1.890772 -0.820899 1.868074 6 1 0 1.838435 0.927625 1.924056 7 8 0 -1.116683 -0.039308 2.042347 8 1 0 -0.941670 -0.048572 -0.461678 9 1 0 0.589001 0.865526 -0.384036 10 1 0 0.629839 -0.889029 -0.363000 11 8 0 -0.572438 0.056919 4.449010 12 1 0 -0.249561 -0.295411 5.276518 13 1 0 -0.953443 -0.660893 3.924060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515869 0.000000 3 C 2.558447 1.518652 0.000000 4 H 3.514242 2.187301 1.099535 0.000000 5 H 2.757256 2.131601 1.096975 1.797414 0.000000 6 H 2.808381 2.148570 1.093478 1.804008 1.750202 7 O 2.378777 1.209511 2.411988 2.611359 3.112240 8 H 1.087850 2.144242 3.483725 4.318276 3.747927 9 H 1.094065 2.159309 2.817558 3.838400 3.100102 10 H 1.093951 2.153861 2.813235 3.808679 2.563646 11 O 4.521030 3.011534 2.908517 2.084299 3.674125 12 H 5.319925 3.807656 3.442412 2.443676 4.058898 13 H 4.128311 2.682995 2.902619 2.301546 3.513152 6 7 8 9 10 6 H 0.000000 7 O 3.111539 0.000000 8 H 3.791263 2.510150 0.000000 9 H 2.625305 3.100874 1.784533 0.000000 10 H 3.160943 3.091611 1.784867 1.755157 0.000000 11 O 3.598032 2.469310 4.925680 5.035982 5.049329 12 H 4.134556 3.358177 5.785053 5.838907 5.738457 13 H 3.783912 1.988432 4.428293 4.823773 4.575775 11 12 13 11 O 0.000000 12 H 0.955592 0.000000 13 H 0.967466 1.567854 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135342 -0.249844 0.006511 2 6 0 0.626579 -0.103929 -0.007710 3 6 0 0.121607 1.328285 0.000680 4 1 0 -0.975699 1.384170 0.042791 5 1 0 0.553808 1.836571 0.871428 6 1 0 0.502005 1.856586 -0.877893 7 8 0 -0.096034 -1.073779 -0.019414 8 1 0 2.403462 -1.304104 -0.001439 9 1 0 2.578927 0.250885 -0.859215 10 1 0 2.552826 0.231697 0.895643 11 8 0 -2.383300 -0.146562 -0.097992 12 1 0 -3.150562 0.292334 0.265099 13 1 0 -1.931256 -0.632480 0.605947 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1182467 2.6797456 2.1352346 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.2929974282 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 182.2796388428 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 6.42D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.001719 -0.000766 0.003965 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.687558194 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598758 0.001181519 -0.000830469 2 6 0.007600013 0.002323001 -0.003954661 3 6 0.002151979 -0.005961255 0.004222945 4 1 -0.000226145 0.003230121 -0.012043369 5 1 0.000178307 0.001187365 0.000109301 6 1 -0.000895897 0.000647659 0.000448567 7 8 -0.004507392 -0.005679684 -0.009933309 8 1 -0.000110251 0.000029104 -0.000642287 9 1 -0.000186582 -0.000097530 0.000671390 10 1 -0.000310943 0.000023028 0.000590780 11 8 -0.000835063 0.003004751 0.011611089 12 1 -0.001344361 -0.006138244 0.007791661 13 1 0.000085095 0.006250166 0.001958362 ------------------------------------------------------------------- Cartesian Forces: Max 0.012043369 RMS 0.004356255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010879244 RMS 0.002970328 Search for a local minimum. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.28D-02 DEPred=-1.02D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 8.4853D-01 1.4943D+00 Trust test= 1.26D+00 RLast= 4.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00255 0.01078 0.01387 0.01964 Eigenvalues --- 0.04080 0.05015 0.06926 0.07044 0.07147 Eigenvalues --- 0.07451 0.07754 0.08812 0.11432 0.12030 Eigenvalues --- 0.14856 0.16000 0.16005 0.16088 0.18649 Eigenvalues --- 0.21765 0.25203 0.27810 0.28962 0.33629 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34815 Eigenvalues --- 0.40281 0.47207 0.76691 RFO step: Lambda=-1.03677761D-02 EMin= 2.36816685D-03 Quartic linear search produced a step of 1.25651. Iteration 1 RMS(Cart)= 0.08791459 RMS(Int)= 0.05438137 Iteration 2 RMS(Cart)= 0.04887111 RMS(Int)= 0.01631008 Iteration 3 RMS(Cart)= 0.00851327 RMS(Int)= 0.01333174 Iteration 4 RMS(Cart)= 0.00022172 RMS(Int)= 0.01333082 Iteration 5 RMS(Cart)= 0.00001601 RMS(Int)= 0.01333081 Iteration 6 RMS(Cart)= 0.00000138 RMS(Int)= 0.01333081 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86458 0.00006 0.03853 -0.02372 0.01481 2.87938 R2 2.05574 0.00036 0.00286 0.00012 0.00299 2.05872 R3 2.06748 -0.00039 -0.00028 -0.00133 -0.00161 2.06587 R4 2.06727 -0.00036 0.00041 -0.00160 -0.00120 2.06607 R5 2.86984 -0.00155 0.00708 -0.01287 -0.00578 2.86406 R6 2.28564 0.00499 0.02843 -0.01297 0.01444 2.30008 R7 2.07782 -0.00427 -0.02712 -0.00793 -0.03376 2.04406 R8 2.07298 -0.00086 0.00223 -0.00487 -0.00264 2.07034 R9 2.06637 -0.00004 -0.00221 0.00164 -0.00056 2.06581 R10 3.93875 0.00667 0.24790 0.07880 0.32761 4.26637 R11 4.66632 0.01088 0.38217 0.15465 0.49084 5.15716 R12 3.75759 0.00245 0.04321 -0.07309 0.01261 3.77020 R13 1.80581 0.00856 -0.02649 0.04537 0.01889 1.82469 R14 1.82825 -0.00320 0.07879 -0.07020 0.04738 1.87562 A1 1.91615 0.00109 0.01850 0.00508 0.02340 1.93955 A2 1.93057 -0.00089 0.00910 -0.01454 -0.00555 1.92502 A3 1.92314 -0.00078 0.01097 -0.01467 -0.00382 1.91931 A4 1.91541 -0.00001 -0.00582 0.00383 -0.00213 1.91328 A5 1.91609 -0.00006 -0.00634 0.00360 -0.00293 1.91316 A6 1.86184 0.00063 -0.02727 0.01698 -0.01035 1.85149 A7 2.00610 0.00304 -0.03487 0.02749 -0.00207 2.00402 A8 2.11478 -0.00109 0.01711 -0.02404 -0.00170 2.11308 A9 2.16230 -0.00196 0.01776 -0.00340 0.00377 2.16607 A10 1.96058 -0.00125 0.00524 0.00589 0.00151 1.96209 A11 1.88637 0.00017 0.01826 0.00306 0.02233 1.90869 A12 1.91296 0.00049 -0.00068 -0.01507 -0.01232 1.90063 A13 1.91691 0.00052 0.01219 0.00426 0.01449 1.93140 A14 1.93199 0.00009 -0.00780 -0.01211 -0.01299 1.91899 A15 1.85130 0.00006 -0.02808 0.01485 -0.01362 1.83768 A16 2.25758 0.00657 0.07089 0.03054 0.09430 2.35188 A17 1.82618 0.00134 -0.00208 0.00899 0.01399 1.84016 A18 1.95024 0.00315 0.07438 0.04353 0.09886 2.04911 A19 1.21117 -0.00484 -0.09635 -0.04518 -0.12361 1.08756 A20 1.75104 0.00582 0.06953 0.05520 0.11608 1.86711 A21 1.57497 -0.00109 0.01177 -0.01096 -0.03947 1.53550 A22 1.90644 0.00173 -0.01674 -0.01208 -0.01869 1.88775 A23 2.96220 0.00098 -0.02683 0.01002 -0.00753 2.95467 A24 3.56112 0.00486 0.22371 0.17654 0.40349 3.96461 D1 -3.14091 -0.00001 0.00416 0.01401 0.01782 -3.12309 D2 0.00551 0.00012 0.00522 0.00288 0.00848 0.01398 D3 -1.02452 0.00012 0.01464 0.01271 0.02703 -0.99750 D4 2.12189 0.00025 0.01571 0.00158 0.01768 2.13958 D5 1.02985 -0.00013 -0.00656 0.01565 0.00868 1.03853 D6 -2.10692 0.00000 -0.00549 0.00452 -0.00066 -2.10759 D7 -3.08953 0.00019 -0.00101 -0.00390 0.00330 -3.08623 D8 -0.97198 0.00016 0.02944 0.00724 0.03835 -0.93363 D9 1.03825 0.00058 0.00585 0.01856 0.02769 1.06594 D10 0.04709 0.00005 -0.00212 0.00751 0.01295 0.06004 D11 2.16465 0.00002 0.02833 0.01864 0.04799 2.21264 D12 -2.10831 0.00044 0.00474 0.02996 0.03733 -2.07098 D13 -3.11634 0.00038 0.02970 0.02147 0.03674 -3.07959 D14 2.78695 0.00370 0.08548 0.09083 0.20414 2.99109 D15 0.03052 0.00052 0.03099 0.00923 0.02652 0.05704 D16 -0.34938 0.00383 0.08677 0.07860 0.19392 -0.15545 D17 -0.12888 -0.00163 -0.04756 -0.03118 -0.08138 -0.21026 D18 -2.22886 -0.00138 -0.08201 -0.04185 -0.12126 -2.35011 D19 2.01584 -0.00182 -0.05040 -0.05538 -0.10553 1.91031 D20 0.11396 0.00155 0.04772 0.02672 0.07126 0.18522 D21 2.83603 -0.00332 -0.17599 -0.14982 -0.33224 2.50379 D22 0.92303 -0.00527 -0.16476 -0.13921 -0.31080 0.61223 D23 -0.05857 -0.00053 -0.03196 -0.01380 -0.03301 -0.09158 Item Value Threshold Converged? Maximum Force 0.010879 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.552161 0.001800 NO RMS Displacement 0.130476 0.001200 NO Predicted change in Energy=-8.114138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062420 -0.040650 -0.066533 2 6 0 -0.024705 -0.045940 1.454669 3 6 0 1.309996 0.030209 2.168673 4 1 0 1.206881 -0.031326 3.243659 5 1 0 1.966467 -0.764360 1.797192 6 1 0 1.805426 0.965286 1.894404 7 8 0 -1.100004 -0.102803 2.022083 8 1 0 -0.928898 -0.078392 -0.516779 9 1 0 0.589277 0.852349 -0.413071 10 1 0 0.654086 -0.893631 -0.409600 11 8 0 -0.527822 0.089299 4.683554 12 1 0 -0.348085 -0.538572 5.394770 13 1 0 -1.082050 -0.368701 3.999306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523704 0.000000 3 C 2.560783 1.515594 0.000000 4 H 3.502463 2.171981 1.081672 0.000000 5 H 2.760909 2.144345 1.095579 1.790692 0.000000 6 H 2.809848 2.136661 1.093181 1.781005 1.739845 7 O 2.391110 1.217153 2.418115 2.611336 3.145072 8 H 1.089430 2.169153 3.498012 4.324888 3.769370 9 H 1.093213 2.161562 2.803703 3.812347 3.065234 10 H 1.093316 2.157507 2.816237 3.794134 2.570794 11 O 4.788382 3.270645 3.115396 2.257664 3.909131 12 H 5.499297 3.983925 3.671572 2.702313 4.283772 13 H 4.236564 2.774406 3.038458 2.433933 3.781443 6 7 8 9 10 6 H 0.000000 7 O 3.098167 0.000000 8 H 3.792043 2.544738 0.000000 9 H 2.610787 3.113834 1.783785 0.000000 10 H 3.176411 3.100858 1.783800 1.747186 0.000000 11 O 3.740422 2.729053 5.218472 5.273115 5.320083 12 H 4.376272 3.482857 5.957811 6.045190 5.900943 13 H 3.814138 1.995103 4.527997 4.873743 4.767407 11 12 13 11 O 0.000000 12 H 0.965585 0.000000 13 H 0.992537 1.585838 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195654 -0.256322 -0.009749 2 6 0 0.679418 -0.106633 0.007404 3 6 0 0.181406 1.324795 0.012164 4 1 0 -0.896396 1.386378 0.079720 5 1 0 0.652254 1.870411 0.837330 6 1 0 0.527201 1.823015 -0.897367 7 8 0 -0.048125 -1.082401 0.011586 8 1 0 2.486407 -1.306018 -0.031195 9 1 0 2.617822 0.259342 -0.876340 10 1 0 2.628494 0.226526 0.870506 11 8 0 -2.588729 -0.094580 -0.119826 12 1 0 -3.261908 0.158018 0.524674 13 1 0 -1.997902 -0.772866 0.299674 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0885471 2.3958634 1.9491477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.2693486879 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 178.2563603264 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 6.74D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003283 -0.001713 0.002830 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.698269320 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001719693 0.000483068 0.002323582 2 6 -0.000312166 0.000781131 -0.004804598 3 6 0.000797274 -0.002220710 -0.004984465 4 1 -0.002538947 0.001001963 0.002171209 5 1 -0.001306978 -0.000366510 0.000455433 6 1 -0.000880720 0.001573205 0.000524007 7 8 0.005215230 -0.003264291 -0.004371203 8 1 0.000352144 0.000012080 0.001511067 9 1 -0.000321928 0.000769959 0.000841927 10 1 -0.000396958 -0.000838318 0.000777742 11 8 -0.008915636 -0.010752043 -0.004220588 12 1 -0.004284796 0.000517051 -0.002839207 13 1 0.014313174 0.012303415 0.012615093 ------------------------------------------------------------------- Cartesian Forces: Max 0.014313174 RMS 0.004797838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019515911 RMS 0.003334651 Search for a local minimum. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.07D-02 DEPred=-8.11D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-01 DXNew= 1.4270D+00 2.8485D+00 Trust test= 1.32D+00 RLast= 9.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00257 0.00832 0.01098 0.01547 Eigenvalues --- 0.03614 0.04945 0.06878 0.06939 0.07200 Eigenvalues --- 0.07470 0.07741 0.08843 0.11475 0.12100 Eigenvalues --- 0.13112 0.16000 0.16041 0.16088 0.18540 Eigenvalues --- 0.21623 0.25160 0.27857 0.28993 0.33862 Eigenvalues --- 0.34808 0.34812 0.34813 0.34813 0.34822 Eigenvalues --- 0.41630 0.46954 0.77885 RFO step: Lambda=-3.29880209D-03 EMin= 2.36793063D-03 Quartic linear search produced a step of 0.38927. Iteration 1 RMS(Cart)= 0.07070503 RMS(Int)= 0.01547606 Iteration 2 RMS(Cart)= 0.01309003 RMS(Int)= 0.00893036 Iteration 3 RMS(Cart)= 0.00049774 RMS(Int)= 0.00891970 Iteration 4 RMS(Cart)= 0.00001156 RMS(Int)= 0.00891969 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00891969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87938 -0.00556 0.00576 -0.01456 -0.00880 2.87058 R2 2.05872 -0.00095 0.00116 -0.00322 -0.00206 2.05667 R3 2.06587 0.00021 -0.00063 0.00093 0.00030 2.06617 R4 2.06607 0.00020 -0.00047 0.00103 0.00056 2.06663 R5 2.86406 -0.00171 -0.00225 -0.00394 -0.00477 2.85928 R6 2.30008 -0.00483 0.00562 -0.00162 0.00372 2.30381 R7 2.04406 0.00483 -0.01314 0.01776 0.00637 2.05043 R8 2.07034 -0.00067 -0.00103 -0.00154 -0.00257 2.06777 R9 2.06581 0.00081 -0.00022 0.00247 0.00225 2.06806 R10 4.26637 0.00044 0.12753 0.02982 0.15796 4.42433 R11 5.15716 0.00010 0.19107 0.06740 0.22321 5.38037 R12 3.77020 0.00245 0.00491 -0.02937 0.00832 3.77851 R13 1.82469 -0.00323 0.00735 -0.01854 -0.01119 1.81350 R14 1.87562 -0.01952 0.01844 -0.04217 0.00611 1.88173 A1 1.93955 -0.00157 0.00911 -0.01382 -0.00474 1.93482 A2 1.92502 -0.00082 -0.00216 -0.00171 -0.00390 1.92112 A3 1.91931 -0.00073 -0.00149 -0.00037 -0.00188 1.91744 A4 1.91328 0.00095 -0.00083 0.00322 0.00236 1.91564 A5 1.91316 0.00087 -0.00114 0.00231 0.00114 1.91431 A6 1.85149 0.00146 -0.00403 0.01160 0.00755 1.85904 A7 2.00402 0.00412 -0.00081 0.01354 0.01583 2.01986 A8 2.11308 -0.00220 -0.00066 -0.00485 -0.00244 2.11064 A9 2.16607 -0.00192 0.00147 -0.00869 -0.01340 2.15267 A10 1.96209 -0.00070 0.00059 -0.00373 -0.00739 1.95470 A11 1.90869 -0.00079 0.00869 -0.00304 0.00670 1.91539 A12 1.90063 0.00022 -0.00480 -0.00128 -0.00511 1.89552 A13 1.93140 -0.00013 0.00564 -0.00157 0.00419 1.93559 A14 1.91899 0.00035 -0.00506 -0.00491 -0.00778 1.91122 A15 1.83768 0.00119 -0.00530 0.01577 0.01028 1.84796 A16 2.35188 0.00053 0.03671 0.01706 0.04781 2.39969 A17 1.84016 0.00392 0.00544 0.01133 0.02354 1.86371 A18 2.04911 -0.00103 0.03848 0.00108 0.01990 2.06900 A19 1.08756 -0.00197 -0.04812 -0.01924 -0.05869 1.02886 A20 1.86711 0.00336 0.04519 0.03713 0.07788 1.94499 A21 1.53550 -0.00810 -0.01536 -0.05161 -0.09236 1.44315 A22 1.88775 0.00144 -0.00728 -0.02323 -0.02189 1.86586 A23 2.95467 0.00140 -0.00293 0.01789 0.01919 2.97385 A24 3.96461 0.00375 0.15707 0.12518 0.28572 4.25033 D1 -3.12309 -0.00001 0.00694 0.00858 0.01547 -3.10762 D2 0.01398 0.00007 0.00330 0.00939 0.01274 0.02672 D3 -0.99750 -0.00042 0.01052 0.00217 0.01264 -0.98485 D4 2.13958 -0.00034 0.00688 0.00298 0.00991 2.14949 D5 1.03853 0.00044 0.00338 0.01509 0.01842 1.05695 D6 -2.10759 0.00052 -0.00026 0.01590 0.01569 -2.09190 D7 -3.08623 0.00096 0.00129 0.00905 0.01237 -3.07386 D8 -0.93363 -0.00027 0.01493 0.00225 0.01746 -0.91617 D9 1.06594 0.00083 0.01078 0.01866 0.03049 1.09643 D10 0.06004 0.00088 0.00504 0.00820 0.01514 0.07518 D11 2.21264 -0.00035 0.01868 0.00140 0.02023 2.23287 D12 -2.07098 0.00075 0.01453 0.01781 0.03327 -2.03771 D13 -3.07959 -0.00046 0.01430 0.00119 0.01051 -3.06908 D14 2.99109 0.00344 0.07947 0.05100 0.13881 3.12990 D15 0.05704 -0.00036 0.01032 0.00213 0.00764 0.06469 D16 -0.15545 0.00355 0.07549 0.05194 0.13594 -0.01951 D17 -0.21026 -0.00122 -0.03168 -0.02409 -0.05589 -0.26615 D18 -2.35011 0.00040 -0.04720 -0.01635 -0.06234 -2.41245 D19 1.91031 -0.00117 -0.04108 -0.03173 -0.07267 1.83765 D20 0.18522 0.00069 0.02774 0.01921 0.04586 0.23108 D21 2.50379 -0.00307 -0.12933 -0.10598 -0.23986 2.26393 D22 0.61223 -0.00228 -0.12099 -0.06802 -0.18686 0.42537 D23 -0.09158 -0.00026 -0.01285 -0.00717 -0.01567 -0.10725 Item Value Threshold Converged? Maximum Force 0.019516 0.000450 NO RMS Force 0.003335 0.000300 NO Maximum Displacement 0.370103 0.001800 NO RMS Displacement 0.078763 0.001200 NO Predicted change in Energy=-2.713477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058474 -0.055889 -0.081037 2 6 0 -0.000508 -0.066185 1.436829 3 6 0 1.331806 0.036079 2.146657 4 1 0 1.225808 -0.044581 3.223494 5 1 0 2.014530 -0.728258 1.763266 6 1 0 1.788271 0.998477 1.895501 7 8 0 -1.067143 -0.144741 2.021963 8 1 0 -0.941727 -0.098399 -0.507980 9 1 0 0.571591 0.844125 -0.430537 10 1 0 0.646843 -0.906755 -0.435777 11 8 0 -0.498215 0.082753 4.802418 12 1 0 -0.486379 -0.671006 5.396273 13 1 0 -1.060361 -0.172851 4.021257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519047 0.000000 3 C 2.567578 1.513068 0.000000 4 H 3.504671 2.167138 1.085043 0.000000 5 H 2.771225 2.145992 1.094218 1.794927 0.000000 6 H 2.830298 2.131576 1.094372 1.779859 1.746509 7 O 2.386948 1.219124 2.408983 2.590623 3.147082 8 H 1.088342 2.160836 3.497733 4.315669 3.780838 9 H 1.093373 2.154766 2.805850 3.817033 3.060593 10 H 1.093614 2.152272 2.833210 3.803789 2.595808 11 O 4.917038 3.405450 3.225557 2.341254 4.025925 12 H 5.538607 4.034734 3.790220 2.836364 4.410960 13 H 4.253738 2.795342 3.046348 2.424757 3.855121 6 7 8 9 10 6 H 0.000000 7 O 3.078364 0.000000 8 H 3.799045 2.533474 0.000000 9 H 2.629561 3.110958 1.784511 0.000000 10 H 3.219879 3.091747 1.783874 1.752503 0.000000 11 O 3.810083 2.847168 5.331965 5.395183 5.452429 12 H 4.496288 3.464132 5.949406 6.112826 5.945804 13 H 3.742399 1.999503 4.531403 4.849328 4.828904 11 12 13 11 O 0.000000 12 H 0.959665 0.000000 13 H 0.995768 1.571077 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221208 -0.270924 -0.016446 2 6 0 0.712015 -0.100717 0.013059 3 6 0 0.212011 1.327342 0.017207 4 1 0 -0.868075 1.379496 0.106716 5 1 0 0.697908 1.886778 0.822346 6 1 0 0.525206 1.809644 -0.913891 7 8 0 -0.027763 -1.069668 0.024252 8 1 0 2.491704 -1.324512 -0.052093 9 1 0 2.640478 0.247834 -0.882799 10 1 0 2.664859 0.193505 0.868693 11 8 0 -2.690755 -0.072518 -0.119037 12 1 0 -3.272586 -0.026200 0.642727 13 1 0 -2.002756 -0.763262 0.083660 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1291128 2.2755186 1.8716791 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.8817640172 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.8689225478 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 6.25D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003310 -0.001170 0.001324 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.701643088 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692939 0.000155900 0.002326170 2 6 -0.002782548 -0.000001177 -0.001185158 3 6 -0.000102562 -0.000030478 -0.003011804 4 1 -0.001916966 0.000290890 0.000950900 5 1 -0.000702048 -0.000425471 0.000367213 6 1 -0.000363906 0.000547756 0.000425277 7 8 0.005456939 -0.001088347 -0.002706354 8 1 -0.000053387 -0.000031904 0.000911511 9 1 -0.000108040 0.000254828 0.000390189 10 1 -0.000207226 -0.000303988 0.000413669 11 8 -0.011609099 -0.003081859 -0.014772766 12 1 -0.002420267 -0.002499669 0.001116915 13 1 0.015502049 0.006213520 0.014774237 ------------------------------------------------------------------- Cartesian Forces: Max 0.015502049 RMS 0.004917119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019128991 RMS 0.003086528 Search for a local minimum. Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.37D-03 DEPred=-2.71D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 2.4000D+00 1.7212D+00 Trust test= 1.24D+00 RLast= 5.74D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00262 0.00736 0.01068 0.01285 Eigenvalues --- 0.03265 0.04969 0.06929 0.06937 0.07218 Eigenvalues --- 0.07511 0.07738 0.08554 0.11405 0.11690 Eigenvalues --- 0.12080 0.16000 0.16013 0.16108 0.18381 Eigenvalues --- 0.21467 0.25150 0.27877 0.28944 0.33743 Eigenvalues --- 0.34810 0.34813 0.34813 0.34814 0.34827 Eigenvalues --- 0.41364 0.42955 0.76144 RFO step: Lambda=-1.74055829D-03 EMin= 2.36661070D-03 Quartic linear search produced a step of 0.54356. Iteration 1 RMS(Cart)= 0.05327745 RMS(Int)= 0.00606053 Iteration 2 RMS(Cart)= 0.00422463 RMS(Int)= 0.00456912 Iteration 3 RMS(Cart)= 0.00007061 RMS(Int)= 0.00456888 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00456888 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00456888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87058 -0.00408 -0.00478 -0.01029 -0.01508 2.85551 R2 2.05667 -0.00031 -0.00112 -0.00021 -0.00133 2.05534 R3 2.06617 0.00003 0.00016 -0.00003 0.00014 2.06631 R4 2.06663 -0.00001 0.00031 -0.00011 0.00019 2.06682 R5 2.85928 -0.00093 -0.00260 -0.00278 -0.00476 2.85453 R6 2.30381 -0.00591 0.00202 -0.00704 -0.00510 2.29871 R7 2.05043 0.00248 0.00346 0.00493 0.00904 2.05948 R8 2.06777 -0.00027 -0.00140 -0.00025 -0.00165 2.06612 R9 2.06806 0.00023 0.00122 0.00002 0.00124 2.06931 R10 4.42433 -0.00037 0.08586 0.02785 0.11405 4.53838 R11 5.38037 -0.00336 0.12133 0.02670 0.12933 5.50970 R12 3.77851 0.00279 0.00452 0.00756 0.02985 3.80836 R13 1.81350 0.00262 -0.00608 0.00930 0.00321 1.81672 R14 1.88173 -0.01913 0.00332 -0.04561 -0.02568 1.85605 A1 1.93482 -0.00116 -0.00257 -0.00691 -0.00950 1.92531 A2 1.92112 -0.00025 -0.00212 0.00136 -0.00077 1.92035 A3 1.91744 -0.00032 -0.00102 0.00064 -0.00040 1.91704 A4 1.91564 0.00061 0.00128 0.00238 0.00364 1.91928 A5 1.91431 0.00055 0.00062 0.00124 0.00184 1.91615 A6 1.85904 0.00065 0.00410 0.00167 0.00577 1.86481 A7 2.01986 0.00229 0.00861 0.00622 0.01605 2.03591 A8 2.11064 -0.00143 -0.00133 -0.00166 -0.00175 2.10889 A9 2.15267 -0.00085 -0.00729 -0.00453 -0.01429 2.13838 A10 1.95470 -0.00055 -0.00402 -0.00569 -0.01141 1.94329 A11 1.91539 -0.00036 0.00364 0.00049 0.00442 1.91981 A12 1.89552 0.00039 -0.00278 0.00417 0.00184 1.89736 A13 1.93559 -0.00014 0.00228 -0.00215 0.00130 1.93688 A14 1.91122 0.00014 -0.00423 -0.00147 -0.00596 1.90526 A15 1.84796 0.00060 0.00559 0.00542 0.01089 1.85885 A16 2.39969 -0.00072 0.02599 0.00941 0.03162 2.43131 A17 1.86371 0.00288 0.01280 0.01026 0.02638 1.89008 A18 2.06900 -0.00306 0.01082 -0.02000 -0.01793 2.05107 A19 1.02886 -0.00089 -0.03190 -0.01228 -0.04052 0.98834 A20 1.94499 0.00183 0.04233 0.02560 0.06543 2.01042 A21 1.44315 -0.00885 -0.05020 -0.06731 -0.12563 1.31751 A22 1.86586 0.00130 -0.01190 -0.01871 -0.02191 1.84394 A23 2.97385 0.00094 0.01043 0.01332 0.02490 2.99876 A24 4.25033 0.00249 0.15531 0.03251 0.19216 4.44249 D1 -3.10762 -0.00003 0.00841 0.00434 0.01272 -3.09490 D2 0.02672 0.00002 0.00692 0.00817 0.01513 0.04185 D3 -0.98485 -0.00020 0.00687 0.00367 0.01052 -0.97434 D4 2.14949 -0.00015 0.00539 0.00750 0.01292 2.16241 D5 1.05695 0.00025 0.01001 0.00688 0.01686 1.07380 D6 -2.09190 0.00030 0.00853 0.01071 0.01926 -2.07263 D7 -3.07386 0.00051 0.00672 -0.00500 0.00065 -3.07320 D8 -0.91617 -0.00031 0.00949 -0.01140 -0.00248 -0.91865 D9 1.09643 0.00043 0.01658 -0.00234 0.01403 1.11046 D10 0.07518 0.00046 0.00823 -0.00895 -0.00186 0.07332 D11 2.23287 -0.00036 0.01100 -0.01535 -0.00499 2.22788 D12 -2.03771 0.00038 0.01808 -0.00629 0.01152 -2.02619 D13 -3.06908 -0.00005 0.00571 0.01123 0.01758 -3.05150 D14 3.12990 0.00109 0.07545 0.00772 0.08085 -3.07243 D15 0.06469 0.00002 0.00415 0.01541 0.02026 0.08495 D16 -0.01951 0.00116 0.07389 0.01190 0.08354 0.06402 D17 -0.26615 -0.00065 -0.03038 -0.01102 -0.04173 -0.30788 D18 -2.41245 0.00032 -0.03389 -0.00600 -0.04023 -2.45268 D19 1.83765 -0.00042 -0.03950 -0.01047 -0.05067 1.78697 D20 0.23108 0.00037 0.02493 0.01424 0.04007 0.27115 D21 2.26393 -0.00212 -0.13038 -0.01827 -0.15209 2.11184 D22 0.42537 -0.00018 -0.10157 0.02752 -0.07161 0.35376 D23 -0.10725 -0.00039 -0.00852 -0.01234 -0.02110 -0.12835 Item Value Threshold Converged? Maximum Force 0.019129 0.000450 NO RMS Force 0.003087 0.000300 NO Maximum Displacement 0.251975 0.001800 NO RMS Displacement 0.053616 0.001200 NO Predicted change in Energy=-1.562077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052194 -0.060622 -0.089083 2 6 0 0.019094 -0.082078 1.421471 3 6 0 1.347702 0.038305 2.130043 4 1 0 1.231433 -0.055713 3.209566 5 1 0 2.045938 -0.709756 1.744981 6 1 0 1.781578 1.016830 1.899107 7 8 0 -1.034433 -0.186470 2.020534 8 1 0 -0.958015 -0.105986 -0.489551 9 1 0 0.552528 0.846157 -0.439853 10 1 0 0.635780 -0.908169 -0.459627 11 8 0 -0.495092 0.078597 4.873533 12 1 0 -0.619718 -0.716779 5.398956 13 1 0 -0.975998 -0.081548 4.032251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511068 0.000000 3 C 2.571507 1.510551 0.000000 4 H 3.503100 2.160496 1.089829 0.000000 5 H 2.785709 2.146330 1.093344 1.798944 0.000000 6 H 2.846853 2.131217 1.095030 1.780537 1.753494 7 O 2.376358 1.216427 2.395221 2.562234 3.136629 8 H 1.087637 2.146466 3.492767 4.298799 3.792282 9 H 1.093445 2.147254 2.808788 3.820019 3.069957 10 H 1.093715 2.145054 2.847637 3.813720 2.624539 11 O 4.994643 3.493843 3.305185 2.401606 4.106844 12 H 5.567816 4.078151 3.889304 2.942311 4.522975 13 H 4.247706 2.793990 3.005385 2.355892 3.841659 6 7 8 9 10 6 H 0.000000 7 O 3.064735 0.000000 8 H 3.804179 2.512537 0.000000 9 H 2.647721 3.104556 1.786278 0.000000 10 H 3.253014 3.075981 1.784538 1.756411 0.000000 11 O 3.861440 2.915606 5.386189 5.469802 5.540323 12 H 4.584820 3.444845 5.929757 6.156998 5.994656 13 H 3.655266 2.015299 4.521903 4.816300 4.843356 11 12 13 11 O 0.000000 12 H 0.961366 0.000000 13 H 0.982178 1.548657 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233407 -0.288562 -0.029855 2 6 0 0.735522 -0.095034 0.017190 3 6 0 0.236556 1.330694 0.027073 4 1 0 -0.847571 1.370784 0.130950 5 1 0 0.727339 1.893053 0.826001 6 1 0 0.525488 1.810506 -0.913879 7 8 0 -0.016187 -1.051119 0.040213 8 1 0 2.475861 -1.347610 -0.080737 9 1 0 2.651271 0.232168 -0.895795 10 1 0 2.692947 0.154219 0.858390 11 8 0 -2.755402 -0.065746 -0.122574 12 1 0 -3.289361 -0.180267 0.668625 13 1 0 -1.996168 -0.680516 -0.021113 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1906284 2.2047440 1.8272326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.3280516723 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.3152870910 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.84D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003204 -0.000757 0.001302 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.703474972 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052834 0.000216203 0.000300462 2 6 -0.000145379 -0.000383981 0.000571042 3 6 -0.000221352 0.001203182 0.000185964 4 1 -0.000583277 -0.000064134 -0.001616596 5 1 -0.000092070 -0.000233938 0.000296851 6 1 0.000091240 -0.000250324 0.000096426 7 8 0.000409529 -0.000252335 0.001005063 8 1 -0.000146745 -0.000036882 -0.000028015 9 1 0.000002256 -0.000101064 -0.000094659 10 1 -0.000037453 0.000012135 0.000036197 11 8 -0.004888048 -0.001421713 -0.007617409 12 1 -0.001185628 -0.000595248 0.000711283 13 1 0.006744093 0.001908099 0.006153392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007617409 RMS 0.002147362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008005979 RMS 0.001302763 Search for a local minimum. Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.83D-03 DEPred=-1.56D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 2.8947D+00 1.1482D+00 Trust test= 1.17D+00 RLast= 3.83D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00673 0.01052 0.01194 Eigenvalues --- 0.03099 0.04975 0.06875 0.07009 0.07046 Eigenvalues --- 0.07243 0.07626 0.08588 0.11115 0.11338 Eigenvalues --- 0.12031 0.16001 0.16032 0.16121 0.18302 Eigenvalues --- 0.21483 0.25185 0.27913 0.28906 0.33642 Eigenvalues --- 0.34802 0.34810 0.34813 0.34813 0.34819 Eigenvalues --- 0.39796 0.42290 0.76335 RFO step: Lambda=-1.84960602D-04 EMin= 2.36724571D-03 Quartic linear search produced a step of 0.70832. Iteration 1 RMS(Cart)= 0.04399939 RMS(Int)= 0.00430026 Iteration 2 RMS(Cart)= 0.00301966 RMS(Int)= 0.00317399 Iteration 3 RMS(Cart)= 0.00003731 RMS(Int)= 0.00317389 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00317389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85551 -0.00022 -0.01068 0.00829 -0.00239 2.85311 R2 2.05534 0.00015 -0.00094 0.00131 0.00036 2.05570 R3 2.06631 -0.00005 0.00010 -0.00038 -0.00028 2.06603 R4 2.06682 -0.00004 0.00014 -0.00023 -0.00009 2.06673 R5 2.85453 -0.00015 -0.00337 0.00180 -0.00129 2.85324 R6 2.29871 -0.00076 -0.00361 0.00503 0.00151 2.30022 R7 2.05948 -0.00059 0.00641 -0.00840 -0.00189 2.05759 R8 2.06612 -0.00000 -0.00117 0.00036 -0.00081 2.06531 R9 2.06931 -0.00021 0.00088 -0.00149 -0.00060 2.06870 R10 4.53838 0.00023 0.08078 0.00848 0.08935 4.62773 R11 5.50970 -0.00248 0.09161 -0.01233 0.06714 5.57683 R12 3.80836 0.00071 0.02114 -0.02683 0.00607 3.81443 R13 1.81672 0.00103 0.00228 0.00102 0.00330 1.82002 R14 1.85605 -0.00801 -0.01819 -0.00270 -0.00939 1.84666 A1 1.92531 -0.00007 -0.00673 0.00444 -0.00231 1.92301 A2 1.92035 0.00021 -0.00055 0.00310 0.00255 1.92291 A3 1.91704 -0.00007 -0.00028 -0.00014 -0.00043 1.91661 A4 1.91928 -0.00002 0.00258 -0.00148 0.00109 1.92037 A5 1.91615 0.00000 0.00131 -0.00210 -0.00081 1.91535 A6 1.86481 -0.00005 0.00409 -0.00411 -0.00002 1.86479 A7 2.03591 0.00041 0.01137 -0.00332 0.00854 2.04445 A8 2.10889 -0.00008 -0.00124 0.00207 0.00134 2.11023 A9 2.13838 -0.00032 -0.01012 0.00124 -0.00988 2.12849 A10 1.94329 -0.00034 -0.00808 -0.00282 -0.01181 1.93147 A11 1.91981 0.00000 0.00313 0.00057 0.00379 1.92360 A12 1.89736 0.00043 0.00130 0.00606 0.00759 1.90495 A13 1.93688 -0.00023 0.00092 -0.00559 -0.00344 1.93345 A14 1.90526 0.00015 -0.00422 0.00467 -0.00028 1.90498 A15 1.85885 0.00002 0.00771 -0.00257 0.00504 1.86389 A16 2.43131 -0.00006 0.02239 -0.00093 0.01845 2.44976 A17 1.89008 0.00077 0.01868 0.00052 0.02090 1.91099 A18 2.05107 -0.00200 -0.01270 -0.00660 -0.02283 2.02824 A19 0.98834 -0.00013 -0.02870 0.00097 -0.02549 0.96285 A20 2.01042 0.00085 0.04634 0.00678 0.05096 2.06138 A21 1.31751 -0.00452 -0.08899 -0.01465 -0.10589 1.21162 A22 1.84394 0.00113 -0.01552 0.00165 -0.00607 1.83788 A23 2.99876 0.00072 0.01764 0.00775 0.02547 3.02423 A24 4.44249 0.00109 0.13611 0.02488 0.16487 4.60736 D1 -3.09490 -0.00004 0.00901 0.01178 0.02078 -3.07411 D2 0.04185 -0.00004 0.01071 0.00871 0.01944 0.06129 D3 -0.97434 0.00003 0.00745 0.01487 0.02231 -0.95202 D4 2.16241 0.00004 0.00915 0.01180 0.02097 2.18338 D5 1.07380 0.00004 0.01194 0.01163 0.02355 1.09735 D6 -2.07263 0.00005 0.01364 0.00855 0.02221 -2.05043 D7 -3.07320 0.00026 0.00046 0.00904 0.00778 -3.06543 D8 -0.91865 -0.00027 -0.00175 0.00035 -0.00208 -0.92073 D9 1.11046 0.00000 0.00994 0.00106 0.01057 1.12103 D10 0.07332 0.00025 -0.00132 0.01217 0.00910 0.08243 D11 2.22788 -0.00027 -0.00353 0.00347 -0.00076 2.22713 D12 -2.02619 -0.00000 0.00816 0.00418 0.01189 -2.01430 D13 -3.05150 -0.00001 0.01245 -0.00532 0.00912 -3.04238 D14 -3.07243 0.00002 0.05727 0.00327 0.05585 -3.01658 D15 0.08495 -0.00000 0.01435 -0.00859 0.00777 0.09272 D16 0.06402 0.00003 0.05917 -0.00000 0.05449 0.11852 D17 -0.30788 -0.00037 -0.02956 -0.00941 -0.03907 -0.34695 D18 -2.45268 0.00003 -0.02849 -0.00416 -0.03324 -2.48592 D19 1.78697 0.00004 -0.03589 -0.00060 -0.03721 1.74976 D20 0.27115 0.00032 0.02839 0.00497 0.03448 0.30563 D21 2.11184 -0.00077 -0.10773 -0.01991 -0.13039 1.98145 D22 0.35376 0.00005 -0.05073 -0.01428 -0.06244 0.29132 D23 -0.12835 -0.00010 -0.01495 0.00373 -0.01243 -0.14079 Item Value Threshold Converged? Maximum Force 0.008006 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.215783 0.001800 NO RMS Displacement 0.044165 0.001200 NO Predicted change in Energy=-3.257198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044528 -0.065938 -0.092412 2 6 0 0.031768 -0.094058 1.417075 3 6 0 1.360795 0.045969 2.119770 4 1 0 1.239899 -0.064948 3.196168 5 1 0 2.072175 -0.687487 1.731899 6 1 0 1.777839 1.035152 1.905330 7 8 0 -1.011776 -0.218087 2.031299 8 1 0 -0.972201 -0.106450 -0.477110 9 1 0 0.543819 0.839178 -0.448466 10 1 0 0.618061 -0.915303 -0.474172 11 8 0 -0.492127 0.064259 4.922567 12 1 0 -0.733906 -0.745650 5.384273 13 1 0 -0.895883 -0.013870 4.036106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509802 0.000000 3 C 2.576594 1.509869 0.000000 4 H 3.499096 2.150721 1.088829 0.000000 5 H 2.797461 2.148147 1.092915 1.795639 0.000000 6 H 2.864915 2.135947 1.094711 1.779286 1.756188 7 O 2.376778 1.217226 2.388859 2.539766 3.133804 8 H 1.087829 2.143838 3.494266 4.288133 3.805989 9 H 1.093298 2.147874 2.809354 3.819074 3.069295 10 H 1.093665 2.143595 2.864304 3.818532 2.651999 11 O 5.045291 3.547958 3.359959 2.448890 4.161866 12 H 5.573333 4.092614 3.958713 3.024412 4.606225 13 H 4.234589 2.779621 2.961169 2.295577 3.817394 6 7 8 9 10 6 H 0.000000 7 O 3.060788 0.000000 8 H 3.813397 2.511205 0.000000 9 H 2.664876 3.112381 1.786994 0.000000 10 H 3.288068 3.069180 1.784148 1.756239 0.000000 11 O 3.898601 2.951132 5.423663 5.524642 5.596146 12 H 4.645768 3.405579 5.900947 6.177791 6.014813 13 H 3.576232 2.018510 4.514810 4.786628 4.842233 11 12 13 11 O 0.000000 12 H 0.963111 0.000000 13 H 0.977208 1.542496 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242014 -0.305331 -0.037726 2 6 0 0.748463 -0.092043 0.019847 3 6 0 0.256605 1.335407 0.032708 4 1 0 -0.825119 1.368038 0.152536 5 1 0 0.751925 1.898359 0.827822 6 1 0 0.527896 1.817158 -0.912124 7 8 0 -0.017529 -1.037624 0.047644 8 1 0 2.466921 -1.367154 -0.110670 9 1 0 2.666200 0.226917 -0.893342 10 1 0 2.710735 0.110840 0.858491 11 8 0 -2.796582 -0.058884 -0.120032 12 1 0 -3.286228 -0.311989 0.669757 13 1 0 -1.981933 -0.598302 -0.102341 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2112713 2.1618105 1.7988801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.8750771308 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 175.8623593038 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.77D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003542 -0.000501 0.001588 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.703957017 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092374 -0.000005810 0.000202811 2 6 -0.000836124 0.000080954 0.001467386 3 6 -0.000547877 0.000866375 0.000073999 4 1 0.000336292 -0.000158261 -0.000607292 5 1 0.000124074 -0.000161367 0.000014027 6 1 0.000042836 -0.000263645 -0.000276942 7 8 0.000927191 0.000494342 0.000673252 8 1 0.000018888 -0.000069465 -0.000129445 9 1 0.000036736 -0.000047460 0.000017324 10 1 0.000048492 -0.000081512 0.000028540 11 8 -0.002261325 -0.001111032 -0.004217607 12 1 -0.000495560 0.000933795 -0.000351530 13 1 0.002698753 -0.000476913 0.003105476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217607 RMS 0.001118452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003673271 RMS 0.000676362 Search for a local minimum. Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.82D-04 DEPred=-3.26D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.8947D+00 9.1188D-01 Trust test= 1.48D+00 RLast= 3.04D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00275 0.00633 0.01015 0.01069 Eigenvalues --- 0.02956 0.04870 0.06181 0.06793 0.07027 Eigenvalues --- 0.07225 0.07593 0.08752 0.11039 0.11285 Eigenvalues --- 0.12010 0.16002 0.16039 0.16106 0.18261 Eigenvalues --- 0.21473 0.25139 0.27940 0.28785 0.33581 Eigenvalues --- 0.34772 0.34811 0.34813 0.34813 0.34826 Eigenvalues --- 0.39140 0.43144 0.76133 RFO step: Lambda=-1.65302369D-04 EMin= 2.34687245D-03 Quartic linear search produced a step of 0.20154. Iteration 1 RMS(Cart)= 0.01237123 RMS(Int)= 0.00052768 Iteration 2 RMS(Cart)= 0.00016860 RMS(Int)= 0.00049399 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00049399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85311 -0.00012 -0.00048 -0.00118 -0.00166 2.85145 R2 2.05570 0.00003 0.00007 -0.00004 0.00004 2.05573 R3 2.06603 -0.00003 -0.00006 -0.00001 -0.00007 2.06597 R4 2.06673 0.00008 -0.00002 0.00037 0.00035 2.06708 R5 2.85324 -0.00031 -0.00026 -0.00139 -0.00159 2.85165 R6 2.30022 -0.00141 0.00030 -0.00297 -0.00260 2.29763 R7 2.05759 -0.00022 -0.00038 -0.00010 -0.00050 2.05709 R8 2.06531 0.00018 -0.00016 0.00070 0.00054 2.06585 R9 2.06870 -0.00017 -0.00012 -0.00046 -0.00059 2.06812 R10 4.62773 0.00030 0.01801 0.01016 0.02812 4.65585 R11 5.57683 -0.00199 0.01353 -0.00872 0.00295 5.57979 R12 3.81443 0.00013 0.00122 -0.01020 -0.00714 3.80729 R13 1.82002 -0.00083 0.00066 -0.00455 -0.00388 1.81613 R14 1.84666 -0.00367 -0.00189 -0.01211 -0.01221 1.83445 A1 1.92301 0.00022 -0.00047 0.00153 0.00106 1.92407 A2 1.92291 -0.00002 0.00051 0.00007 0.00059 1.92350 A3 1.91661 -0.00015 -0.00009 -0.00136 -0.00145 1.91516 A4 1.92037 -0.00001 0.00022 0.00070 0.00091 1.92128 A5 1.91535 -0.00006 -0.00016 -0.00057 -0.00073 1.91462 A6 1.86479 0.00001 -0.00000 -0.00045 -0.00045 1.86434 A7 2.04445 -0.00038 0.00172 -0.00230 -0.00057 2.04388 A8 2.11023 -0.00006 0.00027 -0.00045 -0.00017 2.11006 A9 2.12849 0.00044 -0.00199 0.00280 0.00075 2.12925 A10 1.93147 -0.00014 -0.00238 -0.00091 -0.00341 1.92806 A11 1.92360 0.00010 0.00076 -0.00058 0.00022 1.92382 A12 1.90495 -0.00010 0.00153 0.00018 0.00172 1.90667 A13 1.93345 -0.00009 -0.00069 -0.00157 -0.00213 1.93131 A14 1.90498 0.00032 -0.00006 0.00394 0.00383 1.90881 A15 1.86389 -0.00009 0.00102 -0.00099 0.00001 1.86391 A16 2.44976 -0.00069 0.00372 -0.00283 0.00043 2.45019 A17 1.91099 0.00023 0.00421 0.00175 0.00615 1.91714 A18 2.02824 -0.00087 -0.00460 -0.00478 -0.00968 2.01855 A19 0.96285 0.00013 -0.00514 0.00051 -0.00432 0.95854 A20 2.06138 0.00050 0.01027 0.01187 0.02177 2.08315 A21 1.21162 -0.00183 -0.02134 -0.01734 -0.03887 1.17275 A22 1.83788 -0.00006 -0.00122 -0.00686 -0.00665 1.83123 A23 3.02423 0.00063 0.00513 0.01239 0.01745 3.04168 A24 4.60736 0.00027 0.03323 -0.01223 0.02164 4.62900 D1 -3.07411 -0.00009 0.00419 -0.00405 0.00014 -3.07397 D2 0.06129 -0.00002 0.00392 0.00533 0.00924 0.07053 D3 -0.95202 0.00003 0.00450 -0.00213 0.00237 -0.94965 D4 2.18338 0.00010 0.00423 0.00726 0.01148 2.19485 D5 1.09735 -0.00006 0.00475 -0.00345 0.00130 1.09866 D6 -2.05043 0.00001 0.00448 0.00593 0.01040 -2.04003 D7 -3.06543 0.00013 0.00157 -0.00148 -0.00010 -3.06552 D8 -0.92073 -0.00001 -0.00042 -0.00448 -0.00497 -0.92570 D9 1.12103 -0.00011 0.00213 -0.00591 -0.00381 1.11722 D10 0.08243 0.00006 0.00183 -0.01096 -0.00931 0.07312 D11 2.22713 -0.00007 -0.00015 -0.01396 -0.01418 2.21295 D12 -2.01430 -0.00018 0.00240 -0.01538 -0.01301 -2.02732 D13 -3.04238 0.00003 0.00184 -0.00151 0.00063 -3.04175 D14 -3.01658 -0.00059 0.01126 -0.01892 -0.00825 -3.02483 D15 0.09272 0.00010 0.00157 0.00832 0.01018 0.10290 D16 0.11852 -0.00053 0.01098 -0.00910 0.00130 0.11981 D17 -0.34695 0.00010 -0.00787 0.01139 0.00356 -0.34339 D18 -2.48592 0.00013 -0.00670 0.01382 0.00709 -2.47883 D19 1.74976 0.00009 -0.00750 0.01356 0.00601 1.75577 D20 0.30563 -0.00008 0.00695 -0.00605 0.00099 0.30662 D21 1.98145 -0.00035 -0.02628 0.00618 -0.02065 1.96080 D22 0.29132 0.00078 -0.01258 0.02654 0.01460 0.30592 D23 -0.14079 -0.00010 -0.00251 -0.00292 -0.00560 -0.14638 Item Value Threshold Converged? Maximum Force 0.003673 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.058114 0.001800 NO RMS Displacement 0.012370 0.001200 NO Predicted change in Energy=-1.002737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042193 -0.064189 -0.090784 2 6 0 0.033463 -0.091411 1.417869 3 6 0 1.363951 0.049561 2.115793 4 1 0 1.242936 -0.061091 3.191937 5 1 0 2.073233 -0.687284 1.729706 6 1 0 1.783083 1.036630 1.897308 7 8 0 -1.006249 -0.224816 2.033901 8 1 0 -0.975157 -0.105169 -0.473840 9 1 0 0.542169 0.839534 -0.449300 10 1 0 0.614335 -0.914900 -0.472171 11 8 0 -0.500242 0.063454 4.928598 12 1 0 -0.764659 -0.737616 5.389031 13 1 0 -0.866065 -0.029934 4.034281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508924 0.000000 3 C 2.574678 1.509029 0.000000 4 H 3.495433 2.147339 1.088566 0.000000 5 H 2.797777 2.147782 1.093199 1.794333 0.000000 6 H 2.862693 2.136238 1.094401 1.781240 1.756177 7 O 2.374725 1.215851 2.387433 2.535091 3.128837 8 H 1.087848 2.143844 3.493074 4.284834 3.806200 9 H 1.093263 2.147501 2.806971 3.815863 3.069755 10 H 1.093852 2.141914 2.861759 3.814422 2.651123 11 O 5.050220 3.554439 3.374504 2.463771 4.173642 12 H 5.579685 4.101793 3.983053 3.052105 4.631071 13 H 4.224011 2.767407 2.942769 2.271211 3.792446 6 7 8 9 10 6 H 0.000000 7 O 3.064356 0.000000 8 H 3.812340 2.510787 0.000000 9 H 2.661820 3.113957 1.787552 0.000000 10 H 3.284642 3.063152 1.783859 1.756067 0.000000 11 O 3.917826 2.952695 5.425893 5.532694 5.600692 12 H 4.672373 3.402679 5.900640 6.187189 6.023847 13 H 3.566820 2.014733 4.510068 4.779288 4.825231 11 12 13 11 O 0.000000 12 H 0.961055 0.000000 13 H 0.970748 1.531811 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240538 -0.312690 -0.040235 2 6 0 0.748947 -0.091956 0.017061 3 6 0 0.265606 1.337465 0.034566 4 1 0 -0.815856 1.372205 0.153765 5 1 0 0.759903 1.893812 0.835336 6 1 0 0.542860 1.823527 -0.905959 7 8 0 -0.020585 -1.032699 0.050484 8 1 0 2.461094 -1.375181 -0.116919 9 1 0 2.668989 0.222068 -0.892108 10 1 0 2.709317 0.097238 0.859052 11 8 0 -2.802623 -0.058532 -0.121766 12 1 0 -3.295552 -0.335039 0.655532 13 1 0 -1.975632 -0.565694 -0.086797 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2175694 2.1567524 1.7955333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.9247696021 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 175.9120528042 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.73D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000862 0.000062 0.001007 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704066282 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068002 0.000242935 -0.000348036 2 6 0.000513839 -0.000802392 -0.000001398 3 6 -0.000402018 0.000757563 0.000305818 4 1 0.000760067 0.000099854 -0.000339945 5 1 -0.000058876 -0.000066088 -0.000019024 6 1 0.000096608 -0.000142660 -0.000066467 7 8 -0.000584137 0.000533400 0.002124735 8 1 0.000026162 -0.000013026 -0.000093009 9 1 -0.000018428 -0.000032973 -0.000087574 10 1 0.000003682 -0.000022573 0.000055960 11 8 0.000526740 0.000182531 -0.000314889 12 1 -0.000678552 -0.000688695 0.001322392 13 1 -0.000253090 -0.000047874 -0.002538564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538564 RMS 0.000668595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474603 RMS 0.000356772 Search for a local minimum. Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.09D-04 DEPred=-1.00D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 2.8947D+00 2.2834D-01 Trust test= 1.09D+00 RLast= 7.61D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00270 0.00518 0.01060 0.01215 Eigenvalues --- 0.03127 0.03470 0.05418 0.06819 0.07017 Eigenvalues --- 0.07230 0.07539 0.09327 0.11082 0.11267 Eigenvalues --- 0.12004 0.15990 0.16028 0.16117 0.18331 Eigenvalues --- 0.21605 0.25097 0.27939 0.28799 0.34026 Eigenvalues --- 0.34799 0.34812 0.34813 0.34816 0.34841 Eigenvalues --- 0.42782 0.50329 0.80015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.06177362D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72962 -0.72962 Iteration 1 RMS(Cart)= 0.01379799 RMS(Int)= 0.00035785 Iteration 2 RMS(Cart)= 0.00022776 RMS(Int)= 0.00026624 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85145 0.00048 -0.00121 0.00281 0.00160 2.85305 R2 2.05573 0.00001 0.00003 0.00011 0.00013 2.05587 R3 2.06597 -0.00001 -0.00005 -0.00011 -0.00016 2.06581 R4 2.06708 0.00000 0.00026 -0.00015 0.00010 2.06718 R5 2.85165 0.00003 -0.00116 0.00164 0.00053 2.85218 R6 2.29763 0.00062 -0.00190 0.00352 0.00167 2.29930 R7 2.05709 -0.00014 -0.00036 -0.00101 -0.00139 2.05571 R8 2.06585 0.00001 0.00039 -0.00020 0.00019 2.06604 R9 2.06812 -0.00008 -0.00043 -0.00030 -0.00073 2.06739 R10 4.65585 0.00046 0.02052 -0.00067 0.01981 4.67566 R11 5.57979 -0.00026 0.00216 -0.01667 -0.01549 5.56429 R12 3.80729 -0.00147 -0.00521 -0.02680 -0.03103 3.77626 R13 1.81613 0.00139 -0.00283 0.00667 0.00383 1.81996 R14 1.83445 0.00105 -0.00891 0.00757 -0.00039 1.83406 A1 1.92407 0.00013 0.00078 0.00045 0.00123 1.92530 A2 1.92350 0.00014 0.00043 0.00122 0.00165 1.92515 A3 1.91516 -0.00015 -0.00106 -0.00096 -0.00201 1.91314 A4 1.92128 -0.00009 0.00067 -0.00041 0.00025 1.92154 A5 1.91462 -0.00003 -0.00053 -0.00043 -0.00097 1.91365 A6 1.86434 -0.00002 -0.00033 0.00010 -0.00023 1.86410 A7 2.04388 -0.00017 -0.00042 -0.00035 -0.00079 2.04309 A8 2.11006 0.00023 -0.00012 0.00036 0.00021 2.11027 A9 2.12925 -0.00007 0.00055 0.00002 0.00058 2.12983 A10 1.92806 0.00019 -0.00249 0.00125 -0.00129 1.92677 A11 1.92382 -0.00016 0.00016 -0.00204 -0.00185 1.92198 A12 1.90667 0.00004 0.00125 0.00175 0.00299 1.90965 A13 1.93131 -0.00013 -0.00156 -0.00158 -0.00311 1.92820 A14 1.90881 0.00007 0.00280 0.00084 0.00362 1.91243 A15 1.86391 -0.00002 0.00001 -0.00020 -0.00019 1.86372 A16 2.45019 -0.00025 0.00031 -0.00491 -0.00482 2.44537 A17 1.91714 -0.00002 0.00449 0.00154 0.00609 1.92322 A18 2.01855 -0.00010 -0.00706 -0.00165 -0.00879 2.00976 A19 0.95854 0.00013 -0.00315 0.00379 0.00076 0.95930 A20 2.08315 0.00059 0.01588 0.00502 0.02070 2.10385 A21 1.17275 -0.00025 -0.02836 -0.00156 -0.02995 1.14280 A22 1.83123 0.00041 -0.00485 0.00597 0.00197 1.83320 A23 3.04168 0.00073 0.01273 0.00881 0.02146 3.06315 A24 4.62900 -0.00009 0.01579 0.02477 0.04088 4.66988 D1 -3.07397 0.00001 0.00010 0.00527 0.00538 -3.06859 D2 0.07053 -0.00009 0.00674 -0.00674 -0.00000 0.07053 D3 -0.94965 0.00008 0.00173 0.00587 0.00761 -0.94204 D4 2.19485 -0.00002 0.00837 -0.00615 0.00222 2.19708 D5 1.09866 0.00005 0.00095 0.00614 0.00709 1.10575 D6 -2.04003 -0.00005 0.00759 -0.00588 0.00171 -2.03832 D7 -3.06552 0.00011 -0.00007 0.00331 0.00317 -3.06235 D8 -0.92570 -0.00003 -0.00363 0.00077 -0.00287 -0.92856 D9 1.11722 -0.00012 -0.00278 0.00038 -0.00240 1.11482 D10 0.07312 0.00021 -0.00679 0.01547 0.00862 0.08174 D11 2.21295 0.00007 -0.01034 0.01293 0.00258 2.21553 D12 -2.02732 -0.00002 -0.00950 0.01254 0.00304 -2.02427 D13 -3.04175 -0.00003 0.00046 -0.00444 -0.00391 -3.04566 D14 -3.02483 -0.00002 -0.00602 0.00839 0.00220 -3.02263 D15 0.10290 -0.00013 0.00743 -0.01706 -0.00956 0.09334 D16 0.11981 -0.00013 0.00095 -0.00422 -0.00345 0.11637 D17 -0.34339 -0.00007 0.00260 -0.00014 0.00254 -0.34085 D18 -2.47883 0.00008 0.00517 0.00266 0.00785 -2.47098 D19 1.75577 0.00014 0.00438 0.00334 0.00774 1.76351 D20 0.30662 -0.00000 0.00072 -0.00599 -0.00530 0.30131 D21 1.96080 0.00009 -0.01507 -0.03076 -0.04619 1.91461 D22 0.30592 -0.00006 0.01065 -0.03525 -0.02402 0.28189 D23 -0.14638 0.00007 -0.00408 0.01069 0.00656 -0.13982 Item Value Threshold Converged? Maximum Force 0.001475 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.068481 0.001800 NO RMS Displacement 0.013797 0.001200 NO Predicted change in Energy=-5.269200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038433 -0.066379 -0.086830 2 6 0 0.035585 -0.091758 1.422725 3 6 0 1.368938 0.055584 2.114440 4 1 0 1.252533 -0.057418 3.190107 5 1 0 2.077214 -0.681583 1.726839 6 1 0 1.786657 1.042079 1.892608 7 8 0 -1.002502 -0.223106 2.043667 8 1 0 -0.980066 -0.106435 -0.467118 9 1 0 0.539851 0.834540 -0.450106 10 1 0 0.606908 -0.919987 -0.467385 11 8 0 -0.501208 0.053970 4.931920 12 1 0 -0.800897 -0.746049 5.376537 13 1 0 -0.838457 -0.020689 4.024922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509771 0.000000 3 C 2.575017 1.509308 0.000000 4 H 3.494630 2.146109 1.087833 0.000000 5 H 2.797231 2.146771 1.093300 1.791880 0.000000 6 H 2.864113 2.138371 1.094015 1.782606 1.755823 7 O 2.376369 1.216736 2.388808 2.535145 3.129733 8 H 1.087917 2.145524 3.494069 4.285114 3.806731 9 H 1.093180 2.149374 2.805540 3.815057 3.066138 10 H 1.093907 2.141236 2.863259 3.812888 2.652029 11 O 5.049114 3.553003 3.381663 2.474253 4.178736 12 H 5.569094 4.093950 3.999010 3.077542 4.648437 13 H 4.204466 2.745985 2.920334 2.251778 3.770822 6 7 8 9 10 6 H 0.000000 7 O 3.066418 0.000000 8 H 3.813417 2.513595 0.000000 9 H 2.661937 3.117109 1.787700 0.000000 10 H 3.288020 3.062879 1.783355 1.755892 0.000000 11 O 3.930408 2.944498 5.422605 5.537083 5.597232 12 H 4.693677 3.379664 5.881285 6.184305 6.013618 13 H 3.545062 1.998313 4.495090 4.759940 4.804024 11 12 13 11 O 0.000000 12 H 0.963083 0.000000 13 H 0.970544 1.534412 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.238479 -0.320788 -0.037445 2 6 0 0.747203 -0.091665 0.017409 3 6 0 0.272750 1.341049 0.032671 4 1 0 -0.807613 1.381373 0.153380 5 1 0 0.768228 1.892782 0.836037 6 1 0 0.555140 1.827661 -0.905591 7 8 0 -0.028512 -1.028654 0.045060 8 1 0 2.454479 -1.383985 -0.118196 9 1 0 2.673874 0.216321 -0.884195 10 1 0 2.705340 0.081721 0.866248 11 8 0 -2.803068 -0.056265 -0.117323 12 1 0 -3.287397 -0.371381 0.653168 13 1 0 -1.959994 -0.536712 -0.098555 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2075104 2.1587389 1.7961454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.9302046454 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 175.9174795334 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.75D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001002 0.000050 0.001067 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704142266 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023397 -0.000291879 0.000037566 2 6 -0.000440931 0.000308993 -0.000173196 3 6 -0.000619998 -0.000268804 -0.000098614 4 1 0.000873909 0.000324891 0.000208679 5 1 0.000000146 -0.000002129 -0.000052227 6 1 -0.000073851 0.000049353 -0.000027775 7 8 0.000848348 0.000477335 0.001441886 8 1 0.000035492 0.000019419 0.000033668 9 1 -0.000012581 0.000014814 0.000075724 10 1 0.000012801 -0.000010286 -0.000038534 11 8 0.000492652 -0.001094744 0.001144898 12 1 -0.000149727 0.001024919 0.000015886 13 1 -0.000989655 -0.000551881 -0.002567960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567960 RMS 0.000651199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469224 RMS 0.000340109 Search for a local minimum. Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.60D-05 DEPred=-5.27D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 2.8947D+00 2.7752D-01 Trust test= 1.44D+00 RLast= 9.25D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00228 0.00249 0.00480 0.01136 0.01252 Eigenvalues --- 0.01760 0.03165 0.05390 0.06796 0.07036 Eigenvalues --- 0.07234 0.07490 0.09214 0.11258 0.11730 Eigenvalues --- 0.12283 0.16024 0.16091 0.16170 0.18261 Eigenvalues --- 0.22079 0.25211 0.27931 0.29661 0.34343 Eigenvalues --- 0.34809 0.34813 0.34815 0.34815 0.34923 Eigenvalues --- 0.48269 0.55798 0.80241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-1.28330160D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.78107 -0.23558 -0.54549 Iteration 1 RMS(Cart)= 0.01504072 RMS(Int)= 0.00053361 Iteration 2 RMS(Cart)= 0.00019482 RMS(Int)= 0.00049003 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00049003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85305 -0.00011 0.00035 0.00010 0.00045 2.85350 R2 2.05587 -0.00005 0.00012 -0.00011 0.00001 2.05588 R3 2.06581 -0.00002 -0.00016 -0.00006 -0.00022 2.06559 R4 2.06718 0.00003 0.00027 -0.00003 0.00024 2.06743 R5 2.85218 -0.00025 -0.00045 0.00005 -0.00032 2.85186 R6 2.29930 -0.00057 -0.00011 0.00010 0.00008 2.29938 R7 2.05571 0.00017 -0.00135 0.00051 -0.00086 2.05484 R8 2.06604 0.00002 0.00044 -0.00004 0.00041 2.06644 R9 2.06739 0.00002 -0.00089 0.00014 -0.00074 2.06664 R10 4.67566 0.00032 0.03081 -0.01027 0.02047 4.69613 R11 5.56429 -0.00011 -0.01049 -0.01773 -0.02990 5.53439 R12 3.77626 -0.00133 -0.02813 -0.01868 -0.04514 3.73112 R13 1.81996 -0.00080 0.00087 -0.00066 0.00021 1.82017 R14 1.83406 0.00147 -0.00696 0.00576 0.00044 1.83451 A1 1.92530 -0.00002 0.00154 -0.00050 0.00104 1.92633 A2 1.92515 -0.00012 0.00161 -0.00102 0.00059 1.92574 A3 1.91314 0.00008 -0.00236 0.00100 -0.00136 1.91178 A4 1.92154 0.00003 0.00070 -0.00029 0.00040 1.92194 A5 1.91365 0.00000 -0.00115 0.00045 -0.00070 1.91295 A6 1.86410 0.00003 -0.00043 0.00040 -0.00003 1.86407 A7 2.04309 -0.00002 -0.00093 -0.00047 -0.00143 2.04165 A8 2.11027 0.00007 0.00007 -0.00018 -0.00014 2.11013 A9 2.12983 -0.00005 0.00086 0.00066 0.00157 2.13140 A10 1.92677 0.00031 -0.00287 0.00356 0.00065 1.92742 A11 1.92198 -0.00004 -0.00132 -0.00055 -0.00185 1.92013 A12 1.90965 -0.00022 0.00327 -0.00216 0.00107 1.91072 A13 1.92820 -0.00009 -0.00360 0.00066 -0.00285 1.92535 A14 1.91243 -0.00002 0.00492 -0.00150 0.00332 1.91575 A15 1.86372 0.00005 -0.00014 -0.00019 -0.00033 1.86339 A16 2.44537 -0.00045 -0.00353 -0.00567 -0.00961 2.43576 A17 1.92322 0.00021 0.00811 -0.00089 0.00735 1.93057 A18 2.00976 0.00053 -0.01215 0.00470 -0.00756 2.00221 A19 0.95930 -0.00001 -0.00176 0.00499 0.00342 0.96272 A20 2.10385 0.00063 0.02804 -0.00029 0.02733 2.13118 A21 1.14280 0.00041 -0.04460 0.01448 -0.02984 1.11296 A22 1.83320 -0.00016 -0.00209 0.00140 0.00108 1.83428 A23 3.06315 0.00062 0.02628 0.00471 0.03076 3.09390 A24 4.66988 -0.00018 0.04374 -0.01423 0.03019 4.70007 D1 -3.06859 0.00000 0.00428 -0.00326 0.00102 -3.06757 D2 0.07053 0.00005 0.00504 0.00066 0.00570 0.07622 D3 -0.94204 -0.00005 0.00724 -0.00463 0.00261 -0.93943 D4 2.19708 0.00000 0.00800 -0.00071 0.00729 2.20436 D5 1.10575 -0.00004 0.00625 -0.00415 0.00211 1.10786 D6 -2.03832 0.00001 0.00701 -0.00022 0.00679 -2.03153 D7 -3.06235 0.00007 0.00242 0.00337 0.00559 -3.05676 D8 -0.92856 0.00013 -0.00495 0.00620 0.00121 -0.92736 D9 1.11482 0.00004 -0.00396 0.00437 0.00037 1.11518 D10 0.08174 0.00002 0.00166 -0.00061 0.00085 0.08259 D11 2.21553 0.00008 -0.00572 0.00222 -0.00353 2.21200 D12 -2.02427 -0.00001 -0.00472 0.00039 -0.00437 -2.02865 D13 -3.04566 -0.00003 -0.00271 -0.00842 -0.01104 -3.05669 D14 -3.02263 -0.00016 -0.00278 -0.00994 -0.01311 -3.03574 D15 0.09334 0.00002 -0.00191 -0.00429 -0.00612 0.08722 D16 0.11637 -0.00011 -0.00199 -0.00581 -0.00819 0.10818 D17 -0.34085 0.00015 0.00393 0.01176 0.01579 -0.32506 D18 -2.47098 0.00005 0.01000 0.00962 0.01959 -2.45139 D19 1.76351 0.00006 0.00932 0.01037 0.01968 1.78318 D20 0.30131 -0.00019 -0.00360 -0.01123 -0.01485 0.28646 D21 1.91461 -0.00000 -0.04734 0.00301 -0.04504 1.86958 D22 0.28189 0.00022 -0.01080 -0.00699 -0.01670 0.26519 D23 -0.13982 -0.00003 0.00207 0.00496 0.00700 -0.13283 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.069319 0.001800 NO RMS Displacement 0.015027 0.001200 NO Predicted change in Energy=-5.999143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034309 -0.068414 -0.080656 2 6 0 0.037391 -0.085676 1.429252 3 6 0 1.374554 0.063078 2.112892 4 1 0 1.265352 -0.049211 3.188926 5 1 0 2.078492 -0.677560 1.723403 6 1 0 1.793443 1.047112 1.884382 7 8 0 -0.998022 -0.216659 2.054803 8 1 0 -0.985419 -0.107596 -0.457749 9 1 0 0.538070 0.828028 -0.451343 10 1 0 0.598265 -0.926813 -0.457509 11 8 0 -0.505409 0.042722 4.930075 12 1 0 -0.837579 -0.750009 5.364798 13 1 0 -0.810456 -0.026234 4.011052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510009 0.000000 3 C 2.573946 1.509137 0.000000 4 H 3.493709 2.146083 1.087375 0.000000 5 H 2.793630 2.145448 1.093515 1.789909 0.000000 6 H 2.863621 2.138708 1.093621 1.783996 1.755466 7 O 2.376524 1.216779 2.389717 2.537151 3.128449 8 H 1.087925 2.146484 3.493823 4.285746 3.803924 9 H 1.093065 2.149923 2.803596 3.814452 3.060918 10 H 1.094036 2.140552 2.861725 3.809420 2.647561 11 O 5.040940 3.544980 3.386916 2.485085 4.180682 12 H 5.556773 4.086005 4.016160 3.106100 4.665670 13 H 4.178215 2.718101 2.895732 2.232801 3.742137 6 7 8 9 10 6 H 0.000000 7 O 3.068948 0.000000 8 H 3.813267 2.514949 0.000000 9 H 2.660747 3.119570 1.787862 0.000000 10 H 3.287748 3.060092 1.783024 1.755884 0.000000 11 O 3.945855 2.928675 5.411253 5.537618 5.584279 12 H 4.718603 3.356527 5.859744 6.181432 5.999348 13 H 3.529177 1.974425 4.472965 4.739331 4.771120 11 12 13 11 O 0.000000 12 H 0.963194 0.000000 13 H 0.970779 1.535322 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233641 -0.331330 -0.031801 2 6 0 0.743518 -0.091284 0.013367 3 6 0 0.281695 1.345357 0.030017 4 1 0 -0.797992 1.395677 0.148876 5 1 0 0.778374 1.888815 0.838558 6 1 0 0.574044 1.833197 -0.904088 7 8 0 -0.039035 -1.022727 0.037333 8 1 0 2.443420 -1.395542 -0.115621 9 1 0 2.679874 0.207155 -0.871861 10 1 0 2.695539 0.063302 0.878050 11 8 0 -2.799066 -0.054655 -0.111678 12 1 0 -3.281173 -0.402798 0.646024 13 1 0 -1.940397 -0.507214 -0.094672 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2007815 2.1665146 1.8006305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.0581605437 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.0454179882 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.73D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000934 0.000163 0.001451 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704215736 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012617 -0.000284983 0.000127758 2 6 -0.000412172 -0.000072407 -0.000826460 3 6 -0.000618308 -0.000731341 -0.000307026 4 1 0.000893452 0.000539304 0.000539468 5 1 -0.000050629 0.000099748 -0.000069657 6 1 -0.000054612 0.000252472 0.000103157 7 8 0.001127792 0.000618275 0.001476934 8 1 0.000021887 0.000056950 0.000105638 9 1 -0.000004056 0.000060499 0.000045917 10 1 -0.000012940 0.000045445 -0.000020395 11 8 0.000796883 -0.001089429 0.001386648 12 1 -0.000075154 0.001148423 -0.000175303 13 1 -0.001624759 -0.000642956 -0.002386678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386678 RMS 0.000736422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662132 RMS 0.000406761 Search for a local minimum. Step number 11 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -7.35D-05 DEPred=-6.00D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.8947D+00 3.1892D-01 Trust test= 1.22D+00 RLast= 1.06D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00240 0.00479 0.00936 0.01142 Eigenvalues --- 0.01496 0.03199 0.05376 0.06761 0.07030 Eigenvalues --- 0.07240 0.07472 0.09170 0.11258 0.11965 Eigenvalues --- 0.13068 0.16055 0.16101 0.16183 0.18280 Eigenvalues --- 0.22854 0.25423 0.27918 0.29833 0.34399 Eigenvalues --- 0.34812 0.34813 0.34815 0.34826 0.35176 Eigenvalues --- 0.48068 0.50341 0.80454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.38723288D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.41806 -1.57269 0.20905 -0.05442 Iteration 1 RMS(Cart)= 0.01858250 RMS(Int)= 0.00051751 Iteration 2 RMS(Cart)= 0.00029441 RMS(Int)= 0.00037738 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00037738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85350 -0.00026 0.00030 0.00019 0.00049 2.85400 R2 2.05588 -0.00006 0.00000 -0.00009 -0.00008 2.05580 R3 2.06559 0.00003 -0.00029 0.00021 -0.00008 2.06551 R4 2.06743 -0.00004 0.00035 -0.00024 0.00011 2.06753 R5 2.85186 -0.00028 -0.00062 0.00006 -0.00051 2.85134 R6 2.29938 -0.00048 -0.00028 0.00012 -0.00018 2.29920 R7 2.05484 0.00036 -0.00104 0.00078 -0.00020 2.05464 R8 2.06644 -0.00008 0.00058 -0.00019 0.00038 2.06683 R9 2.06664 0.00018 -0.00098 0.00062 -0.00036 2.06629 R10 4.69613 0.00030 0.02750 -0.01160 0.01595 4.71208 R11 5.53439 0.00001 -0.03984 -0.02021 -0.06123 5.47316 R12 3.73112 -0.00112 -0.05960 -0.01636 -0.07488 3.65625 R13 1.82017 -0.00100 -0.00051 -0.00060 -0.00111 1.81907 R14 1.83451 0.00166 0.00003 0.00157 0.00269 1.83720 A1 1.92633 -0.00013 0.00134 -0.00054 0.00080 1.92714 A2 1.92574 -0.00009 0.00062 0.00016 0.00078 1.92652 A3 1.91178 0.00011 -0.00170 0.00027 -0.00142 1.91036 A4 1.92194 0.00005 0.00058 -0.00046 0.00012 1.92206 A5 1.91295 0.00005 -0.00089 0.00052 -0.00036 1.91258 A6 1.86407 0.00002 -0.00003 0.00006 0.00003 1.86411 A7 2.04165 0.00020 -0.00194 -0.00079 -0.00269 2.03896 A8 2.11013 0.00005 -0.00024 -0.00019 -0.00039 2.10974 A9 2.13140 -0.00025 0.00218 0.00101 0.00308 2.13448 A10 1.92742 0.00034 0.00094 0.00335 0.00430 1.93173 A11 1.92013 -0.00004 -0.00232 -0.00061 -0.00299 1.91714 A12 1.91072 -0.00019 0.00115 -0.00136 -0.00018 1.91055 A13 1.92535 -0.00002 -0.00367 0.00143 -0.00196 1.92339 A14 1.91575 -0.00018 0.00436 -0.00239 0.00167 1.91742 A15 1.86339 0.00008 -0.00043 -0.00060 -0.00104 1.86235 A16 2.43576 -0.00035 -0.01286 -0.00606 -0.01933 2.41643 A17 1.93057 0.00037 0.00981 -0.00081 0.00911 1.93968 A18 2.00221 0.00109 -0.00989 0.00805 -0.00221 1.99999 A19 0.96272 -0.00008 0.00450 0.00559 0.01007 0.97280 A20 2.13118 0.00067 0.03674 0.00035 0.03684 2.16802 A21 1.11296 0.00117 -0.03980 0.02042 -0.01883 1.09413 A22 1.83428 -0.00046 0.00086 -0.00134 0.00084 1.83512 A23 3.09390 0.00059 0.04125 0.00593 0.04691 3.14081 A24 4.70007 -0.00024 0.03767 -0.02776 0.01048 4.71055 D1 -3.06757 0.00007 0.00062 0.00616 0.00676 -3.06081 D2 0.07622 0.00003 0.00858 -0.00624 0.00237 0.07859 D3 -0.93943 -0.00002 0.00265 0.00534 0.00797 -0.93146 D4 2.20436 -0.00006 0.01062 -0.00706 0.00358 2.20794 D5 1.10786 0.00002 0.00196 0.00567 0.00762 1.11547 D6 -2.03153 -0.00002 0.00992 -0.00672 0.00322 -2.02831 D7 -3.05676 -0.00005 0.00743 -0.00757 -0.00061 -3.05738 D8 -0.92736 0.00012 0.00188 -0.00397 -0.00223 -0.92959 D9 1.11518 0.00009 0.00068 -0.00586 -0.00533 1.10985 D10 0.08259 -0.00001 -0.00063 0.00499 0.00384 0.08644 D11 2.21200 0.00016 -0.00618 0.00859 0.00222 2.21422 D12 -2.02865 0.00012 -0.00738 0.00670 -0.00088 -2.02952 D13 -3.05669 0.00005 -0.01501 0.00207 -0.01326 -3.06995 D14 -3.03574 -0.00003 -0.01937 -0.00555 -0.02530 -3.06103 D15 0.08722 0.00001 -0.00665 -0.01098 -0.01789 0.06933 D16 0.10818 -0.00007 -0.01101 -0.01859 -0.02993 0.07825 D17 -0.32506 0.00019 0.02219 0.01119 0.03328 -0.29179 D18 -2.45139 0.00002 0.02695 0.00877 0.03549 -2.41590 D19 1.78318 0.00005 0.02704 0.01009 0.03692 1.82011 D20 0.28646 -0.00023 -0.02018 -0.01303 -0.03306 0.25340 D21 1.86958 0.00002 -0.05785 0.01473 -0.04354 1.82603 D22 0.26519 0.00021 -0.01917 0.00411 -0.01437 0.25082 D23 -0.13283 -0.00002 0.00860 0.00917 0.01808 -0.11475 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.064884 0.001800 NO RMS Displacement 0.018635 0.001200 NO Predicted change in Energy=-7.043973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029491 -0.071051 -0.070772 2 6 0 0.039782 -0.079695 1.439438 3 6 0 1.381876 0.072082 2.112064 4 1 0 1.285138 -0.032342 3.189976 5 1 0 2.079472 -0.674217 1.721400 6 1 0 1.802021 1.052127 1.870020 7 8 0 -0.993421 -0.201724 2.070243 8 1 0 -0.991984 -0.104653 -0.443524 9 1 0 0.539094 0.818509 -0.449830 10 1 0 0.584695 -0.936805 -0.443941 11 8 0 -0.512486 0.029292 4.916947 12 1 0 -0.871914 -0.750418 5.352237 13 1 0 -0.788773 -0.048336 3.988068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510270 0.000000 3 C 2.571810 1.508867 0.000000 4 H 3.494370 2.148845 1.087270 0.000000 5 H 2.788926 2.143197 1.093718 1.788766 0.000000 6 H 2.858333 2.138202 1.093433 1.784804 1.754802 7 O 2.376420 1.216682 2.391392 2.544469 3.128517 8 H 1.087881 2.147257 3.492489 4.288687 3.800677 9 H 1.093022 2.150678 2.798345 3.811655 3.052087 10 H 1.094091 2.139786 2.861209 3.809728 2.644242 11 O 5.018082 3.522775 3.384938 2.493527 4.174289 12 H 5.539233 4.073212 4.031724 3.137496 4.679686 13 H 4.140561 2.680112 2.871517 2.222231 3.708954 6 7 8 9 10 6 H 0.000000 7 O 3.070298 0.000000 8 H 3.807505 2.515642 0.000000 9 H 2.651653 3.120937 1.787867 0.000000 10 H 3.285141 3.058091 1.782805 1.755916 0.000000 11 O 3.960668 2.896271 5.383541 5.525484 5.556642 12 H 4.746044 3.329762 5.832862 6.173853 5.979309 13 H 3.522692 1.934802 4.436606 4.712705 4.724246 11 12 13 11 O 0.000000 12 H 0.962609 0.000000 13 H 0.972202 1.536487 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.224267 -0.345511 -0.022986 2 6 0 0.736036 -0.090725 0.011169 3 6 0 0.292281 1.351345 0.025126 4 1 0 -0.787236 1.419839 0.135167 5 1 0 0.789615 1.884966 0.840066 6 1 0 0.602518 1.837074 -0.904076 7 8 0 -0.055524 -1.014620 0.024125 8 1 0 2.424929 -1.410953 -0.112727 9 1 0 2.684042 0.195112 -0.854269 10 1 0 2.680728 0.037607 0.894565 11 8 0 -2.784652 -0.053489 -0.104231 12 1 0 -3.275043 -0.425099 0.636065 13 1 0 -1.913655 -0.484321 -0.073799 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1879138 2.1867221 1.8131896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.3524685573 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.3396939706 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.70D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000739 0.000305 0.002051 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704315263 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006063 -0.000521423 0.000206528 2 6 -0.000283478 0.000811090 -0.001550521 3 6 -0.000377612 -0.001343941 -0.000352091 4 1 0.000655684 0.000618777 0.000580424 5 1 -0.000003222 0.000178297 0.000021999 6 1 -0.000127886 0.000363158 0.000174272 7 8 0.001246337 0.000127636 0.001416890 8 1 -0.000016365 0.000043209 0.000150522 9 1 -0.000008527 0.000056723 0.000104749 10 1 -0.000034048 0.000065838 -0.000091686 11 8 0.001046822 -0.000845877 0.000679222 12 1 -0.000215209 0.000727913 0.000082243 13 1 -0.001888559 -0.000281400 -0.001422551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888559 RMS 0.000698818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744833 RMS 0.000421073 Search for a local minimum. Step number 12 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -9.95D-05 DEPred=-7.04D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.8947D+00 4.6278D-01 Trust test= 1.41D+00 RLast= 1.54D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00237 0.00422 0.00668 0.01213 Eigenvalues --- 0.01619 0.03294 0.05351 0.06732 0.07024 Eigenvalues --- 0.07246 0.07442 0.09270 0.11285 0.11978 Eigenvalues --- 0.13516 0.16058 0.16111 0.16290 0.18590 Eigenvalues --- 0.23715 0.26268 0.27906 0.30204 0.34385 Eigenvalues --- 0.34812 0.34813 0.34817 0.34829 0.35334 Eigenvalues --- 0.44452 0.48867 0.80558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.10802568D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71306 0.34712 -2.00000 0.41713 0.52269 Iteration 1 RMS(Cart)= 0.01774511 RMS(Int)= 0.00074512 Iteration 2 RMS(Cart)= 0.00030532 RMS(Int)= 0.00065090 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00065090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 -0.00037 0.00019 0.00023 0.00042 2.85442 R2 2.05580 -0.00004 -0.00019 0.00014 -0.00004 2.05575 R3 2.06551 0.00001 -0.00011 0.00007 -0.00004 2.06548 R4 2.06753 -0.00004 0.00005 -0.00019 -0.00014 2.06739 R5 2.85134 -0.00026 -0.00037 -0.00002 -0.00051 2.85083 R6 2.29920 -0.00013 -0.00026 0.00114 0.00058 2.29977 R7 2.05464 0.00037 0.00050 -0.00010 0.00060 2.05524 R8 2.06683 -0.00013 0.00025 -0.00028 -0.00003 2.06680 R9 2.06629 0.00024 -0.00005 0.00051 0.00046 2.06674 R10 4.71208 0.00026 -0.00024 0.00345 0.00355 4.71564 R11 5.47316 0.00002 -0.06235 -0.01441 -0.07507 5.39809 R12 3.65625 -0.00058 -0.06836 -0.00850 -0.07874 3.57751 R13 1.81907 -0.00047 -0.00214 0.00184 -0.00030 1.81877 R14 1.83720 0.00127 0.00913 -0.00381 0.00351 1.84070 A1 1.92714 -0.00023 -0.00003 -0.00054 -0.00057 1.92657 A2 1.92652 -0.00017 -0.00068 0.00036 -0.00031 1.92620 A3 1.91036 0.00026 0.00019 0.00069 0.00089 1.91125 A4 1.92206 0.00010 -0.00020 -0.00003 -0.00023 1.92183 A5 1.91258 0.00004 0.00028 -0.00013 0.00015 1.91273 A6 1.86411 0.00002 0.00045 -0.00033 0.00011 1.86422 A7 2.03896 0.00053 -0.00240 0.00102 -0.00115 2.03781 A8 2.10974 -0.00002 -0.00054 -0.00010 -0.00041 2.10933 A9 2.13448 -0.00052 0.00293 -0.00092 0.00157 2.13605 A10 1.93173 0.00021 0.00676 -0.00067 0.00616 1.93789 A11 1.91714 0.00011 -0.00247 0.00220 -0.00054 1.91660 A12 1.91055 -0.00018 -0.00269 -0.00038 -0.00282 1.90773 A13 1.92339 -0.00002 -0.00038 0.00068 0.00079 1.92417 A14 1.91742 -0.00022 -0.00069 -0.00188 -0.00307 1.91435 A15 1.86235 0.00009 -0.00091 0.00008 -0.00085 1.86150 A16 2.41643 -0.00002 -0.01967 -0.00286 -0.02249 2.39393 A17 1.93968 0.00056 0.00535 0.00335 0.00855 1.94823 A18 1.99999 0.00158 0.00373 0.00673 0.00992 2.00991 A19 0.97280 -0.00020 0.01235 0.00113 0.01304 0.98583 A20 2.16802 0.00074 0.02441 0.01012 0.03517 2.20318 A21 1.09413 0.00174 0.00341 0.00758 0.01072 1.10485 A22 1.83512 -0.00046 0.00337 -0.00166 -0.00046 1.83467 A23 3.14081 0.00053 0.03677 0.01125 0.04820 3.18902 A24 4.71055 -0.00023 -0.01025 -0.00078 -0.01155 4.69900 D1 -3.06081 0.00002 0.00077 -0.00034 0.00037 -3.06044 D2 0.07859 0.00011 0.00290 0.00047 0.00343 0.08202 D3 -0.93146 -0.00012 0.00006 -0.00050 -0.00051 -0.93197 D4 2.20794 -0.00002 0.00219 0.00031 0.00255 2.21049 D5 1.11547 -0.00004 0.00032 -0.00027 -0.00002 1.11546 D6 -2.02831 0.00005 0.00245 0.00053 0.00304 -2.02527 D7 -3.05738 -0.00002 0.00256 0.00382 0.00566 -3.05171 D8 -0.92959 0.00016 0.00498 0.00570 0.01038 -0.91921 D9 1.10985 0.00023 0.00084 0.00684 0.00740 1.11725 D10 0.08644 -0.00011 0.00040 0.00300 0.00256 0.08900 D11 2.21422 0.00007 0.00282 0.00488 0.00728 2.22150 D12 -2.02952 0.00014 -0.00132 0.00602 0.00429 -2.02523 D13 -3.06995 -0.00004 -0.01781 -0.00339 -0.02195 -3.09190 D14 -3.06103 0.00009 -0.02969 -0.00451 -0.03451 -3.09555 D15 0.06933 0.00006 -0.01558 -0.00253 -0.01872 0.05061 D16 0.07825 0.00018 -0.02746 -0.00366 -0.03128 0.04697 D17 -0.29179 0.00017 0.03622 -0.00031 0.03530 -0.25648 D18 -2.41590 -0.00009 0.03499 -0.00309 0.03132 -2.38458 D19 1.82011 -0.00007 0.03678 -0.00246 0.03374 1.85384 D20 0.25340 -0.00016 -0.03485 -0.00057 -0.03484 0.21856 D21 1.82603 0.00007 -0.02460 0.00021 -0.02329 1.80274 D22 0.25082 -0.00013 -0.01301 0.00246 -0.01231 0.23851 D23 -0.11475 -0.00003 0.01706 0.00134 0.01913 -0.09562 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.043881 0.001800 NO RMS Displacement 0.017813 0.001200 NO Predicted change in Energy=-4.767479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025288 -0.074987 -0.061079 2 6 0 0.042888 -0.068270 1.449296 3 6 0 1.389968 0.079381 2.112197 4 1 0 1.306298 -0.017863 3.192189 5 1 0 2.081676 -0.670060 1.717147 6 1 0 1.810875 1.057288 1.861880 7 8 0 -0.988366 -0.178570 2.086015 8 1 0 -0.998436 -0.103614 -0.427966 9 1 0 0.539899 0.806779 -0.451363 10 1 0 0.571358 -0.948710 -0.428893 11 8 0 -0.516043 0.014487 4.896620 12 1 0 -0.893291 -0.751538 5.340691 13 1 0 -0.789122 -0.071557 3.965593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510493 0.000000 3 C 2.570858 1.508596 0.000000 4 H 3.496857 2.153235 1.087585 0.000000 5 H 2.782971 2.142557 1.093703 1.789503 0.000000 6 H 2.857996 2.136091 1.093674 1.783331 1.754426 7 O 2.376602 1.216988 2.392425 2.552436 3.130939 8 H 1.087859 2.147026 3.491474 4.292398 3.795979 9 H 1.093004 2.150636 2.797063 3.813512 3.043117 10 H 1.094016 2.140572 2.860809 3.810361 2.638976 11 O 4.987969 3.493322 3.374923 2.495407 4.162427 12 H 5.520927 4.060325 4.040653 3.161097 4.689045 13 H 4.108207 2.650283 2.864663 2.234238 3.695294 6 7 8 9 10 6 H 0.000000 7 O 3.068115 0.000000 8 H 3.805696 2.515118 0.000000 9 H 2.651269 3.121665 1.787691 0.000000 10 H 3.287563 3.057877 1.782818 1.755915 0.000000 11 O 3.963790 2.856548 5.347698 5.508509 5.520080 12 H 4.763034 3.306093 5.805882 6.166869 5.955852 13 H 3.529856 1.893136 4.398659 4.695452 4.683141 11 12 13 11 O 0.000000 12 H 0.962450 0.000000 13 H 0.974058 1.537570 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213979 -0.359200 -0.009991 2 6 0 0.727860 -0.089380 0.005364 3 6 0 0.300323 1.357299 0.019344 4 1 0 -0.779007 1.444385 0.120858 5 1 0 0.801083 1.883966 0.836685 6 1 0 0.623141 1.838699 -0.908107 7 8 0 -0.072907 -1.005802 0.007131 8 1 0 2.404413 -1.426315 -0.101839 9 1 0 2.689898 0.179744 -0.833215 10 1 0 2.662822 0.015271 0.914770 11 8 0 -2.763852 -0.052688 -0.094127 12 1 0 -3.269168 -0.435000 0.630306 13 1 0 -1.892084 -0.485142 -0.051783 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1745340 2.2132242 1.8300072 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.7053017380 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.6924963202 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.63D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000237 0.000309 0.001916 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704412224 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166100 -0.000164665 0.000372090 2 6 -0.000314559 0.000155716 -0.001384474 3 6 -0.000022394 -0.000800854 -0.000244435 4 1 0.000128641 0.000384536 0.000302239 5 1 -0.000015878 0.000164738 0.000086533 6 1 -0.000082667 0.000290015 0.000102888 7 8 0.001351862 0.000020005 0.000514140 8 1 -0.000024486 0.000025560 0.000113947 9 1 0.000007084 0.000053119 0.000060932 10 1 -0.000025010 0.000025734 0.000013580 11 8 0.000733746 -0.001202372 0.000036448 12 1 -0.000162820 0.000674352 0.000349981 13 1 -0.001407418 0.000374115 -0.000323869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407418 RMS 0.000512818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514197 RMS 0.000368888 Search for a local minimum. Step number 13 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.70D-05 DEPred=-4.77D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.8947D+00 4.7926D-01 Trust test= 2.03D+00 RLast= 1.60D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00238 0.00385 0.00585 0.01231 Eigenvalues --- 0.01685 0.03372 0.05182 0.06728 0.07017 Eigenvalues --- 0.07242 0.07427 0.09694 0.11318 0.11912 Eigenvalues --- 0.12155 0.16066 0.16122 0.16161 0.19185 Eigenvalues --- 0.22641 0.25851 0.27913 0.29495 0.34044 Eigenvalues --- 0.34810 0.34813 0.34816 0.34832 0.34898 Eigenvalues --- 0.43702 0.48869 0.80516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-6.98122525D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23477 -1.99552 -0.16748 2.01775 -0.96916 RFO-DIIS coefs: -0.12037 Iteration 1 RMS(Cart)= 0.01008051 RMS(Int)= 0.00032499 Iteration 2 RMS(Cart)= 0.00011903 RMS(Int)= 0.00030558 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00030558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85442 -0.00056 0.00128 -0.00316 -0.00188 2.85253 R2 2.05575 -0.00002 0.00015 -0.00013 0.00002 2.05577 R3 2.06548 0.00002 0.00004 0.00002 0.00006 2.06554 R4 2.06739 -0.00004 -0.00033 0.00015 -0.00018 2.06721 R5 2.85083 -0.00024 0.00044 -0.00160 -0.00109 2.84974 R6 2.29977 -0.00037 0.00229 -0.00279 -0.00034 2.29943 R7 2.05524 0.00020 0.00012 0.00028 0.00031 2.05555 R8 2.06680 -0.00015 -0.00043 -0.00005 -0.00048 2.06632 R9 2.06674 0.00020 0.00066 0.00012 0.00078 2.06753 R10 4.71564 0.00017 -0.00179 0.00463 0.00267 4.71830 R11 5.39809 0.00008 -0.03487 0.00145 -0.03423 5.36386 R12 3.57751 0.00004 -0.03302 0.00053 -0.03159 3.54592 R13 1.81877 -0.00031 0.00398 -0.00525 -0.00127 1.81750 R14 1.84070 0.00063 -0.00002 0.00318 0.00402 1.84472 A1 1.92657 -0.00016 -0.00082 0.00015 -0.00067 1.92589 A2 1.92620 -0.00009 0.00035 -0.00108 -0.00074 1.92547 A3 1.91125 0.00006 0.00107 -0.00076 0.00032 1.91156 A4 1.92183 0.00008 -0.00036 0.00053 0.00016 1.92199 A5 1.91273 0.00007 -0.00003 0.00060 0.00057 1.91330 A6 1.86422 0.00005 -0.00016 0.00057 0.00041 1.86463 A7 2.03781 0.00061 0.00103 0.00105 0.00195 2.03976 A8 2.10933 -0.00018 0.00013 -0.00108 -0.00109 2.10824 A9 2.13605 -0.00043 -0.00115 0.00004 -0.00086 2.13519 A10 1.93789 -0.00011 0.00191 -0.00118 0.00069 1.93858 A11 1.91660 0.00013 0.00134 0.00094 0.00241 1.91901 A12 1.90773 -0.00002 -0.00089 -0.00149 -0.00252 1.90521 A13 1.92417 0.00000 0.00146 0.00027 0.00139 1.92556 A14 1.91435 -0.00005 -0.00375 0.00114 -0.00229 1.91206 A15 1.86150 0.00005 -0.00017 0.00038 0.00023 1.86173 A16 2.39393 0.00031 -0.00934 0.00039 -0.00887 2.38506 A17 1.94823 0.00058 0.00418 0.00183 0.00592 1.95416 A18 2.00991 0.00151 0.01020 0.00540 0.01607 2.02598 A19 0.98583 -0.00034 0.00557 -0.00171 0.00412 0.98995 A20 2.20318 0.00079 0.01520 0.00842 0.02341 2.22659 A21 1.10485 0.00148 0.01795 0.00530 0.02289 1.12775 A22 1.83467 -0.00001 -0.00086 0.00409 0.00369 1.83836 A23 3.18902 0.00045 0.02077 0.00671 0.02753 3.21655 A24 4.69900 -0.00015 -0.00311 -0.00245 -0.00556 4.69344 D1 -3.06044 0.00003 0.00025 0.00211 0.00239 -3.05805 D2 0.08202 0.00004 -0.00174 0.00197 0.00020 0.08222 D3 -0.93197 -0.00004 -0.00054 0.00216 0.00165 -0.93032 D4 2.21049 -0.00003 -0.00253 0.00202 -0.00053 2.20996 D5 1.11546 0.00001 0.00011 0.00176 0.00190 1.11736 D6 -2.02527 0.00002 -0.00188 0.00163 -0.00028 -2.02555 D7 -3.05171 0.00001 0.00572 0.00288 0.00908 -3.04263 D8 -0.91921 0.00003 0.00968 0.00307 0.01295 -0.90626 D9 1.11725 0.00015 0.00978 0.00320 0.01315 1.13040 D10 0.08900 0.00000 0.00772 0.00302 0.01130 0.10030 D11 2.22150 0.00002 0.01168 0.00321 0.01517 2.23667 D12 -2.02523 0.00014 0.01178 0.00334 0.01537 -2.00985 D13 -3.09190 -0.00005 -0.01095 -0.00098 -0.01154 -3.10344 D14 -3.09555 0.00030 -0.00980 0.00072 -0.00874 -3.10429 D15 0.05061 -0.00004 -0.01302 -0.00112 -0.01385 0.03676 D16 0.04697 0.00031 -0.01186 0.00058 -0.01105 0.03592 D17 -0.25648 -0.00002 0.00681 -0.00423 0.00292 -0.25356 D18 -2.38458 -0.00011 0.00290 -0.00481 -0.00156 -2.38614 D19 1.85384 -0.00015 0.00446 -0.00611 -0.00129 1.85255 D20 0.21856 -0.00000 -0.00974 0.00295 -0.00714 0.21142 D21 1.80274 0.00015 -0.00663 0.00540 -0.00158 1.80117 D22 0.23851 -0.00053 -0.01318 0.00029 -0.01229 0.22623 D23 -0.09562 0.00002 0.00985 -0.00032 0.00909 -0.08653 Item Value Threshold Converged? Maximum Force 0.001514 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.029336 0.001800 NO RMS Displacement 0.010081 0.001200 NO Predicted change in Energy=-2.116500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023083 -0.078269 -0.056964 2 6 0 0.047818 -0.064801 1.452270 3 6 0 1.396672 0.081452 2.110541 4 1 0 1.317772 -0.019878 3.190681 5 1 0 2.090424 -0.662225 1.708944 6 1 0 1.811895 1.063260 1.864229 7 8 0 -0.981533 -0.166793 2.093093 8 1 0 -1.002752 -0.102913 -0.418230 9 1 0 0.540211 0.799521 -0.452931 10 1 0 0.562914 -0.956218 -0.423641 11 8 0 -0.513672 0.002807 4.887562 12 1 0 -0.905197 -0.751384 5.338031 13 1 0 -0.804646 -0.071791 3.958741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509497 0.000000 3 C 2.571057 1.508018 0.000000 4 H 3.496688 2.153341 1.087748 0.000000 5 H 2.780887 2.143604 1.093447 1.790292 0.000000 6 H 2.862502 2.134057 1.094087 1.782364 1.754705 7 O 2.374834 1.216807 2.391189 2.552075 3.135273 8 H 1.087869 2.145675 3.490832 4.291383 3.795449 9 H 1.093035 2.149255 2.796522 3.814699 3.035385 10 H 1.093922 2.139858 2.862514 3.809182 2.639628 11 O 4.974235 3.481533 3.371564 2.496819 4.162595 12 H 5.515501 4.059405 4.050791 3.176130 4.706587 13 H 4.100130 2.647478 2.878390 2.257713 3.713708 6 7 8 9 10 6 H 0.000000 7 O 3.060824 0.000000 8 H 3.806812 2.512225 0.000000 9 H 2.656308 3.119568 1.787827 0.000000 10 H 3.297362 3.056544 1.783106 1.756130 0.000000 11 O 3.958960 2.838434 5.329334 5.501480 5.503421 12 H 4.768943 3.298059 5.793494 6.166827 5.949300 13 H 3.538588 1.876421 4.381563 4.693685 4.675222 11 12 13 11 O 0.000000 12 H 0.961778 0.000000 13 H 0.976185 1.540908 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.208794 -0.367453 -0.002875 2 6 0 0.725488 -0.087563 0.003775 3 6 0 0.305215 1.360654 0.016255 4 1 0 -0.773497 1.453959 0.120522 5 1 0 0.812417 1.889359 0.827946 6 1 0 0.625421 1.835538 -0.915936 7 8 0 -0.080483 -0.999152 -0.002220 8 1 0 2.391711 -1.435711 -0.096811 9 1 0 2.692908 0.170408 -0.822062 10 1 0 2.654609 0.001384 0.925496 11 8 0 -2.754683 -0.051397 -0.086638 12 1 0 -3.270403 -0.443256 0.624345 13 1 0 -1.888817 -0.501118 -0.055560 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1715314 2.2247687 1.8373576 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.8765862610 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.8637752412 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.57D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000059 0.000994 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704484818 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072503 -0.000064541 0.000069311 2 6 -0.000236265 0.000129077 -0.000954118 3 6 0.000275771 -0.000319074 -0.000085267 4 1 -0.000073804 0.000235087 0.000203855 5 1 0.000011415 0.000091660 0.000033698 6 1 -0.000061511 0.000113866 0.000070472 7 8 0.000510182 -0.000059791 0.000290319 8 1 0.000013673 0.000006843 0.000057784 9 1 0.000023820 0.000014399 -0.000019535 10 1 0.000000830 -0.000001652 -0.000039668 11 8 0.000399096 -0.000540246 -0.001440852 12 1 -0.000447587 0.000154647 0.000437097 13 1 -0.000343118 0.000239726 0.001376904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440852 RMS 0.000413981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817013 RMS 0.000237514 Search for a local minimum. Step number 14 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -7.26D-05 DEPred=-2.12D-05 R= 3.43D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-02 DXNew= 2.8947D+00 2.3893D-01 Trust test= 3.43D+00 RLast= 7.96D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00245 0.00323 0.00672 0.01240 Eigenvalues --- 0.01607 0.03482 0.04238 0.06202 0.06870 Eigenvalues --- 0.07052 0.07251 0.07484 0.10343 0.11337 Eigenvalues --- 0.11985 0.16010 0.16132 0.16156 0.17852 Eigenvalues --- 0.20261 0.25093 0.27977 0.29557 0.34088 Eigenvalues --- 0.34799 0.34812 0.34818 0.34822 0.34836 Eigenvalues --- 0.49077 0.50305 0.80696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-6.32774083D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.76514 -2.00000 -0.23121 -0.03371 0.95761 RFO-DIIS coefs: 0.36004 -0.81787 Iteration 1 RMS(Cart)= 0.01659760 RMS(Int)= 0.00107508 Iteration 2 RMS(Cart)= 0.00030135 RMS(Int)= 0.00099846 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00099846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85253 -0.00007 -0.00450 0.00283 -0.00167 2.85087 R2 2.05577 -0.00003 0.00016 -0.00039 -0.00022 2.05555 R3 2.06554 0.00003 0.00013 0.00012 0.00026 2.06580 R4 2.06721 0.00001 -0.00012 0.00026 0.00014 2.06735 R5 2.84974 0.00007 -0.00247 0.00236 0.00012 2.84986 R6 2.29943 0.00015 -0.00206 0.00188 0.00026 2.29969 R7 2.05555 0.00017 -0.00011 0.00118 0.00085 2.05640 R8 2.06632 -0.00007 -0.00070 -0.00002 -0.00072 2.06559 R9 2.06753 0.00006 0.00100 -0.00022 0.00078 2.06831 R10 4.71830 0.00007 0.01828 0.00141 0.01922 4.73753 R11 5.36386 -0.00026 -0.00398 -0.00884 -0.01606 5.34780 R12 3.54592 0.00066 0.00015 -0.00932 -0.00574 3.54019 R13 1.81750 0.00027 -0.00318 0.00343 0.00025 1.81775 R14 1.84472 -0.00063 -0.00536 0.00230 0.00025 1.84498 A1 1.92589 -0.00009 -0.00051 -0.00047 -0.00099 1.92490 A2 1.92547 0.00002 -0.00065 0.00086 0.00021 1.92568 A3 1.91156 0.00007 -0.00042 0.00108 0.00066 1.91223 A4 1.92199 0.00002 0.00095 -0.00054 0.00040 1.92239 A5 1.91330 0.00001 0.00045 -0.00025 0.00020 1.91350 A6 1.86463 -0.00003 0.00022 -0.00067 -0.00045 1.86417 A7 2.03976 0.00032 0.00485 -0.00034 0.00427 2.04402 A8 2.10824 0.00007 -0.00161 0.00235 0.00050 2.10874 A9 2.13519 -0.00039 -0.00323 -0.00201 -0.00476 2.13042 A10 1.93858 -0.00014 -0.00594 0.00194 -0.00418 1.93440 A11 1.91901 0.00009 0.00604 -0.00089 0.00554 1.92455 A12 1.90521 0.00002 -0.00146 -0.00090 -0.00270 1.90251 A13 1.92556 0.00004 0.00143 0.00134 0.00228 1.92784 A14 1.91206 -0.00001 -0.00097 -0.00152 -0.00195 1.91011 A15 1.86173 0.00001 0.00118 -0.00008 0.00112 1.86286 A16 2.38506 0.00026 0.00159 -0.00440 -0.00320 2.38186 A17 1.95416 0.00043 0.00835 0.00216 0.01108 1.96524 A18 2.02598 0.00082 0.01890 0.00480 0.02382 2.04980 A19 0.98995 -0.00016 -0.00537 0.00198 -0.00291 0.98704 A20 2.22659 0.00061 0.02951 0.01525 0.04403 2.27062 A21 1.12775 0.00067 0.01607 0.00652 0.02278 1.15053 A22 1.83836 -0.00000 0.00116 0.00148 0.00568 1.84403 A23 3.21655 0.00045 0.02413 0.01723 0.04112 3.25766 A24 4.69344 -0.00001 0.00934 -0.00040 0.00966 4.70310 D1 -3.05805 0.00000 0.00305 0.00507 0.00820 -3.04986 D2 0.08222 0.00002 0.00316 0.00487 0.00794 0.09016 D3 -0.93032 -0.00002 0.00344 0.00465 0.00818 -0.92214 D4 2.20996 0.00000 0.00355 0.00445 0.00792 2.21788 D5 1.11736 0.00000 0.00308 0.00499 0.00815 1.12551 D6 -2.02555 0.00002 0.00319 0.00479 0.00789 -2.01766 D7 -3.04263 0.00000 0.01356 0.00645 0.02077 -3.02186 D8 -0.90626 0.00002 0.01548 0.00884 0.02464 -0.88162 D9 1.13040 0.00010 0.01956 0.00771 0.02758 1.15798 D10 0.10030 -0.00002 0.01347 0.00664 0.02103 0.12133 D11 2.23667 -0.00000 0.01539 0.00903 0.02489 2.26157 D12 -2.00985 0.00008 0.01947 0.00790 0.02784 -1.98201 D13 -3.10344 -0.00003 -0.00479 -0.00528 -0.00942 -3.11286 D14 -3.10429 0.00012 0.00528 -0.00560 0.00013 -3.10415 D15 0.03676 -0.00001 -0.00470 -0.00549 -0.00969 0.02708 D16 0.03592 0.00014 0.00537 -0.00580 -0.00013 0.03579 D17 -0.25356 -0.00002 -0.02246 -0.00308 -0.02476 -0.27832 D18 -2.38614 -0.00007 -0.02704 -0.00419 -0.03051 -2.41665 D19 1.85255 -0.00010 -0.02879 -0.00396 -0.03205 1.82050 D20 0.21142 0.00002 0.01679 0.00031 0.01633 0.22775 D21 1.80117 0.00003 0.00745 0.00070 0.00667 1.80784 D22 0.22623 -0.00019 -0.00281 0.00090 0.00070 0.22693 D23 -0.08653 0.00000 -0.00195 0.00252 -0.00012 -0.08665 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.056108 0.001800 NO RMS Displacement 0.016529 0.001200 NO Predicted change in Energy=-2.761341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020899 -0.082029 -0.057472 2 6 0 0.056209 -0.063920 1.450620 3 6 0 1.407048 0.083067 2.104792 4 1 0 1.329721 -0.036810 3.183601 5 1 0 2.110132 -0.643343 1.689111 6 1 0 1.807601 1.075688 1.876337 7 8 0 -0.968521 -0.162811 2.099540 8 1 0 -1.007837 -0.098604 -0.410498 9 1 0 0.543123 0.789836 -0.460159 10 1 0 0.550209 -0.965815 -0.425689 11 8 0 -0.508731 -0.013407 4.887874 12 1 0 -0.934888 -0.741785 5.349530 13 1 0 -0.821976 -0.067298 3.964741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508614 0.000000 3 C 2.573722 1.508082 0.000000 4 H 3.495656 2.150765 1.088200 0.000000 5 H 2.780381 2.147373 1.093065 1.791766 0.000000 6 H 2.876148 2.132443 1.094500 1.781842 1.755462 7 O 2.374484 1.216942 2.388265 2.544205 3.142845 8 H 1.087750 2.144098 3.491612 4.287836 3.798267 9 H 1.093172 2.148735 2.797296 3.818254 3.021404 10 H 1.093997 2.139623 2.870132 3.807579 2.647588 11 O 4.974099 3.483737 3.380098 2.506991 4.181788 12 H 5.530323 4.079616 4.085751 3.211960 4.762405 13 H 4.109605 2.663085 2.906986 2.289303 3.756006 6 7 8 9 10 6 H 0.000000 7 O 3.048041 0.000000 8 H 3.812514 2.511166 0.000000 9 H 2.672046 3.121644 1.788091 0.000000 10 H 3.323866 3.054200 1.783197 1.756003 0.000000 11 O 3.952326 2.829936 5.322509 5.509361 5.501125 12 H 4.784090 3.301330 5.796285 6.187315 5.967315 13 H 3.547185 1.873386 4.379297 4.709344 4.686800 11 12 13 11 O 0.000000 12 H 0.961910 0.000000 13 H 0.976320 1.544448 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207607 -0.378575 0.001903 2 6 0 0.727747 -0.085438 0.002443 3 6 0 0.314343 1.364823 0.014767 4 1 0 -0.763008 1.459137 0.135587 5 1 0 0.836498 1.900653 0.811655 6 1 0 0.617218 1.829823 -0.928617 7 8 0 -0.086951 -0.989373 -0.008382 8 1 0 2.380322 -1.447600 -0.100834 9 1 0 2.701692 0.162308 -0.809485 10 1 0 2.651907 -0.022506 0.936056 11 8 0 -2.754858 -0.048129 -0.078156 12 1 0 -3.289316 -0.468783 0.602046 13 1 0 -1.899028 -0.517881 -0.068781 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1739758 2.2229324 1.8356015 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.8473489503 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.8345621330 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.53D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000455 -0.000078 0.001272 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704544339 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123132 0.000116200 -0.000166739 2 6 -0.000211208 -0.000297631 0.000280585 3 6 0.000116829 0.000198746 0.000084654 4 1 0.000039679 0.000181713 -0.000027179 5 1 -0.000029300 -0.000012962 -0.000089009 6 1 0.000004866 -0.000044691 0.000080725 7 8 -0.000155005 0.000161091 -0.000598311 8 1 -0.000034324 -0.000018470 -0.000054008 9 1 -0.000010423 -0.000032223 -0.000005172 10 1 -0.000028173 -0.000011185 0.000051465 11 8 0.000160318 -0.000104598 -0.001096662 12 1 -0.000426295 0.000274667 -0.000055920 13 1 0.000449904 -0.000410658 0.001595571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595571 RMS 0.000365680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967190 RMS 0.000197393 Search for a local minimum. Step number 15 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -5.95D-05 DEPred=-2.76D-06 R= 2.16D+01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.8947D+00 3.4004D-01 Trust test= 2.16D+01 RLast= 1.13D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00222 0.00278 0.00686 0.01253 Eigenvalues --- 0.01548 0.02425 0.04268 0.05561 0.07036 Eigenvalues --- 0.07224 0.07269 0.07946 0.10496 0.11303 Eigenvalues --- 0.12011 0.16030 0.16134 0.16218 0.17502 Eigenvalues --- 0.20662 0.25275 0.27941 0.30104 0.34265 Eigenvalues --- 0.34810 0.34813 0.34818 0.34834 0.34924 Eigenvalues --- 0.49141 0.51954 0.80924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.72609338D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.09480 -2.00000 1.00717 0.62359 -1.00377 RFO-DIIS coefs: 0.27822 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01945547 RMS(Int)= 0.00062787 Iteration 2 RMS(Cart)= 0.00048631 RMS(Int)= 0.00036118 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00036118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85087 0.00017 0.00015 -0.00120 -0.00104 2.84982 R2 2.05555 0.00005 -0.00033 0.00041 0.00008 2.05563 R3 2.06580 -0.00003 0.00023 -0.00030 -0.00007 2.06572 R4 2.06735 -0.00002 0.00031 -0.00024 0.00007 2.06742 R5 2.84986 0.00013 0.00079 -0.00074 0.00006 2.84993 R6 2.29969 -0.00010 0.00049 -0.00146 -0.00111 2.29858 R7 2.05640 -0.00007 0.00081 -0.00068 0.00026 2.05666 R8 2.06559 0.00002 -0.00019 -0.00006 -0.00025 2.06534 R9 2.06831 -0.00006 0.00014 0.00002 0.00017 2.06847 R10 4.73753 -0.00002 0.02487 0.00819 0.03324 4.77077 R11 5.34780 -0.00017 -0.03036 0.00218 -0.02784 5.31996 R12 3.54019 0.00067 -0.02748 0.00133 -0.02666 3.51353 R13 1.81775 -0.00005 0.00053 -0.00107 -0.00054 1.81721 R14 1.84498 -0.00097 -0.00118 -0.00042 -0.00207 1.84291 A1 1.92490 0.00007 -0.00024 0.00052 0.00028 1.92518 A2 1.92568 0.00003 0.00127 -0.00042 0.00085 1.92653 A3 1.91223 -0.00009 -0.00012 -0.00143 -0.00155 1.91068 A4 1.92239 -0.00002 0.00024 0.00055 0.00079 1.92319 A5 1.91350 -0.00001 -0.00035 -0.00016 -0.00051 1.91299 A6 1.86417 0.00002 -0.00082 0.00093 0.00011 1.86428 A7 2.04402 -0.00015 0.00124 0.00012 0.00144 2.04547 A8 2.10874 0.00011 0.00124 -0.00058 0.00076 2.10950 A9 2.13042 0.00005 -0.00248 0.00046 -0.00221 2.12821 A10 1.93440 0.00003 -0.00163 0.00034 -0.00117 1.93323 A11 1.92455 -0.00007 0.00217 -0.00049 0.00143 1.92598 A12 1.90251 0.00003 -0.00140 0.00036 -0.00085 1.90166 A13 1.92784 0.00009 0.00068 0.00066 0.00183 1.92967 A14 1.91011 -0.00009 -0.00009 -0.00136 -0.00199 1.90812 A15 1.86286 0.00001 0.00027 0.00048 0.00075 1.86360 A16 2.38186 -0.00011 -0.00912 -0.00162 -0.01108 2.37079 A17 1.96524 -0.00004 0.01221 0.00113 0.01308 1.97833 A18 2.04980 -0.00019 0.01304 0.00013 0.01293 2.06273 A19 0.98704 0.00007 0.00077 -0.00101 -0.00051 0.98653 A20 2.27062 0.00037 0.04973 0.01462 0.06438 2.33500 A21 1.15053 -0.00015 -0.00005 -0.00372 -0.00293 1.14760 A22 1.84403 -0.00023 0.00313 -0.00311 0.00066 1.84469 A23 3.25766 0.00044 0.05049 0.01361 0.06387 3.32154 A24 4.70310 0.00012 0.01363 0.00329 0.01743 4.72053 D1 -3.04986 -0.00000 0.01147 0.00205 0.01347 -3.03638 D2 0.09016 -0.00004 0.00899 0.00232 0.01136 0.10153 D3 -0.92214 0.00004 0.01247 0.00281 0.01522 -0.90691 D4 2.21788 0.00001 0.00998 0.00308 0.01311 2.23100 D5 1.12551 0.00003 0.01214 0.00284 0.01492 1.14043 D6 -2.01766 -0.00000 0.00965 0.00311 0.01281 -2.00484 D7 -3.02186 -0.00007 0.01310 0.00105 0.01334 -3.00853 D8 -0.88162 0.00001 0.01435 0.00178 0.01584 -0.86578 D9 1.15798 0.00000 0.01508 0.00229 0.01707 1.17506 D10 0.12133 -0.00004 0.01560 0.00078 0.01547 0.13679 D11 2.26157 0.00004 0.01686 0.00151 0.01798 2.27954 D12 -1.98201 0.00003 0.01758 0.00203 0.01920 -1.96281 D13 -3.11286 0.00008 -0.00865 0.00133 -0.00768 -3.12054 D14 -3.10415 -0.00019 -0.01017 -0.00425 -0.01528 -3.11943 D15 0.02708 0.00005 -0.01125 0.00161 -0.00988 0.01719 D16 0.03579 -0.00023 -0.01277 -0.00397 -0.01748 0.01830 D17 -0.27832 0.00004 -0.00640 -0.00326 -0.01012 -0.28844 D18 -2.41665 0.00005 -0.00850 -0.00333 -0.01240 -2.42905 D19 1.82050 0.00004 -0.00917 -0.00349 -0.01318 1.80731 D20 0.22775 -0.00002 0.00093 0.00299 0.00448 0.23223 D21 1.80784 -0.00014 -0.01271 -0.00030 -0.01295 1.79489 D22 0.22693 0.00046 0.00485 0.01351 0.01796 0.24489 D23 -0.08665 -0.00003 0.00476 -0.00190 0.00319 -0.08346 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.088026 0.001800 NO RMS Displacement 0.019356 0.001200 NO Predicted change in Energy=-1.284066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017398 -0.084129 -0.054875 2 6 0 0.063564 -0.063038 1.452332 3 6 0 1.417868 0.088167 2.098405 4 1 0 1.347966 -0.043496 3.176483 5 1 0 2.125429 -0.625938 1.669562 6 1 0 1.806427 1.087884 1.879977 7 8 0 -0.955457 -0.160675 2.109283 8 1 0 -1.013875 -0.089954 -0.400900 9 1 0 0.547804 0.779648 -0.464141 10 1 0 0.533222 -0.975883 -0.423126 11 8 0 -0.509773 -0.030038 4.885910 12 1 0 -0.981469 -0.720036 5.361438 13 1 0 -0.816111 -0.089743 3.961977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508061 0.000000 3 C 2.574415 1.508115 0.000000 4 H 3.494816 2.150062 1.088335 0.000000 5 H 2.776874 2.148332 1.092930 1.792902 0.000000 6 H 2.884076 2.131918 1.094588 1.780768 1.755911 7 O 2.374002 1.216355 2.386359 2.541339 3.146694 8 H 1.087792 2.143845 3.491651 4.286971 3.798595 9 H 1.093133 2.148831 2.793170 3.817324 3.002875 10 H 1.094033 2.138038 2.876268 3.806618 2.652720 11 O 4.969124 3.481273 3.391159 2.524583 4.200510 12 H 5.544236 4.099371 4.130060 3.264660 4.826139 13 H 4.102422 2.659484 2.914655 2.302688 3.767669 6 7 8 9 10 6 H 0.000000 7 O 3.039652 0.000000 8 H 3.813635 2.511859 0.000000 9 H 2.678438 3.125142 1.788588 0.000000 10 H 3.344319 3.048577 1.782940 1.756070 0.000000 11 O 3.956029 2.815201 5.311127 5.513357 5.492570 12 H 4.812640 3.300011 5.796774 6.206858 5.985058 13 H 3.549539 1.859280 4.367357 4.712390 4.672801 11 12 13 11 O 0.000000 12 H 0.961624 0.000000 13 H 0.975223 1.543731 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203408 -0.393540 0.005174 2 6 0 0.727428 -0.084155 0.001479 3 6 0 0.327954 1.370041 0.013600 4 1 0 -0.747464 1.473707 0.144763 5 1 0 0.864091 1.904930 0.801601 6 1 0 0.622882 1.827748 -0.935950 7 8 0 -0.097459 -0.977923 -0.014645 8 1 0 2.365237 -1.462883 -0.111477 9 1 0 2.709176 0.154018 -0.794400 10 1 0 2.644412 -0.056191 0.947840 11 8 0 -2.752871 -0.044652 -0.070750 12 1 0 -3.311548 -0.503180 0.563563 13 1 0 -1.896882 -0.511635 -0.054300 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1723447 2.2251869 1.8362669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9106331010 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.8978573141 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.50D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001122 0.000034 0.001995 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704580230 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185292 0.000090994 -0.000322953 2 6 0.000488217 0.000087877 0.000433502 3 6 0.000096002 0.000203203 0.000079343 4 1 0.000089162 0.000059048 -0.000099230 5 1 0.000033530 -0.000018968 0.000000370 6 1 -0.000007776 -0.000066116 0.000001235 7 8 -0.001210640 -0.000164379 -0.000748003 8 1 -0.000008466 -0.000028412 -0.000043338 9 1 -0.000022467 -0.000043691 -0.000014017 10 1 -0.000024765 -0.000024260 0.000000210 11 8 0.000571042 -0.000079232 0.000018635 12 1 -0.000417513 0.000105021 0.000148444 13 1 0.000228382 -0.000121085 0.000545801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210640 RMS 0.000305021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673003 RMS 0.000178201 Search for a local minimum. Step number 16 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.59D-05 DEPred=-1.28D-05 R= 2.80D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.8947D+00 3.7970D-01 Trust test= 2.80D+00 RLast= 1.27D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00222 0.00272 0.00798 0.01145 Eigenvalues --- 0.01279 0.02142 0.04332 0.05582 0.07012 Eigenvalues --- 0.07029 0.07258 0.07436 0.10972 0.11292 Eigenvalues --- 0.11948 0.16032 0.16136 0.16185 0.18056 Eigenvalues --- 0.21801 0.25344 0.27948 0.29720 0.34183 Eigenvalues --- 0.34810 0.34812 0.34818 0.34841 0.34851 Eigenvalues --- 0.47323 0.49492 0.83766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.87591789D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.19267 0.51048 -2.00000 1.20801 0.35050 RFO-DIIS coefs: -0.26165 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02524800 RMS(Int)= 0.00133212 Iteration 2 RMS(Cart)= 0.00099509 RMS(Int)= 0.00067671 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00067670 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84982 0.00038 0.00116 -0.00169 -0.00053 2.84929 R2 2.05563 0.00002 -0.00018 0.00028 0.00010 2.05573 R3 2.06572 -0.00004 0.00007 -0.00030 -0.00022 2.06550 R4 2.06742 0.00001 0.00038 -0.00013 0.00026 2.06768 R5 2.84993 0.00013 0.00143 -0.00065 0.00084 2.85076 R6 2.29858 0.00067 0.00031 -0.00075 -0.00033 2.29825 R7 2.05666 -0.00013 0.00014 -0.00050 -0.00043 2.05623 R8 2.06534 0.00003 0.00017 -0.00047 -0.00029 2.06505 R9 2.06847 -0.00006 -0.00057 0.00046 -0.00011 2.06836 R10 4.77077 0.00000 0.02032 0.03070 0.05091 4.82168 R11 5.31996 0.00038 0.01838 -0.00324 0.01552 5.33548 R12 3.51353 0.00043 0.01920 -0.00214 0.01672 3.53025 R13 1.81721 0.00020 0.00145 -0.00145 0.00001 1.81721 R14 1.84291 -0.00013 -0.00504 0.00217 -0.00323 1.83968 A1 1.92518 0.00005 0.00049 0.00006 0.00055 1.92573 A2 1.92653 0.00005 0.00150 -0.00000 0.00149 1.92803 A3 1.91068 -0.00003 -0.00069 -0.00161 -0.00230 1.90838 A4 1.92319 -0.00002 0.00027 0.00101 0.00128 1.92447 A5 1.91299 -0.00004 -0.00080 -0.00046 -0.00127 1.91172 A6 1.86428 -0.00000 -0.00083 0.00100 0.00017 1.86445 A7 2.04547 -0.00029 0.00015 0.00151 0.00163 2.04710 A8 2.10950 0.00013 0.00184 -0.00010 0.00170 2.11120 A9 2.12821 0.00017 -0.00199 -0.00141 -0.00332 2.12489 A10 1.93323 0.00007 -0.00348 -0.00134 -0.00487 1.92836 A11 1.92598 -0.00001 0.00031 0.00288 0.00325 1.92923 A12 1.90166 -0.00000 0.00140 -0.00157 -0.00019 1.90147 A13 1.92967 -0.00003 -0.00043 0.00159 0.00138 1.93105 A14 1.90812 -0.00002 0.00193 -0.00267 -0.00090 1.90722 A15 1.86360 -0.00001 0.00043 0.00110 0.00151 1.86512 A16 2.37079 0.00001 0.00406 -0.00615 -0.00268 2.36811 A17 1.97833 -0.00041 0.00426 0.00816 0.01210 1.99043 A18 2.06273 -0.00052 -0.00306 0.01200 0.00936 2.07210 A19 0.98653 0.00016 -0.00601 -0.00335 -0.00930 0.97724 A20 2.33500 0.00027 0.01952 0.05875 0.07763 2.41263 A21 1.14760 -0.00003 -0.02011 0.00373 -0.01378 1.13382 A22 1.84469 -0.00005 -0.00041 -0.00027 0.00293 1.84762 A23 3.32154 0.00042 0.01351 0.05540 0.06833 3.38986 A24 4.72053 0.00011 0.02113 0.02382 0.04611 4.76664 D1 -3.03638 -0.00003 0.00700 0.00894 0.01593 -3.02045 D2 0.10153 -0.00001 0.00782 0.01060 0.01843 0.11996 D3 -0.90691 0.00000 0.00867 0.01025 0.01892 -0.88800 D4 2.23100 0.00002 0.00950 0.01191 0.02142 2.25241 D5 1.14043 0.00001 0.00813 0.01050 0.01862 1.15906 D6 -2.00484 0.00003 0.00896 0.01216 0.02113 -1.98372 D7 -3.00853 0.00001 0.00474 0.01761 0.02203 -2.98650 D8 -0.86578 0.00001 0.00208 0.02070 0.02267 -0.84311 D9 1.17506 -0.00001 0.00358 0.02275 0.02626 1.20132 D10 0.13679 -0.00001 0.00389 0.01593 0.01950 0.15629 D11 2.27954 -0.00001 0.00123 0.01902 0.02014 2.29968 D12 -1.96281 -0.00003 0.00273 0.02107 0.02373 -1.93908 D13 -3.12054 0.00000 0.00534 -0.00628 -0.00076 -3.12129 D14 -3.11943 -0.00008 0.00493 -0.00601 -0.00170 -3.12113 D15 0.01719 0.00002 0.00623 -0.00453 0.00187 0.01906 D16 0.01830 -0.00006 0.00582 -0.00427 0.00093 0.01923 D17 -0.28844 -0.00002 -0.01757 -0.02129 -0.03878 -0.32721 D18 -2.42905 -0.00003 -0.01532 -0.02513 -0.04050 -2.46954 D19 1.80731 0.00001 -0.01674 -0.02579 -0.04261 1.76470 D20 0.23223 0.00003 0.01605 0.01504 0.03115 0.26338 D21 1.79489 -0.00008 -0.00508 -0.00877 -0.01496 1.77993 D22 0.24489 0.00016 0.01722 0.01566 0.03447 0.27936 D23 -0.08346 -0.00000 -0.00823 -0.00268 -0.01093 -0.09439 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.107846 0.001800 NO RMS Displacement 0.025142 0.001200 NO Predicted change in Energy=-4.205371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015809 -0.084722 -0.058546 2 6 0 0.071015 -0.065947 1.448105 3 6 0 1.427745 0.091465 2.088613 4 1 0 1.362008 -0.065371 3.163352 5 1 0 2.145404 -0.600779 1.641487 6 1 0 1.797895 1.102765 1.893015 7 8 0 -0.941896 -0.172679 2.112723 8 1 0 -1.017341 -0.079319 -0.399097 9 1 0 0.554994 0.771698 -0.471468 10 1 0 0.518244 -0.983588 -0.428420 11 8 0 -0.507459 -0.048442 4.899748 12 1 0 -1.038538 -0.684196 5.388111 13 1 0 -0.804890 -0.108118 3.974704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507780 0.000000 3 C 2.575830 1.508557 0.000000 4 H 3.491884 2.146796 1.088110 0.000000 5 H 2.773374 2.150937 1.092775 1.793445 0.000000 6 H 2.897335 2.132123 1.094531 1.779970 1.756728 7 O 2.374731 1.216181 2.384440 2.534425 3.152262 8 H 1.087843 2.144027 3.492322 4.283986 3.799849 9 H 1.093015 2.149569 2.788983 3.816264 2.979542 10 H 1.094170 2.136218 2.884161 3.802090 2.660584 11 O 4.985961 3.499825 3.415709 2.551522 4.237809 12 H 5.580062 4.139684 4.191765 3.330934 4.917483 13 H 4.115969 2.674451 2.929477 2.314210 3.793528 6 7 8 9 10 6 H 0.000000 7 O 3.030096 0.000000 8 H 3.817939 2.514687 0.000000 9 H 2.691688 3.132183 1.789331 0.000000 10 H 3.373342 3.040887 1.782297 1.756199 0.000000 11 O 3.959846 2.823416 5.323410 5.536371 5.505991 12 H 4.842962 3.316497 5.818771 6.244489 6.028701 13 H 3.546006 1.868130 4.379052 4.731998 4.680238 11 12 13 11 O 0.000000 12 H 0.961627 0.000000 13 H 0.973516 1.544078 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.205808 -0.405092 0.002949 2 6 0 0.732688 -0.083671 0.000906 3 6 0 0.342679 1.373533 0.014799 4 1 0 -0.729168 1.479438 0.169433 5 1 0 0.898272 1.911739 0.786686 6 1 0 0.615499 1.823599 -0.944892 7 8 0 -0.100915 -0.969119 -0.012711 8 1 0 2.359804 -1.473617 -0.130998 9 1 0 2.719872 0.153018 -0.783774 10 1 0 2.644456 -0.088642 0.954083 11 8 0 -2.766238 -0.039048 -0.064678 12 1 0 -3.349798 -0.549140 0.504524 13 1 0 -1.908760 -0.499681 -0.047870 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1768958 2.2075608 1.8234491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.6780621034 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.6653266640 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.52D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001356 -0.000137 0.001595 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704623297 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162325 0.000095644 -0.000334177 2 6 0.000820181 -0.000143872 0.000821993 3 6 -0.000316870 0.000163232 -0.000052846 4 1 0.000423938 0.000078199 0.000121594 5 1 0.000002761 -0.000018231 -0.000000144 6 1 0.000021324 -0.000018593 -0.000022999 7 8 -0.001497887 -0.000073598 -0.000843556 8 1 0.000007700 -0.000000668 -0.000026194 9 1 -0.000030682 -0.000016941 -0.000034808 10 1 -0.000018734 -0.000000100 -0.000002003 11 8 0.001116725 0.000123202 0.001174872 12 1 -0.000363740 0.000095288 -0.000103189 13 1 -0.000327043 -0.000283564 -0.000698542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497887 RMS 0.000460839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768686 RMS 0.000240474 Search for a local minimum. Step number 17 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -4.31D-05 DEPred=-4.21D-06 R= 1.02D+01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.8947D+00 5.1306D-01 Trust test= 1.02D+01 RLast= 1.71D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00224 0.00266 0.00615 0.00969 Eigenvalues --- 0.01289 0.02117 0.04149 0.05621 0.06520 Eigenvalues --- 0.07017 0.07268 0.07406 0.10610 0.11254 Eigenvalues --- 0.11899 0.16012 0.16134 0.16183 0.18735 Eigenvalues --- 0.22006 0.25049 0.28180 0.29156 0.34025 Eigenvalues --- 0.34791 0.34811 0.34815 0.34819 0.34845 Eigenvalues --- 0.48584 0.50990 0.85313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.15219205D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54112 -0.29824 -0.22718 -0.16133 0.14563 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01676349 RMS(Int)= 0.00076233 Iteration 2 RMS(Cart)= 0.00052921 RMS(Int)= 0.00042619 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00042619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84929 0.00039 -0.00029 0.00066 0.00036 2.84965 R2 2.05573 0.00000 0.00006 -0.00001 0.00005 2.05578 R3 2.06550 -0.00002 -0.00014 -0.00002 -0.00016 2.06534 R4 2.06768 -0.00001 0.00019 -0.00006 0.00013 2.06781 R5 2.85076 -0.00003 0.00063 -0.00030 0.00039 2.85115 R6 2.29825 0.00065 -0.00039 0.00047 0.00023 2.29848 R7 2.05623 -0.00007 -0.00020 -0.00004 -0.00034 2.05589 R8 2.06505 0.00001 -0.00016 -0.00005 -0.00021 2.06483 R9 2.06836 -0.00001 -0.00012 0.00015 0.00003 2.06839 R10 4.82168 -0.00005 0.03554 -0.00292 0.03246 4.85414 R11 5.33548 0.00068 0.00637 0.00497 0.01122 5.34670 R12 3.53025 -0.00006 0.00709 0.00358 0.01088 3.54114 R13 1.81721 0.00009 0.00006 -0.00007 -0.00001 1.81720 R14 1.83968 0.00077 -0.00283 0.00233 -0.00032 1.83936 A1 1.92573 0.00002 0.00045 -0.00011 0.00033 1.92606 A2 1.92803 0.00006 0.00113 0.00006 0.00118 1.92921 A3 1.90838 -0.00001 -0.00166 0.00013 -0.00152 1.90685 A4 1.92447 -0.00004 0.00087 -0.00023 0.00063 1.92510 A5 1.91172 -0.00002 -0.00089 -0.00001 -0.00090 1.91082 A6 1.86445 -0.00001 0.00005 0.00017 0.00023 1.86468 A7 2.04710 -0.00039 0.00101 -0.00103 -0.00008 2.04702 A8 2.11120 -0.00001 0.00127 -0.00053 0.00069 2.11189 A9 2.12489 0.00040 -0.00228 0.00156 -0.00062 2.12427 A10 1.92836 0.00027 -0.00309 0.00205 -0.00117 1.92719 A11 1.92923 -0.00008 0.00184 -0.00036 0.00159 1.93082 A12 1.90147 -0.00005 0.00002 -0.00057 -0.00060 1.90087 A13 1.93105 -0.00010 0.00102 -0.00049 0.00057 1.93161 A14 1.90722 -0.00005 -0.00067 -0.00036 -0.00099 1.90623 A15 1.86512 0.00001 0.00098 -0.00036 0.00061 1.86573 A16 2.36811 -0.00026 -0.00290 -0.00122 -0.00455 2.36356 A17 1.99043 -0.00070 0.00904 -0.00339 0.00539 1.99581 A18 2.07210 -0.00065 0.00624 -0.00232 0.00439 2.07648 A19 0.97724 0.00028 -0.00580 0.00123 -0.00444 0.97280 A20 2.41263 0.00010 0.05492 0.00130 0.05573 2.46836 A21 1.13382 0.00030 -0.01114 0.00343 -0.00623 1.12759 A22 1.84762 -0.00034 0.00130 -0.00371 -0.00007 1.84755 A23 3.38986 0.00038 0.04912 0.00252 0.05129 3.44116 A24 4.76664 0.00009 0.03014 0.00491 0.03570 4.80234 D1 -3.02045 0.00001 0.01167 0.00078 0.01246 -3.00799 D2 0.11996 -0.00003 0.01283 -0.00254 0.01028 0.13023 D3 -0.88800 0.00002 0.01382 0.00045 0.01429 -0.87371 D4 2.25241 -0.00002 0.01498 -0.00287 0.01210 2.26451 D5 1.15906 0.00003 0.01355 0.00078 0.01434 1.17340 D6 -1.98372 -0.00001 0.01471 -0.00255 0.01215 -1.97157 D7 -2.98650 0.00001 0.01416 -0.00189 0.01225 -2.97425 D8 -0.84311 0.00001 0.01462 -0.00136 0.01325 -0.82985 D9 1.20132 -0.00006 0.01687 -0.00234 0.01456 1.21587 D10 0.15629 0.00005 0.01299 0.00147 0.01445 0.17074 D11 2.29968 0.00005 0.01344 0.00200 0.01546 2.31514 D12 -1.93908 -0.00002 0.01570 0.00101 0.01676 -1.92232 D13 -3.12129 0.00005 -0.00074 0.00129 0.00079 -3.12051 D14 -3.12113 -0.00004 -0.00336 0.00244 -0.00119 -3.12232 D15 0.01906 0.00000 0.00048 -0.00219 -0.00150 0.01756 D16 0.01923 -0.00008 -0.00214 -0.00103 -0.00347 0.01575 D17 -0.32721 -0.00001 -0.02425 0.00070 -0.02339 -0.35061 D18 -2.46954 -0.00002 -0.02518 0.00009 -0.02499 -2.49454 D19 1.76470 0.00006 -0.02657 0.00103 -0.02548 1.73923 D20 0.26338 -0.00001 0.01924 -0.00154 0.01764 0.28102 D21 1.77993 -0.00010 -0.01090 -0.00645 -0.01806 1.76187 D22 0.27936 0.00015 0.02481 -0.00377 0.02206 0.30143 D23 -0.09439 -0.00000 -0.00646 0.00159 -0.00502 -0.09941 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.068171 0.001800 NO RMS Displacement 0.016775 0.001200 NO Predicted change in Energy=-1.588394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015273 -0.084861 -0.060623 2 6 0 0.075193 -0.069692 1.446080 3 6 0 1.433350 0.093215 2.082667 4 1 0 1.372986 -0.079077 3.155170 5 1 0 2.157491 -0.583948 1.623341 6 1 0 1.790466 1.111772 1.900906 7 8 0 -0.934926 -0.181150 2.114383 8 1 0 -1.018755 -0.071297 -0.398359 9 1 0 0.560583 0.767053 -0.474597 10 1 0 0.508769 -0.988005 -0.432303 11 8 0 -0.504417 -0.061908 4.908246 12 1 0 -1.074613 -0.655890 5.405014 13 1 0 -0.798409 -0.123445 3.982402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507971 0.000000 3 C 2.576111 1.508765 0.000000 4 H 3.490666 2.146007 1.087929 0.000000 5 H 2.770185 2.152173 1.092662 1.793556 0.000000 6 H 2.903591 2.131874 1.094545 1.779210 1.757048 7 O 2.375459 1.216303 2.384327 2.533795 3.156963 8 H 1.087870 2.144453 3.492187 4.283463 3.799818 9 H 1.092930 2.150523 2.784849 3.814597 2.962543 10 H 1.094236 2.135324 2.889457 3.800393 2.665937 11 O 4.996025 3.510357 3.429709 2.568699 4.260151 12 H 5.602421 4.163994 4.229542 3.374204 4.975211 13 H 4.124272 2.683095 2.938823 2.324057 3.809800 6 7 8 9 10 6 H 0.000000 7 O 3.024067 0.000000 8 H 3.818114 2.516539 0.000000 9 H 2.697120 3.136632 1.789679 0.000000 10 H 3.390527 3.036591 1.781806 1.756332 0.000000 11 O 3.960822 2.829351 5.331481 5.549451 5.514134 12 H 4.859226 3.327633 5.833010 6.266456 6.057365 13 H 3.544102 1.873889 4.386609 4.743911 4.684635 11 12 13 11 O 0.000000 12 H 0.961621 0.000000 13 H 0.973348 1.543895 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207297 -0.411131 0.001177 2 6 0 0.735312 -0.083662 0.001890 3 6 0 0.351337 1.375365 0.015134 4 1 0 -0.717760 1.484989 0.184265 5 1 0 0.919659 1.916088 0.775753 6 1 0 0.610628 1.819224 -0.951191 7 8 0 -0.102607 -0.965201 -0.011373 8 1 0 2.357383 -1.478691 -0.144597 9 1 0 2.725498 0.154422 -0.777355 10 1 0 2.644793 -0.108302 0.957339 11 8 0 -2.774157 -0.034787 -0.060132 12 1 0 -3.373833 -0.577676 0.459844 13 1 0 -1.915933 -0.493590 -0.041225 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1758365 2.1971854 1.8156522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.5202188513 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.5075073629 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.54D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000771 -0.000099 0.000934 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704645050 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114323 -0.000056178 -0.000213489 2 6 0.000655454 0.000187164 0.000952345 3 6 -0.000499013 0.000026186 -0.000098422 4 1 0.000503254 0.000059328 0.000267837 5 1 0.000010056 -0.000032786 0.000004535 6 1 -0.000003762 -0.000006198 -0.000050419 7 8 -0.001215804 -0.000166330 -0.000970114 8 1 0.000009521 0.000005374 -0.000002487 9 1 -0.000023361 0.000000154 -0.000003204 10 1 -0.000004293 0.000008319 -0.000033504 11 8 0.001088614 0.000091044 0.001049427 12 1 -0.000305557 0.000067668 -0.000102623 13 1 -0.000329433 -0.000183745 -0.000799883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215804 RMS 0.000443159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782550 RMS 0.000230466 Search for a local minimum. Step number 18 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -2.18D-05 DEPred=-1.59D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.8947D+00 3.5073D-01 Trust test= 1.37D+00 RLast= 1.17D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00230 0.00264 0.00538 0.00955 Eigenvalues --- 0.01334 0.02033 0.03780 0.05600 0.05990 Eigenvalues --- 0.07019 0.07275 0.07412 0.10543 0.11246 Eigenvalues --- 0.11843 0.15961 0.16126 0.16173 0.17866 Eigenvalues --- 0.19992 0.25067 0.28055 0.29618 0.34144 Eigenvalues --- 0.34797 0.34813 0.34816 0.34819 0.34860 Eigenvalues --- 0.48739 0.51702 0.82627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.29553568D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40534 0.01850 -0.31440 -0.32600 0.21656 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01540848 RMS(Int)= 0.00090551 Iteration 2 RMS(Cart)= 0.00054694 RMS(Int)= 0.00061451 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00061451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84965 0.00025 0.00017 0.00075 0.00092 2.85057 R2 2.05578 -0.00001 0.00012 -0.00005 0.00007 2.05584 R3 2.06534 -0.00001 -0.00022 0.00001 -0.00021 2.06513 R4 2.06781 0.00000 0.00014 0.00000 0.00014 2.06795 R5 2.85115 -0.00011 0.00049 -0.00023 0.00038 2.85153 R6 2.29848 0.00029 -0.00022 0.00045 0.00043 2.29891 R7 2.05589 -0.00003 -0.00048 0.00015 -0.00043 2.05546 R8 2.06483 0.00003 -0.00008 0.00000 -0.00008 2.06475 R9 2.06839 0.00000 -0.00019 0.00011 -0.00008 2.06831 R10 4.85414 -0.00014 0.03421 -0.00445 0.02955 4.88369 R11 5.34670 0.00062 0.01156 0.00389 0.01512 5.36182 R12 3.54114 -0.00014 0.00982 0.00293 0.01318 3.55431 R13 1.81720 0.00009 -0.00011 0.00038 0.00027 1.81747 R14 1.83936 0.00078 -0.00178 0.00191 0.00049 1.83985 A1 1.92606 -0.00001 0.00061 -0.00025 0.00036 1.92642 A2 1.92921 0.00000 0.00116 -0.00013 0.00103 1.93024 A3 1.90685 0.00006 -0.00191 0.00067 -0.00124 1.90562 A4 1.92510 -0.00002 0.00080 -0.00028 0.00052 1.92562 A5 1.91082 -0.00002 -0.00100 0.00004 -0.00097 1.90986 A6 1.86468 -0.00001 0.00028 -0.00002 0.00025 1.86493 A7 2.04702 -0.00036 -0.00011 -0.00105 -0.00127 2.04575 A8 2.11189 -0.00011 0.00098 -0.00058 0.00028 2.11216 A9 2.12427 0.00047 -0.00087 0.00164 0.00100 2.12527 A10 1.92719 0.00034 -0.00176 0.00263 0.00081 1.92800 A11 1.93082 -0.00009 0.00098 -0.00033 0.00073 1.93155 A12 1.90087 -0.00011 0.00017 -0.00100 -0.00089 1.89998 A13 1.93161 -0.00015 0.00052 -0.00072 -0.00018 1.93144 A14 1.90623 -0.00003 -0.00058 -0.00023 -0.00079 1.90545 A15 1.86573 0.00002 0.00073 -0.00048 0.00025 1.86598 A16 2.36356 -0.00040 -0.00350 -0.00180 -0.00578 2.35777 A17 1.99581 -0.00071 0.00634 -0.00379 0.00215 1.99796 A18 2.07648 -0.00066 0.00200 -0.00265 0.00008 2.07656 A19 0.97280 0.00029 -0.00516 0.00176 -0.00315 0.96965 A20 2.46836 0.00003 0.05300 0.00187 0.05410 2.52246 A21 1.12759 0.00030 -0.01362 0.00429 -0.00710 1.12049 A22 1.84755 -0.00030 0.00005 -0.00295 0.00050 1.84805 A23 3.44116 0.00033 0.04784 0.00363 0.05095 3.49211 A24 4.80234 0.00006 0.03383 0.00485 0.03955 4.84189 D1 -3.00799 0.00000 0.01150 -0.00258 0.00893 -2.99906 D2 0.13023 0.00001 0.01150 -0.00168 0.00981 0.14004 D3 -0.87371 -0.00002 0.01370 -0.00319 0.01052 -0.86319 D4 2.26451 -0.00001 0.01370 -0.00229 0.01140 2.27591 D5 1.17340 -0.00001 0.01357 -0.00290 0.01069 1.18409 D6 -1.97157 0.00000 0.01357 -0.00200 0.01156 -1.96000 D7 -2.97425 0.00006 0.01126 0.00087 0.01209 -2.96216 D8 -0.82985 0.00004 0.01138 0.00155 0.01293 -0.81693 D9 1.21587 -0.00004 0.01293 0.00018 0.01312 1.22899 D10 0.17074 0.00005 0.01126 -0.00003 0.01121 0.18195 D11 2.31514 0.00004 0.01138 0.00065 0.01205 2.32718 D12 -1.92232 -0.00005 0.01292 -0.00072 0.01224 -1.91008 D13 -3.12051 0.00002 0.00120 -0.00178 -0.00027 -3.12078 D14 -3.12232 -0.00002 -0.00290 0.00054 -0.00274 -3.12506 D15 0.01756 0.00003 0.00120 -0.00085 0.00064 0.01820 D16 0.01575 -0.00001 -0.00290 0.00147 -0.00184 0.01392 D17 -0.35061 0.00000 -0.02166 0.00184 -0.01964 -0.37025 D18 -2.49454 -0.00002 -0.02204 0.00094 -0.02101 -2.51555 D19 1.73923 0.00006 -0.02289 0.00209 -0.02073 1.71849 D20 0.28102 -0.00003 0.01731 -0.00208 0.01514 0.29616 D21 1.76187 -0.00009 -0.01652 -0.00693 -0.02441 1.73746 D22 0.30143 0.00005 0.02537 -0.00634 0.02038 0.32181 D23 -0.09941 -0.00003 -0.00629 0.00096 -0.00551 -0.10492 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.060476 0.001800 NO RMS Displacement 0.015488 0.001200 NO Predicted change in Energy=-1.539730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015372 -0.084501 -0.062609 2 6 0 0.077570 -0.072204 1.444514 3 6 0 1.437064 0.094599 2.077701 4 1 0 1.383572 -0.091709 3.147992 5 1 0 2.165946 -0.569284 1.606738 6 1 0 1.783144 1.118983 1.907992 7 8 0 -0.930994 -0.189728 2.114538 8 1 0 -1.018969 -0.065018 -0.399201 9 1 0 0.565525 0.763959 -0.476975 10 1 0 0.502368 -0.990875 -0.435217 11 8 0 -0.500601 -0.075378 4.916727 12 1 0 -1.106616 -0.626544 5.420661 13 1 0 -0.790391 -0.139533 3.989465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508455 0.000000 3 C 2.575696 1.508965 0.000000 4 H 3.489982 2.146592 1.087701 0.000000 5 H 2.765266 2.152840 1.092619 1.793224 0.000000 6 H 2.908034 2.131366 1.094502 1.778492 1.757140 7 O 2.376268 1.216530 2.385350 2.536700 3.161164 8 H 1.087905 2.145165 3.491794 4.284331 3.797599 9 H 1.092818 2.151601 2.781006 3.813365 2.946310 10 H 1.094310 2.134900 2.892519 3.797947 2.667360 11 O 5.006006 3.520022 3.441440 2.584338 4.279071 12 H 5.623070 4.185611 4.262128 3.413519 5.025829 13 H 4.131778 2.689734 2.944693 2.331626 3.821257 6 7 8 9 10 6 H 0.000000 7 O 3.020253 0.000000 8 H 3.817963 2.518367 0.000000 9 H 2.701242 3.140863 1.789937 0.000000 10 H 3.403310 3.032756 1.781285 1.756466 0.000000 11 O 3.961626 2.837354 5.341152 5.561756 5.521538 12 H 4.872004 3.339477 5.847546 6.285830 6.083821 13 H 3.541112 1.880862 4.395247 4.754355 4.687624 11 12 13 11 O 0.000000 12 H 0.961763 0.000000 13 H 0.973606 1.544506 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209079 -0.414642 -0.000378 2 6 0 0.737287 -0.084097 0.001785 3 6 0 0.358078 1.376380 0.015280 4 1 0 -0.708120 1.490811 0.197549 5 1 0 0.937943 1.918479 0.766081 6 1 0 0.605813 1.815251 -0.956294 7 8 0 -0.102823 -0.963886 -0.009636 8 1 0 2.357539 -1.481191 -0.155194 9 1 0 2.730349 0.157204 -0.772079 10 1 0 2.644728 -0.122139 0.959917 11 8 0 -2.781861 -0.030489 -0.055524 12 1 0 -3.395507 -0.602746 0.414527 13 1 0 -1.921942 -0.486511 -0.033350 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1719592 2.1873244 1.8081441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.3547992642 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.3421082221 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.57D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000612 -0.000086 0.000676 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704663867 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014433 -0.000101456 -0.000017852 2 6 0.000366204 0.000059768 0.000883546 3 6 -0.000636285 -0.000031492 -0.000157776 4 1 0.000447848 0.000054175 0.000429151 5 1 -0.000017894 -0.000029212 0.000002575 6 1 0.000005655 0.000042486 -0.000048394 7 8 -0.000613815 -0.000098682 -0.000988839 8 1 0.000012385 0.000026267 0.000031077 9 1 -0.000007430 0.000032487 0.000000061 10 1 0.000010653 0.000027125 -0.000021142 11 8 0.000958265 -0.000010922 0.000635848 12 1 -0.000191702 0.000116493 -0.000250457 13 1 -0.000348316 -0.000087039 -0.000497798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988839 RMS 0.000355683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566188 RMS 0.000192926 Search for a local minimum. Step number 19 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -1.88D-05 DEPred=-1.54D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.8947D+00 3.3650D-01 Trust test= 1.22D+00 RLast= 1.12D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00080 0.00235 0.00264 0.00506 0.00939 Eigenvalues --- 0.01351 0.01980 0.03727 0.05421 0.05854 Eigenvalues --- 0.07010 0.07280 0.07405 0.10253 0.11250 Eigenvalues --- 0.11810 0.14795 0.16070 0.16143 0.16249 Eigenvalues --- 0.19730 0.25099 0.27947 0.29665 0.34117 Eigenvalues --- 0.34804 0.34814 0.34817 0.34829 0.34848 Eigenvalues --- 0.47849 0.49589 0.83335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.53225111D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.71986 -1.41634 0.95826 0.39046 RFO-DIIS coefs: -0.21252 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01125068 RMS(Int)= 0.00102089 Iteration 2 RMS(Cart)= 0.00054406 RMS(Int)= 0.00083517 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00083517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85057 0.00001 0.00237 -0.00062 0.00175 2.85232 R2 2.05584 -0.00002 -0.00003 0.00007 0.00004 2.05588 R3 2.06513 0.00002 -0.00014 0.00007 -0.00008 2.06505 R4 2.06795 -0.00001 0.00003 -0.00007 -0.00004 2.06791 R5 2.85153 -0.00020 -0.00007 -0.00036 -0.00057 2.85096 R6 2.29891 -0.00021 0.00155 -0.00119 0.00004 2.29894 R7 2.05546 0.00004 -0.00034 0.00016 0.00002 2.05548 R8 2.06475 0.00001 0.00000 0.00003 0.00003 2.06478 R9 2.06831 0.00005 0.00011 0.00007 0.00017 2.06848 R10 4.88369 -0.00028 0.00853 -0.00185 0.00700 4.89069 R11 5.36182 0.00039 0.01729 0.00266 0.02038 5.38220 R12 3.55431 -0.00009 0.01393 0.00427 0.01758 3.57189 R13 1.81747 -0.00008 0.00067 -0.00040 0.00028 1.81774 R14 1.83985 0.00053 0.00497 -0.00194 0.00249 1.84234 A1 1.92642 -0.00005 -0.00006 -0.00009 -0.00015 1.92627 A2 1.93024 -0.00002 0.00058 -0.00020 0.00038 1.93062 A3 1.90562 0.00006 0.00013 -0.00001 0.00012 1.90574 A4 1.92562 -0.00000 -0.00030 0.00004 -0.00026 1.92536 A5 1.90986 0.00002 -0.00062 0.00031 -0.00030 1.90956 A6 1.86493 -0.00001 0.00026 -0.00005 0.00020 1.86514 A7 2.04575 -0.00023 -0.00376 -0.00000 -0.00365 2.04210 A8 2.11216 -0.00021 -0.00122 -0.00022 -0.00132 2.11084 A9 2.12527 0.00045 0.00498 0.00022 0.00497 2.13024 A10 1.92800 0.00033 0.00616 0.00147 0.00790 1.93590 A11 1.93155 -0.00011 -0.00086 -0.00089 -0.00195 1.92960 A12 1.89998 -0.00010 -0.00215 -0.00001 -0.00209 1.89789 A13 1.93144 -0.00015 -0.00160 -0.00029 -0.00198 1.92946 A14 1.90545 -0.00002 -0.00089 -0.00023 -0.00120 1.90425 A15 1.86598 0.00003 -0.00095 -0.00010 -0.00103 1.86494 A16 2.35777 -0.00048 -0.00850 -0.00187 -0.00943 2.34834 A17 1.99796 -0.00057 -0.00792 -0.00139 -0.00872 1.98924 A18 2.07656 -0.00049 -0.00650 -0.00189 -0.00940 2.06716 A19 0.96965 0.00025 0.00250 0.00044 0.00260 0.97225 A20 2.52246 -0.00001 0.03351 0.01152 0.04612 2.56858 A21 1.12049 0.00035 0.00508 -0.00025 0.00172 1.12221 A22 1.84805 -0.00033 -0.00126 -0.00144 -0.00728 1.84077 A23 3.49211 0.00024 0.03601 0.01196 0.04872 3.54083 A24 4.84189 0.00006 0.03566 0.01075 0.04530 4.88719 D1 -2.99906 0.00003 0.00260 -0.00015 0.00243 -2.99662 D2 0.14004 0.00001 0.00121 -0.00067 0.00056 0.14060 D3 -0.86319 -0.00002 0.00259 -0.00029 0.00227 -0.86092 D4 2.27591 -0.00003 0.00120 -0.00081 0.00040 2.27631 D5 1.18409 -0.00001 0.00331 -0.00048 0.00282 1.18690 D6 -1.96000 -0.00002 0.00192 -0.00099 0.00095 -1.95906 D7 -2.96216 0.00007 0.00462 0.00234 0.00702 -2.95514 D8 -0.81693 0.00004 0.00623 0.00238 0.00861 -0.80831 D9 1.22899 -0.00005 0.00330 0.00174 0.00499 1.23399 D10 0.18195 0.00009 0.00603 0.00287 0.00892 0.19087 D11 2.32718 0.00005 0.00764 0.00290 0.01052 2.33770 D12 -1.91008 -0.00003 0.00471 0.00227 0.00689 -1.90319 D13 -3.12078 0.00004 -0.00010 0.00022 -0.00026 -3.12104 D14 -3.12506 0.00005 -0.00114 0.00004 -0.00065 -3.12571 D15 0.01820 0.00003 -0.00157 -0.00032 -0.00224 0.01597 D16 0.01392 0.00003 -0.00261 -0.00051 -0.00263 0.01129 D17 -0.37025 -0.00001 -0.00524 -0.00444 -0.00997 -0.38022 D18 -2.51555 -0.00000 -0.00729 -0.00412 -0.01158 -2.52713 D19 1.71849 0.00006 -0.00465 -0.00369 -0.00845 1.71005 D20 0.29616 -0.00004 0.00250 0.00304 0.00560 0.30176 D21 1.73746 -0.00010 -0.03316 -0.00771 -0.03970 1.69776 D22 0.32181 -0.00003 0.00473 0.00350 0.00653 0.32834 D23 -0.10492 -0.00005 -0.00060 -0.00100 -0.00138 -0.10630 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.050737 0.001800 NO RMS Displacement 0.011517 0.001200 NO Predicted change in Energy=-9.331243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017044 -0.083836 -0.063441 2 6 0 0.075688 -0.075723 1.444781 3 6 0 1.435211 0.093541 2.076538 4 1 0 1.393450 -0.100853 3.145925 5 1 0 2.165872 -0.561420 1.595903 6 1 0 1.773881 1.121369 1.912198 7 8 0 -0.935222 -0.196371 2.110737 8 1 0 -1.016576 -0.063975 -0.402290 9 1 0 0.567451 0.766020 -0.474488 10 1 0 0.505046 -0.989032 -0.437532 11 8 0 -0.489279 -0.087038 4.921623 12 1 0 -1.126359 -0.599695 5.428159 13 1 0 -0.783215 -0.150219 3.994212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509384 0.000000 3 C 2.573358 1.508666 0.000000 4 H 3.492107 2.151981 1.087714 0.000000 5 H 2.756623 2.151188 1.092634 1.792017 0.000000 6 H 2.905536 2.129640 1.094594 1.777819 1.756553 7 O 2.376242 1.216549 2.388341 2.550187 3.164664 8 H 1.087927 2.145892 3.490081 4.289455 3.790541 9 H 1.092777 2.152663 2.777223 3.813284 2.933183 10 H 1.094290 2.135787 2.890972 3.797274 2.660085 11 O 5.010711 3.522462 3.439589 2.588041 4.281970 12 H 5.633041 4.193657 4.274995 3.436113 5.052369 13 H 4.136348 2.691257 2.942501 2.336643 3.823361 6 7 8 9 10 6 H 0.000000 7 O 3.019122 0.000000 8 H 3.814256 2.517827 0.000000 9 H 2.697779 3.141275 1.789762 0.000000 10 H 3.403669 3.032549 1.781097 1.756550 0.000000 11 O 3.954589 2.848139 5.350012 5.564386 5.524745 12 H 4.871903 3.347311 5.856039 6.290899 6.100770 13 H 3.534185 1.890163 4.403536 4.757423 4.690797 11 12 13 11 O 0.000000 12 H 0.961909 0.000000 13 H 0.974926 1.541421 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210815 -0.409636 -0.001203 2 6 0 0.736650 -0.085501 0.002567 3 6 0 0.356309 1.374382 0.014897 4 1 0 -0.707620 1.496935 0.205048 5 1 0 0.943951 1.917697 0.758762 6 1 0 0.598416 1.809132 -0.960045 7 8 0 -0.098358 -0.970164 -0.008669 8 1 0 2.363773 -1.475363 -0.157454 9 1 0 2.729197 0.165159 -0.772600 10 1 0 2.645969 -0.116760 0.959180 11 8 0 -2.784894 -0.025366 -0.050864 12 1 0 -3.405544 -0.624184 0.375139 13 1 0 -1.924772 -0.483849 -0.029333 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1658140 2.1835917 1.8048508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.2564628764 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.2437761813 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.61D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000072 -0.000338 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704693306 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068355 -0.000158177 0.000195297 2 6 -0.000069961 0.000145746 0.000200671 3 6 -0.000223857 -0.000068048 -0.000089837 4 1 -0.000107817 0.000028834 0.000369946 5 1 0.000018128 -0.000010091 0.000011391 6 1 -0.000000642 0.000042931 -0.000013062 7 8 0.000048366 -0.000110500 -0.000359690 8 1 0.000017313 0.000027677 0.000061319 9 1 0.000021368 0.000044517 0.000018388 10 1 0.000021439 0.000023840 -0.000010033 11 8 -0.000036125 -0.000460812 -0.000974103 12 1 0.000051833 0.000158941 0.000215916 13 1 0.000328310 0.000335142 0.000373798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974103 RMS 0.000231967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404336 RMS 0.000120853 Search for a local minimum. Step number 20 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -2.94D-05 DEPred=-9.33D-07 R= 3.15D+01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.8947D+00 3.0217D-01 Trust test= 3.15D+01 RLast= 1.01D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00237 0.00254 0.00559 0.00983 Eigenvalues --- 0.01359 0.01782 0.03085 0.04232 0.05932 Eigenvalues --- 0.06993 0.07277 0.07375 0.09911 0.11305 Eigenvalues --- 0.11806 0.13353 0.16033 0.16137 0.16227 Eigenvalues --- 0.19715 0.25063 0.27770 0.29323 0.33970 Eigenvalues --- 0.34787 0.34811 0.34815 0.34824 0.34842 Eigenvalues --- 0.47843 0.49948 0.86652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.17466960D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38312 -0.22321 -0.40572 0.38086 0.02671 RFO-DIIS coefs: -0.16176 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00774411 RMS(Int)= 0.00045831 Iteration 2 RMS(Cart)= 0.00021490 RMS(Int)= 0.00035015 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00035015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85232 -0.00026 0.00049 -0.00030 0.00019 2.85251 R2 2.05588 -0.00003 0.00004 -0.00008 -0.00004 2.05584 R3 2.06505 0.00004 -0.00007 0.00009 0.00003 2.06508 R4 2.06791 -0.00001 0.00002 -0.00003 -0.00001 2.06790 R5 2.85096 -0.00010 -0.00013 0.00001 -0.00005 2.85092 R6 2.29894 -0.00035 -0.00020 0.00021 0.00015 2.29910 R7 2.05548 0.00003 0.00001 0.00009 0.00003 2.05551 R8 2.06478 0.00001 -0.00003 0.00006 0.00003 2.06481 R9 2.06848 0.00004 0.00006 0.00008 0.00014 2.06862 R10 4.89069 -0.00040 0.01168 -0.00766 0.00388 4.89457 R11 5.38220 -0.00015 0.00506 -0.00189 0.00297 5.38517 R12 3.57189 0.00011 0.00411 -0.00184 0.00253 3.57442 R13 1.81774 -0.00001 0.00006 -0.00010 -0.00003 1.81771 R14 1.84234 -0.00035 0.00034 -0.00033 0.00024 1.84258 A1 1.92627 -0.00007 0.00004 -0.00037 -0.00033 1.92595 A2 1.93062 -0.00005 0.00036 -0.00025 0.00010 1.93073 A3 1.90574 0.00005 -0.00034 0.00047 0.00013 1.90587 A4 1.92536 0.00003 0.00013 -0.00009 0.00004 1.92540 A5 1.90956 0.00004 -0.00030 0.00033 0.00003 1.90958 A6 1.86514 0.00000 0.00010 -0.00007 0.00004 1.86517 A7 2.04210 0.00000 -0.00113 -0.00008 -0.00127 2.04083 A8 2.11084 -0.00013 -0.00028 -0.00005 -0.00039 2.11045 A9 2.13024 0.00013 0.00141 0.00013 0.00166 2.13190 A10 1.93590 0.00004 0.00260 0.00030 0.00283 1.93873 A11 1.92960 -0.00001 -0.00035 0.00030 0.00002 1.92962 A12 1.89789 -0.00001 -0.00096 -0.00010 -0.00111 1.89679 A13 1.92946 -0.00006 -0.00044 -0.00037 -0.00084 1.92862 A14 1.90425 0.00003 -0.00079 0.00003 -0.00070 1.90355 A15 1.86494 0.00001 -0.00018 -0.00018 -0.00037 1.86458 A16 2.34834 -0.00013 -0.00557 -0.00020 -0.00605 2.34229 A17 1.98924 -0.00012 -0.00057 -0.00182 -0.00264 1.98660 A18 2.06716 -0.00023 -0.00131 -0.00196 -0.00286 2.06430 A19 0.97225 0.00006 0.00024 0.00117 0.00153 0.97378 A20 2.56858 0.00011 0.03352 0.00006 0.03313 2.60171 A21 1.12221 -0.00011 -0.00128 0.00141 0.00147 1.12368 A22 1.84077 0.00027 -0.00219 0.00258 0.00232 1.84309 A23 3.54083 0.00017 0.03376 0.00123 0.03466 3.57549 A24 4.88719 -0.00001 0.02395 -0.00063 0.02373 4.91092 D1 -2.99662 0.00002 0.00363 -0.00067 0.00296 -2.99366 D2 0.14060 0.00003 0.00359 -0.00019 0.00338 0.14398 D3 -0.86092 -0.00003 0.00406 -0.00121 0.00286 -0.85806 D4 2.27631 -0.00001 0.00402 -0.00073 0.00327 2.27958 D5 1.18690 -0.00002 0.00419 -0.00116 0.00305 1.18995 D6 -1.95906 -0.00001 0.00415 -0.00068 0.00346 -1.95559 D7 -2.95514 0.00007 0.00674 0.00267 0.00945 -2.94569 D8 -0.80831 0.00002 0.00773 0.00262 0.01037 -0.79794 D9 1.23399 0.00001 0.00674 0.00251 0.00929 1.24327 D10 0.19087 0.00005 0.00679 0.00219 0.00904 0.19991 D11 2.33770 0.00000 0.00778 0.00213 0.00996 2.34766 D12 -1.90319 -0.00000 0.00679 0.00202 0.00887 -1.89432 D13 -3.12104 -0.00002 -0.00168 -0.00217 -0.00365 -3.12469 D14 -3.12571 0.00011 -0.00310 0.00142 -0.00182 -3.12753 D15 0.01597 -0.00001 -0.00173 -0.00167 -0.00323 0.01274 D16 0.01129 0.00012 -0.00315 0.00192 -0.00139 0.00990 D17 -0.38022 -0.00004 -0.00808 -0.00193 -0.00988 -0.39010 D18 -2.52713 -0.00002 -0.00913 -0.00226 -0.01129 -2.53842 D19 1.71005 -0.00001 -0.00818 -0.00185 -0.00994 1.70011 D20 0.30176 0.00002 0.00516 0.00092 0.00600 0.30776 D21 1.69776 0.00003 -0.01879 0.00155 -0.01773 1.68003 D22 0.32834 -0.00024 0.00790 -0.00599 0.00262 0.33096 D23 -0.10630 -0.00002 -0.00113 0.00057 -0.00070 -0.10700 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.032578 0.001800 NO RMS Displacement 0.007805 0.001200 NO Predicted change in Energy=-5.598829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017432 -0.084397 -0.063392 2 6 0 0.075412 -0.076545 1.444957 3 6 0 1.435299 0.093749 2.075594 4 1 0 1.399508 -0.109400 3.143586 5 1 0 2.168357 -0.552911 1.587398 6 1 0 1.767861 1.124805 1.918684 7 8 0 -0.935969 -0.198588 2.110089 8 1 0 -1.016080 -0.062250 -0.402362 9 1 0 0.569769 0.764329 -0.474222 10 1 0 0.503524 -0.990619 -0.437476 11 8 0 -0.483623 -0.097901 4.921867 12 1 0 -1.138762 -0.582455 5.432977 13 1 0 -0.779737 -0.155047 3.994626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509483 0.000000 3 C 2.572420 1.508641 0.000000 4 H 3.492200 2.153984 1.087730 0.000000 5 H 2.751561 2.151193 1.092648 1.791522 0.000000 6 H 2.907713 2.128859 1.094666 1.777450 1.756382 7 O 2.376138 1.216630 2.389470 2.555489 3.167900 8 H 1.087906 2.145727 3.489106 4.290808 3.786889 9 H 1.092792 2.152836 2.774956 3.813188 2.922478 10 H 1.094286 2.135969 2.891295 3.795173 2.657700 11 O 5.010394 3.521630 3.438061 2.590096 4.284707 12 H 5.638699 4.199342 4.284281 3.450784 5.072119 13 H 4.136180 2.690401 2.941253 2.339970 3.826787 6 7 8 9 10 6 H 0.000000 7 O 3.016405 0.000000 8 H 3.814011 2.517422 0.000000 9 H 2.700253 3.142152 1.789780 0.000000 10 H 3.409554 3.031426 1.781095 1.756582 0.000000 11 O 3.947569 2.849711 5.350906 5.565146 5.522134 12 H 4.869646 3.351129 5.859765 6.295070 6.109495 13 H 3.526728 1.891504 4.404313 4.757838 4.689187 11 12 13 11 O 0.000000 12 H 0.961891 0.000000 13 H 0.975051 1.542864 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210769 -0.408764 0.000000 2 6 0 0.736200 -0.085991 0.001974 3 6 0 0.356336 1.373995 0.013832 4 1 0 -0.705711 1.500341 0.211947 5 1 0 0.950650 1.919134 0.751051 6 1 0 0.591383 1.805343 -0.964425 7 8 0 -0.097671 -0.971828 -0.009841 8 1 0 2.364655 -1.473921 -0.159057 9 1 0 2.730128 0.168616 -0.768824 10 1 0 2.643986 -0.118385 0.962011 11 8 0 -2.784541 -0.022997 -0.045942 12 1 0 -3.412580 -0.635574 0.348455 13 1 0 -1.924648 -0.482395 -0.029731 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1632873 2.1837914 1.8045526 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.2426671121 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.2299811504 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.62D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000114 -0.000049 0.000010 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704701589 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114154 -0.000066875 0.000208453 2 6 -0.000189981 -0.000041719 0.000109253 3 6 -0.000069600 -0.000053236 -0.000063163 4 1 -0.000324135 0.000044481 0.000357137 5 1 -0.000019105 0.000003224 -0.000001229 6 1 -0.000006736 0.000040644 0.000013011 7 8 0.000348294 -0.000005517 -0.000239315 8 1 0.000007881 0.000015639 0.000028159 9 1 0.000019471 0.000035377 0.000012808 10 1 0.000016458 0.000015184 0.000017049 11 8 0.000088602 -0.000287585 -0.001045116 12 1 0.000014867 0.000127290 0.000023949 13 1 0.000228138 0.000173094 0.000579005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045116 RMS 0.000235263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478315 RMS 0.000124673 Search for a local minimum. Step number 21 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -8.28D-06 DEPred=-5.60D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 2.8947D+00 1.9634D-01 Trust test= 1.48D+00 RLast= 6.54D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00062 0.00235 0.00253 0.00562 0.00938 Eigenvalues --- 0.01256 0.01448 0.02345 0.03827 0.05825 Eigenvalues --- 0.07003 0.07277 0.07438 0.09489 0.11320 Eigenvalues --- 0.11741 0.14288 0.16023 0.16133 0.16240 Eigenvalues --- 0.19655 0.25033 0.27726 0.28864 0.33967 Eigenvalues --- 0.34772 0.34811 0.34815 0.34820 0.34854 Eigenvalues --- 0.48049 0.50381 0.85746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.48118001D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.53635 -1.26939 -1.25849 1.24715 -0.18138 RFO-DIIS coefs: -0.07691 0.00266 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00761575 RMS(Int)= 0.00029441 Iteration 2 RMS(Cart)= 0.00016232 RMS(Int)= 0.00014429 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85251 -0.00026 -0.00009 0.00000 -0.00009 2.85242 R2 2.05584 -0.00002 -0.00010 0.00004 -0.00006 2.05579 R3 2.06508 0.00003 0.00017 0.00001 0.00018 2.06526 R4 2.06790 -0.00001 -0.00011 -0.00002 -0.00012 2.06778 R5 2.85092 -0.00009 -0.00044 0.00004 -0.00044 2.85048 R6 2.29910 -0.00048 -0.00014 -0.00021 -0.00039 2.29870 R7 2.05551 0.00002 0.00036 0.00009 0.00045 2.05596 R8 2.06481 -0.00001 0.00005 -0.00003 0.00003 2.06483 R9 2.06862 0.00003 0.00033 -0.00005 0.00029 2.06891 R10 4.89457 -0.00048 -0.00948 -0.01098 -0.02043 4.87414 R11 5.38517 -0.00027 -0.00090 -0.00366 -0.00450 5.38067 R12 3.57442 0.00016 -0.00039 -0.00230 -0.00274 3.57168 R13 1.81771 -0.00006 -0.00024 0.00008 -0.00016 1.81755 R14 1.84258 -0.00047 0.00023 -0.00084 -0.00065 1.84193 A1 1.92595 -0.00002 -0.00078 0.00038 -0.00040 1.92554 A2 1.93073 -0.00004 -0.00034 -0.00007 -0.00042 1.93031 A3 1.90587 -0.00001 0.00091 -0.00024 0.00067 1.90654 A4 1.92540 0.00002 -0.00027 0.00002 -0.00025 1.92515 A5 1.90958 0.00003 0.00060 -0.00005 0.00055 1.91013 A6 1.86517 0.00002 -0.00007 -0.00004 -0.00011 1.86506 A7 2.04083 0.00009 -0.00157 0.00026 -0.00125 2.03957 A8 2.11045 -0.00014 -0.00093 0.00007 -0.00081 2.10964 A9 2.13190 0.00005 0.00250 -0.00034 0.00205 2.13396 A10 1.93873 -0.00003 0.00499 -0.00020 0.00472 1.94345 A11 1.92962 -0.00002 -0.00057 -0.00009 -0.00064 1.92898 A12 1.89679 0.00002 -0.00154 -0.00001 -0.00154 1.89525 A13 1.92862 0.00001 -0.00140 0.00037 -0.00102 1.92760 A14 1.90355 0.00001 -0.00092 -0.00023 -0.00110 1.90245 A15 1.86458 0.00001 -0.00082 0.00015 -0.00068 1.86390 A16 2.34229 -0.00004 -0.00742 0.00028 -0.00710 2.33518 A17 1.98660 0.00000 -0.00627 -0.00176 -0.00793 1.97867 A18 2.06430 -0.00005 -0.00519 -0.00112 -0.00651 2.05779 A19 0.97378 0.00001 0.00434 0.00121 0.00549 0.97927 A20 2.60171 0.00008 0.02941 0.00009 0.02969 2.63140 A21 1.12368 -0.00004 0.00715 0.00227 0.00884 1.13252 A22 1.84309 0.00011 0.00132 -0.00073 -0.00021 1.84288 A23 3.57549 0.00009 0.03375 0.00130 0.03518 3.61067 A24 4.91092 0.00003 0.02185 -0.00439 0.01728 4.92820 D1 -2.99366 0.00001 0.00068 -0.00117 -0.00049 -2.99415 D2 0.14398 0.00001 -0.00042 -0.00141 -0.00182 0.14216 D3 -0.85806 -0.00000 -0.00042 -0.00094 -0.00136 -0.85942 D4 2.27958 -0.00001 -0.00152 -0.00118 -0.00269 2.27689 D5 1.18995 -0.00001 -0.00015 -0.00118 -0.00134 1.18861 D6 -1.95559 -0.00002 -0.00125 -0.00142 -0.00267 -1.95826 D7 -2.94569 0.00002 0.00915 0.00166 0.01084 -2.93484 D8 -0.79794 -0.00000 0.01045 0.00194 0.01239 -0.78555 D9 1.24327 0.00001 0.00822 0.00207 0.01030 1.25357 D10 0.19991 0.00003 0.01026 0.00190 0.01220 0.21211 D11 2.34766 0.00001 0.01156 0.00218 0.01374 2.36140 D12 -1.89432 0.00002 0.00933 0.00230 0.01166 -1.88266 D13 -3.12469 0.00000 -0.00525 -0.00037 -0.00563 -3.13033 D14 -3.12753 0.00007 -0.00064 -0.00127 -0.00183 -3.12937 D15 0.01274 -0.00001 -0.00641 -0.00061 -0.00704 0.00570 D16 0.00990 0.00006 -0.00180 -0.00152 -0.00324 0.00666 D17 -0.39010 -0.00003 -0.00719 -0.00323 -0.01043 -0.40052 D18 -2.53842 0.00000 -0.00897 -0.00325 -0.01219 -2.55061 D19 1.70011 -0.00002 -0.00661 -0.00351 -0.01012 1.68999 D20 0.30776 0.00002 0.00251 0.00235 0.00487 0.31263 D21 1.68003 -0.00001 -0.01934 0.00674 -0.01241 1.66761 D22 0.33096 -0.00011 -0.00628 0.00424 -0.00231 0.32865 D23 -0.10700 -0.00002 0.00191 -0.00043 0.00148 -0.10552 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.029460 0.001800 NO RMS Displacement 0.007679 0.001200 NO Predicted change in Energy=-6.362905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018087 -0.085592 -0.062270 2 6 0 0.072991 -0.077261 1.446141 3 6 0 1.432249 0.092648 2.077681 4 1 0 1.402764 -0.119584 3.144342 5 1 0 2.167540 -0.545561 1.581752 6 1 0 1.759429 1.126785 1.928888 7 8 0 -0.940327 -0.197252 2.108312 8 1 0 -1.014841 -0.063547 -0.402926 9 1 0 0.570671 0.763708 -0.471834 10 1 0 0.505535 -0.991247 -0.435770 11 8 0 -0.472231 -0.108477 4.915496 12 1 0 -1.141919 -0.566866 5.431699 13 1 0 -0.776956 -0.154985 3.990817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509433 0.000000 3 C 2.571190 1.508407 0.000000 4 H 3.492971 2.157307 1.087969 0.000000 5 H 2.744910 2.150542 1.092662 1.791097 0.000000 6 H 2.909784 2.127638 1.094818 1.777069 1.756076 7 O 2.375385 1.216422 2.390417 2.563096 3.171344 8 H 1.087875 2.145371 3.487988 4.293141 3.781380 9 H 1.092887 2.152567 2.773566 3.814356 2.912283 10 H 1.094221 2.136365 2.889821 3.792363 2.651659 11 O 5.001909 3.512074 3.423549 2.579286 4.274726 12 H 5.635684 4.195282 4.279105 3.450721 5.076916 13 H 4.130911 2.683995 2.932917 2.338580 3.824423 6 7 8 9 10 6 H 0.000000 7 O 3.012299 0.000000 8 H 3.814554 2.515899 0.000000 9 H 2.703412 3.140655 1.789679 0.000000 10 H 3.413198 3.032046 1.781361 1.756533 0.000000 11 O 3.927595 2.847327 5.346218 5.556228 5.511021 12 H 4.853448 3.349948 5.857673 6.289284 6.109125 13 H 3.511088 1.890053 4.401128 4.751353 4.683887 11 12 13 11 O 0.000000 12 H 0.961805 0.000000 13 H 0.974705 1.542395 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209803 -0.403175 0.002837 2 6 0 0.733912 -0.086734 0.001539 3 6 0 0.349657 1.371872 0.011996 4 1 0 -0.710778 1.500670 0.218306 5 1 0 0.949836 1.920893 0.741565 6 1 0 0.576281 1.799548 -0.970023 7 8 0 -0.095265 -0.976641 -0.013077 8 1 0 2.368135 -1.467833 -0.154980 9 1 0 2.727754 0.175336 -0.766224 10 1 0 2.640622 -0.109544 0.964863 11 8 0 -2.777302 -0.021009 -0.039938 12 1 0 -3.411414 -0.644652 0.326176 13 1 0 -1.920136 -0.484992 -0.033798 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1656337 2.1920491 1.8099973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.3528156611 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.3401146098 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.61D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000172 -0.000059 -0.000706 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704715474 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088022 0.000038258 0.000121363 2 6 -0.000096523 -0.000040595 -0.000145548 3 6 0.000353486 -0.000054364 0.000003077 4 1 -0.000674761 0.000065832 0.000174605 5 1 -0.000016941 0.000025214 0.000008721 6 1 -0.000026664 0.000011349 0.000038183 7 8 0.000216231 0.000008405 0.000151101 8 1 0.000000896 -0.000007122 -0.000007626 9 1 0.000008959 0.000001600 0.000013109 10 1 0.000005710 -0.000015200 0.000021851 11 8 0.000144447 -0.000152966 -0.000702396 12 1 -0.000006334 0.000078320 0.000107215 13 1 0.000179516 0.000041270 0.000216345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702396 RMS 0.000188395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441265 RMS 0.000096150 Search for a local minimum. Step number 22 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -1.39D-05 DEPred=-6.36D-06 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 2.8947D+00 2.0514D-01 Trust test= 2.18D+00 RLast= 6.84D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00055 0.00224 0.00270 0.00473 0.00846 Eigenvalues --- 0.00968 0.01404 0.02105 0.03714 0.05795 Eigenvalues --- 0.07018 0.07272 0.07497 0.09616 0.11359 Eigenvalues --- 0.11925 0.15890 0.16127 0.16178 0.17692 Eigenvalues --- 0.19905 0.24971 0.27850 0.28837 0.34190 Eigenvalues --- 0.34778 0.34814 0.34818 0.34831 0.34891 Eigenvalues --- 0.47236 0.49748 0.81862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.52887207D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85265 -2.00000 0.80495 0.94973 -0.60734 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01155011 RMS(Int)= 0.00045615 Iteration 2 RMS(Cart)= 0.00025307 RMS(Int)= 0.00021566 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00021566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85242 -0.00015 -0.00034 -0.00038 -0.00072 2.85169 R2 2.05579 0.00000 0.00002 -0.00008 -0.00006 2.05572 R3 2.06526 0.00000 0.00002 0.00014 0.00016 2.06542 R4 2.06778 0.00001 -0.00000 -0.00005 -0.00005 2.06773 R5 2.85048 0.00002 0.00010 -0.00035 -0.00021 2.85027 R6 2.29870 -0.00012 -0.00026 -0.00019 -0.00037 2.29834 R7 2.05596 -0.00006 0.00008 0.00040 0.00042 2.05639 R8 2.06483 -0.00003 -0.00007 -0.00005 -0.00012 2.06471 R9 2.06891 -0.00000 -0.00002 0.00029 0.00027 2.06918 R10 4.87414 -0.00044 -0.00632 -0.03057 -0.03698 4.83716 R11 5.38067 -0.00018 -0.00504 -0.00662 -0.01175 5.36892 R12 3.57168 0.00003 -0.00326 -0.00569 -0.00880 3.56288 R13 1.81755 0.00002 -0.00003 -0.00007 -0.00010 1.81745 R14 1.84193 -0.00024 -0.00139 0.00015 -0.00111 1.84081 A1 1.92554 0.00002 0.00030 -0.00044 -0.00014 1.92541 A2 1.93031 -0.00002 0.00002 -0.00053 -0.00051 1.92980 A3 1.90654 -0.00004 -0.00038 0.00061 0.00023 1.90678 A4 1.92515 0.00001 0.00014 -0.00014 -0.00000 1.92515 A5 1.91013 0.00001 -0.00005 0.00055 0.00050 1.91063 A6 1.86506 0.00002 -0.00006 -0.00001 -0.00007 1.86500 A7 2.03957 0.00013 0.00087 -0.00102 -0.00018 2.03939 A8 2.10964 -0.00004 0.00038 -0.00076 -0.00040 2.10924 A9 2.13396 -0.00009 -0.00125 0.00179 0.00057 2.13453 A10 1.94345 -0.00019 -0.00144 0.00372 0.00218 1.94563 A11 1.92898 0.00005 0.00054 0.00011 0.00071 1.92969 A12 1.89525 0.00005 0.00013 -0.00180 -0.00166 1.89359 A13 1.92760 0.00010 0.00066 -0.00074 -0.00006 1.92754 A14 1.90245 -0.00000 -0.00021 -0.00122 -0.00138 1.90106 A15 1.86390 0.00000 0.00035 -0.00030 0.00005 1.86395 A16 2.33518 0.00028 0.00061 -0.00623 -0.00586 2.32933 A17 1.97867 0.00009 0.00056 -0.00978 -0.00939 1.96928 A18 2.05779 0.00006 0.00100 -0.00843 -0.00717 2.05062 A19 0.97927 -0.00008 0.00013 0.00624 0.00646 0.98573 A20 2.63140 0.00012 0.00437 0.03454 0.03863 2.67003 A21 1.13252 -0.00011 0.00095 0.00927 0.01108 1.14360 A22 1.84288 0.00014 -0.00004 0.00091 0.00205 1.84492 A23 3.61067 0.00004 0.00450 0.04078 0.04509 3.65576 A24 4.92820 0.00002 -0.00399 0.01826 0.01448 4.94268 D1 -2.99415 -0.00001 0.00077 0.00027 0.00105 -2.99310 D2 0.14216 -0.00001 0.00034 -0.00023 0.00010 0.14226 D3 -0.85942 0.00001 0.00117 -0.00057 0.00061 -0.85881 D4 2.27689 0.00001 0.00074 -0.00107 -0.00034 2.27655 D5 1.18861 -0.00000 0.00089 -0.00052 0.00037 1.18898 D6 -1.95826 -0.00000 0.00045 -0.00102 -0.00058 -1.95884 D7 -2.93484 -0.00006 0.00334 0.01422 0.01758 -2.91727 D8 -0.78555 -0.00003 0.00356 0.01597 0.01954 -0.76601 D9 1.25357 0.00003 0.00439 0.01461 0.01902 1.27259 D10 0.21211 -0.00006 0.00378 0.01474 0.01854 0.23065 D11 2.36140 -0.00003 0.00401 0.01649 0.02051 2.38191 D12 -1.88266 0.00003 0.00483 0.01512 0.01999 -1.86267 D13 -3.13033 -0.00002 -0.00069 -0.00652 -0.00711 -3.13743 D14 -3.12937 -0.00001 -0.00092 -0.00264 -0.00363 -3.13299 D15 0.00570 -0.00001 -0.00115 -0.00706 -0.00811 -0.00242 D16 0.00666 -0.00000 -0.00138 -0.00317 -0.00463 0.00202 D17 -0.40052 -0.00001 -0.00607 -0.01592 -0.02193 -0.42245 D18 -2.55061 -0.00001 -0.00624 -0.01815 -0.02433 -2.57494 D19 1.68999 -0.00007 -0.00693 -0.01663 -0.02353 1.66646 D20 0.31263 0.00004 0.00454 0.00924 0.01370 0.32633 D21 1.66761 0.00001 0.00853 -0.00901 -0.00077 1.66684 D22 0.32865 0.00001 0.00517 0.00211 0.00768 0.33633 D23 -0.10552 0.00002 -0.00080 0.00014 -0.00074 -0.10626 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.043161 0.001800 NO RMS Displacement 0.011618 0.001200 NO Predicted change in Energy=-5.400136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018605 -0.087302 -0.061289 2 6 0 0.070086 -0.077967 1.446855 3 6 0 1.428066 0.091227 2.081064 4 1 0 1.402215 -0.136852 3.144772 5 1 0 2.168448 -0.532805 1.574911 6 1 0 1.746344 1.130475 1.948367 7 8 0 -0.945047 -0.195660 2.106296 8 1 0 -1.013518 -0.063547 -0.404156 9 1 0 0.573528 0.761129 -0.469721 10 1 0 0.505732 -0.993723 -0.433273 11 8 0 -0.456930 -0.121301 4.904171 12 1 0 -1.141630 -0.544026 5.430914 13 1 0 -0.772909 -0.156878 3.983415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509051 0.000000 3 C 2.570628 1.508296 0.000000 4 H 3.492228 2.158925 1.088193 0.000000 5 H 2.738147 2.150907 1.092599 1.791189 0.000000 6 H 2.916639 2.126426 1.094964 1.776493 1.756172 7 O 2.374613 1.216227 2.390524 2.567397 3.176458 8 H 1.087842 2.144912 3.487349 4.293720 3.776482 9 H 1.092974 2.151930 2.772275 3.815450 2.898026 10 H 1.094196 2.136184 2.889586 3.786862 2.647617 11 O 4.988294 3.497522 3.401223 2.559716 4.259803 12 H 5.631966 4.190250 4.269471 3.444326 5.081880 13 H 4.122010 2.674136 2.919724 2.331284 3.820183 6 7 8 9 10 6 H 0.000000 7 O 3.004523 0.000000 8 H 3.817970 2.514858 0.000000 9 H 2.712760 3.139647 1.789723 0.000000 10 H 3.423967 3.031679 1.781628 1.756540 0.000000 11 O 3.893345 2.841108 5.337739 5.542495 5.493283 12 H 4.824156 3.348595 5.856220 6.281934 6.107760 13 H 3.485016 1.885394 4.395154 4.741946 4.673582 11 12 13 11 O 0.000000 12 H 0.961753 0.000000 13 H 0.974115 1.543079 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.208541 -0.395505 0.006289 2 6 0 0.731288 -0.087401 0.000743 3 6 0 0.339145 1.368999 0.009674 4 1 0 -0.718939 1.495357 0.230256 5 1 0 0.947471 1.925841 0.726360 6 1 0 0.548727 1.791208 -0.978637 7 8 0 -0.092360 -0.982107 -0.016926 8 1 0 2.373153 -1.459134 -0.151815 9 1 0 2.725064 0.186409 -0.761288 10 1 0 2.635150 -0.099624 0.969473 11 8 0 -2.765420 -0.019606 -0.032319 12 1 0 -3.410056 -0.653352 0.295979 13 1 0 -1.912172 -0.489553 -0.036599 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1751271 2.2051324 1.8189614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.5419877387 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.5292631094 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.60D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000230 -0.000110 -0.001130 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704731328 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037420 0.000150179 -0.000031329 2 6 0.000129138 -0.000100778 -0.000233088 3 6 0.000611072 -0.000052616 0.000055733 4 1 -0.000829620 0.000110377 0.000015196 5 1 -0.000027548 0.000039441 0.000008887 6 1 -0.000029336 -0.000014009 0.000051226 7 8 -0.000083235 0.000028159 0.000391510 8 1 -0.000009030 -0.000025403 -0.000045082 9 1 -0.000001920 -0.000031908 -0.000007937 10 1 -0.000007940 -0.000027146 0.000019817 11 8 0.000409159 0.000027983 0.000063296 12 1 -0.000034845 0.000049994 0.000014996 13 1 -0.000088476 -0.000154274 -0.000303227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829620 RMS 0.000206180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483270 RMS 0.000114752 Search for a local minimum. Step number 23 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -1.59D-05 DEPred=-5.40D-06 R= 2.94D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 2.8947D+00 2.9876D-01 Trust test= 2.94D+00 RLast= 9.96D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00189 0.00275 0.00361 0.00735 Eigenvalues --- 0.00945 0.01404 0.01997 0.03673 0.05819 Eigenvalues --- 0.07026 0.07270 0.07486 0.09725 0.11378 Eigenvalues --- 0.11862 0.15070 0.16099 0.16134 0.16771 Eigenvalues --- 0.19912 0.24949 0.27794 0.29169 0.34098 Eigenvalues --- 0.34780 0.34814 0.34817 0.34835 0.34918 Eigenvalues --- 0.47650 0.50007 0.87869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.90166754D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27852 -1.02762 -0.80753 0.64033 -0.08370 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01465329 RMS(Int)= 0.00043668 Iteration 2 RMS(Cart)= 0.00028602 RMS(Int)= 0.00007333 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85169 0.00007 -0.00091 0.00020 -0.00070 2.85099 R2 2.05572 0.00002 -0.00007 0.00002 -0.00005 2.05568 R3 2.06542 -0.00002 0.00023 -0.00006 0.00017 2.06559 R4 2.06773 0.00001 -0.00009 0.00006 -0.00003 2.06770 R5 2.85027 0.00008 -0.00040 0.00026 -0.00018 2.85009 R6 2.29834 0.00029 -0.00065 0.00038 -0.00027 2.29807 R7 2.05639 -0.00012 0.00064 -0.00020 0.00039 2.05678 R8 2.06471 -0.00005 -0.00016 -0.00008 -0.00024 2.06448 R9 2.06918 -0.00003 0.00036 -0.00008 0.00028 2.06946 R10 4.83716 -0.00035 -0.05398 -0.00365 -0.05765 4.77951 R11 5.36892 0.00002 -0.01610 0.00476 -0.01132 5.35759 R12 3.56288 -0.00012 -0.01188 0.00440 -0.00745 3.55543 R13 1.81745 0.00001 -0.00012 -0.00008 -0.00021 1.81724 R14 1.84081 0.00019 -0.00151 0.00051 -0.00096 1.83985 A1 1.92541 0.00006 -0.00010 0.00016 0.00005 1.92546 A2 1.92980 0.00003 -0.00078 0.00029 -0.00050 1.92930 A3 1.90678 -0.00006 0.00040 -0.00030 0.00010 1.90688 A4 1.92515 -0.00001 -0.00011 0.00014 0.00004 1.92519 A5 1.91063 -0.00002 0.00073 -0.00028 0.00045 1.91108 A6 1.86500 0.00000 -0.00012 -0.00003 -0.00015 1.86485 A7 2.03939 0.00011 -0.00014 0.00037 0.00028 2.03968 A8 2.10924 0.00005 -0.00061 0.00036 -0.00018 2.10906 A9 2.13453 -0.00016 0.00074 -0.00073 -0.00011 2.13442 A10 1.94563 -0.00025 0.00306 -0.00198 0.00087 1.94650 A11 1.92969 0.00007 0.00057 0.00066 0.00128 1.93098 A12 1.89359 0.00006 -0.00207 0.00026 -0.00176 1.89183 A13 1.92754 0.00016 -0.00004 0.00067 0.00068 1.92821 A14 1.90106 -0.00003 -0.00176 0.00004 -0.00164 1.89943 A15 1.86395 -0.00000 0.00001 0.00044 0.00044 1.86439 A16 2.32933 0.00048 -0.00669 0.00348 -0.00338 2.32595 A17 1.96928 0.00007 -0.01326 -0.00042 -0.01364 1.95564 A18 2.05062 0.00013 -0.01000 -0.00025 -0.01033 2.04029 A19 0.98573 -0.00011 0.00900 -0.00139 0.00758 0.99331 A20 2.67003 0.00011 0.04226 -0.00199 0.04035 2.71038 A21 1.14360 -0.00002 0.01571 -0.00118 0.01427 1.15788 A22 1.84492 0.00000 0.00066 0.00016 0.00051 1.84543 A23 3.65576 -0.00000 0.05126 -0.00338 0.04793 3.70369 A24 4.94268 0.00003 0.01343 -0.00293 0.01040 4.95308 D1 -2.99310 -0.00002 -0.00023 0.00163 0.00140 -2.99170 D2 0.14226 -0.00002 -0.00217 0.00185 -0.00032 0.14194 D3 -0.85881 0.00003 -0.00097 0.00212 0.00115 -0.85766 D4 2.27655 0.00002 -0.00290 0.00233 -0.00057 2.27598 D5 1.18898 0.00001 -0.00132 0.00207 0.00074 1.18972 D6 -1.95884 0.00001 -0.00326 0.00228 -0.00098 -1.95982 D7 -2.91727 -0.00013 0.02052 -0.00094 0.01961 -2.89766 D8 -0.76601 -0.00005 0.02304 -0.00101 0.02202 -0.74399 D9 1.27259 0.00002 0.02215 0.00005 0.02224 1.29483 D10 0.23065 -0.00012 0.02248 -0.00116 0.02136 0.25201 D11 2.38191 -0.00005 0.02500 -0.00123 0.02377 2.40568 D12 -1.86267 0.00003 0.02412 -0.00017 0.02398 -1.83869 D13 -3.13743 -0.00001 -0.00849 0.00268 -0.00579 3.13997 D14 -3.13299 -0.00007 -0.00413 0.00126 -0.00284 -3.13583 D15 -0.00242 -0.00002 -0.01053 0.00291 -0.00760 -0.01002 D16 0.00202 -0.00008 -0.00618 0.00149 -0.00465 -0.00263 D17 -0.42245 0.00001 -0.02599 -0.00407 -0.03005 -0.45250 D18 -2.57494 -0.00001 -0.02885 -0.00400 -0.03281 -2.60775 D19 1.66646 -0.00008 -0.02780 -0.00495 -0.03276 1.63370 D20 0.32633 0.00004 0.01587 0.00445 0.02024 0.34657 D21 1.66684 0.00001 0.00244 0.00737 0.00984 1.67668 D22 0.33633 0.00016 0.00832 0.00763 0.01588 0.35221 D23 -0.10626 0.00006 -0.00030 -0.00265 -0.00299 -0.10925 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.052068 0.001800 NO RMS Displacement 0.014746 0.001200 NO Predicted change in Energy=-9.512071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019766 -0.088846 -0.061145 2 6 0 0.065552 -0.079749 1.446812 3 6 0 1.420957 0.088595 2.086506 4 1 0 1.395894 -0.158440 3.146204 5 1 0 2.168446 -0.518168 1.570175 6 1 0 1.728596 1.133612 1.974377 7 8 0 -0.952333 -0.195203 2.102134 8 1 0 -1.010964 -0.063062 -0.407955 9 1 0 0.577828 0.758920 -0.466918 10 1 0 0.507107 -0.995804 -0.431493 11 8 0 -0.436598 -0.133089 4.889253 12 1 0 -1.133149 -0.516472 5.430170 13 1 0 -0.768112 -0.159525 3.974207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508679 0.000000 3 C 2.570452 1.508201 0.000000 4 H 3.490796 2.159614 1.088400 0.000000 5 H 2.731730 2.151648 1.092474 1.791677 0.000000 6 H 2.925380 2.125154 1.095113 1.775744 1.756480 7 O 2.374039 1.216087 2.390249 2.570137 3.182223 8 H 1.087817 2.144604 3.487058 4.293496 3.772104 9 H 1.093065 2.151314 2.771313 3.816468 2.882840 10 H 1.094181 2.135920 2.889872 3.780348 2.644779 11 O 4.971586 3.479282 3.369725 2.529208 4.236840 12 H 5.627309 4.182673 4.250841 3.426477 5.079379 13 H 4.112154 2.662534 2.901207 2.317005 3.812002 6 7 8 9 10 6 H 0.000000 7 O 2.994903 0.000000 8 H 3.822659 2.514248 0.000000 9 H 2.724808 3.138752 1.789801 0.000000 10 H 3.437245 3.031532 1.781881 1.756505 0.000000 11 O 3.845659 2.835115 5.328716 5.523885 5.472220 12 H 4.780676 3.348393 5.856980 6.271340 6.105676 13 H 3.450372 1.881454 4.389946 4.730611 4.662160 11 12 13 11 O 0.000000 12 H 0.961643 0.000000 13 H 0.973607 1.542884 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.208040 -0.382929 0.009126 2 6 0 0.728429 -0.088333 0.000438 3 6 0 0.322674 1.364246 0.007427 4 1 0 -0.732794 1.482934 0.245151 5 1 0 0.938561 1.932691 0.708178 6 1 0 0.509642 1.780052 -0.988275 7 8 0 -0.086748 -0.990518 -0.019922 8 1 0 2.382720 -1.444891 -0.149205 9 1 0 2.720503 0.204190 -0.757336 10 1 0 2.630001 -0.083167 0.973140 11 8 0 -2.750063 -0.018609 -0.024824 12 1 0 -3.406742 -0.659599 0.262688 13 1 0 -1.902255 -0.497096 -0.038317 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1924617 2.2216327 1.8305682 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.7823643282 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.7696078591 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.59D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000375 -0.000157 -0.001891 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704745169 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017239 0.000217889 -0.000162661 2 6 0.000340704 -0.000062631 -0.000305883 3 6 0.000785650 -0.000056515 0.000102064 4 1 -0.000852172 0.000154431 -0.000144840 5 1 -0.000025977 0.000038513 0.000010074 6 1 -0.000026400 -0.000044356 0.000052209 7 8 -0.000389676 0.000010052 0.000577024 8 1 -0.000018092 -0.000041234 -0.000071736 9 1 -0.000014582 -0.000061286 -0.000015532 10 1 -0.000020780 -0.000038924 0.000012493 11 8 0.000551207 0.000138738 0.000685655 12 1 -0.000074292 -0.000004348 0.000099300 13 1 -0.000272829 -0.000250329 -0.000838166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852172 RMS 0.000313947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662558 RMS 0.000178353 Search for a local minimum. Step number 24 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -1.38D-05 DEPred=-9.51D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.8947D+00 3.6771D-01 Trust test= 1.46D+00 RLast= 1.23D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00046 0.00161 0.00256 0.00378 0.00704 Eigenvalues --- 0.00944 0.01402 0.01900 0.03712 0.05841 Eigenvalues --- 0.07026 0.07267 0.07418 0.09718 0.11317 Eigenvalues --- 0.11393 0.12862 0.16065 0.16133 0.16340 Eigenvalues --- 0.19676 0.24947 0.27733 0.29122 0.33880 Eigenvalues --- 0.34780 0.34814 0.34816 0.34834 0.34866 Eigenvalues --- 0.48353 0.51406 0.95122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.15704288D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08922 -2.00000 0.43262 0.81081 -0.39884 RFO-DIIS coefs: 0.06618 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01050202 RMS(Int)= 0.00012996 Iteration 2 RMS(Cart)= 0.00010502 RMS(Int)= 0.00008140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85099 0.00024 -0.00012 -0.00029 -0.00041 2.85058 R2 2.05568 0.00004 0.00002 0.00003 0.00005 2.05572 R3 2.06559 -0.00005 -0.00004 -0.00000 -0.00004 2.06556 R4 2.06770 0.00002 0.00007 0.00002 0.00009 2.06779 R5 2.85009 0.00013 0.00023 0.00002 0.00029 2.85038 R6 2.29807 0.00066 0.00028 -0.00004 0.00022 2.29830 R7 2.05678 -0.00017 -0.00017 0.00012 -0.00001 2.05677 R8 2.06448 -0.00004 -0.00015 -0.00016 -0.00031 2.06416 R9 2.06946 -0.00006 -0.00005 0.00006 0.00001 2.06948 R10 4.77951 -0.00019 -0.01852 -0.02905 -0.04753 4.73197 R11 5.35759 0.00024 0.00016 -0.00485 -0.00470 5.35289 R12 3.55543 -0.00029 0.00090 -0.00350 -0.00265 3.55278 R13 1.81724 0.00011 -0.00009 0.00016 0.00007 1.81731 R14 1.83985 0.00060 0.00019 0.00007 0.00022 1.84007 A1 1.92546 0.00009 0.00027 0.00028 0.00056 1.92602 A2 1.92930 0.00006 0.00013 -0.00006 0.00007 1.92938 A3 1.90688 -0.00007 -0.00039 -0.00034 -0.00072 1.90615 A4 1.92519 -0.00003 0.00019 0.00017 0.00036 1.92555 A5 1.91108 -0.00005 -0.00019 -0.00005 -0.00024 1.91084 A6 1.86485 -0.00000 -0.00004 -0.00003 -0.00007 1.86478 A7 2.03968 0.00009 0.00089 0.00057 0.00140 2.04108 A8 2.10906 0.00011 0.00051 -0.00010 0.00035 2.10941 A9 2.13442 -0.00020 -0.00140 -0.00047 -0.00176 2.13266 A10 1.94650 -0.00029 -0.00288 -0.00066 -0.00333 1.94317 A11 1.93098 0.00009 0.00119 0.00072 0.00183 1.93280 A12 1.89183 0.00007 0.00010 -0.00059 -0.00051 1.89131 A13 1.92821 0.00019 0.00114 0.00078 0.00197 1.93019 A14 1.89943 -0.00004 -0.00015 -0.00077 -0.00109 1.89833 A15 1.86439 -0.00001 0.00071 0.00051 0.00123 1.86562 A16 2.32595 0.00063 0.00366 0.00052 0.00416 2.33012 A17 1.95564 0.00004 -0.00281 -0.00608 -0.00893 1.94671 A18 2.04029 0.00015 -0.00194 -0.00437 -0.00626 2.03403 A19 0.99331 -0.00013 0.00009 0.00296 0.00303 0.99634 A20 2.71038 0.00012 0.00253 0.01812 0.02064 2.73102 A21 1.15788 -0.00001 0.00160 0.00598 0.00771 1.16559 A22 1.84543 -0.00003 0.00005 0.00046 0.00065 1.84608 A23 3.70369 -0.00002 0.00262 0.02108 0.02367 3.72735 A24 4.95308 0.00001 -0.00522 0.00088 -0.00424 4.94884 D1 -2.99170 -0.00003 0.00163 0.00109 0.00271 -2.98899 D2 0.14194 -0.00003 0.00152 0.00076 0.00228 0.14422 D3 -0.85766 0.00003 0.00215 0.00146 0.00360 -0.85406 D4 2.27598 0.00003 0.00204 0.00112 0.00317 2.27915 D5 1.18972 0.00002 0.00194 0.00119 0.00312 1.19284 D6 -1.95982 0.00002 0.00183 0.00086 0.00269 -1.95713 D7 -2.89766 -0.00017 0.00285 0.00679 0.00947 -2.88820 D8 -0.74399 -0.00006 0.00315 0.00785 0.01095 -0.73304 D9 1.29483 0.00001 0.00473 0.00852 0.01316 1.30799 D10 0.25201 -0.00017 0.00296 0.00713 0.00989 0.26190 D11 2.40568 -0.00007 0.00326 0.00818 0.01137 2.41705 D12 -1.83869 0.00001 0.00484 0.00886 0.01359 -1.82510 D13 3.13997 -0.00003 0.00167 -0.00123 0.00026 3.14022 D14 -3.13583 -0.00013 0.00052 -0.00188 -0.00145 -3.13728 D15 -0.01002 -0.00003 0.00155 -0.00157 -0.00018 -0.01020 D16 -0.00263 -0.00012 0.00041 -0.00223 -0.00189 -0.00452 D17 -0.45250 0.00003 -0.01040 -0.01275 -0.02324 -0.47575 D18 -2.60775 -0.00002 -0.01073 -0.01378 -0.02465 -2.63239 D19 1.63370 -0.00008 -0.01216 -0.01439 -0.02662 1.60708 D20 0.34657 0.00004 0.00886 0.00935 0.01837 0.36494 D21 1.67668 0.00004 0.01409 0.00847 0.02261 1.69929 D22 0.35221 0.00023 0.01185 0.01131 0.02312 0.37533 D23 -0.10925 0.00009 -0.00343 -0.00222 -0.00552 -0.11477 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.035291 0.001800 NO RMS Displacement 0.010541 0.001200 NO Predicted change in Energy=-2.483274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020712 -0.088818 -0.062612 2 6 0 0.062606 -0.081632 1.445251 3 6 0 1.415494 0.086641 2.090628 4 1 0 1.384995 -0.171823 3.147450 5 1 0 2.168870 -0.509561 1.570913 6 1 0 1.716392 1.135067 1.992885 7 8 0 -0.956811 -0.198100 2.098229 8 1 0 -1.008889 -0.060471 -0.412639 9 1 0 0.582315 0.757720 -0.466001 10 1 0 0.506914 -0.996814 -0.432052 11 8 0 -0.423108 -0.135869 4.879429 12 1 0 -1.121515 -0.497797 5.432658 13 1 0 -0.764985 -0.165774 3.968189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508462 0.000000 3 C 2.571507 1.508355 0.000000 4 H 3.488933 2.157389 1.088396 0.000000 5 H 2.731302 2.152965 1.092308 1.792762 0.000000 6 H 2.932284 2.124915 1.095120 1.775051 1.757156 7 O 2.374179 1.216205 2.389344 2.566244 3.185114 8 H 1.087842 2.144832 3.487925 4.291540 3.772839 9 H 1.093045 2.151161 2.771441 3.816461 2.876139 10 H 1.094228 2.135237 2.891939 3.776833 2.647901 11 O 4.962152 3.468780 3.347743 2.504053 4.219511 12 H 5.627605 4.180282 4.236408 3.407496 5.073446 13 H 4.107383 2.656539 2.888501 2.301317 3.804290 6 7 8 9 10 6 H 0.000000 7 O 2.989054 0.000000 8 H 3.826619 2.515176 0.000000 9 H 2.733979 3.139709 1.790032 0.000000 10 H 3.447908 3.030307 1.781790 1.756482 0.000000 11 O 3.811152 2.832628 5.324923 5.512077 5.460586 12 H 4.748895 3.351920 5.862716 6.266861 6.107015 13 H 3.428009 1.880051 4.388876 4.725473 4.655156 11 12 13 11 O 0.000000 12 H 0.961679 0.000000 13 H 0.973721 1.543381 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209023 -0.373084 0.008584 2 6 0 0.727624 -0.088739 0.000724 3 6 0 0.309793 1.360574 0.007194 4 1 0 -0.744559 1.467625 0.255160 5 1 0 0.927583 1.938196 0.698444 6 1 0 0.480203 1.773248 -0.992781 7 8 0 -0.081725 -0.996328 -0.019063 8 1 0 2.391613 -1.433402 -0.152000 9 1 0 2.717489 0.219816 -0.756060 10 1 0 2.628273 -0.072604 0.973611 11 8 0 -2.740374 -0.018904 -0.022755 12 1 0 -3.406388 -0.659709 0.242992 13 1 0 -1.896060 -0.503819 -0.033832 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2103901 2.2311888 1.8376049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9245087393 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9117325575 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.58D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000144 -0.000109 -0.001579 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704759113 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059559 0.000169602 -0.000180501 2 6 0.000367832 -0.000009024 -0.000164334 3 6 0.000503426 -0.000043850 0.000111131 4 1 -0.000532240 0.000144322 -0.000165398 5 1 -0.000009274 0.000013196 0.000006416 6 1 0.000003775 -0.000044416 0.000002933 7 8 -0.000451770 -0.000033260 0.000433835 8 1 -0.000010741 -0.000028553 -0.000045111 9 1 -0.000017300 -0.000048884 -0.000020893 10 1 -0.000018244 -0.000026146 -0.000002614 11 8 0.000456294 0.000090675 0.000743020 12 1 -0.000040428 -0.000000243 0.000071557 13 1 -0.000310888 -0.000183419 -0.000790043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790043 RMS 0.000265977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624475 RMS 0.000152123 Search for a local minimum. Step number 25 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -1.39D-05 DEPred=-2.48D-06 R= 5.62D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 2.8947D+00 2.6237D-01 Trust test= 5.62D+00 RLast= 8.75D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00058 0.00137 0.00241 0.00403 0.00648 Eigenvalues --- 0.00976 0.01391 0.01694 0.03751 0.05712 Eigenvalues --- 0.06348 0.07064 0.07280 0.08805 0.09869 Eigenvalues --- 0.11370 0.12213 0.16029 0.16134 0.16254 Eigenvalues --- 0.19381 0.24956 0.27730 0.28990 0.33719 Eigenvalues --- 0.34778 0.34805 0.34814 0.34820 0.34847 Eigenvalues --- 0.48015 0.50127 0.85310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.25854595D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94384 1.00672 -2.00000 0.75115 0.29828 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00709501 RMS(Int)= 0.00012428 Iteration 2 RMS(Cart)= 0.00003779 RMS(Int)= 0.00011482 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85058 0.00025 0.00014 -0.00005 0.00009 2.85067 R2 2.05572 0.00002 0.00004 0.00003 0.00006 2.05579 R3 2.06556 -0.00004 -0.00006 -0.00008 -0.00014 2.06542 R4 2.06779 0.00001 0.00005 0.00009 0.00014 2.06793 R5 2.85038 0.00006 0.00016 0.00012 0.00035 2.85073 R6 2.29830 0.00062 0.00024 0.00036 0.00056 2.29886 R7 2.05677 -0.00015 -0.00021 -0.00012 -0.00024 2.05653 R8 2.06416 -0.00002 -0.00009 -0.00014 -0.00023 2.06393 R9 2.06948 -0.00004 -0.00011 -0.00003 -0.00014 2.06934 R10 4.73197 -0.00006 -0.00723 -0.03166 -0.03883 4.69315 R11 5.35289 0.00026 0.00318 -0.00184 0.00127 5.35416 R12 3.55278 -0.00026 0.00313 -0.00105 0.00203 3.55482 R13 1.81731 0.00007 -0.00005 0.00012 0.00007 1.81738 R14 1.84007 0.00060 0.00044 0.00067 0.00107 1.84114 A1 1.92602 0.00005 0.00028 0.00027 0.00055 1.92657 A2 1.92938 0.00006 0.00018 0.00021 0.00039 1.92977 A3 1.90615 -0.00003 -0.00031 -0.00047 -0.00078 1.90538 A4 1.92555 -0.00003 0.00009 0.00026 0.00035 1.92590 A5 1.91084 -0.00004 -0.00024 -0.00029 -0.00053 1.91031 A6 1.86478 -0.00001 -0.00003 0.00000 -0.00003 1.86475 A7 2.04108 0.00001 0.00075 0.00058 0.00124 2.04233 A8 2.10941 0.00010 0.00046 0.00008 0.00046 2.10988 A9 2.13266 -0.00012 -0.00122 -0.00066 -0.00170 2.13096 A10 1.94317 -0.00019 -0.00268 -0.00179 -0.00412 1.93906 A11 1.93280 0.00006 0.00056 0.00083 0.00126 1.93406 A12 1.89131 0.00005 0.00055 -0.00023 0.00028 1.89159 A13 1.93019 0.00013 0.00090 0.00103 0.00197 1.93216 A14 1.89833 -0.00002 0.00029 -0.00036 -0.00033 1.89800 A15 1.86562 -0.00002 0.00050 0.00057 0.00109 1.86671 A16 2.33012 0.00046 0.00482 0.00410 0.00900 2.33912 A17 1.94671 -0.00003 -0.00024 -0.00624 -0.00653 1.94018 A18 2.03403 0.00008 -0.00001 -0.00451 -0.00444 2.02959 A19 0.99634 -0.00009 -0.00138 0.00202 0.00064 0.99698 A20 2.73102 0.00009 -0.01220 0.01332 0.00108 2.73210 A21 1.16559 0.00006 -0.00113 0.00488 0.00392 1.16951 A22 1.84608 -0.00006 -0.00163 0.00105 -0.00038 1.84570 A23 3.72735 0.00000 -0.01358 0.01534 0.00172 3.72908 A24 4.94884 -0.00000 -0.01022 -0.00577 -0.01584 4.93300 D1 -2.98899 -0.00002 0.00023 0.00140 0.00162 -2.98737 D2 0.14422 -0.00002 0.00001 0.00222 0.00224 0.14646 D3 -0.85406 0.00002 0.00066 0.00205 0.00270 -0.85136 D4 2.27915 0.00002 0.00044 0.00287 0.00332 2.28247 D5 1.19284 0.00002 0.00054 0.00189 0.00242 1.19527 D6 -1.95713 0.00002 0.00032 0.00271 0.00305 -1.95408 D7 -2.88820 -0.00012 -0.00357 0.00235 -0.00144 -2.88964 D8 -0.73304 -0.00005 -0.00388 0.00300 -0.00093 -0.73397 D9 1.30799 -0.00002 -0.00263 0.00402 0.00126 1.30926 D10 0.26190 -0.00013 -0.00335 0.00151 -0.00208 0.25981 D11 2.41705 -0.00006 -0.00367 0.00217 -0.00157 2.41548 D12 -1.82510 -0.00002 -0.00242 0.00318 0.00062 -1.82448 D13 3.14022 -0.00003 0.00362 0.00076 0.00416 -3.13880 D14 -3.13728 -0.00009 0.00173 -0.00113 0.00049 -3.13679 D15 -0.01020 -0.00002 0.00340 0.00163 0.00483 -0.00537 D16 -0.00452 -0.00008 0.00151 -0.00026 0.00117 -0.00335 D17 -0.47575 0.00003 -0.00114 -0.00911 -0.01036 -0.48611 D18 -2.63239 -0.00001 -0.00063 -0.00965 -0.01047 -2.64286 D19 1.60708 -0.00004 -0.00193 -0.01071 -0.01273 1.59435 D20 0.36494 0.00003 0.00238 0.00797 0.01057 0.37551 D21 1.69929 0.00004 0.01260 0.01374 0.02641 1.72569 D22 0.37533 0.00015 0.00643 0.01242 0.01881 0.39414 D23 -0.11477 0.00008 -0.00219 -0.00308 -0.00509 -0.11985 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.026062 0.001800 NO RMS Displacement 0.007111 0.001200 NO Predicted change in Energy=-5.848845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021738 -0.087579 -0.064618 2 6 0 0.060254 -0.083144 1.443394 3 6 0 1.410888 0.085231 2.093883 4 1 0 1.372299 -0.174921 3.149892 5 1 0 2.167359 -0.509379 1.577104 6 1 0 1.710701 1.134294 2.000584 7 8 0 -0.960376 -0.202501 2.094508 8 1 0 -1.006894 -0.057990 -0.417482 9 1 0 0.585530 0.758550 -0.465607 10 1 0 0.507685 -0.995898 -0.433815 11 8 0 -0.414817 -0.131428 4.873880 12 1 0 -1.107723 -0.491036 5.435541 13 1 0 -0.763654 -0.171431 3.965063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508511 0.000000 3 C 2.572688 1.508542 0.000000 4 H 3.487796 2.154535 1.088267 0.000000 5 H 2.734384 2.153938 1.092186 1.793780 0.000000 6 H 2.934387 2.125228 1.095046 1.774675 1.757707 7 O 2.374780 1.216503 2.388657 2.560462 3.185060 8 H 1.087876 2.145297 3.489002 4.289567 3.775978 9 H 1.092972 2.151430 2.772285 3.816046 2.877933 10 H 1.094301 2.134766 2.893764 3.776839 2.652360 11 O 4.957950 3.463561 3.332945 2.483507 4.204665 12 H 5.629407 4.179448 4.223999 3.387422 5.061032 13 H 4.106361 2.654323 2.880247 2.286221 3.795707 6 7 8 9 10 6 H 0.000000 7 O 2.988393 0.000000 8 H 3.828042 2.516573 0.000000 9 H 2.736657 3.141279 1.790215 0.000000 10 H 3.451270 3.029372 1.781541 1.756462 0.000000 11 O 3.791531 2.833301 5.324890 5.504805 5.456184 12 H 4.731189 3.356705 5.869887 6.265152 6.108500 13 H 3.418556 1.881128 4.390755 4.723981 4.652545 11 12 13 11 O 0.000000 12 H 0.961718 0.000000 13 H 0.974287 1.543645 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210767 -0.365018 0.006030 2 6 0 0.727728 -0.089016 0.001320 3 6 0 0.299900 1.357570 0.008418 4 1 0 -0.755169 1.452858 0.257563 5 1 0 0.913798 1.940448 0.698529 6 1 0 0.463982 1.771085 -0.992186 7 8 0 -0.077160 -1.001014 -0.015902 8 1 0 2.399633 -1.423996 -0.156351 9 1 0 2.714946 0.232409 -0.757823 10 1 0 2.629228 -0.064022 0.971321 11 8 0 -2.735037 -0.019587 -0.024986 12 1 0 -3.406299 -0.655648 0.239088 13 1 0 -1.892912 -0.509540 -0.027649 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2250548 2.2357786 1.8412640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9903439634 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9775563584 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.57D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000016 -0.000024 -0.001278 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704767545 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059805 0.000068784 -0.000101498 2 6 0.000213460 -0.000008227 0.000010965 3 6 0.000081217 -0.000003616 0.000109060 4 1 -0.000136139 0.000100048 -0.000108324 5 1 0.000008904 -0.000017669 -0.000003808 6 1 0.000044592 -0.000023967 -0.000054042 7 8 -0.000241604 -0.000049579 0.000146439 8 1 -0.000004232 -0.000002994 -0.000005576 9 1 -0.000012072 -0.000015639 -0.000015081 10 1 -0.000012824 0.000000156 -0.000004399 11 8 0.000159958 -0.000038209 0.000288010 12 1 -0.000006998 0.000007408 0.000104049 13 1 -0.000154068 -0.000016496 -0.000365795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365795 RMS 0.000112194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289744 RMS 0.000070039 Search for a local minimum. Step number 26 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -8.43D-06 DEPred=-5.85D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 2.8947D+00 1.8056D-01 Trust test= 1.44D+00 RLast= 6.02D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00156 0.00232 0.00384 0.00646 Eigenvalues --- 0.00960 0.01362 0.01670 0.03775 0.05403 Eigenvalues --- 0.06083 0.07059 0.07286 0.08448 0.09835 Eigenvalues --- 0.11351 0.12168 0.16029 0.16132 0.16247 Eigenvalues --- 0.19253 0.24960 0.27807 0.28868 0.33602 Eigenvalues --- 0.34772 0.34804 0.34814 0.34823 0.34847 Eigenvalues --- 0.46375 0.49376 0.77834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.90715370D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71402 -2.00000 1.66783 -0.19158 -0.46414 RFO-DIIS coefs: 0.27388 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00507997 RMS(Int)= 0.00010961 Iteration 2 RMS(Cart)= 0.00005991 RMS(Int)= 0.00003890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85067 0.00013 0.00021 0.00008 0.00029 2.85097 R2 2.05579 0.00001 -0.00003 0.00006 0.00003 2.05581 R3 2.06542 -0.00001 -0.00001 -0.00008 -0.00008 2.06533 R4 2.06793 -0.00000 -0.00000 0.00002 0.00002 2.06795 R5 2.85073 -0.00003 -0.00011 0.00005 -0.00008 2.85065 R6 2.29886 0.00028 0.00005 0.00022 0.00028 2.29914 R7 2.05653 -0.00010 -0.00006 -0.00021 -0.00029 2.05623 R8 2.06393 0.00002 0.00012 -0.00005 0.00007 2.06400 R9 2.06934 -0.00001 -0.00004 -0.00004 -0.00007 2.06927 R10 4.69315 0.00002 0.00995 -0.01776 -0.00783 4.68532 R11 5.35416 0.00013 0.00162 0.00048 0.00217 5.35633 R12 3.55482 -0.00011 0.00109 0.00101 0.00207 3.55688 R13 1.81738 0.00006 -0.00009 0.00009 -0.00000 1.81738 R14 1.84114 0.00029 0.00009 0.00059 0.00064 1.84178 A1 1.92657 -0.00001 -0.00022 0.00023 0.00001 1.92658 A2 1.92977 0.00003 0.00001 0.00028 0.00030 1.93007 A3 1.90538 0.00000 0.00028 -0.00040 -0.00012 1.90525 A4 1.92590 -0.00001 -0.00014 0.00014 0.00001 1.92590 A5 1.91031 -0.00001 0.00004 -0.00029 -0.00024 1.91007 A6 1.86475 -0.00001 0.00003 0.00002 0.00005 1.86480 A7 2.04233 -0.00003 -0.00050 0.00056 0.00008 2.04241 A8 2.10988 0.00004 -0.00005 0.00007 0.00004 2.10992 A9 2.13096 -0.00001 0.00055 -0.00064 -0.00012 2.13083 A10 1.93906 -0.00007 0.00080 -0.00181 -0.00109 1.93796 A11 1.93406 0.00001 -0.00065 0.00024 -0.00037 1.93369 A12 1.89159 0.00003 0.00029 0.00037 0.00066 1.89225 A13 1.93216 0.00004 -0.00060 0.00075 0.00012 1.93228 A14 1.89800 0.00003 0.00059 0.00036 0.00103 1.89904 A15 1.86671 -0.00003 -0.00045 0.00017 -0.00028 1.86643 A16 2.33912 0.00019 0.00061 0.00565 0.00628 2.34540 A17 1.94018 -0.00005 0.00200 -0.00264 -0.00064 1.93954 A18 2.02959 0.00002 0.00134 -0.00143 -0.00008 2.02951 A19 0.99698 -0.00004 -0.00082 0.00018 -0.00063 0.99635 A20 2.73210 0.00007 -0.01114 -0.00005 -0.01120 2.72089 A21 1.16951 0.00006 -0.00198 0.00211 0.00016 1.16967 A22 1.84570 -0.00001 -0.00046 0.00047 0.00004 1.84574 A23 3.72908 0.00003 -0.01196 0.00013 -0.01183 3.71724 A24 4.93300 -0.00002 -0.00386 -0.01090 -0.01479 4.91820 D1 -2.98737 -0.00000 -0.00147 0.00230 0.00084 -2.98653 D2 0.14646 -0.00000 -0.00094 0.00173 0.00079 0.14725 D3 -0.85136 0.00000 -0.00178 0.00283 0.00106 -0.85031 D4 2.28247 -0.00000 -0.00125 0.00226 0.00100 2.28347 D5 1.19527 0.00001 -0.00156 0.00277 0.00121 1.19648 D6 -1.95408 0.00001 -0.00104 0.00221 0.00116 -1.95292 D7 -2.88964 -0.00004 -0.00534 -0.00522 -0.01048 -2.90012 D8 -0.73397 -0.00003 -0.00601 -0.00538 -0.01136 -0.74533 D9 1.30926 -0.00005 -0.00674 -0.00482 -0.01151 1.29775 D10 0.25981 -0.00004 -0.00587 -0.00465 -0.01043 0.24939 D11 2.41548 -0.00003 -0.00654 -0.00481 -0.01131 2.40417 D12 -1.82448 -0.00004 -0.00726 -0.00425 -0.01146 -1.83594 D13 -3.13880 -0.00002 0.00061 0.00317 0.00388 -3.13492 D14 -3.13679 -0.00001 0.00095 0.00110 0.00208 -3.13471 D15 -0.00537 -0.00002 0.00116 0.00258 0.00383 -0.00154 D16 -0.00335 -0.00001 0.00149 0.00051 0.00202 -0.00133 D17 -0.48611 0.00001 0.00970 0.00114 0.01089 -0.47521 D18 -2.64286 0.00001 0.01040 0.00159 0.01205 -2.63081 D19 1.59435 0.00001 0.01093 0.00073 0.01170 1.60605 D20 0.37551 0.00001 -0.00708 0.00053 -0.00661 0.36890 D21 1.72569 0.00003 -0.00321 0.01143 0.00819 1.73388 D22 0.39414 -0.00001 -0.00815 0.00488 -0.00323 0.39091 D23 -0.11985 0.00004 0.00177 -0.00097 0.00072 -0.11913 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.016822 0.001800 NO RMS Displacement 0.005087 0.001200 NO Predicted change in Energy=-1.210226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022140 -0.086348 -0.065151 2 6 0 0.059929 -0.083670 1.443040 3 6 0 1.409955 0.085574 2.094472 4 1 0 1.367539 -0.166019 3.152247 5 1 0 2.164915 -0.516571 1.584167 6 1 0 1.714475 1.132437 1.992551 7 8 0 -0.960972 -0.205014 2.093640 8 1 0 -1.006342 -0.056742 -0.418492 9 1 0 0.585886 0.760218 -0.465162 10 1 0 0.508307 -0.994276 -0.435044 11 8 0 -0.415977 -0.126178 4.874085 12 1 0 -1.101590 -0.498221 5.436597 13 1 0 -0.765274 -0.172423 3.965377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508666 0.000000 3 C 2.572850 1.508502 0.000000 4 H 3.488280 2.153606 1.088112 0.000000 5 H 2.738033 2.153668 1.092224 1.793758 0.000000 6 H 2.929773 2.125653 1.095008 1.775176 1.757527 7 O 2.375073 1.216653 2.388669 2.558151 3.182421 8 H 1.087889 2.145451 3.489088 4.289223 3.778751 9 H 1.092928 2.151746 2.772357 3.815043 2.885008 10 H 1.094309 2.134818 2.894391 3.780602 2.655140 11 O 4.958788 3.464154 3.332434 2.479363 4.199639 12 H 5.630421 4.179651 4.221194 3.380120 5.050902 13 H 4.107625 2.655377 2.880707 2.282567 3.791386 6 7 8 9 10 6 H 0.000000 7 O 2.992827 0.000000 8 H 3.824935 2.516913 0.000000 9 H 2.729948 3.141960 1.790194 0.000000 10 H 3.445427 3.029185 1.781406 1.756466 0.000000 11 O 3.798181 2.834450 5.325854 5.504270 5.458457 12 H 4.738220 3.358736 5.872482 6.265941 6.108520 13 H 3.426932 1.882222 4.392016 4.724948 4.654155 11 12 13 11 O 0.000000 12 H 0.961718 0.000000 13 H 0.974626 1.543937 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211342 -0.363910 0.004087 2 6 0 0.727932 -0.089023 0.001990 3 6 0 0.298899 1.357162 0.009550 4 1 0 -0.758197 1.449735 0.250308 5 1 0 0.906254 1.938125 0.707086 6 1 0 0.471619 1.774491 -0.987970 7 8 0 -0.076419 -1.001722 -0.013646 8 1 0 2.400770 -1.422654 -0.159256 9 1 0 2.714094 0.234382 -0.759968 10 1 0 2.630974 -0.063494 0.969059 11 8 0 -2.735403 -0.020041 -0.028366 12 1 0 -3.406441 -0.650745 0.248801 13 1 0 -1.893537 -0.511113 -0.025726 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2264135 2.2350403 1.8408973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9774850179 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9646979813 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.57D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000160 0.000087 -0.000139 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704770438 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034652 0.000004154 -0.000044252 2 6 0.000058278 0.000078585 0.000029823 3 6 -0.000017550 -0.000002154 0.000070448 4 1 -0.000019920 0.000084585 -0.000020149 5 1 0.000007641 -0.000034358 -0.000015616 6 1 0.000036968 -0.000025121 -0.000040571 7 8 -0.000062001 -0.000073414 0.000024682 8 1 -0.000001118 -0.000001661 0.000005449 9 1 -0.000007742 -0.000003213 -0.000001945 10 1 -0.000007574 0.000002580 -0.000007730 11 8 0.000051762 -0.000090372 -0.000027708 12 1 -0.000020764 0.000011423 0.000102516 13 1 -0.000052631 0.000048965 -0.000074947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102516 RMS 0.000044011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076148 RMS 0.000028767 Search for a local minimum. Step number 27 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -2.89D-06 DEPred=-1.21D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 2.8947D+00 1.3094D-01 Trust test= 2.39D+00 RLast= 4.36D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00153 0.00200 0.00315 0.00517 Eigenvalues --- 0.00817 0.01367 0.01892 0.03820 0.05712 Eigenvalues --- 0.06461 0.07075 0.07268 0.08185 0.09791 Eigenvalues --- 0.11344 0.12141 0.16031 0.16129 0.16292 Eigenvalues --- 0.18979 0.24948 0.27656 0.28838 0.33421 Eigenvalues --- 0.34770 0.34806 0.34814 0.34822 0.34866 Eigenvalues --- 0.45760 0.48966 0.76421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.92651085D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99077 -0.29153 -2.00000 0.44949 2.57810 RFO-DIIS coefs: -1.60901 -0.11782 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01238526 RMS(Int)= 0.00038546 Iteration 2 RMS(Cart)= 0.00027592 RMS(Int)= 0.00024911 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85097 0.00005 0.00023 0.00059 0.00082 2.85178 R2 2.05581 -0.00000 -0.00007 0.00010 0.00004 2.05585 R3 2.06533 -0.00001 0.00003 -0.00018 -0.00015 2.06518 R4 2.06795 -0.00000 -0.00007 0.00004 -0.00003 2.06791 R5 2.85065 -0.00003 -0.00047 0.00020 -0.00041 2.85024 R6 2.29914 0.00008 -0.00007 0.00046 0.00049 2.29963 R7 2.05623 -0.00004 0.00000 -0.00040 -0.00061 2.05562 R8 2.06400 0.00003 0.00032 0.00013 0.00045 2.06445 R9 2.06927 -0.00001 0.00008 -0.00019 -0.00011 2.06915 R10 4.68532 0.00001 0.00973 -0.03491 -0.02533 4.65999 R11 5.35633 0.00003 -0.00203 0.00088 -0.00096 5.35537 R12 3.55688 -0.00001 -0.00227 0.00322 0.00100 3.55789 R13 1.81738 0.00007 -0.00005 0.00023 0.00018 1.81756 R14 1.84178 0.00007 -0.00008 0.00093 0.00091 1.84268 A1 1.92658 -0.00001 -0.00066 0.00031 -0.00034 1.92623 A2 1.93007 0.00001 -0.00003 0.00064 0.00061 1.93067 A3 1.90525 0.00002 0.00067 -0.00051 0.00016 1.90541 A4 1.92590 -0.00000 -0.00029 0.00018 -0.00010 1.92580 A5 1.91007 -0.00000 0.00023 -0.00072 -0.00049 1.90958 A6 1.86480 -0.00000 0.00011 0.00006 0.00018 1.86497 A7 2.04241 -0.00001 -0.00157 0.00089 -0.00049 2.04192 A8 2.10992 0.00001 -0.00072 0.00015 -0.00039 2.10953 A9 2.13083 0.00000 0.00231 -0.00102 0.00089 2.13172 A10 1.93796 -0.00003 0.00396 -0.00290 0.00022 1.93819 A11 1.93369 -0.00001 -0.00180 -0.00059 -0.00207 1.93162 A12 1.89225 0.00002 -0.00003 0.00126 0.00134 1.89359 A13 1.93228 0.00001 -0.00187 0.00104 -0.00087 1.93141 A14 1.89904 0.00003 0.00109 0.00150 0.00315 1.90218 A15 1.86643 -0.00002 -0.00149 -0.00014 -0.00168 1.86476 A16 2.34540 0.00007 -0.00097 0.01415 0.01278 2.35818 A17 1.93954 -0.00002 0.00088 -0.00451 -0.00359 1.93595 A18 2.02951 0.00002 0.00060 -0.00110 -0.00061 2.02890 A19 0.99635 -0.00002 0.00123 0.00034 0.00151 0.99786 A20 2.72089 0.00006 -0.00132 -0.00712 -0.00836 2.71253 A21 1.16967 0.00005 0.00090 0.00648 0.00710 1.17677 A22 1.84574 0.00001 0.00200 -0.00017 0.00152 1.84726 A23 3.71724 0.00004 -0.00010 -0.00678 -0.00685 3.71039 A24 4.91820 -0.00001 -0.00204 -0.02825 -0.03057 4.88763 D1 -2.98653 -0.00001 -0.00101 0.00099 0.00000 -2.98653 D2 0.14725 0.00001 -0.00040 0.00304 0.00262 0.14987 D3 -0.85031 -0.00001 -0.00184 0.00186 0.00005 -0.85026 D4 2.28347 0.00000 -0.00123 0.00392 0.00266 2.28614 D5 1.19648 -0.00000 -0.00132 0.00200 0.00071 1.19719 D6 -1.95292 0.00001 -0.00071 0.00406 0.00333 -1.94960 D7 -2.90012 0.00000 -0.00877 -0.01697 -0.02528 -2.92539 D8 -0.74533 -0.00001 -0.00969 -0.01811 -0.02771 -0.77304 D9 1.29775 -0.00003 -0.01252 -0.01786 -0.03012 1.26762 D10 0.24939 -0.00001 -0.00937 -0.01906 -0.02792 0.22147 D11 2.40417 -0.00003 -0.01030 -0.02020 -0.03035 2.37382 D12 -1.83594 -0.00004 -0.01312 -0.01995 -0.03277 -1.86870 D13 -3.13492 -0.00002 -0.00160 0.00537 0.00426 -3.13066 D14 -3.13471 0.00002 0.00023 0.00234 0.00279 -3.13192 D15 -0.00154 -0.00001 -0.00097 0.00755 0.00700 0.00546 D16 -0.00133 0.00003 0.00086 0.00451 0.00553 0.00420 D17 -0.47521 -0.00000 0.02027 0.01675 0.03726 -0.43795 D18 -2.63081 0.00003 0.02115 0.01882 0.04039 -2.59042 D19 1.60605 0.00002 0.02338 0.01749 0.04104 1.64709 D20 0.36890 0.00001 -0.01605 -0.00922 -0.02571 0.34319 D21 1.73388 0.00002 -0.01401 0.01903 0.00486 1.73874 D22 0.39091 -0.00006 -0.02065 -0.00282 -0.02339 0.36752 D23 -0.11913 0.00001 0.00577 0.00031 0.00564 -0.11349 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.046174 0.001800 NO RMS Displacement 0.012433 0.001200 NO Predicted change in Energy=-1.527900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023240 -0.083343 -0.065370 2 6 0 0.058467 -0.083230 1.443316 3 6 0 1.407203 0.087283 2.096583 4 1 0 1.358529 -0.141585 3.158907 5 1 0 2.156677 -0.535040 1.602140 6 1 0 1.725218 1.127412 1.970455 7 8 0 -0.963460 -0.210281 2.091696 8 1 0 -1.004832 -0.054934 -0.420065 9 1 0 0.586019 0.764631 -0.463534 10 1 0 0.510959 -0.990053 -0.436160 11 8 0 -0.416208 -0.121803 4.870887 12 1 0 -1.087621 -0.510804 5.439189 13 1 0 -0.771201 -0.175484 3.964283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509097 0.000000 3 C 2.572646 1.508284 0.000000 4 H 3.490322 2.153327 1.087787 0.000000 5 H 2.745209 2.152171 1.092461 1.793145 0.000000 6 H 2.916718 2.126403 1.094948 1.776860 1.756577 7 O 2.375421 1.216912 2.389270 2.556421 3.174962 8 H 1.087910 2.145598 3.488790 4.289757 3.783510 9 H 1.092848 2.152500 2.772606 3.813145 2.902261 10 H 1.094293 2.135300 2.894597 3.789825 2.658964 11 O 4.955929 3.460498 3.326456 2.465960 4.180336 12 H 5.631776 4.178916 4.213653 3.364470 5.024838 13 H 4.108252 2.655586 2.881457 2.277176 3.779083 6 7 8 9 10 6 H 0.000000 7 O 3.005514 0.000000 8 H 3.816504 2.516900 0.000000 9 H 2.711769 3.143333 1.790079 0.000000 10 H 3.427810 3.028533 1.781103 1.756503 0.000000 11 O 3.815592 2.833940 5.324013 5.499661 5.456944 12 H 4.756882 3.363248 5.877544 6.266574 6.107770 13 H 3.450362 1.882752 4.392223 4.725615 4.655250 11 12 13 11 O 0.000000 12 H 0.961813 0.000000 13 H 0.975106 1.545285 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211488 -0.360654 0.001621 2 6 0 0.727007 -0.089192 0.001922 3 6 0 0.295344 1.355975 0.010850 4 1 0 -0.766776 1.445162 0.228171 5 1 0 0.885279 1.930280 0.728917 6 1 0 0.493956 1.783907 -0.977249 7 8 0 -0.075034 -1.004319 -0.010213 8 1 0 2.402799 -1.418951 -0.162559 9 1 0 2.712212 0.238924 -0.762641 10 1 0 2.631911 -0.060452 0.966297 11 8 0 -2.732635 -0.020520 -0.032847 12 1 0 -3.407371 -0.639496 0.261576 13 1 0 -1.893689 -0.517441 -0.024389 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2267596 2.2376244 1.8427814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 177.0005675905 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9877768029 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.55D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000394 0.000288 -0.000349 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704774928 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046296 0.000014670 0.000073067 2 6 -0.000223173 -0.000126510 -0.000020262 3 6 0.000021599 0.000088700 -0.000111321 4 1 0.000027096 0.000084171 0.000132215 5 1 -0.000044742 -0.000054287 -0.000031335 6 1 0.000017971 -0.000024355 0.000062597 7 8 0.000264118 0.000035077 -0.000155720 8 1 0.000003235 -0.000000224 0.000008381 9 1 -0.000002436 0.000011940 0.000008006 10 1 0.000010180 -0.000005728 0.000018318 11 8 -0.000121069 -0.000138332 -0.000291834 12 1 0.000001882 0.000056884 -0.000051176 13 1 0.000091635 0.000057995 0.000359064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359064 RMS 0.000112343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261033 RMS 0.000060817 Search for a local minimum. Step number 28 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.49D-06 DEPred=-1.53D-06 R= 2.94D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.8947D+00 3.4386D-01 Trust test= 2.94D+00 RLast= 1.15D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00118 0.00158 0.00262 0.00485 Eigenvalues --- 0.00804 0.01412 0.01795 0.03657 0.05498 Eigenvalues --- 0.06149 0.07056 0.07260 0.08340 0.09716 Eigenvalues --- 0.11345 0.12247 0.16023 0.16139 0.16272 Eigenvalues --- 0.19178 0.24972 0.27725 0.28938 0.33684 Eigenvalues --- 0.34768 0.34782 0.34815 0.34829 0.34864 Eigenvalues --- 0.48609 0.49213 0.85104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.71394228D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18878 -1.13733 -0.75954 3.00000 -1.83571 RFO-DIIS coefs: 0.54380 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00502343 RMS(Int)= 0.00016583 Iteration 2 RMS(Cart)= 0.00007437 RMS(Int)= 0.00011235 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85178 -0.00011 -0.00043 0.00023 -0.00020 2.85158 R2 2.05585 -0.00001 -0.00004 0.00002 -0.00001 2.05584 R3 2.06518 0.00000 0.00015 -0.00015 -0.00001 2.06518 R4 2.06791 0.00000 -0.00012 0.00011 -0.00001 2.06790 R5 2.85024 0.00004 -0.00014 0.00028 0.00016 2.85040 R6 2.29963 -0.00026 -0.00070 0.00028 -0.00047 2.29916 R7 2.05562 0.00009 0.00036 -0.00002 0.00037 2.05599 R8 2.06445 0.00001 0.00013 0.00012 0.00025 2.06470 R9 2.06915 -0.00003 0.00015 -0.00023 -0.00008 2.06908 R10 4.65999 -0.00002 0.03891 -0.03502 0.00395 4.66394 R11 5.35537 -0.00010 -0.00433 0.00094 -0.00334 5.35203 R12 3.55789 0.00014 -0.00462 0.00381 -0.00091 3.55698 R13 1.81756 -0.00005 0.00011 -0.00027 -0.00016 1.81740 R14 1.84268 -0.00024 -0.00146 0.00076 -0.00079 1.84189 A1 1.92623 -0.00000 -0.00033 0.00007 -0.00026 1.92598 A2 1.93067 -0.00001 -0.00047 0.00078 0.00031 1.93098 A3 1.90541 -0.00003 0.00048 -0.00075 -0.00026 1.90515 A4 1.92580 0.00001 -0.00017 0.00024 0.00007 1.92587 A5 1.90958 0.00002 0.00049 -0.00053 -0.00003 1.90955 A6 1.86497 0.00002 0.00002 0.00016 0.00019 1.86516 A7 2.04192 0.00004 -0.00063 0.00028 -0.00039 2.04152 A8 2.10953 -0.00005 -0.00035 -0.00017 -0.00056 2.10897 A9 2.13172 0.00001 0.00098 -0.00011 0.00095 2.13268 A10 1.93819 -0.00002 0.00333 -0.00128 0.00224 1.94043 A11 1.93162 -0.00006 -0.00053 -0.00125 -0.00189 1.92972 A12 1.89359 0.00007 -0.00055 0.00145 0.00090 1.89449 A13 1.93141 0.00002 -0.00147 0.00051 -0.00087 1.93054 A14 1.90218 -0.00003 -0.00035 0.00049 -0.00008 1.90210 A15 1.86476 0.00003 -0.00056 0.00020 -0.00035 1.86441 A16 2.35818 -0.00007 -0.01170 0.01078 -0.00091 2.35727 A17 1.93595 0.00007 0.00696 -0.00615 0.00087 1.93682 A18 2.02890 0.00006 0.00509 -0.00252 0.00255 2.03145 A19 0.99786 -0.00000 -0.00042 0.00173 0.00133 0.99919 A20 2.71253 0.00003 0.01192 0.01527 0.02723 2.73976 A21 1.17677 0.00000 -0.00331 0.00853 0.00502 1.18180 A22 1.84726 0.00002 0.00146 0.00061 0.00178 1.84904 A23 3.71039 0.00002 0.01150 0.01701 0.02857 3.73895 A24 4.88763 0.00002 0.02419 -0.01283 0.01139 4.89902 D1 -2.98653 0.00000 -0.00081 0.00050 -0.00033 -2.98686 D2 0.14987 -0.00001 -0.00096 -0.00025 -0.00118 0.14868 D3 -0.85026 0.00000 -0.00157 0.00137 -0.00022 -0.85048 D4 2.28614 -0.00001 -0.00171 0.00063 -0.00107 2.28507 D5 1.19719 0.00000 -0.00153 0.00158 0.00003 1.19723 D6 -1.94960 -0.00001 -0.00167 0.00083 -0.00082 -1.95041 D7 -2.92539 0.00001 0.00920 -0.01500 -0.00603 -2.93142 D8 -0.77304 -0.00002 0.00930 -0.01614 -0.00691 -0.77995 D9 1.26762 0.00002 0.00799 -0.01575 -0.00787 1.25976 D10 0.22147 0.00002 0.00934 -0.01425 -0.00516 0.21631 D11 2.37382 -0.00000 0.00945 -0.01538 -0.00604 2.36778 D12 -1.86870 0.00003 0.00814 -0.01499 -0.00700 -1.87570 D13 -3.13066 0.00001 -0.00650 0.00476 -0.00199 -3.13265 D14 -3.13192 0.00003 -0.00262 0.00242 -0.00030 -3.13222 D15 0.00546 -0.00000 -0.00665 0.00398 -0.00289 0.00258 D16 0.00420 0.00002 -0.00278 0.00164 -0.00120 0.00300 D17 -0.43795 -0.00001 0.00072 0.01532 0.01588 -0.42207 D18 -2.59042 0.00006 0.00008 0.01746 0.01735 -2.57308 D19 1.64709 0.00004 0.00181 0.01663 0.01832 1.66541 D20 0.34319 0.00000 -0.00391 -0.00982 -0.01356 0.32963 D21 1.73874 -0.00002 -0.02809 0.00301 -0.02495 1.71380 D22 0.36752 -0.00004 -0.01225 -0.00504 -0.01748 0.35004 D23 -0.11349 -0.00002 0.00357 0.00195 0.00573 -0.10776 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.018646 0.001800 NO RMS Displacement 0.005027 0.001200 NO Predicted change in Energy=-4.045429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022942 -0.082408 -0.064732 2 6 0 0.059450 -0.083697 1.443819 3 6 0 1.408791 0.088420 2.095604 4 1 0 1.362856 -0.135194 3.159370 5 1 0 2.155834 -0.538288 1.602735 6 1 0 1.729432 1.126957 1.963501 7 8 0 -0.961982 -0.212171 2.092234 8 1 0 -1.005569 -0.055664 -0.418258 9 1 0 0.583744 0.766887 -0.462860 10 1 0 0.511836 -0.988059 -0.436542 11 8 0 -0.416065 -0.131670 4.870127 12 1 0 -1.094354 -0.502103 5.442512 13 1 0 -0.773923 -0.180243 3.964815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508993 0.000000 3 C 2.572316 1.508366 0.000000 4 H 3.491846 2.155142 1.087985 0.000000 5 H 2.745452 2.150985 1.092592 1.792878 0.000000 6 H 2.913487 2.127110 1.094908 1.776937 1.756421 7 O 2.374745 1.216663 2.389754 2.559214 3.172812 8 H 1.087902 2.145316 3.488466 4.291292 3.783095 9 H 1.092844 2.152627 2.772501 3.813308 2.905449 10 H 1.094287 2.135012 2.893976 3.792387 2.657758 11 O 4.954593 3.459481 3.328140 2.468049 4.178021 12 H 5.635090 4.182807 4.220929 3.374202 5.030797 13 H 4.108748 2.656925 2.886237 2.283986 3.780356 6 7 8 9 10 6 H 0.000000 7 O 3.008911 0.000000 8 H 3.814656 2.515743 0.000000 9 H 2.707302 3.142663 1.790111 0.000000 10 H 3.422870 3.028010 1.781070 1.756616 0.000000 11 O 3.825674 2.832172 5.321683 5.499798 5.454827 12 H 4.767717 3.365404 5.878420 6.268953 6.113859 13 H 3.461331 1.882271 4.390957 4.727010 4.655929 11 12 13 11 O 0.000000 12 H 0.961728 0.000000 13 H 0.974686 1.545917 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210471 -0.362861 0.002261 2 6 0 0.726516 -0.089114 0.001842 3 6 0 0.297641 1.356976 0.009695 4 1 0 -0.765631 1.450478 0.220454 5 1 0 0.884799 1.927508 0.733224 6 1 0 0.504543 1.786945 -0.975770 7 8 0 -0.076259 -1.003258 -0.010897 8 1 0 2.399912 -1.421651 -0.160855 9 1 0 2.712672 0.235153 -0.762253 10 1 0 2.630737 -0.062650 0.966995 11 8 0 -2.732128 -0.019789 -0.029488 12 1 0 -3.412505 -0.642069 0.243964 13 1 0 -1.895203 -0.519341 -0.025466 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2212275 2.2382973 1.8428616 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 177.0045842478 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9917968375 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.52D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000099 0.000095 0.000365 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704777340 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011223 -0.000075934 -0.000008469 2 6 -0.000055971 0.000159833 -0.000041243 3 6 0.000169564 -0.000061325 -0.000053328 4 1 -0.000166495 0.000054095 -0.000025564 5 1 -0.000011110 -0.000004220 0.000022336 6 1 -0.000026787 -0.000013426 0.000009622 7 8 0.000007191 -0.000030585 0.000075551 8 1 0.000005994 0.000004448 0.000001090 9 1 -0.000000575 0.000001936 0.000015528 10 1 0.000015459 0.000003427 -0.000030253 11 8 0.000132982 0.000012804 0.000088037 12 1 -0.000072415 0.000014857 -0.000115291 13 1 -0.000009060 -0.000065913 0.000061984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169564 RMS 0.000065127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092738 RMS 0.000028945 Search for a local minimum. Step number 29 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.41D-06 DEPred=-4.05D-06 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 2.8947D+00 1.9149D-01 Trust test= 5.96D-01 RLast= 6.38D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00067 0.00165 0.00228 0.00482 Eigenvalues --- 0.00828 0.01548 0.01666 0.03374 0.05198 Eigenvalues --- 0.05865 0.07131 0.07288 0.08192 0.09787 Eigenvalues --- 0.11336 0.11933 0.16022 0.16127 0.16480 Eigenvalues --- 0.18901 0.25124 0.27557 0.28865 0.33401 Eigenvalues --- 0.34724 0.34780 0.34812 0.34816 0.34848 Eigenvalues --- 0.42479 0.48833 0.73186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.66787672D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45604 0.00354 -1.68450 2.23565 -1.78832 RFO-DIIS coefs: 0.77759 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00516868 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00004405 RMS(Int)= 0.00005831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85158 0.00002 0.00034 -0.00013 0.00021 2.85179 R2 2.05584 -0.00001 0.00001 -0.00000 0.00000 2.05584 R3 2.06518 -0.00000 -0.00008 -0.00000 -0.00009 2.06509 R4 2.06790 0.00001 0.00003 0.00002 0.00004 2.06795 R5 2.85040 0.00002 0.00011 -0.00002 0.00008 2.85048 R6 2.29916 0.00006 0.00006 0.00006 0.00014 2.29930 R7 2.05599 -0.00000 0.00000 -0.00011 -0.00013 2.05586 R8 2.06470 -0.00002 0.00024 -0.00012 0.00012 2.06482 R9 2.06908 -0.00002 -0.00015 -0.00002 -0.00017 2.06891 R10 4.66394 -0.00004 -0.00253 -0.00228 -0.00484 4.65910 R11 5.35203 -0.00002 0.00031 0.00022 0.00054 5.35257 R12 3.55698 0.00002 0.00163 -0.00053 0.00112 3.55810 R13 1.81740 -0.00002 0.00003 0.00011 0.00014 1.81755 R14 1.84189 -0.00003 0.00018 0.00010 0.00031 1.84220 A1 1.92598 0.00000 -0.00016 0.00006 -0.00010 1.92587 A2 1.93098 -0.00003 0.00040 -0.00027 0.00013 1.93111 A3 1.90515 0.00005 -0.00011 0.00021 0.00010 1.90524 A4 1.92587 0.00000 0.00004 -0.00007 -0.00003 1.92584 A5 1.90955 -0.00001 -0.00029 0.00017 -0.00013 1.90942 A6 1.86516 -0.00001 0.00013 -0.00009 0.00004 1.86520 A7 2.04152 -0.00002 -0.00034 0.00018 -0.00013 2.04139 A8 2.10897 0.00005 -0.00029 0.00027 0.00001 2.10898 A9 2.13268 -0.00003 0.00064 -0.00045 0.00013 2.13281 A10 1.94043 -0.00006 0.00089 -0.00101 -0.00024 1.94019 A11 1.92972 0.00003 -0.00151 0.00047 -0.00098 1.92875 A12 1.89449 -0.00001 0.00089 0.00006 0.00095 1.89544 A13 1.93054 0.00002 -0.00048 0.00008 -0.00045 1.93009 A14 1.90210 0.00000 0.00066 0.00014 0.00092 1.90302 A15 1.86441 0.00001 -0.00045 0.00032 -0.00014 1.86427 A16 2.35727 0.00009 0.00363 0.00177 0.00538 2.36266 A17 1.93682 0.00003 -0.00013 0.00017 0.00002 1.93684 A18 2.03145 0.00004 0.00135 -0.00046 0.00089 2.03234 A19 0.99919 -0.00002 0.00037 -0.00052 -0.00017 0.99902 A20 2.73976 0.00000 0.00734 -0.00065 0.00669 2.74645 A21 1.18180 -0.00000 0.00332 -0.00188 0.00150 1.18330 A22 1.84904 -0.00004 0.00058 -0.00017 0.00049 1.84953 A23 3.73895 -0.00002 0.00771 -0.00116 0.00652 3.74548 A24 4.89902 0.00004 -0.00345 0.00363 0.00015 4.89916 D1 -2.98686 -0.00000 -0.00166 -0.00048 -0.00213 -2.98899 D2 0.14868 0.00002 0.00019 -0.00074 -0.00056 0.14812 D3 -0.85048 -0.00002 -0.00144 -0.00071 -0.00215 -0.85262 D4 2.28507 0.00000 0.00040 -0.00097 -0.00058 2.28449 D5 1.19723 -0.00003 -0.00112 -0.00086 -0.00197 1.19526 D6 -1.95041 -0.00000 0.00072 -0.00112 -0.00040 -1.95082 D7 -2.93142 -0.00002 -0.01035 -0.00099 -0.01121 -2.94263 D8 -0.77995 -0.00001 -0.01142 -0.00126 -0.01264 -0.79259 D9 1.25976 0.00002 -0.01229 -0.00058 -0.01280 1.24696 D10 0.21631 -0.00004 -0.01221 -0.00073 -0.01279 0.20351 D11 2.36778 -0.00003 -0.01328 -0.00100 -0.01423 2.35355 D12 -1.87570 -0.00001 -0.01415 -0.00031 -0.01439 -1.89009 D13 -3.13265 -0.00002 0.00029 0.00081 0.00125 -3.13140 D14 -3.13222 -0.00005 0.00023 0.00027 0.00055 -3.13167 D15 0.00258 0.00001 0.00223 0.00054 0.00289 0.00547 D16 0.00300 -0.00002 0.00217 -0.00000 0.00220 0.00521 D17 -0.42207 0.00002 0.01863 -0.00040 0.01831 -0.40376 D18 -2.57308 0.00001 0.02029 -0.00035 0.02005 -2.55303 D19 1.66541 -0.00002 0.02072 -0.00087 0.01992 1.68533 D20 0.32963 -0.00000 -0.01351 0.00070 -0.01290 0.31673 D21 1.71380 -0.00004 -0.01006 -0.00293 -0.01305 1.70075 D22 0.35004 0.00006 -0.01373 0.00163 -0.01203 0.33802 D23 -0.10776 0.00001 0.00347 -0.00033 0.00303 -0.10473 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019616 0.001800 NO RMS Displacement 0.005180 0.001200 NO Predicted change in Energy=-7.590260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023016 -0.080741 -0.064969 2 6 0 0.059504 -0.083543 1.443691 3 6 0 1.408811 0.089048 2.095514 4 1 0 1.360505 -0.124813 3.161109 5 1 0 2.152882 -0.546552 1.609442 6 1 0 1.735359 1.124344 1.953544 7 8 0 -0.961681 -0.215160 2.091999 8 1 0 -1.005600 -0.056663 -0.418380 9 1 0 0.581240 0.770574 -0.462284 10 1 0 0.514445 -0.984609 -0.437844 11 8 0 -0.416394 -0.133024 4.870260 12 1 0 -1.093672 -0.502047 5.444875 13 1 0 -0.775425 -0.184047 3.965370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509104 0.000000 3 C 2.572341 1.508406 0.000000 4 H 3.492620 2.154955 1.087916 0.000000 5 H 2.748992 2.150368 1.092655 1.792594 0.000000 6 H 2.908391 2.127776 1.094818 1.777392 1.756310 7 O 2.374912 1.216735 2.389934 2.558067 3.169098 8 H 1.087902 2.145339 3.488592 4.291368 3.785243 9 H 1.092799 2.152781 2.773388 3.812866 2.914949 10 H 1.094310 2.135196 2.893187 3.795724 2.658524 11 O 4.955027 3.459812 3.328649 2.465489 4.171944 12 H 5.637630 4.185025 4.222563 3.373556 5.025200 13 H 4.109965 2.658208 2.888222 2.283099 3.775816 6 7 8 9 10 6 H 0.000000 7 O 3.014542 0.000000 8 H 3.812304 2.515761 0.000000 9 H 2.700624 3.142712 1.790058 0.000000 10 H 3.414242 3.028382 1.781010 1.756623 0.000000 11 O 3.836436 2.832458 5.321908 5.499798 5.455971 12 H 4.778907 3.367715 5.880807 6.270520 6.117621 13 H 3.473235 1.882864 4.391637 4.728209 4.657569 11 12 13 11 O 0.000000 12 H 0.961804 0.000000 13 H 0.974850 1.546396 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210628 -0.362971 0.001169 2 6 0 0.726575 -0.089144 0.001615 3 6 0 0.297941 1.357055 0.010031 4 1 0 -0.767360 1.449835 0.210256 5 1 0 0.877372 1.923814 0.742791 6 1 0 0.516084 1.791653 -0.970869 7 8 0 -0.076303 -1.003317 -0.009264 8 1 0 2.399766 -1.422090 -0.160154 9 1 0 2.712240 0.233503 -0.764869 10 1 0 2.631876 -0.061152 0.964999 11 8 0 -2.732392 -0.019668 -0.030250 12 1 0 -3.415056 -0.640533 0.240975 13 1 0 -1.896229 -0.520789 -0.023914 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2204215 2.2377083 1.8424146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9909252528 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9781400007 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.51D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000123 0.000121 0.000053 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704778481 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015344 -0.000093648 0.000023511 2 6 -0.000094783 0.000047831 0.000000348 3 6 0.000087099 -0.000040181 -0.000047588 4 1 -0.000136618 0.000034808 -0.000000497 5 1 -0.000004584 0.000002327 0.000009927 6 1 -0.000014407 0.000003974 0.000003486 7 8 0.000096754 0.000024368 -0.000005291 8 1 0.000005110 0.000011810 -0.000000393 9 1 0.000004919 0.000018591 0.000010800 10 1 0.000012271 0.000018949 -0.000015026 11 8 0.000035455 -0.000018512 -0.000003530 12 1 -0.000029203 0.000040836 -0.000193764 13 1 0.000053331 -0.000051153 0.000218017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218017 RMS 0.000063765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151313 RMS 0.000035553 Search for a local minimum. Step number 30 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.14D-06 DEPred=-7.59D-07 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 2.8947D+00 1.5942D-01 Trust test= 1.50D+00 RLast= 5.31D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00063 0.00171 0.00227 0.00447 Eigenvalues --- 0.00901 0.01531 0.01667 0.03429 0.05189 Eigenvalues --- 0.05365 0.07032 0.07267 0.08074 0.09622 Eigenvalues --- 0.11335 0.11942 0.16026 0.16123 0.16408 Eigenvalues --- 0.18730 0.25057 0.27383 0.28865 0.33296 Eigenvalues --- 0.34689 0.34776 0.34810 0.34819 0.34869 Eigenvalues --- 0.41249 0.49742 0.73106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.37861028D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05447 -1.00187 -0.01303 -0.52877 0.50125 RFO-DIIS coefs: -0.01205 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00462838 RMS(Int)= 0.00004906 Iteration 2 RMS(Cart)= 0.00004584 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85179 -0.00002 0.00010 -0.00007 0.00002 2.85182 R2 2.05584 -0.00000 -0.00001 0.00000 -0.00001 2.05583 R3 2.06509 0.00001 -0.00006 0.00006 -0.00000 2.06509 R4 2.06795 -0.00001 0.00004 -0.00005 -0.00001 2.06793 R5 2.85048 0.00001 0.00011 0.00001 0.00013 2.85060 R6 2.29930 -0.00006 0.00001 -0.00003 -0.00003 2.29927 R7 2.05586 0.00001 -0.00000 0.00001 0.00001 2.05588 R8 2.06482 -0.00001 0.00012 -0.00004 0.00008 2.06489 R9 2.06891 -0.00000 -0.00015 0.00001 -0.00014 2.06876 R10 4.65910 -0.00005 -0.00253 -0.00277 -0.00530 4.65380 R11 5.35257 -0.00007 -0.00069 0.00048 -0.00021 5.35236 R12 3.55810 0.00007 0.00019 0.00000 0.00018 3.55828 R13 1.81755 -0.00011 0.00015 -0.00021 -0.00006 1.81748 R14 1.84220 -0.00015 0.00002 -0.00008 -0.00007 1.84213 A1 1.92587 0.00000 -0.00014 0.00012 -0.00002 1.92586 A2 1.93111 -0.00004 0.00003 -0.00024 -0.00021 1.93090 A3 1.90524 0.00003 0.00015 0.00014 0.00029 1.90553 A4 1.92584 0.00000 -0.00003 -0.00012 -0.00015 1.92569 A5 1.90942 0.00000 -0.00004 0.00017 0.00013 1.90956 A6 1.86520 -0.00001 0.00003 -0.00007 -0.00004 1.86516 A7 2.04139 -0.00001 -0.00020 0.00019 -0.00002 2.04137 A8 2.10898 0.00001 -0.00005 0.00007 0.00002 2.10900 A9 2.13281 -0.00001 0.00026 -0.00027 0.00000 2.13281 A10 1.94019 -0.00004 0.00036 -0.00053 -0.00014 1.94005 A11 1.92875 0.00002 -0.00101 0.00019 -0.00084 1.92791 A12 1.89544 -0.00001 0.00078 0.00011 0.00089 1.89633 A13 1.93009 0.00002 -0.00059 0.00015 -0.00042 1.92967 A14 1.90302 0.00001 0.00058 -0.00004 0.00051 1.90353 A15 1.86427 0.00000 -0.00008 0.00014 0.00007 1.86434 A16 2.36266 0.00003 0.00317 0.00113 0.00430 2.36696 A17 1.93684 0.00004 0.00015 -0.00027 -0.00011 1.93672 A18 2.03234 0.00003 0.00103 -0.00083 0.00021 2.03254 A19 0.99902 -0.00001 0.00027 -0.00017 0.00011 0.99913 A20 2.74645 -0.00001 0.01365 -0.00148 0.01217 2.75862 A21 1.18330 -0.00002 0.00210 -0.00129 0.00079 1.18408 A22 1.84953 -0.00003 0.00065 -0.00069 -0.00006 1.84947 A23 3.74548 -0.00003 0.01392 -0.00165 0.01227 3.75775 A24 4.89916 0.00005 0.00659 0.00347 0.01007 4.90924 D1 -2.98899 0.00001 -0.00265 -0.00122 -0.00388 -2.99287 D2 0.14812 0.00001 -0.00091 -0.00247 -0.00338 0.14474 D3 -0.85262 -0.00001 -0.00276 -0.00146 -0.00422 -0.85684 D4 2.28449 -0.00001 -0.00101 -0.00271 -0.00372 2.28077 D5 1.19526 -0.00002 -0.00261 -0.00160 -0.00421 1.19104 D6 -1.95082 -0.00001 -0.00087 -0.00285 -0.00371 -1.95453 D7 -2.94263 -0.00001 -0.00802 -0.00095 -0.00901 -2.95163 D8 -0.79259 -0.00000 -0.00924 -0.00099 -0.01025 -0.80284 D9 1.24696 0.00001 -0.00946 -0.00065 -0.01012 1.23684 D10 0.20351 -0.00002 -0.00979 0.00031 -0.00951 0.19400 D11 2.35355 -0.00001 -0.01101 0.00027 -0.01075 2.34280 D12 -1.89009 0.00000 -0.01122 0.00062 -0.01063 -1.90072 D13 -3.13140 -0.00001 -0.00047 0.00095 0.00044 -3.13096 D14 -3.13167 -0.00004 -0.00033 0.00070 0.00035 -3.13132 D15 0.00547 0.00000 0.00136 -0.00037 0.00097 0.00644 D16 0.00521 -0.00003 0.00150 -0.00062 0.00087 0.00608 D17 -0.40376 0.00001 0.01616 -0.00071 0.01544 -0.38833 D18 -2.55303 0.00000 0.01763 -0.00069 0.01691 -2.53612 D19 1.68533 -0.00001 0.01772 -0.00093 0.01678 1.70211 D20 0.31673 -0.00000 -0.01197 0.00052 -0.01143 0.30530 D21 1.70075 -0.00005 -0.01857 -0.00295 -0.02150 1.67925 D22 0.33802 0.00005 -0.01272 0.00085 -0.01188 0.32613 D23 -0.10473 0.00000 0.00330 0.00014 0.00347 -0.10126 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014253 0.001800 NO RMS Displacement 0.004650 0.001200 NO Predicted change in Energy=-6.823102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022807 -0.079345 -0.064990 2 6 0 0.059567 -0.083770 1.443672 3 6 0 1.408947 0.089033 2.095444 4 1 0 1.358926 -0.117271 3.162456 5 1 0 2.150475 -0.553593 1.614663 6 1 0 1.740253 1.121689 1.946056 7 8 0 -0.961322 -0.217302 2.092026 8 1 0 -1.005972 -0.059532 -0.418184 9 1 0 0.576838 0.775230 -0.461171 10 1 0 0.518522 -0.980256 -0.439323 11 8 0 -0.415454 -0.136389 4.870094 12 1 0 -1.095412 -0.498228 5.446056 13 1 0 -0.775184 -0.187498 3.965527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509117 0.000000 3 C 2.572395 1.508474 0.000000 4 H 3.493288 2.154919 1.087924 0.000000 5 H 2.751930 2.149853 1.092695 1.792370 0.000000 6 H 2.904550 2.128433 1.094742 1.777657 1.756324 7 O 2.374923 1.216720 2.389984 2.557220 3.166109 8 H 1.087899 2.145337 3.488873 4.291510 3.786783 9 H 1.092798 2.152644 2.774807 3.812990 2.924242 10 H 1.094303 2.135415 2.891588 3.797872 2.657850 11 O 4.954834 3.459592 3.328352 2.462684 4.166038 12 H 5.638928 4.186267 4.224132 3.373978 5.021794 13 H 4.110177 2.658443 2.888616 2.281289 3.770950 6 7 8 9 10 6 H 0.000000 7 O 3.018727 0.000000 8 H 3.811386 2.515559 0.000000 9 H 2.695980 3.141634 1.789962 0.000000 10 H 3.405999 3.029812 1.781085 1.756590 0.000000 11 O 3.844454 2.832345 5.321701 5.498916 5.456585 12 H 4.786975 3.368445 5.881307 6.270044 6.121668 13 H 3.481330 1.882961 4.391646 4.727627 4.658845 11 12 13 11 O 0.000000 12 H 0.961771 0.000000 13 H 0.974813 1.546308 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210614 -0.363034 0.000588 2 6 0 0.726550 -0.089197 0.001594 3 6 0 0.297936 1.357078 0.009963 4 1 0 -0.768989 1.449313 0.201645 5 1 0 0.870960 1.921016 0.749964 6 1 0 0.524843 1.795150 -0.967312 7 8 0 -0.076344 -1.003347 -0.008300 8 1 0 2.399554 -1.422785 -0.156744 9 1 0 2.711133 0.230228 -0.768652 10 1 0 2.633275 -0.057175 0.962518 11 8 0 -2.732195 -0.019388 -0.029768 12 1 0 -3.416612 -0.641817 0.233213 13 1 0 -1.896453 -0.521133 -0.022951 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2203727 2.2378073 1.8424246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9917048297 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9789201333 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.49D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000089 0.000015 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704779617 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008650 -0.000111617 0.000017993 2 6 -0.000056595 0.000056469 0.000023057 3 6 0.000028597 -0.000058140 -0.000009368 4 1 -0.000114571 0.000014647 -0.000024955 5 1 0.000014314 0.000015955 0.000005445 6 1 -0.000008403 0.000014969 -0.000022511 7 8 0.000072594 0.000031198 -0.000011294 8 1 0.000004618 0.000015207 0.000002412 9 1 0.000005682 0.000022645 0.000008481 10 1 0.000007598 0.000024297 -0.000014279 11 8 0.000036923 -0.000004598 0.000005488 12 1 -0.000041408 0.000024261 -0.000161037 13 1 0.000059299 -0.000045295 0.000180569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180569 RMS 0.000054359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131441 RMS 0.000030543 Search for a local minimum. Step number 31 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.14D-06 DEPred=-6.82D-07 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 2.8947D+00 1.5591D-01 Trust test= 1.67D+00 RLast= 5.20D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00019 0.00054 0.00167 0.00207 0.00442 Eigenvalues --- 0.00860 0.01505 0.01712 0.03391 0.04968 Eigenvalues --- 0.05268 0.06882 0.07234 0.08110 0.09459 Eigenvalues --- 0.11346 0.12117 0.16016 0.16119 0.16362 Eigenvalues --- 0.18736 0.24949 0.27348 0.28866 0.33186 Eigenvalues --- 0.34648 0.34759 0.34814 0.34832 0.34917 Eigenvalues --- 0.38830 0.48662 0.72051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.04870190D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.90651 -0.50073 0.03464 0.41689 RFO-DIIS coefs: -0.27305 0.22876 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00710034 RMS(Int)= 0.00024203 Iteration 2 RMS(Cart)= 0.00017148 RMS(Int)= 0.00011138 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85182 -0.00002 -0.00016 0.00007 -0.00009 2.85173 R2 2.05583 -0.00000 -0.00003 0.00000 -0.00003 2.05580 R3 2.06509 0.00002 0.00008 0.00005 0.00013 2.06522 R4 2.06793 -0.00001 -0.00003 -0.00008 -0.00012 2.06782 R5 2.85060 -0.00002 0.00027 -0.00020 0.00010 2.85070 R6 2.29927 -0.00005 -0.00015 0.00006 -0.00009 2.29918 R7 2.05588 0.00000 0.00013 -0.00016 -0.00001 2.05587 R8 2.06489 -0.00000 -0.00005 0.00008 0.00003 2.06493 R9 2.06876 0.00001 -0.00020 0.00007 -0.00013 2.06863 R10 4.65380 -0.00004 0.00531 -0.00097 0.00435 4.65815 R11 5.35236 -0.00006 0.00115 -0.00021 0.00090 5.35325 R12 3.55828 0.00006 0.00009 -0.00071 -0.00060 3.55768 R13 1.81748 -0.00008 -0.00013 0.00012 -0.00000 1.81748 R14 1.84213 -0.00013 -0.00034 0.00014 -0.00019 1.84193 A1 1.92586 -0.00000 0.00007 -0.00004 0.00002 1.92588 A2 1.93090 -0.00003 -0.00083 -0.00015 -0.00098 1.92993 A3 1.90553 0.00004 0.00081 0.00024 0.00105 1.90658 A4 1.92569 0.00000 -0.00037 -0.00015 -0.00052 1.92517 A5 1.90956 0.00000 0.00056 0.00010 0.00065 1.91021 A6 1.86516 -0.00001 -0.00021 0.00002 -0.00019 1.86496 A7 2.04137 -0.00001 0.00001 0.00010 0.00004 2.04141 A8 2.10900 0.00001 0.00031 -0.00003 0.00021 2.10920 A9 2.13281 0.00000 -0.00032 -0.00006 -0.00024 2.13256 A10 1.94005 -0.00003 -0.00041 -0.00027 -0.00051 1.93954 A11 1.92791 0.00003 -0.00054 0.00011 -0.00049 1.92741 A12 1.89633 -0.00002 0.00097 -0.00005 0.00090 1.89723 A13 1.92967 0.00001 -0.00066 0.00005 -0.00060 1.92907 A14 1.90353 0.00002 0.00008 0.00063 0.00061 1.90414 A15 1.86434 -0.00001 0.00062 -0.00047 0.00017 1.86450 A16 2.36696 0.00003 0.00293 0.00144 0.00442 2.37138 A17 1.93672 0.00002 0.00223 0.00020 0.00240 1.93912 A18 2.03254 0.00001 0.00070 -0.00013 0.00072 2.03326 A19 0.99913 -0.00001 -0.00108 -0.00017 -0.00115 0.99798 A20 2.75862 -0.00002 0.01624 0.00271 0.01880 2.77742 A21 1.18408 -0.00002 -0.00387 -0.00089 -0.00432 1.17977 A22 1.84947 -0.00002 -0.00127 0.00004 -0.00067 1.84880 A23 3.75775 -0.00003 0.01516 0.00254 0.01765 3.77540 A24 4.90924 0.00004 0.02988 0.00482 0.03482 4.94405 D1 -2.99287 0.00001 -0.00815 -0.00060 -0.00876 -3.00163 D2 0.14474 0.00002 -0.00778 -0.00063 -0.00840 0.13634 D3 -0.85684 -0.00001 -0.00913 -0.00093 -0.01007 -0.86691 D4 2.28077 -0.00001 -0.00876 -0.00096 -0.00971 2.27106 D5 1.19104 -0.00002 -0.00939 -0.00085 -0.01024 1.18080 D6 -1.95453 -0.00001 -0.00902 -0.00088 -0.00989 -1.96442 D7 -2.95163 -0.00001 -0.00733 -0.00234 -0.00977 -2.96140 D8 -0.80284 0.00000 -0.00883 -0.00239 -0.01123 -0.81407 D9 1.23684 -0.00000 -0.00781 -0.00292 -0.01078 1.22605 D10 0.19400 -0.00001 -0.00771 -0.00231 -0.01013 0.18387 D11 2.34280 -0.00000 -0.00921 -0.00236 -0.01160 2.33120 D12 -1.90072 -0.00001 -0.00819 -0.00289 -0.01114 -1.91186 D13 -3.13096 -0.00001 -0.00056 -0.00014 -0.00079 -3.13175 D14 -3.13132 -0.00004 -0.00019 -0.00033 -0.00058 -3.13190 D15 0.00644 -0.00000 -0.00016 -0.00017 -0.00041 0.00602 D16 0.00608 -0.00003 0.00020 -0.00036 -0.00021 0.00587 D17 -0.38833 0.00001 0.01508 0.00424 0.01928 -0.36905 D18 -2.53612 -0.00001 0.01652 0.00426 0.02069 -2.51543 D19 1.70211 -0.00002 0.01609 0.00442 0.02047 1.72258 D20 0.30530 -0.00001 -0.01167 -0.00326 -0.01488 0.29042 D21 1.67925 -0.00005 -0.04156 -0.00808 -0.04970 1.62955 D22 0.32613 0.00005 -0.01351 -0.00324 -0.01663 0.30951 D23 -0.10126 0.00000 0.00398 0.00126 0.00533 -0.09593 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.018484 0.001800 NO RMS Displacement 0.007198 0.001200 NO Predicted change in Energy=-5.862994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021856 -0.077934 -0.064707 2 6 0 0.060507 -0.083785 1.443856 3 6 0 1.410729 0.088373 2.094177 4 1 0 1.359412 -0.109505 3.162717 5 1 0 2.148774 -0.562405 1.618991 6 1 0 1.747672 1.117868 1.936334 7 8 0 -0.959353 -0.218253 2.093548 8 1 0 -1.007467 -0.066698 -0.416640 9 1 0 0.567057 0.782996 -0.459563 10 1 0 0.526045 -0.972904 -0.441783 11 8 0 -0.415710 -0.142666 4.872686 12 1 0 -1.104802 -0.491040 5.446086 13 1 0 -0.771730 -0.191278 3.966625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509070 0.000000 3 C 2.572432 1.508527 0.000000 4 H 3.493754 2.154599 1.087919 0.000000 5 H 2.755599 2.149559 1.092714 1.792010 0.000000 6 H 2.900439 2.129091 1.094671 1.777978 1.756390 7 O 2.374979 1.216674 2.389835 2.555704 3.162925 8 H 1.087883 2.145299 3.489402 4.291357 3.788321 9 H 1.092866 2.151954 2.777745 3.813830 2.938080 10 H 1.094241 2.136094 2.887918 3.798998 2.654910 11 O 4.957166 3.462242 3.333072 2.464985 4.164047 12 H 5.639933 4.188274 4.230710 3.381078 5.023694 13 H 4.110263 2.658672 2.889186 2.279193 3.765430 6 7 8 9 10 6 H 0.000000 7 O 3.022899 0.000000 8 H 3.811886 2.515219 0.000000 9 H 2.691897 3.138599 1.789678 0.000000 10 H 3.393986 3.033778 1.781432 1.756469 0.000000 11 O 3.858928 2.832820 5.322867 5.500505 5.460749 12 H 4.800369 3.366761 5.878868 6.268569 6.128528 13 H 3.490463 1.882644 4.391367 4.725748 4.661462 11 12 13 11 O 0.000000 12 H 0.961769 0.000000 13 H 0.974710 1.545832 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210527 -0.365578 0.000637 2 6 0 0.726992 -0.089146 0.001455 3 6 0 0.300842 1.357915 0.009483 4 1 0 -0.767722 1.451007 0.191339 5 1 0 0.867061 1.918191 0.757487 6 1 0 0.538316 1.799187 -0.963754 7 8 0 -0.077663 -1.001691 -0.007944 8 1 0 2.397401 -1.426987 -0.147618 9 1 0 2.709819 0.219457 -0.775764 10 1 0 2.636455 -0.050947 0.958215 11 8 0 -2.734409 -0.018754 -0.027972 12 1 0 -3.418052 -0.648190 0.219902 13 1 0 -1.896873 -0.517307 -0.021926 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2189603 2.2355376 1.8407320 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9648428381 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9520623122 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.46D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000215 0.000082 0.000352 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704781530 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005412 -0.000044708 -0.000005153 2 6 0.000016942 -0.000005267 0.000029198 3 6 -0.000042208 -0.000038980 0.000050183 4 1 -0.000066042 0.000001703 -0.000030976 5 1 0.000023582 0.000022920 -0.000009056 6 1 0.000007911 0.000016020 -0.000037758 7 8 0.000020860 0.000042661 -0.000011092 8 1 0.000000784 0.000006749 0.000002661 9 1 0.000001049 0.000010327 -0.000003613 10 1 -0.000003830 0.000010715 -0.000000554 11 8 0.000046529 0.000000045 0.000045338 12 1 -0.000016317 0.000016390 -0.000117379 13 1 0.000005328 -0.000038575 0.000088201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117379 RMS 0.000035004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064524 RMS 0.000018930 Search for a local minimum. Step number 32 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.91D-06 DEPred=-5.86D-07 R= 3.26D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 2.8947D+00 2.5824D-01 Trust test= 3.26D+00 RLast= 8.61D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00050 0.00135 0.00195 0.00442 Eigenvalues --- 0.00758 0.01509 0.01759 0.03150 0.04763 Eigenvalues --- 0.05293 0.06776 0.07231 0.08129 0.09487 Eigenvalues --- 0.11354 0.12108 0.16009 0.16123 0.16260 Eigenvalues --- 0.18760 0.24910 0.27566 0.28861 0.33226 Eigenvalues --- 0.34610 0.34748 0.34814 0.34837 0.34954 Eigenvalues --- 0.36935 0.48357 0.71719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.02687024D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62299 -0.51282 -0.55855 0.42323 0.12250 RFO-DIIS coefs: -0.13190 0.03455 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00327537 RMS(Int)= 0.00006268 Iteration 2 RMS(Cart)= 0.00004493 RMS(Int)= 0.00002917 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85173 0.00001 -0.00007 0.00007 0.00000 2.85173 R2 2.05580 -0.00000 -0.00002 -0.00000 -0.00002 2.05578 R3 2.06522 0.00001 0.00011 -0.00001 0.00010 2.06532 R4 2.06782 -0.00001 -0.00010 -0.00000 -0.00010 2.06772 R5 2.85070 -0.00003 0.00000 -0.00011 -0.00010 2.85060 R6 2.29918 -0.00002 -0.00007 0.00004 -0.00001 2.29917 R7 2.05587 -0.00002 -0.00001 -0.00006 -0.00008 2.05579 R8 2.06493 0.00001 0.00001 0.00001 0.00002 2.06495 R9 2.06863 0.00002 -0.00003 0.00004 0.00001 2.06864 R10 4.65815 -0.00002 0.00200 -0.00081 0.00117 4.65932 R11 5.35325 -0.00003 0.00021 0.00017 0.00036 5.35361 R12 3.55768 0.00003 -0.00081 0.00014 -0.00063 3.55705 R13 1.81748 -0.00006 -0.00005 -0.00001 -0.00006 1.81742 R14 1.84193 -0.00005 -0.00018 0.00009 -0.00007 1.84187 A1 1.92588 -0.00001 0.00003 -0.00008 -0.00005 1.92583 A2 1.92993 -0.00000 -0.00065 0.00011 -0.00054 1.92939 A3 1.90658 0.00001 0.00067 -0.00003 0.00064 1.90723 A4 1.92517 -0.00000 -0.00034 -0.00001 -0.00035 1.92481 A5 1.91021 0.00000 0.00044 -0.00004 0.00040 1.91061 A6 1.86496 -0.00000 -0.00013 0.00005 -0.00008 1.86488 A7 2.04141 0.00000 0.00004 0.00007 0.00011 2.04152 A8 2.10920 -0.00001 0.00010 0.00001 0.00010 2.10931 A9 2.13256 0.00000 -0.00014 -0.00008 -0.00021 2.13235 A10 1.93954 -0.00001 -0.00022 -0.00005 -0.00029 1.93925 A11 1.92741 0.00002 -0.00010 0.00011 0.00001 1.92742 A12 1.89723 -0.00002 0.00032 -0.00014 0.00018 1.89741 A13 1.92907 0.00001 -0.00028 0.00015 -0.00013 1.92894 A14 1.90414 0.00003 0.00029 0.00016 0.00046 1.90459 A15 1.86450 -0.00002 0.00003 -0.00024 -0.00021 1.86429 A16 2.37138 0.00002 0.00186 0.00034 0.00216 2.37354 A17 1.93912 0.00000 0.00113 -0.00011 0.00100 1.94012 A18 2.03326 0.00001 -0.00005 -0.00006 -0.00007 2.03319 A19 0.99798 -0.00001 -0.00049 -0.00003 -0.00052 0.99746 A20 2.77742 -0.00001 0.00894 -0.00055 0.00836 2.78579 A21 1.17977 0.00001 -0.00271 0.00005 -0.00255 1.17721 A22 1.84880 -0.00003 -0.00054 -0.00052 -0.00090 1.84790 A23 3.77540 -0.00002 0.00845 -0.00058 0.00785 3.78325 A24 4.94405 0.00002 0.01998 0.00055 0.02056 4.96461 D1 -3.00163 0.00001 -0.00495 0.00063 -0.00432 -3.00594 D2 0.13634 0.00000 -0.00510 0.00052 -0.00457 0.13176 D3 -0.86691 -0.00000 -0.00580 0.00064 -0.00516 -0.87207 D4 2.27106 -0.00000 -0.00595 0.00053 -0.00542 2.26564 D5 1.18080 0.00000 -0.00593 0.00075 -0.00519 1.17561 D6 -1.96442 -0.00000 -0.00608 0.00064 -0.00545 -1.96986 D7 -2.96140 -0.00000 -0.00400 0.00008 -0.00392 -2.96532 D8 -0.81407 0.00001 -0.00459 0.00031 -0.00428 -0.81835 D9 1.22605 -0.00001 -0.00443 0.00000 -0.00442 1.22163 D10 0.18387 -0.00000 -0.00385 0.00019 -0.00366 0.18021 D11 2.33120 0.00001 -0.00444 0.00042 -0.00402 2.32719 D12 -1.91186 -0.00001 -0.00428 0.00011 -0.00416 -1.91602 D13 -3.13175 -0.00001 -0.00067 -0.00033 -0.00099 -3.13274 D14 -3.13190 -0.00003 -0.00036 -0.00052 -0.00089 -3.13278 D15 0.00602 -0.00001 -0.00083 -0.00045 -0.00127 0.00476 D16 0.00587 -0.00003 -0.00052 -0.00063 -0.00116 0.00472 D17 -0.36905 0.00001 0.00835 0.00016 0.00853 -0.36052 D18 -2.51543 -0.00001 0.00884 -0.00004 0.00881 -2.50662 D19 1.72258 -0.00001 0.00880 0.00006 0.00887 1.73145 D20 0.29042 -0.00001 -0.00668 -0.00027 -0.00696 0.28346 D21 1.62955 -0.00003 -0.02666 -0.00082 -0.02751 1.60204 D22 0.30951 0.00003 -0.00800 0.00001 -0.00795 0.30156 D23 -0.09593 0.00001 0.00272 0.00036 0.00307 -0.09287 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008938 0.001800 NO RMS Displacement 0.003300 0.001200 NO Predicted change in Energy=-3.933664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021401 -0.077514 -0.064502 2 6 0 0.060902 -0.083679 1.444039 3 6 0 1.411418 0.087963 2.093757 4 1 0 1.359420 -0.106346 3.162877 5 1 0 2.148112 -0.566093 1.620954 6 1 0 1.750778 1.116090 1.932176 7 8 0 -0.958590 -0.217723 2.094384 8 1 0 -1.008160 -0.070328 -0.415819 9 1 0 0.562327 0.786413 -0.458837 10 1 0 0.529617 -0.969625 -0.442795 11 8 0 -0.415412 -0.145890 4.873906 12 1 0 -1.109410 -0.487847 5.445191 13 1 0 -0.769413 -0.192654 3.966994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509070 0.000000 3 C 2.572472 1.508472 0.000000 4 H 3.493866 2.154314 1.087878 0.000000 5 H 2.757240 2.149527 1.092727 1.791907 0.000000 6 H 2.898648 2.129179 1.094677 1.778240 1.756266 7 O 2.375043 1.216668 2.389640 2.554849 3.161818 8 H 1.087874 2.145260 3.489611 4.291130 3.788968 9 H 1.092919 2.151609 2.779303 3.814340 2.944404 10 H 1.094190 2.136524 2.886202 3.799302 2.653568 11 O 4.958159 3.463341 3.334849 2.465605 4.162922 12 H 5.639487 4.188341 4.232994 3.383729 5.024178 13 H 4.109939 2.658308 2.888561 2.277275 3.762355 6 7 8 9 10 6 H 0.000000 7 O 3.024242 0.000000 8 H 3.812139 2.515015 0.000000 9 H 2.690362 3.136943 1.789493 0.000000 10 H 3.388499 3.036016 1.781634 1.756416 0.000000 11 O 3.865067 2.833009 5.323367 5.501209 5.462501 12 H 4.805680 3.365059 5.876734 6.267056 6.130815 13 H 3.493516 1.882308 4.391015 4.724414 4.662339 11 12 13 11 O 0.000000 12 H 0.961735 0.000000 13 H 0.974675 1.545252 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210503 -0.366598 0.001127 2 6 0 0.727167 -0.089096 0.001396 3 6 0 0.301913 1.358173 0.009052 4 1 0 -0.767314 1.451451 0.186623 5 1 0 0.865154 1.917319 0.760162 6 1 0 0.544055 1.800530 -0.962548 7 8 0 -0.078232 -1.000972 -0.008405 8 1 0 2.396498 -1.428782 -0.142542 9 1 0 2.709251 0.214272 -0.778816 10 1 0 2.637858 -0.047468 0.956520 11 8 0 -2.735339 -0.018432 -0.026759 12 1 0 -3.417738 -0.651908 0.214018 13 1 0 -1.896692 -0.515056 -0.021551 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2192022 2.2346689 1.8401059 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9572338333 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9444543755 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.45D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000137 0.000035 0.000133 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782083 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006140 0.000006683 -0.000004156 2 6 0.000016172 -0.000019235 0.000013892 3 6 -0.000025530 -0.000006151 0.000026558 4 1 -0.000025986 0.000002710 -0.000011458 5 1 0.000011833 0.000009209 -0.000006986 6 1 0.000005277 0.000006892 -0.000015056 7 8 0.000004154 0.000032905 -0.000023885 8 1 -0.000001841 -0.000003618 0.000000170 9 1 -0.000001267 -0.000004373 -0.000003047 10 1 -0.000005813 -0.000005429 0.000005822 11 8 0.000028460 -0.000004264 0.000020342 12 1 -0.000014429 0.000001908 -0.000031581 13 1 0.000002829 -0.000017238 0.000029386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032905 RMS 0.000015311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018230 RMS 0.000007977 Search for a local minimum. Step number 33 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -5.54D-07 DEPred=-3.93D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.40D-02 DXMaxT set to 1.72D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00044 0.00133 0.00201 0.00445 Eigenvalues --- 0.00649 0.01521 0.01803 0.02858 0.04650 Eigenvalues --- 0.05258 0.06874 0.07240 0.07910 0.09566 Eigenvalues --- 0.11335 0.11891 0.16021 0.16126 0.16341 Eigenvalues --- 0.18774 0.25007 0.27516 0.28872 0.33347 Eigenvalues --- 0.34633 0.34747 0.34814 0.34816 0.34898 Eigenvalues --- 0.36551 0.48228 0.71869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.26538568D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33966 1.15163 -0.31241 -0.51612 0.31276 RFO-DIIS coefs: 0.02448 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062716 RMS(Int)= 0.00004706 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00004690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85173 0.00000 -0.00011 0.00009 -0.00001 2.85172 R2 2.05578 0.00000 -0.00000 0.00000 -0.00000 2.05578 R3 2.06532 -0.00000 0.00003 -0.00001 0.00002 2.06534 R4 2.06772 -0.00000 -0.00001 -0.00001 -0.00002 2.06770 R5 2.85060 -0.00002 0.00011 -0.00014 -0.00001 2.85058 R6 2.29917 -0.00001 -0.00007 0.00005 -0.00001 2.29916 R7 2.05579 -0.00001 0.00008 -0.00009 -0.00000 2.05579 R8 2.06495 0.00001 -0.00003 0.00002 -0.00001 2.06495 R9 2.06864 0.00001 -0.00004 0.00005 0.00001 2.06865 R10 4.65932 -0.00001 0.00195 -0.00089 0.00105 4.66037 R11 5.35361 -0.00000 0.00007 0.00011 0.00014 5.35375 R12 3.55705 0.00002 -0.00020 0.00002 -0.00014 3.55691 R13 1.81742 -0.00001 -0.00002 0.00001 -0.00000 1.81741 R14 1.84187 -0.00001 -0.00015 0.00010 -0.00002 1.84185 A1 1.92583 -0.00000 0.00008 -0.00008 0.00000 1.92583 A2 1.92939 0.00001 -0.00021 0.00011 -0.00010 1.92929 A3 1.90723 -0.00001 0.00012 -0.00002 0.00010 1.90732 A4 1.92481 -0.00000 -0.00004 -0.00001 -0.00005 1.92476 A5 1.91061 -0.00000 0.00012 -0.00005 0.00007 1.91068 A6 1.86488 0.00000 -0.00006 0.00005 -0.00001 1.86487 A7 2.04152 0.00001 -0.00000 0.00004 0.00002 2.04154 A8 2.10931 -0.00001 0.00005 -0.00001 0.00001 2.10932 A9 2.13235 0.00000 -0.00004 -0.00003 -0.00003 2.13232 A10 1.93925 -0.00001 -0.00006 0.00001 -0.00002 1.93923 A11 1.92742 0.00001 -0.00002 0.00012 0.00009 1.92751 A12 1.89741 -0.00001 0.00014 -0.00019 -0.00005 1.89736 A13 1.92894 0.00000 -0.00011 0.00011 0.00000 1.92894 A14 1.90459 0.00001 -0.00022 0.00022 -0.00002 1.90458 A15 1.86429 -0.00001 0.00029 -0.00030 -0.00001 1.86428 A16 2.37354 0.00001 -0.00028 0.00026 -0.00002 2.37352 A17 1.94012 0.00000 0.00047 -0.00018 0.00027 1.94039 A18 2.03319 0.00000 0.00007 -0.00016 -0.00003 2.03316 A19 0.99746 -0.00001 -0.00018 0.00002 -0.00012 0.99734 A20 2.78579 -0.00000 0.00297 -0.00054 0.00236 2.78814 A21 1.17721 0.00000 -0.00092 0.00003 -0.00070 1.17652 A22 1.84790 -0.00001 0.00005 -0.00043 -0.00013 1.84777 A23 3.78325 -0.00001 0.00279 -0.00052 0.00223 3.78548 A24 4.96461 0.00001 0.00500 0.00044 0.00549 4.97010 D1 -3.00594 -0.00000 -0.00142 0.00085 -0.00057 -3.00651 D2 0.13176 -0.00000 -0.00149 0.00085 -0.00064 0.13112 D3 -0.87207 0.00000 -0.00157 0.00087 -0.00070 -0.87277 D4 2.26564 0.00000 -0.00164 0.00086 -0.00077 2.26487 D5 1.17561 0.00001 -0.00170 0.00098 -0.00072 1.17490 D6 -1.96986 0.00001 -0.00177 0.00098 -0.00079 -1.97065 D7 -2.96532 0.00000 0.00010 0.00022 0.00031 -2.96501 D8 -0.81835 0.00001 -0.00009 0.00046 0.00036 -0.81798 D9 1.22163 -0.00000 0.00032 0.00006 0.00037 1.22200 D10 0.18021 0.00000 0.00018 0.00022 0.00038 0.18059 D11 2.32719 0.00001 -0.00002 0.00046 0.00044 2.32762 D12 -1.91602 -0.00000 0.00040 0.00006 0.00045 -1.91557 D13 -3.13274 -0.00001 -0.00002 -0.00051 -0.00054 -3.13329 D14 -3.13278 -0.00002 0.00018 -0.00065 -0.00048 -3.13327 D15 0.00476 -0.00001 -0.00010 -0.00051 -0.00062 0.00414 D16 0.00472 -0.00002 0.00011 -0.00065 -0.00056 0.00416 D17 -0.36052 0.00000 0.00004 0.00024 0.00027 -0.36025 D18 -2.50662 -0.00000 0.00019 -0.00001 0.00017 -2.50646 D19 1.73145 -0.00000 0.00004 0.00015 0.00019 1.73163 D20 0.28346 -0.00001 -0.00008 -0.00035 -0.00043 0.28303 D21 1.60204 -0.00001 -0.00508 -0.00080 -0.00592 1.59612 D22 0.30156 0.00001 -0.00056 -0.00018 -0.00068 0.30087 D23 -0.09287 0.00001 0.00005 0.00041 0.00047 -0.09239 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002629 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-6.797791D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021297 -0.077569 -0.064456 2 6 0 0.061015 -0.083604 1.444072 3 6 0 1.411626 0.087910 2.093607 4 1 0 1.359780 -0.106605 3.162696 5 1 0 2.148323 -0.565981 1.620589 6 1 0 1.750888 1.116103 1.932196 7 8 0 -0.958399 -0.217375 2.094588 8 1 0 -1.008316 -0.070853 -0.415627 9 1 0 0.561708 0.786674 -0.458834 10 1 0 0.529953 -0.969373 -0.442854 11 8 0 -0.415314 -0.146917 4.874238 12 1 0 -1.110801 -0.486668 5.445024 13 1 0 -0.768769 -0.192974 3.967087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509063 0.000000 3 C 2.572477 1.508464 0.000000 4 H 3.493836 2.154295 1.087876 0.000000 5 H 2.757202 2.149581 1.092722 1.791904 0.000000 6 H 2.898785 2.129139 1.094684 1.778232 1.756263 7 O 2.375041 1.216663 2.389606 2.554814 3.161948 8 H 1.087873 2.145254 3.489639 4.291101 3.788891 9 H 1.092929 2.151541 2.779494 3.814491 2.944660 10 H 1.094181 2.136581 2.885971 3.799075 2.653232 11 O 4.958441 3.463659 3.335380 2.466163 4.163422 12 H 5.639449 4.188464 4.233766 3.384854 5.025384 13 H 4.109849 2.658215 2.888416 2.277109 3.762262 6 7 8 9 10 6 H 0.000000 7 O 3.024032 0.000000 8 H 3.812393 2.514983 0.000000 9 H 2.690668 3.136686 1.789468 0.000000 10 H 3.388326 3.036330 1.781670 1.756408 0.000000 11 O 3.865651 2.833084 5.323543 5.501620 5.462731 12 H 4.806048 3.364695 5.876278 6.266915 6.131247 13 H 3.493299 1.882235 4.390954 4.724262 4.662301 11 12 13 11 O 0.000000 12 H 0.961733 0.000000 13 H 0.974667 1.545167 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210491 -0.366890 0.001403 2 6 0 0.727220 -0.089080 0.001326 3 6 0 0.302237 1.358261 0.008870 4 1 0 -0.766961 1.451737 0.186501 5 1 0 0.865620 1.917465 0.759823 6 1 0 0.544360 1.800414 -0.962835 7 8 0 -0.078375 -1.000774 -0.008729 8 1 0 2.396283 -1.429193 -0.141641 9 1 0 2.709352 0.213379 -0.778929 10 1 0 2.637910 -0.047203 0.956571 11 8 0 -2.735607 -0.018342 -0.026241 12 1 0 -3.417752 -0.652994 0.212142 13 1 0 -1.896645 -0.514423 -0.021473 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2191282 2.2344161 1.8399164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9545384619 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9417593640 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.45D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000029 -0.000002 0.000038 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782155 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007515 0.000019352 -0.000005486 2 6 0.000017908 -0.000026682 0.000009201 3 6 -0.000020603 0.000001272 0.000025286 4 1 -0.000023177 0.000003422 -0.000010301 5 1 0.000009247 0.000006968 -0.000006823 6 1 0.000005569 0.000004615 -0.000012159 7 8 -0.000000167 0.000031064 -0.000019424 8 1 -0.000001795 -0.000005470 0.000000035 9 1 -0.000001346 -0.000007158 -0.000004050 10 1 -0.000006224 -0.000008511 0.000006927 11 8 0.000029543 -0.000003966 0.000019155 12 1 -0.000012307 -0.000000065 -0.000022093 13 1 -0.000004164 -0.000014841 0.000019734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031064 RMS 0.000014147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016389 RMS 0.000007305 Search for a local minimum. Step number 34 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -7.19D-08 DEPred=-6.80D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.14D-03 DXMaxT set to 1.72D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00039 0.00139 0.00203 0.00438 Eigenvalues --- 0.00552 0.01517 0.01787 0.02636 0.04612 Eigenvalues --- 0.05270 0.06995 0.07248 0.07794 0.09574 Eigenvalues --- 0.11316 0.11819 0.16023 0.16126 0.16469 Eigenvalues --- 0.18732 0.25016 0.27384 0.28872 0.33304 Eigenvalues --- 0.34655 0.34756 0.34798 0.34817 0.34916 Eigenvalues --- 0.36539 0.48179 0.71841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.05619500D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.79479 -2.00000 0.13468 0.24797 -0.17744 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00136960 RMS(Int)= 0.00002934 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 0.00000 -0.00001 0.00001 0.00000 2.85172 R2 2.05578 0.00000 0.00000 -0.00000 0.00000 2.05578 R3 2.06534 -0.00001 0.00000 0.00001 0.00001 2.06535 R4 2.06770 0.00000 -0.00000 -0.00001 -0.00002 2.06768 R5 2.85058 -0.00001 0.00001 -0.00009 -0.00007 2.85051 R6 2.29916 -0.00000 -0.00001 0.00001 0.00000 2.29916 R7 2.05579 -0.00001 0.00001 -0.00005 -0.00004 2.05575 R8 2.06495 0.00001 -0.00001 0.00000 -0.00001 2.06494 R9 2.06865 0.00001 0.00000 0.00004 0.00004 2.06869 R10 4.66037 -0.00001 0.00040 0.00015 0.00054 4.66091 R11 5.35375 0.00000 0.00008 0.00014 0.00022 5.35397 R12 3.55691 0.00001 -0.00004 -0.00010 -0.00014 3.55677 R13 1.81741 -0.00000 -0.00001 -0.00000 -0.00001 1.81740 R14 1.84185 -0.00000 -0.00001 -0.00000 -0.00001 1.84184 A1 1.92583 -0.00000 0.00001 -0.00003 -0.00003 1.92580 A2 1.92929 0.00001 -0.00003 0.00002 -0.00002 1.92927 A3 1.90732 -0.00001 0.00002 0.00002 0.00003 1.90736 A4 1.92476 0.00000 -0.00001 -0.00002 -0.00003 1.92473 A5 1.91068 -0.00000 0.00002 0.00001 0.00003 1.91071 A6 1.86487 0.00000 -0.00000 0.00002 0.00001 1.86488 A7 2.04154 0.00001 0.00001 0.00006 0.00007 2.04161 A8 2.10932 -0.00001 -0.00001 0.00002 0.00001 2.10933 A9 2.13232 0.00000 -0.00000 -0.00008 -0.00008 2.13223 A10 1.93923 -0.00001 0.00004 -0.00007 -0.00004 1.93919 A11 1.92751 0.00000 0.00004 0.00016 0.00021 1.92772 A12 1.89736 -0.00000 -0.00004 -0.00012 -0.00015 1.89721 A13 1.92894 0.00000 -0.00000 0.00007 0.00007 1.92901 A14 1.90458 0.00001 -0.00008 0.00009 0.00002 1.90459 A15 1.86428 -0.00001 0.00003 -0.00013 -0.00010 1.86418 A16 2.37352 0.00001 -0.00003 0.00031 0.00027 2.37379 A17 1.94039 -0.00000 0.00009 0.00015 0.00023 1.94062 A18 2.03316 0.00001 -0.00005 -0.00010 -0.00014 2.03302 A19 0.99734 -0.00001 -0.00001 -0.00010 -0.00011 0.99723 A20 2.78814 -0.00000 0.00335 0.00347 0.00681 2.79495 A21 1.17652 0.00000 -0.00028 -0.00057 -0.00081 1.17571 A22 1.84777 -0.00001 -0.00001 -0.00038 -0.00033 1.84743 A23 3.78548 -0.00001 0.00333 0.00337 0.00669 3.79218 A24 4.97010 0.00000 0.00497 0.00742 0.01240 4.98250 D1 -3.00651 -0.00000 -0.00020 0.00047 0.00026 -3.00625 D2 0.13112 -0.00001 -0.00022 0.00028 0.00006 0.13118 D3 -0.87277 0.00000 -0.00024 0.00043 0.00019 -0.87257 D4 2.26487 0.00000 -0.00025 0.00024 -0.00001 2.26486 D5 1.17490 0.00001 -0.00024 0.00046 0.00022 1.17512 D6 -1.97065 0.00001 -0.00026 0.00028 0.00002 -1.97063 D7 -2.96501 0.00000 0.00045 0.00052 0.00097 -2.96404 D8 -0.81798 0.00001 0.00051 0.00067 0.00117 -0.81681 D9 1.22200 -0.00000 0.00054 0.00053 0.00108 1.22308 D10 0.18059 0.00001 0.00046 0.00071 0.00118 0.18177 D11 2.32762 0.00001 0.00052 0.00085 0.00138 2.32900 D12 -1.91557 -0.00000 0.00056 0.00072 0.00128 -1.91429 D13 -3.13329 -0.00001 -0.00064 -0.00121 -0.00184 -3.13512 D14 -3.13327 -0.00002 -0.00058 -0.00112 -0.00171 -3.13498 D15 0.00414 -0.00001 -0.00065 -0.00141 -0.00205 0.00209 D16 0.00416 -0.00002 -0.00060 -0.00132 -0.00192 0.00224 D17 -0.36025 0.00000 0.00012 0.00071 0.00083 -0.35942 D18 -2.50646 -0.00000 0.00003 0.00051 0.00055 -2.50591 D19 1.73163 0.00000 0.00005 0.00057 0.00062 1.73225 D20 0.28303 -0.00000 -0.00032 -0.00102 -0.00134 0.28169 D21 1.59612 -0.00001 -0.00529 -0.00844 -0.01374 1.58238 D22 0.30087 0.00000 -0.00053 -0.00144 -0.00195 0.29892 D23 -0.09239 0.00001 0.00046 0.00111 0.00156 -0.09083 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005927 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-1.012299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021190 -0.077789 -0.064415 2 6 0 0.061165 -0.083286 1.444109 3 6 0 1.411836 0.088229 2.093429 4 1 0 1.360220 -0.106859 3.162404 5 1 0 2.148799 -0.565002 1.619924 6 1 0 1.750619 1.116676 1.932484 7 8 0 -0.958179 -0.216444 2.094861 8 1 0 -1.008491 -0.070761 -0.415382 9 1 0 0.561850 0.786126 -0.459188 10 1 0 0.529424 -0.969911 -0.442605 11 8 0 -0.414552 -0.150053 4.874623 12 1 0 -1.113319 -0.483916 5.444868 13 1 0 -0.767571 -0.194241 3.967215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509063 0.000000 3 C 2.572499 1.508425 0.000000 4 H 3.493739 2.154215 1.087856 0.000000 5 H 2.757009 2.149693 1.092718 1.791925 0.000000 6 H 2.899186 2.129008 1.094706 1.778244 1.756212 7 O 2.375049 1.216664 2.389518 2.554728 3.162336 8 H 1.087874 2.145233 3.489612 4.290996 3.788829 9 H 1.092936 2.151535 2.779459 3.814544 2.943920 10 H 1.094172 2.136600 2.886136 3.798838 2.653367 11 O 4.958749 3.463985 3.335792 2.466450 4.163654 12 H 5.639525 4.188793 4.235079 3.386770 5.027741 13 H 4.109714 2.658041 2.888023 2.276588 3.761974 6 7 8 9 10 6 H 0.000000 7 O 3.023435 0.000000 8 H 3.812501 2.514970 0.000000 9 H 2.691195 3.136686 1.789454 0.000000 10 H 3.389131 3.036348 1.781683 1.756415 0.000000 11 O 3.866361 2.833199 5.323833 5.502666 5.462250 12 H 4.806337 3.364247 5.875731 6.267142 6.131650 13 H 3.492838 1.882162 4.390950 4.724566 4.661585 11 12 13 11 O 0.000000 12 H 0.961727 0.000000 13 H 0.974661 1.544963 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210502 -0.367181 0.002337 2 6 0 0.727292 -0.089049 0.001040 3 6 0 0.302526 1.358317 0.008255 4 1 0 -0.766623 1.451944 0.185976 5 1 0 0.866099 1.917865 0.758804 6 1 0 0.544577 1.800017 -0.963699 7 8 0 -0.078503 -1.000556 -0.009905 8 1 0 2.396157 -1.429491 -0.140838 9 1 0 2.710149 0.213151 -0.777456 10 1 0 2.637192 -0.047823 0.957930 11 8 0 -2.735872 -0.018114 -0.024654 12 1 0 -3.417934 -0.655261 0.207197 13 1 0 -1.896536 -0.513562 -0.021236 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2194750 2.2341627 1.8397182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9525123529 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9397335928 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.44D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000008 0.000035 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782314 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004789 0.000032550 -0.000001209 2 6 0.000003455 -0.000022420 0.000001348 3 6 0.000001652 0.000013356 0.000005205 4 1 -0.000011421 0.000005226 0.000000785 5 1 0.000001072 -0.000001013 -0.000003050 6 1 0.000001012 -0.000000889 -0.000000295 7 8 0.000000073 0.000021884 -0.000020044 8 1 -0.000001208 -0.000009080 -0.000001488 9 1 -0.000000249 -0.000010795 -0.000003077 10 1 -0.000004737 -0.000012981 0.000006991 11 8 0.000013159 -0.000006709 0.000006439 12 1 -0.000005593 -0.000005011 0.000006006 13 1 -0.000002005 -0.000004117 0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032550 RMS 0.000009729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019017 RMS 0.000006057 Search for a local minimum. Step number 35 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.59D-07 DEPred=-1.01D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 2.16D-02 DXMaxT set to 1.72D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00033 0.00127 0.00214 0.00411 Eigenvalues --- 0.00473 0.01481 0.01759 0.02417 0.04547 Eigenvalues --- 0.05308 0.06924 0.07212 0.07916 0.09584 Eigenvalues --- 0.11316 0.11860 0.16005 0.16119 0.16463 Eigenvalues --- 0.18666 0.24991 0.27366 0.28884 0.33181 Eigenvalues --- 0.34619 0.34757 0.34806 0.34825 0.35013 Eigenvalues --- 0.36509 0.48355 0.71587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.54694973D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80546 -2.00000 1.22934 -0.03480 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00151074 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 -0.00000 0.00002 -0.00001 0.00001 2.85173 R2 2.05578 0.00000 0.00000 0.00001 0.00001 2.05579 R3 2.06535 -0.00001 -0.00001 -0.00002 -0.00002 2.06532 R4 2.06768 0.00001 0.00000 0.00001 0.00001 2.06770 R5 2.85051 -0.00000 -0.00005 -0.00002 -0.00006 2.85045 R6 2.29916 -0.00000 0.00001 -0.00001 -0.00000 2.29916 R7 2.05575 -0.00000 -0.00003 0.00000 -0.00003 2.05572 R8 2.06494 0.00000 0.00000 0.00000 0.00001 2.06494 R9 2.06869 -0.00000 0.00002 0.00001 0.00003 2.06873 R10 4.66091 -0.00000 -0.00078 0.00024 -0.00055 4.66037 R11 5.35397 0.00001 0.00002 0.00021 0.00022 5.35420 R12 3.55677 0.00001 0.00003 0.00001 0.00005 3.55682 R13 1.81740 0.00001 -0.00001 0.00001 0.00000 1.81740 R14 1.84184 0.00001 0.00001 -0.00001 0.00000 1.84185 A1 1.92580 0.00000 -0.00003 0.00002 -0.00001 1.92579 A2 1.92927 0.00002 0.00008 0.00012 0.00020 1.92948 A3 1.90736 -0.00002 -0.00006 -0.00014 -0.00021 1.90715 A4 1.92473 0.00000 0.00002 0.00007 0.00009 1.92482 A5 1.91071 -0.00000 -0.00004 -0.00009 -0.00013 1.91057 A6 1.86488 0.00000 0.00002 0.00003 0.00005 1.86493 A7 2.04161 0.00001 0.00003 0.00005 0.00008 2.04169 A8 2.10933 -0.00001 -0.00000 -0.00002 -0.00002 2.10931 A9 2.13223 -0.00000 -0.00003 -0.00003 -0.00006 2.13217 A10 1.93919 -0.00001 -0.00003 -0.00002 -0.00005 1.93914 A11 1.92772 -0.00000 0.00006 0.00008 0.00014 1.92787 A12 1.89721 0.00000 -0.00006 -0.00008 -0.00013 1.89707 A13 1.92901 0.00000 0.00004 0.00004 0.00008 1.92909 A14 1.90459 0.00001 0.00005 -0.00001 0.00005 1.90464 A15 1.86418 -0.00000 -0.00008 -0.00002 -0.00010 1.86408 A16 2.37379 0.00001 0.00031 0.00025 0.00055 2.37434 A17 1.94062 0.00000 -0.00010 0.00012 0.00001 1.94064 A18 2.03302 0.00000 -0.00008 -0.00009 -0.00017 2.03285 A19 0.99723 -0.00000 0.00004 -0.00005 -0.00002 0.99721 A20 2.79495 0.00000 0.00296 0.00283 0.00578 2.80073 A21 1.17571 0.00000 0.00009 -0.00043 -0.00032 1.17540 A22 1.84743 0.00000 -0.00015 -0.00011 -0.00023 1.84720 A23 3.79218 -0.00000 0.00299 0.00278 0.00577 3.79794 A24 4.98250 -0.00000 0.00414 0.00565 0.00980 4.99229 D1 -3.00625 -0.00001 0.00074 0.00083 0.00157 -3.00467 D2 0.13118 -0.00001 0.00066 0.00099 0.00164 0.13283 D3 -0.87257 0.00001 0.00081 0.00101 0.00182 -0.87075 D4 2.26486 0.00001 0.00073 0.00116 0.00189 2.26675 D5 1.17512 0.00001 0.00085 0.00103 0.00188 1.17700 D6 -1.97063 0.00001 0.00077 0.00118 0.00195 -1.96868 D7 -2.96404 0.00001 0.00028 0.00079 0.00107 -2.96297 D8 -0.81681 0.00000 0.00036 0.00088 0.00124 -0.81557 D9 1.22308 0.00000 0.00027 0.00086 0.00112 1.22421 D10 0.18177 0.00001 0.00037 0.00063 0.00100 0.18277 D11 2.32900 0.00000 0.00045 0.00072 0.00117 2.33017 D12 -1.91429 0.00000 0.00035 0.00070 0.00106 -1.91324 D13 -3.13512 -0.00001 -0.00087 -0.00158 -0.00244 -3.13756 D14 -3.13498 -0.00001 -0.00083 -0.00146 -0.00229 -3.13726 D15 0.00209 -0.00001 -0.00095 -0.00142 -0.00237 -0.00028 D16 0.00224 -0.00001 -0.00092 -0.00130 -0.00221 0.00002 D17 -0.35942 0.00000 0.00064 0.00091 0.00155 -0.35787 D18 -2.50591 0.00000 0.00055 0.00079 0.00134 -2.50456 D19 1.73225 0.00000 0.00059 0.00080 0.00139 1.73364 D20 0.28169 -0.00000 -0.00081 -0.00119 -0.00200 0.27969 D21 1.58238 -0.00000 -0.00495 -0.00684 -0.01180 1.57058 D22 0.29892 -0.00000 -0.00103 -0.00167 -0.00270 0.29623 D23 -0.09083 0.00001 0.00080 0.00116 0.00196 -0.08887 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006114 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-7.206688D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021179 -0.078116 -0.064410 2 6 0 0.061196 -0.082572 1.444121 3 6 0 1.411843 0.089076 2.093378 4 1 0 1.360298 -0.106319 3.162284 5 1 0 2.149077 -0.563677 1.619627 6 1 0 1.750235 1.117705 1.932662 7 8 0 -0.958164 -0.215117 2.094971 8 1 0 -1.008508 -0.069492 -0.415339 9 1 0 0.563541 0.784321 -0.460044 10 1 0 0.527566 -0.971660 -0.441741 11 8 0 -0.413695 -0.153288 4.874795 12 1 0 -1.114846 -0.482662 5.444728 13 1 0 -0.766731 -0.195430 3.967294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509068 0.000000 3 C 2.572538 1.508391 0.000000 4 H 3.493650 2.154139 1.087840 0.000000 5 H 2.756755 2.149769 1.092722 1.791965 0.000000 6 H 2.899642 2.128894 1.094722 1.778273 1.756164 7 O 2.375039 1.216663 2.389449 2.554655 3.162655 8 H 1.087879 2.145234 3.489542 4.290919 3.788885 9 H 1.092923 2.151673 2.779019 3.814358 2.942117 10 H 1.094179 2.136458 2.886855 3.798849 2.654239 11 O 4.958883 3.464109 3.335807 2.466161 4.163212 12 H 5.639576 4.189034 4.235869 3.387849 5.029031 13 H 4.109648 2.657932 2.887678 2.276012 3.761526 6 7 8 9 10 6 H 0.000000 7 O 3.022943 0.000000 8 H 3.812244 2.515035 0.000000 9 H 2.691548 3.137286 1.789506 0.000000 10 H 3.390893 3.035565 1.781608 1.756445 0.000000 11 O 3.867062 2.833318 5.324129 5.504054 5.460884 12 H 4.806711 3.364075 5.875577 6.268059 6.130836 13 H 3.492731 1.882187 4.391103 4.725554 4.660185 11 12 13 11 O 0.000000 12 H 0.961729 0.000000 13 H 0.974663 1.544829 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210529 -0.367245 0.003589 2 6 0 0.727334 -0.089012 0.000518 3 6 0 0.302550 1.358314 0.007504 4 1 0 -0.766627 1.451885 0.184992 5 1 0 0.866001 1.918115 0.757962 6 1 0 0.544801 1.799790 -0.964519 7 8 0 -0.078487 -1.000482 -0.011537 8 1 0 2.396325 -1.429321 -0.141166 9 1 0 2.711622 0.214516 -0.774190 10 1 0 2.635524 -0.049807 0.960584 11 8 0 -2.735966 -0.017951 -0.022949 12 1 0 -3.418045 -0.656943 0.203723 13 1 0 -1.896455 -0.513114 -0.021167 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2198316 2.2340746 1.8396447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9522967891 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9395181320 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.44D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 0.000023 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782452 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002314 0.000029609 0.000003947 2 6 -0.000009070 -0.000025223 -0.000007736 3 6 0.000018725 0.000021656 -0.000016128 4 1 0.000001301 0.000006285 0.000008301 5 1 -0.000007318 -0.000006176 0.000002580 6 1 -0.000002728 -0.000003169 0.000010052 7 8 -0.000003251 0.000018829 -0.000015096 8 1 0.000000787 -0.000007620 -0.000000497 9 1 0.000001023 -0.000009480 -0.000002272 10 1 -0.000000720 -0.000012108 0.000004219 11 8 -0.000007877 -0.000010177 -0.000004165 12 1 0.000003532 -0.000006689 0.000023019 13 1 0.000003282 0.000004262 -0.000006224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029609 RMS 0.000011132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015105 RMS 0.000005976 Search for a local minimum. Step number 36 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.38D-07 DEPred=-7.21D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.93D-02 DXMaxT set to 1.72D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00032 0.00123 0.00145 0.00349 Eigenvalues --- 0.00500 0.01314 0.01698 0.02471 0.04449 Eigenvalues --- 0.05239 0.06550 0.07222 0.08377 0.09773 Eigenvalues --- 0.11347 0.12007 0.15943 0.16106 0.16244 Eigenvalues --- 0.18649 0.25058 0.27622 0.28895 0.33179 Eigenvalues --- 0.34603 0.34743 0.34807 0.34828 0.35090 Eigenvalues --- 0.36736 0.48511 0.71417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.74701816D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27573 -2.00000 0.72427 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00253549 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85173 -0.00001 0.00001 -0.00001 -0.00000 2.85172 R2 2.05579 -0.00000 0.00001 -0.00000 0.00001 2.05580 R3 2.06532 -0.00001 -0.00004 -0.00002 -0.00007 2.06526 R4 2.06770 0.00001 0.00003 0.00003 0.00006 2.06776 R5 2.85045 0.00001 -0.00003 -0.00002 -0.00005 2.85039 R6 2.29916 -0.00000 -0.00000 -0.00000 -0.00001 2.29915 R7 2.05572 0.00000 -0.00001 0.00000 -0.00001 2.05571 R8 2.06494 -0.00000 0.00002 -0.00001 0.00000 2.06495 R9 2.06873 -0.00001 0.00001 0.00001 0.00002 2.06875 R10 4.66037 0.00000 -0.00109 0.00084 -0.00025 4.66012 R11 5.35420 0.00001 0.00013 0.00016 0.00029 5.35449 R12 3.55682 0.00000 0.00016 0.00001 0.00017 3.55699 R13 1.81740 0.00001 0.00001 -0.00002 -0.00001 1.81739 R14 1.84185 0.00001 0.00001 -0.00004 -0.00003 1.84182 A1 1.92579 0.00000 0.00001 -0.00002 -0.00001 1.92578 A2 1.92948 0.00001 0.00027 0.00020 0.00047 1.92994 A3 1.90715 -0.00002 -0.00029 -0.00019 -0.00048 1.90666 A4 1.92482 0.00000 0.00014 0.00010 0.00024 1.92507 A5 1.91057 -0.00000 -0.00020 -0.00012 -0.00031 1.91026 A6 1.86493 0.00000 0.00006 0.00003 0.00008 1.86502 A7 2.04169 -0.00000 0.00005 -0.00000 0.00005 2.04175 A8 2.10931 0.00000 -0.00004 0.00002 -0.00001 2.10930 A9 2.13217 -0.00000 -0.00001 -0.00002 -0.00004 2.13213 A10 1.93914 -0.00000 -0.00003 -0.00001 -0.00005 1.93909 A11 1.92787 -0.00000 0.00003 0.00006 0.00010 1.92796 A12 1.89707 0.00001 -0.00006 -0.00006 -0.00011 1.89696 A13 1.92909 -0.00000 0.00006 0.00001 0.00007 1.92916 A14 1.90464 -0.00000 0.00005 -0.00002 0.00003 1.90467 A15 1.86408 0.00001 -0.00005 0.00001 -0.00004 1.86404 A16 2.37434 0.00001 0.00051 0.00026 0.00078 2.37512 A17 1.94064 0.00000 -0.00015 0.00028 0.00013 1.94076 A18 2.03285 0.00000 -0.00011 0.00008 -0.00004 2.03282 A19 0.99721 -0.00000 0.00006 -0.00009 -0.00003 0.99718 A20 2.80073 0.00000 0.00245 0.00164 0.00410 2.80483 A21 1.17540 -0.00000 0.00018 -0.00042 -0.00026 1.17513 A22 1.84720 0.00001 -0.00006 -0.00012 -0.00021 1.84699 A23 3.79794 0.00000 0.00251 0.00155 0.00407 3.80201 A24 4.99229 -0.00001 0.00352 0.00444 0.00796 5.00025 D1 -3.00467 -0.00001 0.00182 0.00156 0.00338 -3.00129 D2 0.13283 -0.00001 0.00205 0.00149 0.00354 0.13637 D3 -0.87075 0.00001 0.00219 0.00181 0.00400 -0.86675 D4 2.26675 0.00001 0.00242 0.00174 0.00415 2.27090 D5 1.17700 0.00001 0.00224 0.00184 0.00408 1.18108 D6 -1.96868 0.00001 0.00247 0.00177 0.00424 -1.96445 D7 -2.96297 0.00001 0.00066 0.00075 0.00141 -2.96157 D8 -0.81557 -0.00000 0.00073 0.00080 0.00153 -0.81404 D9 1.22421 0.00001 0.00065 0.00082 0.00147 1.22568 D10 0.18277 0.00001 0.00042 0.00083 0.00125 0.18402 D11 2.33017 -0.00000 0.00049 0.00088 0.00137 2.33154 D12 -1.91324 0.00001 0.00042 0.00090 0.00131 -1.91192 D13 -3.13756 -0.00001 -0.00178 -0.00196 -0.00374 -3.14131 D14 -3.13726 -0.00001 -0.00168 -0.00182 -0.00349 -3.14076 D15 -0.00028 -0.00001 -0.00154 -0.00204 -0.00358 -0.00386 D16 0.00002 -0.00001 -0.00144 -0.00189 -0.00333 -0.00331 D17 -0.35787 -0.00000 0.00138 0.00154 0.00291 -0.35495 D18 -2.50456 0.00001 0.00132 0.00146 0.00277 -2.50179 D19 1.73364 0.00000 0.00132 0.00144 0.00276 1.73641 D20 0.27969 -0.00000 -0.00158 -0.00189 -0.00347 0.27622 D21 1.57058 0.00000 -0.00510 -0.00633 -0.01143 1.55915 D22 0.29623 -0.00001 -0.00203 -0.00252 -0.00456 0.29167 D23 -0.08887 0.00001 0.00137 0.00173 0.00310 -0.08577 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007271 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-7.303173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021237 -0.078749 -0.064384 2 6 0 0.061174 -0.081172 1.444153 3 6 0 1.411801 0.090770 2.093307 4 1 0 1.360301 -0.104543 3.162226 5 1 0 2.149229 -0.561770 1.619558 6 1 0 1.749872 1.119498 1.932471 7 8 0 -0.958260 -0.212557 2.095115 8 1 0 -1.008404 -0.066710 -0.415362 9 1 0 0.567299 0.780521 -0.461718 10 1 0 0.523718 -0.975300 -0.439893 11 8 0 -0.413026 -0.156963 4.875079 12 1 0 -1.115830 -0.484037 5.444287 13 1 0 -0.766121 -0.196219 3.967487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509067 0.000000 3 C 2.572554 1.508362 0.000000 4 H 3.493532 2.154078 1.087836 0.000000 5 H 2.756324 2.149817 1.092724 1.792006 0.000000 6 H 2.900242 2.128794 1.094733 1.778297 1.756149 7 O 2.375026 1.216659 2.389393 2.554626 3.163003 8 H 1.087883 2.145227 3.489356 4.290842 3.789014 9 H 1.092888 2.151980 2.777965 3.813811 2.938700 10 H 1.094211 2.136128 2.888304 3.799125 2.656056 11 O 4.959132 3.464370 3.336109 2.466029 4.162623 12 H 5.639382 4.189118 4.236554 3.388664 5.029434 13 H 4.109709 2.657982 2.887604 2.275636 3.761071 6 7 8 9 10 6 H 0.000000 7 O 3.022384 0.000000 8 H 3.811495 2.515209 0.000000 9 H 2.691751 3.138618 1.789634 0.000000 10 H 3.394075 3.033859 1.781442 1.756497 0.000000 11 O 3.868646 2.833473 5.324601 5.506479 5.458579 12 H 4.807955 3.363850 5.875473 6.270002 6.128053 13 H 3.493225 1.882276 4.391450 4.727566 4.657859 11 12 13 11 O 0.000000 12 H 0.961722 0.000000 13 H 0.974649 1.544692 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210538 -0.367398 0.005608 2 6 0 0.727392 -0.088966 -0.000347 3 6 0 0.302718 1.358365 0.006408 4 1 0 -0.766571 1.451957 0.183178 5 1 0 0.865741 1.918212 0.757156 6 1 0 0.545646 1.799738 -0.965506 7 8 0 -0.078513 -1.000329 -0.014267 8 1 0 2.396578 -1.428954 -0.142647 9 1 0 2.714277 0.217465 -0.768075 10 1 0 2.632442 -0.054108 0.965370 11 8 0 -2.736188 -0.017836 -0.020829 12 1 0 -3.417884 -0.658304 0.202780 13 1 0 -1.896513 -0.512694 -0.021504 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2198137 2.2338714 1.8395006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9505328416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9377545156 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.44D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000191 0.000045 0.000018 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782606 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001382 -0.000000251 0.000006059 2 6 -0.000012912 -0.000006517 -0.000011215 3 6 0.000027900 0.000017664 -0.000024423 4 1 0.000012080 0.000005271 0.000010399 5 1 -0.000009945 -0.000007709 0.000007438 6 1 -0.000006036 -0.000004109 0.000014182 7 8 -0.000009857 0.000012457 -0.000010985 8 1 0.000001152 -0.000002295 -0.000001358 9 1 0.000001509 -0.000002721 0.000001319 10 1 0.000002962 -0.000003172 -0.000000755 11 8 -0.000015015 -0.000008541 -0.000006839 12 1 0.000004946 -0.000010050 0.000042821 13 1 0.000004598 0.000009973 -0.000026643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042821 RMS 0.000012768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024875 RMS 0.000007248 Search for a local minimum. Step number 37 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.53D-07 DEPred=-7.30D-08 R= 2.10D+00 Trust test= 2.10D+00 RLast= 2.12D-02 DXMaxT set to 1.72D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00034 0.00083 0.00125 0.00323 Eigenvalues --- 0.00515 0.01115 0.01705 0.02590 0.04433 Eigenvalues --- 0.05135 0.06474 0.07230 0.08583 0.09984 Eigenvalues --- 0.11363 0.11993 0.15954 0.16112 0.16175 Eigenvalues --- 0.18651 0.25096 0.27742 0.28917 0.33258 Eigenvalues --- 0.34591 0.34740 0.34811 0.34836 0.35065 Eigenvalues --- 0.37118 0.48700 0.71574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.05855758D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.15550 -1.96905 0.81355 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00205434 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 -0.00001 -0.00001 0.00001 0.00000 2.85172 R2 2.05580 -0.00000 0.00000 0.00001 0.00001 2.05581 R3 2.06526 -0.00000 -0.00006 -0.00000 -0.00006 2.06520 R4 2.06776 0.00000 0.00006 -0.00001 0.00005 2.06781 R5 2.85039 0.00001 -0.00001 0.00002 0.00001 2.85040 R6 2.29915 0.00000 -0.00001 0.00000 -0.00001 2.29914 R7 2.05571 0.00001 0.00002 -0.00000 0.00001 2.05572 R8 2.06495 -0.00001 -0.00000 0.00000 0.00000 2.06495 R9 2.06875 -0.00001 -0.00000 -0.00001 -0.00001 2.06874 R10 4.66012 0.00000 0.00016 -0.00074 -0.00058 4.65954 R11 5.35449 0.00002 0.00016 -0.00000 0.00016 5.35464 R12 3.55699 -0.00000 0.00016 0.00007 0.00022 3.55721 R13 1.81739 0.00002 -0.00002 0.00003 0.00002 1.81741 R14 1.84182 0.00002 -0.00004 0.00004 -0.00000 1.84182 A1 1.92578 0.00000 -0.00001 0.00003 0.00002 1.92580 A2 1.92994 -0.00000 0.00038 -0.00003 0.00035 1.93029 A3 1.90666 -0.00000 -0.00039 0.00001 -0.00038 1.90629 A4 1.92507 0.00000 0.00021 -0.00001 0.00020 1.92526 A5 1.91026 -0.00000 -0.00025 -0.00000 -0.00026 1.91001 A6 1.86502 -0.00000 0.00005 -0.00000 0.00005 1.86507 A7 2.04175 -0.00000 -0.00000 -0.00002 -0.00002 2.04173 A8 2.10930 0.00001 0.00000 -0.00003 -0.00002 2.10928 A9 2.13213 -0.00000 0.00000 0.00004 0.00004 2.13217 A10 1.93909 -0.00000 -0.00002 0.00004 0.00002 1.93911 A11 1.92796 -0.00000 -0.00000 -0.00004 -0.00004 1.92792 A12 1.89696 0.00001 -0.00002 0.00001 -0.00002 1.89694 A13 1.92916 -0.00001 0.00001 -0.00003 -0.00002 1.92914 A14 1.90467 -0.00000 -0.00000 0.00003 0.00002 1.90469 A15 1.86404 0.00001 0.00004 0.00000 0.00004 1.86408 A16 2.37512 0.00000 0.00045 0.00024 0.00069 2.37581 A17 1.94076 -0.00000 0.00014 -0.00016 -0.00002 1.94074 A18 2.03282 -0.00000 0.00010 -0.00004 0.00004 2.03286 A19 0.99718 0.00000 -0.00002 0.00009 0.00006 0.99725 A20 2.80483 0.00000 0.00003 0.00000 0.00004 2.80487 A21 1.17513 -0.00001 -0.00004 0.00032 0.00025 1.17539 A22 1.84699 0.00002 -0.00005 0.00013 0.00005 1.84704 A23 3.80201 0.00000 0.00001 0.00009 0.00011 3.80212 A24 5.00025 -0.00001 0.00122 -0.00134 -0.00012 5.00013 D1 -3.00129 -0.00000 0.00263 -0.00025 0.00237 -2.99892 D2 0.13637 -0.00000 0.00275 -0.00009 0.00267 0.13903 D3 -0.86675 0.00000 0.00314 -0.00026 0.00287 -0.86388 D4 2.27090 0.00000 0.00326 -0.00009 0.00317 2.27407 D5 1.18108 -0.00000 0.00319 -0.00027 0.00291 1.18400 D6 -1.96445 0.00000 0.00331 -0.00010 0.00321 -1.96124 D7 -2.96157 0.00001 0.00076 -0.00022 0.00054 -2.96103 D8 -0.81404 -0.00000 0.00076 -0.00026 0.00050 -0.81355 D9 1.22568 0.00001 0.00079 -0.00028 0.00051 1.22619 D10 0.18402 0.00000 0.00063 -0.00039 0.00024 0.18426 D11 2.33154 -0.00001 0.00063 -0.00043 0.00020 2.33174 D12 -1.91192 0.00001 0.00066 -0.00045 0.00021 -1.91171 D13 -3.14131 -0.00001 -0.00234 -0.00041 -0.00275 3.13913 D14 -3.14076 -0.00000 -0.00218 -0.00040 -0.00257 3.13985 D15 -0.00386 -0.00001 -0.00221 -0.00023 -0.00244 -0.00630 D16 -0.00331 -0.00000 -0.00204 -0.00022 -0.00227 -0.00557 D17 -0.35495 -0.00000 0.00211 0.00104 0.00314 -0.35181 D18 -2.50179 0.00001 0.00211 0.00109 0.00320 -2.49859 D19 1.73641 0.00000 0.00206 0.00109 0.00315 1.73956 D20 0.27622 -0.00000 -0.00238 -0.00088 -0.00326 0.27295 D21 1.55915 0.00001 -0.00361 0.00046 -0.00314 1.55601 D22 0.29167 -0.00001 -0.00307 -0.00096 -0.00404 0.28763 D23 -0.08577 0.00000 0.00198 0.00042 0.00241 -0.08337 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005891 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-4.309009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021340 -0.079232 -0.064364 2 6 0 0.061034 -0.079885 1.444181 3 6 0 1.411660 0.092134 2.093325 4 1 0 1.360040 -0.102407 3.162385 5 1 0 2.148902 -0.560997 1.620096 6 1 0 1.750031 1.120644 1.931755 7 8 0 -0.958543 -0.210278 2.095109 8 1 0 -1.008203 -0.064660 -0.415545 9 1 0 0.570275 0.777544 -0.463040 10 1 0 0.520893 -0.978116 -0.438281 11 8 0 -0.412832 -0.158730 4.875142 12 1 0 -1.115336 -0.487155 5.443959 13 1 0 -0.766271 -0.196094 3.967605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509068 0.000000 3 C 2.572543 1.508366 0.000000 4 H 3.493503 2.154100 1.087843 0.000000 5 H 2.756088 2.149792 1.092726 1.792000 0.000000 6 H 2.900443 2.128781 1.094729 1.778313 1.756173 7 O 2.375009 1.216654 2.389418 2.554709 3.163045 8 H 1.087888 2.145246 3.489233 4.290872 3.789129 9 H 1.092857 2.152209 2.777178 3.813365 2.936531 10 H 1.094239 2.135873 2.889278 3.799451 2.657314 11 O 4.959188 3.464428 3.336197 2.465722 4.161685 12 H 5.639154 4.189026 4.236512 3.388376 5.028183 13 H 4.109837 2.658120 2.887799 2.275599 3.760609 6 7 8 9 10 6 H 0.000000 7 O 3.022319 0.000000 8 H 3.810855 2.515364 0.000000 9 H 2.691577 3.139618 1.789736 0.000000 10 H 3.395975 3.032552 1.781308 1.756529 0.000000 11 O 3.870181 2.833556 5.324912 5.508112 5.456712 12 H 4.809462 3.363932 5.875693 6.271633 6.125279 13 H 3.494318 1.882395 4.391789 4.729158 4.656198 11 12 13 11 O 0.000000 12 H 0.961731 0.000000 13 H 0.974648 1.544728 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210526 -0.367400 0.007150 2 6 0 0.727393 -0.088950 -0.001060 3 6 0 0.302748 1.358392 0.005654 4 1 0 -0.766735 1.451984 0.181290 5 1 0 0.864962 1.917962 0.757218 6 1 0 0.546776 1.800031 -0.965858 7 8 0 -0.078477 -1.000315 -0.016368 8 1 0 2.396896 -1.428541 -0.143667 9 1 0 2.716232 0.219819 -0.763415 10 1 0 2.630006 -0.057155 0.968995 11 8 0 -2.736255 -0.017846 -0.019639 12 1 0 -3.417643 -0.658279 0.205041 13 1 0 -1.896635 -0.512792 -0.022012 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2193916 2.2338205 1.8394702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9495387185 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9367605531 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.44D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000042 0.000002 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782705 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003753 -0.000024623 0.000004646 2 6 -0.000005786 -0.000005306 -0.000012896 3 6 0.000020170 0.000011247 -0.000017956 4 1 0.000010832 0.000002692 0.000006922 5 1 -0.000006903 -0.000004009 0.000006919 6 1 -0.000004108 -0.000001963 0.000010422 7 8 -0.000013636 0.000014399 -0.000003758 8 1 0.000001857 0.000003799 0.000000136 9 1 0.000001324 0.000004842 0.000001991 10 1 0.000005256 0.000005096 -0.000003441 11 8 -0.000019208 -0.000008125 -0.000001480 12 1 0.000009794 -0.000006231 0.000033688 13 1 0.000004161 0.000008181 -0.000025193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033688 RMS 0.000011418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017116 RMS 0.000006124 Search for a local minimum. Step number 38 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -9.94D-08 DEPred=-4.31D-08 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.22D-02 DXMaxT set to 1.72D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00034 0.00062 0.00119 0.00290 Eigenvalues --- 0.00504 0.00897 0.01739 0.02543 0.04398 Eigenvalues --- 0.05023 0.06695 0.07238 0.08452 0.09512 Eigenvalues --- 0.11338 0.11887 0.16019 0.16134 0.16372 Eigenvalues --- 0.18649 0.25146 0.27711 0.28882 0.33362 Eigenvalues --- 0.34547 0.34757 0.34816 0.34838 0.35055 Eigenvalues --- 0.36390 0.48089 0.71776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.98639605D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82393 -0.64012 -0.73547 0.55166 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00170402 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 -0.00000 -0.00000 -0.00001 -0.00001 2.85171 R2 2.05581 -0.00000 0.00000 -0.00000 0.00000 2.05581 R3 2.06520 0.00000 -0.00005 0.00002 -0.00003 2.06517 R4 2.06781 -0.00000 0.00005 -0.00001 0.00004 2.06785 R5 2.85040 0.00001 0.00003 0.00001 0.00004 2.85044 R6 2.29914 0.00001 -0.00001 -0.00000 -0.00001 2.29913 R7 2.05572 0.00000 0.00003 0.00001 0.00003 2.05576 R8 2.06495 -0.00001 0.00000 -0.00001 -0.00001 2.06495 R9 2.06874 -0.00000 -0.00002 0.00000 -0.00002 2.06872 R10 4.65954 0.00000 -0.00022 -0.00029 -0.00051 4.65903 R11 5.35464 0.00002 0.00006 0.00007 0.00013 5.35478 R12 3.55721 -0.00000 0.00019 0.00010 0.00029 3.55750 R13 1.81741 0.00001 0.00001 -0.00001 -0.00000 1.81741 R14 1.84182 0.00002 -0.00001 -0.00001 -0.00002 1.84180 A1 1.92580 0.00000 0.00002 0.00000 0.00002 1.92582 A2 1.93029 -0.00001 0.00026 -0.00008 0.00018 1.93048 A3 1.90629 0.00001 -0.00029 0.00008 -0.00021 1.90608 A4 1.92526 -0.00000 0.00016 -0.00004 0.00011 1.92538 A5 1.91001 0.00000 -0.00019 0.00006 -0.00013 1.90987 A6 1.86507 -0.00000 0.00003 -0.00001 0.00002 1.86508 A7 2.04173 -0.00000 -0.00005 -0.00000 -0.00005 2.04168 A8 2.10928 0.00001 -0.00001 0.00000 -0.00000 2.10927 A9 2.13217 -0.00000 0.00006 0.00000 0.00006 2.13223 A10 1.93911 -0.00000 0.00003 0.00002 0.00005 1.93917 A11 1.92792 -0.00000 -0.00010 0.00003 -0.00007 1.92785 A12 1.89694 0.00000 0.00004 -0.00003 0.00001 1.89695 A13 1.92914 -0.00000 -0.00005 -0.00001 -0.00006 1.92908 A14 1.90469 -0.00000 -0.00000 -0.00002 -0.00002 1.90467 A15 1.86408 0.00001 0.00008 0.00000 0.00008 1.86416 A16 2.37581 0.00000 0.00040 0.00008 0.00048 2.37629 A17 1.94074 -0.00000 0.00000 -0.00007 -0.00006 1.94068 A18 2.03286 -0.00000 0.00012 -0.00005 0.00007 2.03293 A19 0.99725 0.00000 0.00006 0.00004 0.00009 0.99734 A20 2.80487 0.00000 -0.00240 -0.00025 -0.00265 2.80223 A21 1.17539 -0.00001 0.00034 0.00009 0.00041 1.17579 A22 1.84704 0.00001 0.00013 0.00003 0.00014 1.84718 A23 3.80212 0.00000 -0.00235 -0.00021 -0.00255 3.79956 A24 5.00013 -0.00001 -0.00404 -0.00052 -0.00456 4.99556 D1 -2.99892 0.00000 0.00171 -0.00055 0.00116 -2.99776 D2 0.13903 0.00000 0.00194 -0.00065 0.00130 0.14033 D3 -0.86388 -0.00000 0.00210 -0.00066 0.00144 -0.86244 D4 2.27407 -0.00000 0.00233 -0.00075 0.00158 2.27565 D5 1.18400 -0.00000 0.00211 -0.00067 0.00144 1.18544 D6 -1.96124 -0.00001 0.00235 -0.00077 0.00158 -1.95966 D7 -2.96103 0.00000 0.00011 0.00021 0.00033 -2.96070 D8 -0.81355 -0.00000 0.00001 0.00024 0.00025 -0.81330 D9 1.22619 0.00001 0.00007 0.00024 0.00031 1.22650 D10 0.18426 0.00000 -0.00012 0.00031 0.00019 0.18445 D11 2.33174 -0.00000 -0.00023 0.00034 0.00011 2.33185 D12 -1.91171 0.00001 -0.00017 0.00034 0.00018 -1.91153 D13 3.13913 -0.00001 -0.00161 -0.00046 -0.00207 3.13706 D14 3.13985 -0.00000 -0.00150 -0.00041 -0.00191 3.13794 D15 -0.00630 -0.00001 -0.00136 -0.00056 -0.00192 -0.00822 D16 -0.00557 -0.00000 -0.00126 -0.00051 -0.00177 -0.00734 D17 -0.35181 -0.00000 0.00227 0.00024 0.00251 -0.34930 D18 -2.49859 0.00000 0.00240 0.00019 0.00260 -2.49600 D19 1.73956 0.00000 0.00234 0.00020 0.00254 1.74210 D20 0.27295 -0.00000 -0.00222 -0.00038 -0.00260 0.27035 D21 1.55601 0.00001 0.00182 0.00014 0.00196 1.55797 D22 0.28763 -0.00001 -0.00268 -0.00055 -0.00324 0.28439 D23 -0.08337 0.00000 0.00147 0.00043 0.00190 -0.08147 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007385 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-4.237934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021449 -0.079666 -0.064347 2 6 0 0.060835 -0.078770 1.444198 3 6 0 1.411491 0.093061 2.093376 4 1 0 1.359706 -0.100636 3.162600 5 1 0 2.148385 -0.560886 1.620738 6 1 0 1.750414 1.121263 1.931062 7 8 0 -0.958939 -0.207965 2.095045 8 1 0 -1.007987 -0.063612 -0.415778 9 1 0 0.572200 0.775459 -0.464018 10 1 0 0.519252 -0.980076 -0.436981 11 8 0 -0.412928 -0.159200 4.875140 12 1 0 -1.114118 -0.491062 5.443579 13 1 0 -0.766767 -0.195142 3.967712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509060 0.000000 3 C 2.572513 1.508387 0.000000 4 H 3.493503 2.154170 1.087861 0.000000 5 H 2.755892 2.149760 1.092724 1.791977 0.000000 6 H 2.900552 2.128800 1.094721 1.778308 1.756219 7 O 2.374994 1.216648 2.389468 2.554860 3.163065 8 H 1.087888 2.145256 3.489166 4.290936 3.789111 9 H 1.092841 2.152322 2.776750 3.813144 2.935368 10 H 1.094259 2.135729 2.889710 3.799574 2.657820 11 O 4.959188 3.464430 3.336217 2.465451 4.160865 12 H 5.638796 4.188740 4.236008 3.387492 5.026223 13 H 4.110003 2.658306 2.888080 2.275747 3.760341 6 7 8 9 10 6 H 0.000000 7 O 3.022305 0.000000 8 H 3.810559 2.515447 0.000000 9 H 2.691500 3.140113 1.789793 0.000000 10 H 3.396912 3.031891 1.781240 1.756541 0.000000 11 O 3.871334 2.833626 5.325133 5.509144 5.455403 12 H 4.810708 3.364061 5.875886 6.272754 6.122746 13 H 3.495292 1.882546 4.392092 4.730236 4.655244 11 12 13 11 O 0.000000 12 H 0.961730 0.000000 13 H 0.974638 1.544799 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210509 -0.367329 0.008415 2 6 0 0.727379 -0.088959 -0.001584 3 6 0 0.302716 1.358400 0.005109 4 1 0 -0.766948 1.452000 0.179743 5 1 0 0.864183 1.917691 0.757434 6 1 0 0.547680 1.800308 -0.966036 7 8 0 -0.078413 -1.000363 -0.018103 8 1 0 2.397194 -1.428228 -0.143714 9 1 0 2.717530 0.221199 -0.760263 10 1 0 2.628288 -0.058693 0.971538 11 8 0 -2.736279 -0.017926 -0.019009 12 1 0 -3.417230 -0.657558 0.209247 13 1 0 -1.896792 -0.513070 -0.022688 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2188527 2.2338169 1.8394826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9489233598 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9361452418 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.45D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000083 0.000031 -0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782777 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003429 -0.000042259 -0.000000936 2 6 0.000007697 0.000003009 -0.000008815 3 6 0.000007656 0.000000082 -0.000001080 4 1 0.000002659 0.000000181 -0.000002558 5 1 -0.000000160 0.000001485 0.000003863 6 1 -0.000001007 0.000000508 0.000002170 7 8 -0.000016809 0.000013343 0.000004085 8 1 0.000001027 0.000007860 0.000000454 9 1 0.000000576 0.000009395 0.000002529 10 1 0.000004938 0.000011398 -0.000004870 11 8 -0.000006544 -0.000002702 0.000009234 12 1 0.000004524 -0.000004513 0.000023775 13 1 -0.000001130 0.000002213 -0.000027852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042259 RMS 0.000010595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019408 RMS 0.000005921 Search for a local minimum. Step number 39 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -7.23D-08 DEPred=-4.24D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.03D-02 DXMaxT set to 1.72D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00029 0.00061 0.00121 0.00271 Eigenvalues --- 0.00468 0.00756 0.01749 0.02462 0.04327 Eigenvalues --- 0.04965 0.06970 0.07237 0.08097 0.09057 Eigenvalues --- 0.11302 0.11873 0.16013 0.16127 0.16543 Eigenvalues --- 0.18652 0.25164 0.27636 0.28849 0.33488 Eigenvalues --- 0.34506 0.34769 0.34812 0.34820 0.35055 Eigenvalues --- 0.36074 0.47859 0.72008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.04580344D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.28836 -1.88309 0.59473 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117911 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85171 0.00000 -0.00002 0.00001 -0.00001 2.85170 R2 2.05581 -0.00000 -0.00000 0.00000 -0.00000 2.05581 R3 2.06517 0.00001 -0.00000 0.00001 0.00001 2.06518 R4 2.06785 -0.00001 0.00002 -0.00002 -0.00000 2.06785 R5 2.85044 0.00000 0.00005 -0.00001 0.00004 2.85048 R6 2.29913 0.00002 -0.00001 0.00001 0.00000 2.29913 R7 2.05576 -0.00000 0.00004 -0.00002 0.00002 2.05578 R8 2.06495 -0.00000 -0.00001 -0.00000 -0.00001 2.06494 R9 2.06872 -0.00000 -0.00002 0.00001 -0.00001 2.06872 R10 4.65903 0.00000 -0.00031 -0.00029 -0.00060 4.65842 R11 5.35478 0.00001 0.00008 0.00002 0.00009 5.35487 R12 3.55750 -0.00001 0.00023 0.00003 0.00026 3.55776 R13 1.81741 0.00001 -0.00001 0.00003 0.00001 1.81742 R14 1.84180 0.00002 -0.00002 0.00004 0.00001 1.84181 A1 1.92582 -0.00000 0.00002 0.00000 0.00002 1.92584 A2 1.93048 -0.00001 0.00003 -0.00009 -0.00006 1.93042 A3 1.90608 0.00001 -0.00004 0.00009 0.00004 1.90612 A4 1.92538 -0.00000 0.00003 -0.00005 -0.00002 1.92535 A5 1.90987 0.00000 -0.00002 0.00006 0.00004 1.90991 A6 1.86508 -0.00000 -0.00001 -0.00001 -0.00002 1.86506 A7 2.04168 -0.00000 -0.00006 0.00002 -0.00004 2.04164 A8 2.10927 0.00000 0.00001 0.00000 0.00001 2.10928 A9 2.13223 -0.00000 0.00005 -0.00002 0.00003 2.13226 A10 1.93917 -0.00000 0.00006 -0.00003 0.00002 1.93919 A11 1.92785 0.00000 -0.00006 0.00006 0.00000 1.92786 A12 1.89695 0.00000 0.00002 -0.00004 -0.00002 1.89694 A13 1.92908 -0.00000 -0.00006 0.00003 -0.00004 1.92904 A14 1.90467 -0.00000 -0.00004 0.00001 -0.00003 1.90464 A15 1.86416 0.00000 0.00008 -0.00002 0.00006 1.86423 A16 2.37629 0.00001 0.00021 0.00011 0.00032 2.37661 A17 1.94068 -0.00000 -0.00007 -0.00004 -0.00011 1.94057 A18 2.03293 -0.00000 0.00006 0.00000 0.00007 2.03300 A19 0.99734 -0.00000 0.00008 0.00001 0.00009 0.99742 A20 2.80223 0.00000 -0.00343 0.00022 -0.00322 2.79900 A21 1.17579 -0.00000 0.00037 0.00009 0.00048 1.17627 A22 1.84718 0.00001 0.00015 0.00005 0.00022 1.84740 A23 3.79956 0.00000 -0.00335 0.00022 -0.00314 3.79643 A24 4.99556 -0.00001 -0.00581 -0.00020 -0.00600 4.98956 D1 -2.99776 0.00001 0.00008 -0.00044 -0.00036 -2.99812 D2 0.14033 0.00001 0.00008 -0.00047 -0.00039 0.13994 D3 -0.86244 -0.00000 0.00015 -0.00056 -0.00041 -0.86285 D4 2.27565 -0.00001 0.00015 -0.00059 -0.00044 2.27521 D5 1.18544 -0.00001 0.00012 -0.00057 -0.00045 1.18499 D6 -1.95966 -0.00001 0.00012 -0.00060 -0.00048 -1.96014 D7 -2.96070 0.00000 0.00010 0.00023 0.00033 -2.96037 D8 -0.81330 -0.00000 0.00002 0.00028 0.00030 -0.81300 D9 1.22650 0.00000 0.00010 0.00027 0.00037 1.22687 D10 0.18445 0.00000 0.00010 0.00026 0.00036 0.18481 D11 2.33185 -0.00000 0.00002 0.00031 0.00033 2.33218 D12 -1.91153 0.00000 0.00010 0.00030 0.00040 -1.91114 D13 3.13706 -0.00000 -0.00103 -0.00035 -0.00138 3.13568 D14 3.13794 -0.00000 -0.00093 -0.00039 -0.00133 3.13662 D15 -0.00822 -0.00000 -0.00103 -0.00038 -0.00141 -0.00963 D16 -0.00734 -0.00000 -0.00093 -0.00042 -0.00136 -0.00870 D17 -0.34930 0.00000 0.00136 0.00004 0.00140 -0.34790 D18 -2.49600 -0.00000 0.00144 -0.00004 0.00141 -2.49459 D19 1.74210 0.00000 0.00140 -0.00003 0.00137 1.74347 D20 0.27035 -0.00000 -0.00141 -0.00015 -0.00157 0.26878 D21 1.55797 0.00000 0.00439 0.00005 0.00444 1.56241 D22 0.28439 -0.00000 -0.00177 -0.00012 -0.00189 0.28251 D23 -0.08147 0.00000 0.00102 0.00027 0.00128 -0.08019 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005976 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-2.533703D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021538 -0.080008 -0.064361 2 6 0 0.060632 -0.077959 1.444186 3 6 0 1.411333 0.093384 2.093448 4 1 0 1.359331 -0.099754 3.162773 5 1 0 2.147881 -0.561253 1.621241 6 1 0 1.750856 1.121313 1.930690 7 8 0 -0.959367 -0.205857 2.094942 8 1 0 -1.007816 -0.063832 -0.416023 9 1 0 0.572663 0.774649 -0.464528 10 1 0 0.519140 -0.980837 -0.436249 11 8 0 -0.413078 -0.158912 4.875063 12 1 0 -1.112743 -0.494225 5.443372 13 1 0 -0.767381 -0.193944 3.967774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509055 0.000000 3 C 2.572496 1.508408 0.000000 4 H 3.493490 2.154214 1.087870 0.000000 5 H 2.755755 2.149775 1.092717 1.791958 0.000000 6 H 2.900680 2.128803 1.094717 1.778293 1.756251 7 O 2.374995 1.216650 2.389511 2.554972 3.163176 8 H 1.087887 2.145264 3.489190 4.290974 3.788970 9 H 1.092845 2.152279 2.776820 3.813232 2.935366 10 H 1.094258 2.135756 2.889520 3.799367 2.657463 11 O 4.959136 3.464372 3.336092 2.465132 4.160258 12 H 5.638554 4.188504 4.235355 3.386427 5.024425 13 H 4.110169 2.658487 2.888330 2.275918 3.760303 6 7 8 9 10 6 H 0.000000 7 O 3.022196 0.000000 8 H 3.810762 2.515445 0.000000 9 H 2.691725 3.139967 1.789782 0.000000 10 H 3.396846 3.032079 1.781264 1.756529 0.000000 11 O 3.871811 2.833674 5.325256 5.509487 5.454780 12 H 4.811350 3.364322 5.876118 6.273269 6.121256 13 H 3.495873 1.882684 4.392313 4.730664 4.655078 11 12 13 11 O 0.000000 12 H 0.961738 0.000000 13 H 0.974644 1.544938 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210512 -0.367190 0.009353 2 6 0 0.727367 -0.088978 -0.001894 3 6 0 0.302592 1.358370 0.004754 4 1 0 -0.767185 1.451899 0.178795 5 1 0 0.863570 1.917591 0.757486 6 1 0 0.548048 1.800397 -0.966210 7 8 0 -0.078318 -1.000462 -0.019363 8 1 0 2.397453 -1.428084 -0.142488 9 1 0 2.718038 0.221281 -0.759040 10 1 0 2.627531 -0.058319 0.972730 11 8 0 -2.736237 -0.018029 -0.018731 12 1 0 -3.416913 -0.656567 0.213410 13 1 0 -1.896924 -0.513473 -0.023210 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2185050 2.2338574 1.8395316 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9486890530 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9359108906 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.45D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000010 0.000015 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782833 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002427 -0.000036998 -0.000004149 2 6 0.000012497 0.000001469 -0.000003007 3 6 -0.000002541 -0.000004477 0.000008707 4 1 -0.000004252 -0.000000862 -0.000006305 5 1 0.000003554 0.000004167 0.000000275 6 1 0.000001602 0.000001766 -0.000002973 7 8 -0.000011464 0.000010822 0.000005437 8 1 0.000000462 0.000007405 0.000000640 9 1 0.000000146 0.000009011 0.000001454 10 1 0.000003144 0.000011135 -0.000003357 11 8 0.000001207 -0.000000475 0.000014050 12 1 0.000003076 0.000000104 0.000002334 13 1 -0.000005004 -0.000003066 -0.000013106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036998 RMS 0.000008393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012666 RMS 0.000004228 Search for a local minimum. Step number 40 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -5.58D-08 DEPred=-2.53D-08 R= 2.20D+00 Trust test= 2.20D+00 RLast= 9.98D-03 DXMaxT set to 1.72D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00028 0.00061 0.00130 0.00174 Eigenvalues --- 0.00473 0.00699 0.01753 0.02470 0.04268 Eigenvalues --- 0.04963 0.06388 0.07219 0.08565 0.08651 Eigenvalues --- 0.11292 0.11899 0.15861 0.16097 0.16214 Eigenvalues --- 0.18667 0.25180 0.27756 0.28897 0.33337 Eigenvalues --- 0.34437 0.34711 0.34784 0.34822 0.35236 Eigenvalues --- 0.35323 0.48080 0.71462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.84490439D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77585 -1.00149 0.22563 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077918 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85170 0.00001 -0.00000 0.00000 -0.00000 2.85170 R2 2.05581 -0.00000 -0.00000 -0.00000 -0.00000 2.05580 R3 2.06518 0.00001 0.00001 0.00002 0.00003 2.06521 R4 2.06785 -0.00001 -0.00001 -0.00002 -0.00003 2.06782 R5 2.85048 -0.00000 0.00002 -0.00000 0.00002 2.85050 R6 2.29913 0.00001 0.00001 0.00000 0.00001 2.29914 R7 2.05578 -0.00000 0.00001 -0.00000 0.00000 2.05578 R8 2.06494 -0.00000 -0.00001 -0.00000 -0.00001 2.06493 R9 2.06872 0.00000 -0.00000 0.00000 0.00000 2.06872 R10 4.65842 0.00000 -0.00035 -0.00034 -0.00069 4.65773 R11 5.35487 0.00001 0.00004 0.00010 0.00014 5.35501 R12 3.55776 -0.00000 0.00014 0.00013 0.00027 3.55803 R13 1.81742 -0.00000 0.00001 -0.00002 -0.00001 1.81742 R14 1.84181 0.00001 0.00001 -0.00001 0.00001 1.84182 A1 1.92584 -0.00000 0.00001 -0.00001 0.00000 1.92585 A2 1.93042 -0.00001 -0.00009 -0.00010 -0.00019 1.93023 A3 1.90612 0.00001 0.00008 0.00011 0.00019 1.90631 A4 1.92535 -0.00000 -0.00004 -0.00006 -0.00010 1.92525 A5 1.90991 0.00000 0.00006 0.00008 0.00014 1.91005 A6 1.86506 -0.00000 -0.00002 -0.00002 -0.00004 1.86502 A7 2.04164 0.00000 -0.00002 0.00001 -0.00001 2.04163 A8 2.10928 0.00000 0.00001 0.00000 0.00001 2.10929 A9 2.13226 -0.00000 0.00001 -0.00002 -0.00000 2.13226 A10 1.93919 -0.00000 0.00001 -0.00002 -0.00001 1.93918 A11 1.92786 0.00000 0.00002 0.00002 0.00004 1.92789 A12 1.89694 -0.00000 -0.00002 -0.00000 -0.00002 1.89692 A13 1.92904 0.00000 -0.00001 0.00001 -0.00001 1.92904 A14 1.90464 0.00000 -0.00002 0.00001 -0.00001 1.90462 A15 1.86423 -0.00000 0.00003 -0.00001 0.00002 1.86424 A16 2.37661 0.00001 0.00014 0.00020 0.00034 2.37694 A17 1.94057 -0.00000 -0.00007 -0.00004 -0.00012 1.94045 A18 2.03300 0.00000 0.00004 -0.00002 0.00002 2.03301 A19 0.99742 -0.00000 0.00005 -0.00000 0.00005 0.99747 A20 2.79900 0.00000 -0.00190 0.00026 -0.00164 2.79736 A21 1.17627 0.00000 0.00028 0.00005 0.00033 1.17660 A22 1.84740 -0.00000 0.00014 -0.00005 0.00009 1.84749 A23 3.79643 -0.00000 -0.00186 0.00026 -0.00160 3.79483 A24 4.98956 -0.00000 -0.00363 0.00044 -0.00319 4.98637 D1 -2.99812 0.00001 -0.00054 -0.00070 -0.00124 -2.99936 D2 0.13994 0.00000 -0.00059 -0.00082 -0.00141 0.13853 D3 -0.86285 -0.00000 -0.00065 -0.00085 -0.00149 -0.86434 D4 2.27521 -0.00001 -0.00070 -0.00096 -0.00166 2.27354 D5 1.18499 -0.00001 -0.00067 -0.00086 -0.00154 1.18345 D6 -1.96014 -0.00001 -0.00073 -0.00098 -0.00171 -1.96184 D7 -2.96037 -0.00000 0.00018 -0.00008 0.00010 -2.96027 D8 -0.81300 0.00000 0.00018 -0.00007 0.00011 -0.81289 D9 1.22687 -0.00000 0.00021 -0.00008 0.00014 1.22701 D10 0.18481 0.00000 0.00024 0.00004 0.00027 0.18508 D11 2.33218 0.00000 0.00023 0.00005 0.00028 2.33246 D12 -1.91114 -0.00000 0.00027 0.00004 0.00031 -1.91083 D13 3.13568 -0.00000 -0.00060 -0.00026 -0.00087 3.13482 D14 3.13662 -0.00000 -0.00060 -0.00024 -0.00084 3.13578 D15 -0.00963 -0.00000 -0.00066 -0.00039 -0.00105 -0.01068 D16 -0.00870 -0.00000 -0.00065 -0.00036 -0.00102 -0.00971 D17 -0.34790 0.00000 0.00052 0.00046 0.00098 -0.34693 D18 -2.49459 -0.00000 0.00051 0.00044 0.00094 -2.49365 D19 1.74347 -0.00000 0.00049 0.00045 0.00094 1.74440 D20 0.26878 -0.00000 -0.00063 -0.00048 -0.00111 0.26767 D21 1.56241 0.00000 0.00300 -0.00092 0.00208 1.56449 D22 0.28251 0.00000 -0.00073 -0.00059 -0.00132 0.28119 D23 -0.08019 0.00000 0.00057 0.00038 0.00094 -0.07924 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002936 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-1.863468D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021580 -0.080203 -0.064393 2 6 0 0.060489 -0.077499 1.444157 3 6 0 1.411231 0.093311 2.093502 4 1 0 1.358994 -0.099414 3.162892 5 1 0 2.147482 -0.561892 1.621631 6 1 0 1.751322 1.121005 1.930431 7 8 0 -0.959687 -0.204303 2.094857 8 1 0 -1.007738 -0.064822 -0.416191 9 1 0 0.572053 0.774848 -0.464662 10 1 0 0.520013 -0.980655 -0.436039 11 8 0 -0.413064 -0.158750 4.875014 12 1 0 -1.111936 -0.495767 5.443285 13 1 0 -0.767749 -0.193091 3.967843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509055 0.000000 3 C 2.572499 1.508420 0.000000 4 H 3.493482 2.154216 1.087872 0.000000 5 H 2.755751 2.149808 1.092712 1.791950 0.000000 6 H 2.900730 2.128800 1.094718 1.778287 1.756258 7 O 2.375005 1.216654 2.389524 2.554991 3.163275 8 H 1.087885 2.145266 3.489266 4.290973 3.788827 9 H 1.092862 2.152158 2.777214 3.813497 2.936234 10 H 1.094244 2.135882 2.888988 3.799050 2.656694 11 O 4.959116 3.464337 3.335925 2.464767 4.159738 12 H 5.638446 4.188382 4.234906 3.385673 5.023267 13 H 4.110318 2.658633 2.888448 2.275908 3.760225 6 7 8 9 10 6 H 0.000000 7 O 3.022093 0.000000 8 H 3.811198 2.515378 0.000000 9 H 2.692020 3.139443 1.789730 0.000000 10 H 3.396067 3.032766 1.781339 1.756507 0.000000 11 O 3.872068 2.833751 5.325346 5.509465 5.454672 12 H 4.811688 3.364535 5.876225 6.273286 6.120851 13 H 3.496229 1.882828 4.392471 4.730653 4.655402 11 12 13 11 O 0.000000 12 H 0.961735 0.000000 13 H 0.974649 1.544994 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210538 -0.367051 0.009983 2 6 0 0.727370 -0.088997 -0.002029 3 6 0 0.302446 1.358320 0.004509 4 1 0 -0.767419 1.451719 0.178093 5 1 0 0.863022 1.917591 0.757496 6 1 0 0.548253 1.800395 -0.966344 7 8 0 -0.078218 -1.000560 -0.020178 8 1 0 2.397633 -1.428096 -0.140592 9 1 0 2.718035 0.220493 -0.759163 10 1 0 2.627470 -0.056828 0.972947 11 8 0 -2.736202 -0.018083 -0.018502 12 1 0 -3.416738 -0.655999 0.215737 13 1 0 -1.897024 -0.513759 -0.023515 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2184389 2.2338771 1.8395633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9485495005 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9357712919 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.45D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000005 -0.000021 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782863 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000558 -0.000020770 -0.000004309 2 6 0.000010040 0.000002644 0.000000266 3 6 -0.000005891 -0.000005004 0.000010787 4 1 -0.000005543 -0.000001294 -0.000006717 5 1 0.000004106 0.000003883 -0.000001070 6 1 0.000001918 0.000001565 -0.000004404 7 8 -0.000005082 0.000005210 0.000004627 8 1 0.000000017 0.000004211 0.000000317 9 1 -0.000000094 0.000005074 0.000000756 10 1 0.000001172 0.000006515 -0.000001529 11 8 0.000006484 0.000002278 0.000009456 12 1 -0.000002364 0.000000031 -0.000002535 13 1 -0.000004205 -0.000004342 -0.000005646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020770 RMS 0.000005666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006967 RMS 0.000002693 Search for a local minimum. Step number 41 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.98D-08 DEPred=-1.86D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 6.70D-03 DXMaxT set to 1.72D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00013 0.00034 0.00057 0.00102 0.00133 Eigenvalues --- 0.00497 0.00693 0.01747 0.02476 0.04286 Eigenvalues --- 0.04992 0.05820 0.07222 0.08359 0.08857 Eigenvalues --- 0.11299 0.11899 0.15552 0.16068 0.16151 Eigenvalues --- 0.18616 0.25190 0.27795 0.28889 0.32676 Eigenvalues --- 0.34281 0.34636 0.34775 0.34822 0.34951 Eigenvalues --- 0.35374 0.48057 0.70669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.42175088D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.13664 -2.00000 0.86336 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058997 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85170 0.00000 0.00001 -0.00000 0.00001 2.85171 R2 2.05580 0.00000 -0.00000 0.00000 -0.00000 2.05580 R3 2.06521 0.00000 0.00003 0.00000 0.00003 2.06524 R4 2.06782 -0.00000 -0.00003 -0.00000 -0.00003 2.06779 R5 2.85050 -0.00000 -0.00001 0.00000 -0.00001 2.85049 R6 2.29914 0.00001 0.00001 0.00000 0.00001 2.29915 R7 2.05578 -0.00000 -0.00001 -0.00001 -0.00002 2.05576 R8 2.06493 0.00000 -0.00000 -0.00000 -0.00001 2.06492 R9 2.06872 0.00000 0.00001 0.00000 0.00001 2.06873 R10 4.65773 0.00000 -0.00026 0.00036 0.00010 4.65783 R11 5.35501 0.00000 0.00008 -0.00001 0.00008 5.35509 R12 3.55803 -0.00000 0.00008 -0.00004 0.00004 3.55807 R13 1.81742 -0.00000 -0.00002 0.00003 0.00001 1.81743 R14 1.84182 0.00000 -0.00000 0.00002 0.00002 1.84184 A1 1.92585 -0.00000 -0.00001 0.00000 -0.00001 1.92584 A2 1.93023 -0.00001 -0.00016 -0.00003 -0.00019 1.93004 A3 1.90631 0.00001 0.00017 0.00003 0.00020 1.90651 A4 1.92525 -0.00000 -0.00010 -0.00001 -0.00011 1.92514 A5 1.91005 0.00000 0.00012 0.00002 0.00015 1.91020 A6 1.86502 -0.00000 -0.00002 -0.00000 -0.00003 1.86500 A7 2.04163 0.00000 0.00002 0.00001 0.00003 2.04166 A8 2.10929 -0.00000 0.00001 0.00001 0.00001 2.10930 A9 2.13226 -0.00000 -0.00003 -0.00001 -0.00005 2.13222 A10 1.93918 -0.00000 -0.00004 -0.00001 -0.00005 1.93913 A11 1.92789 0.00000 0.00004 0.00004 0.00008 1.92798 A12 1.89692 -0.00000 -0.00000 -0.00003 -0.00003 1.89689 A13 1.92904 0.00000 0.00002 0.00000 0.00002 1.92906 A14 1.90462 0.00000 0.00001 0.00000 0.00001 1.90463 A15 1.86424 -0.00000 -0.00003 -0.00000 -0.00004 1.86421 A16 2.37694 0.00001 0.00010 0.00001 0.00012 2.37706 A17 1.94045 -0.00000 -0.00004 0.00010 0.00007 1.94052 A18 2.03301 0.00000 -0.00004 0.00009 0.00005 2.03306 A19 0.99747 -0.00000 -0.00002 -0.00003 -0.00005 0.99742 A20 2.79736 0.00000 0.00091 0.00024 0.00116 2.79851 A21 1.17660 0.00000 -0.00003 -0.00006 -0.00010 1.17650 A22 1.84749 -0.00000 -0.00008 0.00007 -0.00002 1.84747 A23 3.79483 -0.00000 0.00089 0.00021 0.00110 3.79593 A24 4.98637 0.00000 0.00156 0.00029 0.00185 4.98823 D1 -2.99936 0.00000 -0.00110 -0.00009 -0.00119 -3.00055 D2 0.13853 0.00000 -0.00127 -0.00009 -0.00136 0.13717 D3 -0.86434 -0.00000 -0.00134 -0.00013 -0.00147 -0.86581 D4 2.27354 -0.00000 -0.00151 -0.00013 -0.00164 2.27191 D5 1.18345 -0.00000 -0.00136 -0.00014 -0.00149 1.18196 D6 -1.96184 -0.00000 -0.00153 -0.00013 -0.00166 -1.96351 D7 -2.96027 -0.00000 -0.00017 0.00027 0.00010 -2.96017 D8 -0.81289 0.00000 -0.00014 0.00029 0.00015 -0.81274 D9 1.22701 -0.00000 -0.00016 0.00029 0.00013 1.22714 D10 0.18508 -0.00000 -0.00000 0.00027 0.00027 0.18535 D11 2.33246 0.00000 0.00003 0.00029 0.00032 2.33278 D12 -1.91083 -0.00000 0.00001 0.00029 0.00030 -1.91053 D13 3.13482 -0.00000 0.00021 -0.00048 -0.00028 3.13454 D14 3.13578 -0.00000 0.00019 -0.00050 -0.00031 3.13547 D15 -0.01068 -0.00000 0.00003 -0.00048 -0.00045 -0.01113 D16 -0.00971 -0.00000 0.00001 -0.00050 -0.00048 -0.01020 D17 -0.34693 0.00000 -0.00010 0.00024 0.00014 -0.34679 D18 -2.49365 -0.00000 -0.00014 0.00020 0.00005 -2.49359 D19 1.74440 -0.00000 -0.00012 0.00020 0.00008 1.74448 D20 0.26767 -0.00000 0.00009 -0.00035 -0.00026 0.26742 D21 1.56449 -0.00000 -0.00147 -0.00064 -0.00211 1.56238 D22 0.28119 0.00000 0.00013 -0.00039 -0.00026 0.28092 D23 -0.07924 0.00000 -0.00004 0.00037 0.00034 -0.07891 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-4.832307D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021539 -0.080227 -0.064414 2 6 0 0.060521 -0.077473 1.444138 3 6 0 1.411309 0.093040 2.093453 4 1 0 1.359012 -0.099739 3.162820 5 1 0 2.147493 -0.562212 1.621551 6 1 0 1.751554 1.120699 1.930438 7 8 0 -0.959670 -0.203837 2.094907 8 1 0 -1.007813 -0.065833 -0.416150 9 1 0 0.570992 0.775577 -0.464524 10 1 0 0.521037 -0.979974 -0.436284 11 8 0 -0.412961 -0.159124 4.875102 12 1 0 -1.112388 -0.494984 5.443384 13 1 0 -0.767635 -0.193145 3.967906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509058 0.000000 3 C 2.572523 1.508414 0.000000 4 H 3.493458 2.154168 1.087862 0.000000 5 H 2.755806 2.149860 1.092709 1.791952 0.000000 6 H 2.900794 2.128777 1.094725 1.778292 1.756237 7 O 2.375020 1.216659 2.389494 2.554909 3.163378 8 H 1.087884 2.145261 3.489341 4.290924 3.788743 9 H 1.092880 2.152038 2.777632 3.813762 2.937132 10 H 1.094226 2.136017 2.888514 3.798758 2.656044 11 O 4.959218 3.464444 3.336034 2.464818 4.159807 12 H 5.638586 4.188556 4.235193 3.386002 5.023719 13 H 4.110371 2.658689 2.888473 2.275855 3.760261 6 7 8 9 10 6 H 0.000000 7 O 3.021949 0.000000 8 H 3.811619 2.515308 0.000000 9 H 2.692337 3.138928 1.789675 0.000000 10 H 3.395345 3.033449 1.781415 1.756489 0.000000 11 O 3.872224 2.833792 5.325402 5.509396 5.454995 12 H 4.811796 3.364578 5.876159 6.273075 6.121584 13 H 3.496251 1.882847 4.392475 4.730410 4.655820 11 12 13 11 O 0.000000 12 H 0.961740 0.000000 13 H 0.974658 1.544991 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210560 -0.367120 0.010174 2 6 0 0.727404 -0.088993 -0.002016 3 6 0 0.302506 1.358327 0.004405 4 1 0 -0.767355 1.451703 0.177963 5 1 0 0.863069 1.917729 0.757299 6 1 0 0.548319 1.800287 -0.966507 7 8 0 -0.078240 -1.000507 -0.020384 8 1 0 2.397566 -1.428360 -0.139125 9 1 0 2.717796 0.219337 -0.760000 10 1 0 2.627860 -0.055532 0.972517 11 8 0 -2.736276 -0.018052 -0.018247 12 1 0 -3.416883 -0.656293 0.214920 13 1 0 -1.897060 -0.513681 -0.023403 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2185544 2.2337792 1.8394971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9473227520 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9345447287 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.45D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000066 -0.000004 0.000006 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782873 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000263 -0.000000288 -0.000000688 2 6 0.000002067 -0.000001348 0.000000625 3 6 -0.000000660 0.000000285 0.000001134 4 1 -0.000001177 -0.000000079 -0.000000143 5 1 0.000000615 0.000000432 -0.000000231 6 1 0.000000230 0.000000131 -0.000000225 7 8 -0.000001381 0.000000399 -0.000000141 8 1 0.000000258 0.000000119 -0.000000206 9 1 0.000000136 0.000000317 -0.000000102 10 1 0.000000275 0.000000366 0.000000171 11 8 -0.000002191 -0.000001098 0.000003019 12 1 0.000002615 0.000001333 -0.000004226 13 1 -0.000001050 -0.000000569 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005123 RMS 0.000000743 Search for a local minimum. Step number 42 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.05D-08 DEPred=-4.83D-09 R= 2.16D+00 Trust test= 2.16D+00 RLast= 4.99D-03 DXMaxT set to 1.72D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00013 0.00030 0.00058 0.00094 0.00131 Eigenvalues --- 0.00486 0.00682 0.01745 0.02365 0.04324 Eigenvalues --- 0.04973 0.05696 0.07223 0.08026 0.08659 Eigenvalues --- 0.11298 0.11814 0.15567 0.16061 0.16140 Eigenvalues --- 0.18564 0.25165 0.27480 0.28821 0.32488 Eigenvalues --- 0.34330 0.34605 0.34773 0.34822 0.34892 Eigenvalues --- 0.35288 0.48136 0.70500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.37360725D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91977 0.16499 -0.08476 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006772 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85171 0.00000 -0.00000 0.00000 0.00000 2.85171 R2 2.05580 0.00000 -0.00000 0.00000 -0.00000 2.05580 R3 2.06524 0.00000 0.00000 0.00000 0.00000 2.06525 R4 2.06779 -0.00000 0.00000 -0.00000 -0.00000 2.06779 R5 2.85049 -0.00000 0.00000 -0.00000 -0.00000 2.85049 R6 2.29915 0.00000 0.00000 0.00000 0.00000 2.29915 R7 2.05576 -0.00000 0.00000 -0.00000 0.00000 2.05576 R8 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R9 2.06873 0.00000 -0.00000 0.00000 0.00000 2.06873 R10 4.65783 -0.00000 -0.00007 -0.00012 -0.00018 4.65765 R11 5.35509 -0.00000 0.00001 0.00003 0.00004 5.35512 R12 3.55807 0.00000 0.00002 0.00003 0.00005 3.55811 R13 1.81743 -0.00001 -0.00000 -0.00001 -0.00001 1.81741 R14 1.84184 -0.00000 -0.00000 -0.00000 -0.00000 1.84183 A1 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A2 1.93004 0.00000 -0.00000 -0.00001 -0.00001 1.93003 A3 1.90651 -0.00000 -0.00000 0.00001 0.00001 1.90652 A4 1.92514 -0.00000 0.00000 -0.00001 -0.00001 1.92514 A5 1.91020 0.00000 0.00000 0.00001 0.00001 1.91021 A6 1.86500 0.00000 -0.00000 -0.00000 -0.00000 1.86500 A7 2.04166 0.00000 -0.00000 0.00001 0.00000 2.04166 A8 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A9 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A10 1.93913 -0.00000 0.00000 -0.00001 -0.00001 1.93912 A11 1.92798 0.00000 -0.00000 0.00001 0.00001 1.92798 A12 1.89689 0.00000 0.00000 -0.00001 -0.00000 1.89688 A13 1.92906 0.00000 -0.00000 0.00001 0.00001 1.92906 A14 1.90463 0.00000 -0.00000 0.00000 -0.00000 1.90463 A15 1.86421 -0.00000 0.00000 -0.00001 -0.00000 1.86420 A16 2.37706 0.00000 0.00002 0.00000 0.00002 2.37709 A17 1.94052 -0.00000 -0.00002 -0.00003 -0.00005 1.94047 A18 2.03306 0.00000 -0.00000 -0.00003 -0.00004 2.03302 A19 0.99742 0.00000 0.00001 0.00000 0.00001 0.99742 A20 2.79851 -0.00000 -0.00023 -0.00005 -0.00028 2.79824 A21 1.17650 0.00000 0.00004 -0.00000 0.00003 1.17653 A22 1.84747 -0.00000 0.00001 -0.00003 -0.00002 1.84745 A23 3.79593 -0.00000 -0.00022 -0.00005 -0.00027 3.79566 A24 4.98823 0.00000 -0.00042 0.00002 -0.00039 4.98783 D1 -3.00055 0.00000 -0.00001 -0.00004 -0.00005 -3.00061 D2 0.13717 -0.00000 -0.00001 -0.00006 -0.00007 0.13709 D3 -0.86581 0.00000 -0.00001 -0.00006 -0.00006 -0.86588 D4 2.27191 -0.00000 -0.00001 -0.00008 -0.00009 2.27182 D5 1.18196 0.00000 -0.00001 -0.00006 -0.00007 1.18189 D6 -1.96351 -0.00000 -0.00001 -0.00008 -0.00009 -1.96359 D7 -2.96017 -0.00000 0.00000 0.00002 0.00003 -2.96015 D8 -0.81274 0.00000 -0.00000 0.00004 0.00004 -0.81271 D9 1.22714 -0.00000 0.00000 0.00003 0.00003 1.22717 D10 0.18535 0.00000 0.00000 0.00005 0.00005 0.18540 D11 2.33278 0.00000 -0.00000 0.00006 0.00006 2.33284 D12 -1.91053 -0.00000 0.00000 0.00005 0.00006 -1.91047 D13 3.13454 0.00000 -0.00005 0.00007 0.00002 3.13456 D14 3.13547 0.00000 -0.00005 0.00007 0.00003 3.13550 D15 -0.01113 -0.00000 -0.00005 0.00005 0.00000 -0.01113 D16 -0.01020 -0.00000 -0.00005 0.00005 0.00000 -0.01020 D17 -0.34679 -0.00000 0.00007 -0.00018 -0.00011 -0.34690 D18 -2.49359 -0.00000 0.00008 -0.00020 -0.00012 -2.49371 D19 1.74448 -0.00000 0.00007 -0.00020 -0.00012 1.74436 D20 0.26742 0.00000 -0.00007 0.00016 0.00009 0.26751 D21 1.56238 -0.00000 0.00035 0.00014 0.00048 1.56286 D22 0.28092 0.00000 -0.00009 0.00018 0.00009 0.28102 D23 -0.07891 0.00000 0.00005 -0.00008 -0.00003 -0.07893 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.838193D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2167 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0947 -DE/DX = 0.0 ! ! R10 R(4,11) 2.4648 -DE/DX = 0.0 ! ! R11 R(7,11) 2.8338 -DE/DX = 0.0 ! ! R12 R(7,13) 1.8828 -DE/DX = 0.0 ! ! R13 R(11,12) 0.9617 -DE/DX = 0.0 ! ! R14 R(11,13) 0.9747 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3425 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.5832 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2349 -DE/DX = 0.0 ! ! A4 A(8,1,9) 110.3025 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.4463 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.8565 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9785 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8541 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.167 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.104 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.4649 -DE/DX = 0.0 ! ! A12 A(2,3,6) 108.6836 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.5268 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.1275 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8111 -DE/DX = 0.0 ! ! A16 A(3,4,11) 136.1957 -DE/DX = 0.0 ! ! A17 A(2,7,11) 111.1835 -DE/DX = 0.0 ! ! A18 A(2,7,13) 116.4856 -DE/DX = 0.0 ! ! A19 A(4,11,7) 57.1477 -DE/DX = 0.0 ! ! A20 A(4,11,12) 160.3431 -DE/DX = 0.0 ! ! A21 A(4,11,13) 67.4085 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.8522 -DE/DX = 0.0 ! ! A23 L(7,11,12,4,-1) 217.4908 -DE/DX = 0.0 ! ! A24 L(7,11,12,4,-2) 285.8043 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -171.919 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 7.8591 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -49.6075 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 130.1707 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 67.7213 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -112.5006 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -169.6053 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -46.5667 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 70.31 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 10.6197 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 133.6583 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -109.465 -DE/DX = 0.0 ! ! D13 D(1,2,7,11) 179.596 -DE/DX = 0.0 ! ! D14 D(1,2,7,13) 179.6492 -DE/DX = 0.0 ! ! D15 D(3,2,7,11) -0.6376 -DE/DX = 0.0 ! ! D16 D(3,2,7,13) -0.5843 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -19.8694 -DE/DX = 0.0 ! ! D18 D(5,3,4,11) -142.8724 -DE/DX = 0.0 ! ! D19 D(6,3,4,11) 99.9515 -DE/DX = 0.0 ! ! D20 D(3,4,11,7) 15.3219 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 89.5176 -DE/DX = 0.0 ! ! D22 D(3,4,11,13) 16.0958 -DE/DX = 0.0 ! ! D23 D(2,7,11,4) -4.521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021539 -0.080227 -0.064414 2 6 0 0.060521 -0.077473 1.444138 3 6 0 1.411309 0.093040 2.093453 4 1 0 1.359012 -0.099739 3.162820 5 1 0 2.147493 -0.562212 1.621551 6 1 0 1.751554 1.120699 1.930438 7 8 0 -0.959670 -0.203837 2.094907 8 1 0 -1.007813 -0.065833 -0.416150 9 1 0 0.570992 0.775577 -0.464524 10 1 0 0.521037 -0.979974 -0.436284 11 8 0 -0.412961 -0.159124 4.875102 12 1 0 -1.112388 -0.494984 5.443384 13 1 0 -0.767635 -0.193145 3.967906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509058 0.000000 3 C 2.572523 1.508414 0.000000 4 H 3.493458 2.154168 1.087862 0.000000 5 H 2.755806 2.149860 1.092709 1.791952 0.000000 6 H 2.900794 2.128777 1.094725 1.778292 1.756237 7 O 2.375020 1.216659 2.389494 2.554909 3.163378 8 H 1.087884 2.145261 3.489341 4.290924 3.788743 9 H 1.092880 2.152038 2.777632 3.813762 2.937132 10 H 1.094226 2.136017 2.888514 3.798758 2.656044 11 O 4.959218 3.464444 3.336034 2.464818 4.159807 12 H 5.638586 4.188556 4.235193 3.386002 5.023719 13 H 4.110371 2.658689 2.888473 2.275855 3.760261 6 7 8 9 10 6 H 0.000000 7 O 3.021949 0.000000 8 H 3.811619 2.515308 0.000000 9 H 2.692337 3.138928 1.789675 0.000000 10 H 3.395345 3.033449 1.781415 1.756489 0.000000 11 O 3.872224 2.833792 5.325402 5.509396 5.454995 12 H 4.811796 3.364578 5.876159 6.273075 6.121584 13 H 3.496251 1.882847 4.392475 4.730410 4.655820 11 12 13 11 O 0.000000 12 H 0.961740 0.000000 13 H 0.974658 1.544991 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210560 -0.367120 0.010174 2 6 0 0.727404 -0.088993 -0.002016 3 6 0 0.302506 1.358327 0.004405 4 1 0 -0.767355 1.451703 0.177963 5 1 0 0.863069 1.917729 0.757299 6 1 0 0.548319 1.800287 -0.966507 7 8 0 -0.078240 -1.000507 -0.020384 8 1 0 2.397566 -1.428360 -0.139125 9 1 0 2.717796 0.219337 -0.760000 10 1 0 2.627860 -0.055532 0.972517 11 8 0 -2.736276 -0.018052 -0.018247 12 1 0 -3.416883 -0.656293 0.214920 13 1 0 -1.897060 -0.513681 -0.023403 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2185544 2.2337792 1.8394971 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13410 -19.09896 -10.28162 -10.18729 -10.18098 Alpha occ. eigenvalues -- -1.06711 -0.98655 -0.78727 -0.72568 -0.55486 Alpha occ. eigenvalues -- -0.51388 -0.47714 -0.47560 -0.47439 -0.41711 Alpha occ. eigenvalues -- -0.41405 -0.39545 -0.37278 -0.36564 -0.29316 Alpha occ. eigenvalues -- -0.27607 Alpha virt. eigenvalues -- -0.04058 -0.00616 0.02621 0.03490 0.03996 Alpha virt. eigenvalues -- 0.05318 0.05498 0.07342 0.07470 0.09559 Alpha virt. eigenvalues -- 0.09645 0.11022 0.11478 0.14218 0.14756 Alpha virt. eigenvalues -- 0.15899 0.17630 0.19270 0.19940 0.20365 Alpha virt. eigenvalues -- 0.20487 0.21537 0.23610 0.25096 0.25534 Alpha virt. eigenvalues -- 0.27081 0.27583 0.30619 0.33548 0.34301 Alpha virt. eigenvalues -- 0.38189 0.39531 0.41076 0.42096 0.43030 Alpha virt. eigenvalues -- 0.45888 0.48093 0.49935 0.51885 0.53276 Alpha virt. eigenvalues -- 0.56072 0.57006 0.58688 0.61156 0.61797 Alpha virt. eigenvalues -- 0.62687 0.65228 0.65507 0.66711 0.68187 Alpha virt. eigenvalues -- 0.72013 0.76547 0.81167 0.86690 0.93826 Alpha virt. eigenvalues -- 0.95850 0.98681 1.00870 1.01867 1.02799 Alpha virt. eigenvalues -- 1.03488 1.05482 1.08550 1.09064 1.10865 Alpha virt. eigenvalues -- 1.16065 1.18353 1.20038 1.20704 1.21059 Alpha virt. eigenvalues -- 1.24440 1.26866 1.29827 1.32067 1.40950 Alpha virt. eigenvalues -- 1.42516 1.43784 1.46930 1.48153 1.60315 Alpha virt. eigenvalues -- 1.63896 1.67311 1.70482 1.73080 1.77026 Alpha virt. eigenvalues -- 1.82227 1.83683 1.86317 1.87202 1.93884 Alpha virt. eigenvalues -- 1.94161 2.06744 2.08005 2.13858 2.17079 Alpha virt. eigenvalues -- 2.18137 2.19568 2.24362 2.27008 2.30705 Alpha virt. eigenvalues -- 2.32536 2.34660 2.37559 2.40980 2.41811 Alpha virt. eigenvalues -- 2.48817 2.51909 2.54764 2.60002 2.61824 Alpha virt. eigenvalues -- 2.64317 2.65937 2.68159 2.79782 2.81985 Alpha virt. eigenvalues -- 2.87356 2.90559 3.00023 3.05244 3.09604 Alpha virt. eigenvalues -- 3.17942 3.19958 3.24921 3.30798 3.31151 Alpha virt. eigenvalues -- 3.37914 3.39700 3.45654 3.49196 3.51232 Alpha virt. eigenvalues -- 3.53986 3.60485 3.62468 3.76002 3.82085 Alpha virt. eigenvalues -- 4.16759 4.21174 4.22456 4.25236 4.28231 Alpha virt. eigenvalues -- 4.51621 4.96754 5.05714 5.31420 5.42186 Alpha virt. eigenvalues -- 5.87882 5.96696 6.78602 6.80846 6.83897 Alpha virt. eigenvalues -- 6.86904 6.92562 6.99704 7.03561 7.15193 Alpha virt. eigenvalues -- 7.22889 7.24428 23.89983 23.95312 24.05748 Alpha virt. eigenvalues -- 49.90789 49.98271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.480127 0.050717 -0.176677 -0.002081 0.015176 -0.014719 2 C 0.050717 5.019482 0.220895 -0.058695 -0.038989 -0.015758 3 C -0.176677 0.220895 5.224548 0.444629 0.387314 0.394586 4 H -0.002081 -0.058695 0.444629 0.467265 -0.023023 -0.017362 5 H 0.015176 -0.038989 0.387314 -0.023023 0.564754 -0.032494 6 H -0.014719 -0.015758 0.394586 -0.017362 -0.032494 0.542931 7 O -0.076623 0.416645 -0.087023 0.005853 0.002956 0.000421 8 H 0.435004 -0.054670 0.000509 -0.000219 0.000214 -0.000183 9 H 0.385149 -0.028719 0.007863 0.000307 -0.001354 0.000630 10 H 0.386609 -0.015238 -0.007862 -0.000118 0.000551 0.000291 11 O 0.001900 -0.022629 0.029162 0.002273 0.000261 -0.000222 12 H -0.000004 0.009543 -0.007457 -0.000406 0.000009 -0.000001 13 H -0.000441 0.030067 -0.026880 -0.003236 0.000123 0.000117 7 8 9 10 11 12 1 C -0.076623 0.435004 0.385149 0.386609 0.001900 -0.000004 2 C 0.416645 -0.054670 -0.028719 -0.015238 -0.022629 0.009543 3 C -0.087023 0.000509 0.007863 -0.007862 0.029162 -0.007457 4 H 0.005853 -0.000219 0.000307 -0.000118 0.002273 -0.000406 5 H 0.002956 0.000214 -0.001354 0.000551 0.000261 0.000009 6 H 0.000421 -0.000183 0.000630 0.000291 -0.000222 -0.000001 7 O 8.191659 0.004211 0.002567 0.000735 -0.037436 0.000247 8 H 0.004211 0.515141 -0.024282 -0.021824 0.000017 0.000000 9 H 0.002567 -0.024282 0.556113 -0.030803 0.000037 -0.000002 10 H 0.000735 -0.021824 -0.030803 0.544816 0.000055 -0.000002 11 O -0.037436 0.000017 0.000037 0.000055 8.108192 0.250390 12 H 0.000247 0.000000 -0.000002 -0.000002 0.250390 0.483752 13 H 0.032581 0.000068 -0.000026 -0.000035 0.275062 -0.004381 13 1 C -0.000441 2 C 0.030067 3 C -0.026880 4 H -0.003236 5 H 0.000123 6 H 0.000117 7 O 0.032581 8 H 0.000068 9 H -0.000026 10 H -0.000035 11 O 0.275062 12 H -0.004381 13 H 0.373474 Mulliken charges: 1 1 C -0.484138 2 C 0.487349 3 C -0.403607 4 H 0.184813 5 H 0.124503 6 H 0.141762 7 O -0.456793 8 H 0.146012 9 H 0.132520 10 H 0.142823 11 O -0.607062 12 H 0.268313 13 H 0.323507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062783 2 C 0.487349 3 C 0.047470 7 O -0.456793 11 O -0.015242 Electronic spatial extent (au): = 658.7857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0093 Y= 0.5403 Z= 0.4255 Tot= 3.0869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9978 YY= -32.3647 ZZ= -32.0462 XY= 4.8595 XZ= -1.5343 YZ= -0.4659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4718 YY= -0.8951 ZZ= -0.5767 XY= 4.8595 XZ= -1.5343 YZ= -0.4659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.7596 YYY= -1.3456 ZZZ= 0.1167 XYY= -4.4085 XXY= -18.8669 XXZ= 6.2009 XZZ= 0.8191 YZZ= -0.1485 YYZ= -0.0615 XYZ= 1.1863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -546.5882 YYYY= -182.9729 ZZZZ= -45.6599 XXXY= 56.7648 XXXZ= -21.1886 YYYX= 4.1690 YYYZ= 0.0570 ZZZX= -0.1604 ZZZY= -1.1254 XXYY= -121.0220 XXZZ= -112.5244 YYZZ= -36.3471 XXYZ= -3.7506 YYXZ= -1.3934 ZZXY= 3.6289 N-N= 1.769345447287D+02 E-N=-9.857709934196D+02 KE= 2.686533884691D+02 B after Tr= 0.065829 0.118150 -0.145054 Rot= 0.998344 0.001601 0.023134 0.052637 Ang= 6.59 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 O,7,B10,2,A9,1,D8,0 H,11,B11,7,A10,2,D9,0 H,11,B12,12,A11,7,D10,0 Variables: B1=1.50905804 B2=1.50841417 B3=1.08786221 B4=1.0927086 B5=1.09472486 B6=1.21665886 B7=1.08788354 B8=1.09288033 B9=1.09422574 B10=2.8337915 B11=0.96174025 B12=0.97465763 A1=116.9785246 A2=111.10397888 A3=110.46491412 A4=108.68355897 A5=120.8540623 A6=110.34247945 A7=110.58318971 A8=109.23490795 A9=111.18350795 A10=115.71519486 A11=105.85217157 D1=-169.60530794 D2=-46.56666556 D3=70.30995738 D4=179.77813969 D5=-171.9190436 D6=-49.60746647 D7=67.72130789 D8=179.59599967 D9=-163.46684107 D10=3.11890389 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C3H8O2\ESSELMAN\03-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\C3H 8O2 water acetone dimer\\0,1\C,0.0215393055,-0.0802269404,-0.064414184 6\C,0.0605211751,-0.0774729185,1.4441377733\C,1.411309367,0.0930397835 ,2.0934527911\H,1.3590118982,-0.0997390673,3.1628196464\H,2.1474927897 ,-0.562211977,1.621551131\H,1.7515535644,1.1206986046,1.930438195\O,-0 .9596699298,-0.203836522,2.0949074248\H,-1.007812519,-0.0658331549,-0. 4161502265\H,0.570992025,0.7755773852,-0.4645242841\H,0.5210367796,-0. 9799742978,-0.4362837115\O,-0.412960675,-0.1591239369,4.8751023906\H,- 1.112387899,-0.4949837776,5.4433840349\H,-0.7676352827,-0.1931451712,3 .9679056271\\Version=ES64L-G16RevC.01\State=1-A\HF=-269.7047829\RMSD=4 .101e-09\RMSF=1.216e-06\Dipole=0.4153487,-0.10139,-1.1367451\Quadrupol e=0.3463773,-0.2420536,-0.1043237,0.6617113,-3.5231233,-1.5624957\PG=C 01 [X(C3H8O2)]\\@ The archive entry for this job was punched. A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 1 hours 9 minutes 41.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 34.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 20:20:51 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" -------------------------- C3H8O2 water acetone dimer -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0215393055,-0.0802269404,-0.0644141846 C,0,0.0605211751,-0.0774729185,1.4441377733 C,0,1.411309367,0.0930397835,2.0934527911 H,0,1.3590118982,-0.0997390673,3.1628196464 H,0,2.1474927897,-0.562211977,1.621551131 H,0,1.7515535644,1.1206986046,1.930438195 O,0,-0.9596699298,-0.203836522,2.0949074248 H,0,-1.007812519,-0.0658331549,-0.4161502265 H,0,0.570992025,0.7755773852,-0.4645242841 H,0,0.5210367796,-0.9799742978,-0.4362837115 O,0,-0.412960675,-0.1591239369,4.8751023906 H,0,-1.112387899,-0.4949837776,5.4433840349 H,0,-0.7676352827,-0.1931451712,3.9679056271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5084 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.2167 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.4648 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.8338 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.8828 calculate D2E/DX2 analytically ! ! R13 R(11,12) 0.9617 calculate D2E/DX2 analytically ! ! R14 R(11,13) 0.9747 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.3425 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.5832 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.2349 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 110.3025 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 109.4463 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 106.8565 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.9785 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.8541 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.167 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.104 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.4649 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 108.6836 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 110.5268 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.1275 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.8111 calculate D2E/DX2 analytically ! ! A16 A(3,4,11) 136.1957 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 111.1835 calculate D2E/DX2 analytically ! ! A18 A(2,7,13) 116.4856 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 57.1477 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 160.3431 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 67.4085 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.8522 calculate D2E/DX2 analytically ! ! A23 L(7,11,12,4,-1) 217.4908 calculate D2E/DX2 analytically ! ! A24 L(7,11,12,4,-2) 285.8043 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -171.919 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 7.8591 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -49.6075 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 130.1707 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 67.7213 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -112.5006 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -169.6053 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -46.5667 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 70.31 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 10.6197 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 133.6583 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -109.465 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,11) 179.596 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,13) 179.6492 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,11) -0.6376 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,13) -0.5843 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -19.8694 calculate D2E/DX2 analytically ! ! D18 D(5,3,4,11) -142.8724 calculate D2E/DX2 analytically ! ! D19 D(6,3,4,11) 99.9515 calculate D2E/DX2 analytically ! ! D20 D(3,4,11,7) 15.3219 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) 89.5176 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,13) 16.0958 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,4) -4.521 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021539 -0.080227 -0.064414 2 6 0 0.060521 -0.077473 1.444138 3 6 0 1.411309 0.093040 2.093453 4 1 0 1.359012 -0.099739 3.162820 5 1 0 2.147493 -0.562212 1.621551 6 1 0 1.751554 1.120699 1.930438 7 8 0 -0.959670 -0.203837 2.094907 8 1 0 -1.007813 -0.065833 -0.416150 9 1 0 0.570992 0.775577 -0.464524 10 1 0 0.521037 -0.979974 -0.436284 11 8 0 -0.412961 -0.159124 4.875102 12 1 0 -1.112388 -0.494984 5.443384 13 1 0 -0.767635 -0.193145 3.967906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509058 0.000000 3 C 2.572523 1.508414 0.000000 4 H 3.493458 2.154168 1.087862 0.000000 5 H 2.755806 2.149860 1.092709 1.791952 0.000000 6 H 2.900794 2.128777 1.094725 1.778292 1.756237 7 O 2.375020 1.216659 2.389494 2.554909 3.163378 8 H 1.087884 2.145261 3.489341 4.290924 3.788743 9 H 1.092880 2.152038 2.777632 3.813762 2.937132 10 H 1.094226 2.136017 2.888514 3.798758 2.656044 11 O 4.959218 3.464444 3.336034 2.464818 4.159807 12 H 5.638586 4.188556 4.235193 3.386002 5.023719 13 H 4.110371 2.658689 2.888473 2.275855 3.760261 6 7 8 9 10 6 H 0.000000 7 O 3.021949 0.000000 8 H 3.811619 2.515308 0.000000 9 H 2.692337 3.138928 1.789675 0.000000 10 H 3.395345 3.033449 1.781415 1.756489 0.000000 11 O 3.872224 2.833792 5.325402 5.509396 5.454995 12 H 4.811796 3.364578 5.876159 6.273075 6.121584 13 H 3.496251 1.882847 4.392475 4.730410 4.655820 11 12 13 11 O 0.000000 12 H 0.961740 0.000000 13 H 0.974658 1.544991 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210560 -0.367120 0.010174 2 6 0 0.727404 -0.088993 -0.002016 3 6 0 0.302506 1.358327 0.004405 4 1 0 -0.767355 1.451703 0.177963 5 1 0 0.863069 1.917729 0.757299 6 1 0 0.548319 1.800287 -0.966507 7 8 0 -0.078240 -1.000507 -0.020384 8 1 0 2.397566 -1.428360 -0.139125 9 1 0 2.717796 0.219337 -0.760000 10 1 0 2.627860 -0.055532 0.972517 11 8 0 -2.736276 -0.018052 -0.018247 12 1 0 -3.416883 -0.656293 0.214920 13 1 0 -1.897060 -0.513681 -0.023403 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2185544 2.2337792 1.8394971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 274 primitive gaussians, 193 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.9473227520 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. Nuclear repulsion after empirical dispersion term = 176.9345447287 Hartrees. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 5.45D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391127/Gau-509217.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -269.704782873 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 183 NBasis= 183 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 183 NOA= 21 NOB= 21 NVA= 162 NVB= 162 **** Warning!!: The largest alpha MO coefficient is 0.38434425D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=158045281. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 8.10D-15 2.38D-09 XBig12= 3.52D+01 2.60D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.10D-15 2.38D-09 XBig12= 5.56D+00 7.34D-01. 39 vectors produced by pass 2 Test12= 8.10D-15 2.38D-09 XBig12= 4.35D-02 3.57D-02. 39 vectors produced by pass 3 Test12= 8.10D-15 2.38D-09 XBig12= 1.13D-04 1.94D-03. 39 vectors produced by pass 4 Test12= 8.10D-15 2.38D-09 XBig12= 1.94D-07 7.16D-05. 23 vectors produced by pass 5 Test12= 8.10D-15 2.38D-09 XBig12= 2.07D-10 2.54D-06. 4 vectors produced by pass 6 Test12= 8.10D-15 2.38D-09 XBig12= 1.88D-13 8.78D-08. 1 vectors produced by pass 7 Test12= 8.10D-15 2.38D-09 XBig12= 1.70D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 223 with 42 vectors. Isotropic polarizability for W= 0.000000 49.55 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13410 -19.09896 -10.28162 -10.18729 -10.18098 Alpha occ. eigenvalues -- -1.06711 -0.98655 -0.78727 -0.72568 -0.55486 Alpha occ. eigenvalues -- -0.51388 -0.47714 -0.47560 -0.47439 -0.41711 Alpha occ. eigenvalues -- -0.41405 -0.39545 -0.37278 -0.36564 -0.29316 Alpha occ. eigenvalues -- -0.27607 Alpha virt. eigenvalues -- -0.04058 -0.00616 0.02621 0.03490 0.03996 Alpha virt. eigenvalues -- 0.05318 0.05498 0.07342 0.07470 0.09559 Alpha virt. eigenvalues -- 0.09645 0.11022 0.11478 0.14218 0.14756 Alpha virt. eigenvalues -- 0.15899 0.17630 0.19270 0.19940 0.20365 Alpha virt. eigenvalues -- 0.20487 0.21537 0.23610 0.25096 0.25534 Alpha virt. eigenvalues -- 0.27081 0.27583 0.30619 0.33548 0.34301 Alpha virt. eigenvalues -- 0.38189 0.39531 0.41076 0.42096 0.43030 Alpha virt. eigenvalues -- 0.45888 0.48093 0.49935 0.51885 0.53276 Alpha virt. eigenvalues -- 0.56072 0.57006 0.58688 0.61156 0.61797 Alpha virt. eigenvalues -- 0.62687 0.65228 0.65507 0.66711 0.68187 Alpha virt. eigenvalues -- 0.72013 0.76547 0.81167 0.86690 0.93826 Alpha virt. eigenvalues -- 0.95850 0.98681 1.00870 1.01867 1.02799 Alpha virt. eigenvalues -- 1.03488 1.05482 1.08550 1.09064 1.10865 Alpha virt. eigenvalues -- 1.16065 1.18353 1.20038 1.20704 1.21059 Alpha virt. eigenvalues -- 1.24440 1.26866 1.29827 1.32067 1.40950 Alpha virt. eigenvalues -- 1.42516 1.43784 1.46930 1.48153 1.60315 Alpha virt. eigenvalues -- 1.63896 1.67311 1.70482 1.73080 1.77026 Alpha virt. eigenvalues -- 1.82227 1.83683 1.86317 1.87202 1.93884 Alpha virt. eigenvalues -- 1.94161 2.06744 2.08005 2.13858 2.17079 Alpha virt. eigenvalues -- 2.18137 2.19568 2.24362 2.27008 2.30705 Alpha virt. eigenvalues -- 2.32536 2.34660 2.37559 2.40980 2.41811 Alpha virt. eigenvalues -- 2.48817 2.51909 2.54764 2.60002 2.61824 Alpha virt. eigenvalues -- 2.64317 2.65937 2.68159 2.79782 2.81985 Alpha virt. eigenvalues -- 2.87356 2.90559 3.00023 3.05244 3.09604 Alpha virt. eigenvalues -- 3.17942 3.19958 3.24921 3.30798 3.31151 Alpha virt. eigenvalues -- 3.37914 3.39700 3.45654 3.49196 3.51232 Alpha virt. eigenvalues -- 3.53986 3.60485 3.62468 3.76002 3.82085 Alpha virt. eigenvalues -- 4.16759 4.21174 4.22456 4.25236 4.28231 Alpha virt. eigenvalues -- 4.51621 4.96754 5.05714 5.31420 5.42186 Alpha virt. eigenvalues -- 5.87882 5.96696 6.78602 6.80846 6.83897 Alpha virt. eigenvalues -- 6.86904 6.92562 6.99704 7.03561 7.15193 Alpha virt. eigenvalues -- 7.22889 7.24428 23.89983 23.95312 24.05748 Alpha virt. eigenvalues -- 49.90789 49.98271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.480127 0.050717 -0.176677 -0.002081 0.015176 -0.014719 2 C 0.050717 5.019482 0.220895 -0.058695 -0.038989 -0.015758 3 C -0.176677 0.220895 5.224548 0.444629 0.387314 0.394586 4 H -0.002081 -0.058695 0.444629 0.467265 -0.023023 -0.017362 5 H 0.015176 -0.038989 0.387314 -0.023023 0.564754 -0.032494 6 H -0.014719 -0.015758 0.394586 -0.017362 -0.032494 0.542931 7 O -0.076623 0.416645 -0.087023 0.005853 0.002956 0.000421 8 H 0.435004 -0.054670 0.000509 -0.000219 0.000214 -0.000183 9 H 0.385149 -0.028719 0.007863 0.000307 -0.001354 0.000630 10 H 0.386609 -0.015238 -0.007862 -0.000118 0.000551 0.000291 11 O 0.001900 -0.022629 0.029162 0.002273 0.000261 -0.000222 12 H -0.000004 0.009543 -0.007457 -0.000406 0.000009 -0.000001 13 H -0.000441 0.030067 -0.026880 -0.003236 0.000123 0.000117 7 8 9 10 11 12 1 C -0.076623 0.435004 0.385149 0.386609 0.001900 -0.000004 2 C 0.416645 -0.054670 -0.028719 -0.015238 -0.022629 0.009543 3 C -0.087023 0.000509 0.007863 -0.007862 0.029162 -0.007457 4 H 0.005853 -0.000219 0.000307 -0.000118 0.002273 -0.000406 5 H 0.002956 0.000214 -0.001354 0.000551 0.000261 0.000009 6 H 0.000421 -0.000183 0.000630 0.000291 -0.000222 -0.000001 7 O 8.191659 0.004211 0.002567 0.000735 -0.037436 0.000247 8 H 0.004211 0.515141 -0.024282 -0.021824 0.000017 0.000000 9 H 0.002567 -0.024282 0.556113 -0.030803 0.000037 -0.000002 10 H 0.000735 -0.021824 -0.030803 0.544816 0.000055 -0.000002 11 O -0.037436 0.000017 0.000037 0.000055 8.108192 0.250390 12 H 0.000247 0.000000 -0.000002 -0.000002 0.250390 0.483752 13 H 0.032581 0.000068 -0.000026 -0.000035 0.275062 -0.004381 13 1 C -0.000441 2 C 0.030067 3 C -0.026880 4 H -0.003236 5 H 0.000123 6 H 0.000117 7 O 0.032581 8 H 0.000068 9 H -0.000026 10 H -0.000035 11 O 0.275062 12 H -0.004381 13 H 0.373474 Mulliken charges: 1 1 C -0.484138 2 C 0.487348 3 C -0.403607 4 H 0.184813 5 H 0.124503 6 H 0.141762 7 O -0.456793 8 H 0.146012 9 H 0.132520 10 H 0.142823 11 O -0.607062 12 H 0.268313 13 H 0.323507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062783 2 C 0.487348 3 C 0.047470 7 O -0.456793 11 O -0.015242 APT charges: 1 1 C -0.121710 2 C 0.849750 3 C -0.130391 4 H 0.056614 5 H 0.019087 6 H 0.029428 7 O -0.779834 8 H 0.018044 9 H 0.019627 10 H 0.024355 11 O -0.674829 12 H 0.257869 13 H 0.431991 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059685 2 C 0.849750 3 C -0.025262 7 O -0.779834 11 O 0.015031 Electronic spatial extent (au): = 658.7857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0093 Y= 0.5403 Z= 0.4255 Tot= 3.0869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9978 YY= -32.3647 ZZ= -32.0462 XY= 4.8595 XZ= -1.5343 YZ= -0.4659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4718 YY= -0.8951 ZZ= -0.5767 XY= 4.8595 XZ= -1.5343 YZ= -0.4659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.7596 YYY= -1.3456 ZZZ= 0.1167 XYY= -4.4085 XXY= -18.8669 XXZ= 6.2009 XZZ= 0.8191 YZZ= -0.1485 YYZ= -0.0615 XYZ= 1.1863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -546.5882 YYYY= -182.9729 ZZZZ= -45.6599 XXXY= 56.7648 XXXZ= -21.1886 YYYX= 4.1690 YYYZ= 0.0570 ZZZX= -0.1604 ZZZY= -1.1254 XXYY= -121.0220 XXZZ= -112.5244 YYZZ= -36.3471 XXYZ= -3.7506 YYXZ= -1.3934 ZZXY= 3.6289 N-N= 1.769345447287D+02 E-N=-9.857709908928D+02 KE= 2.686533873312D+02 Exact polarizability: 58.746 2.457 50.800 0.185 -0.111 39.094 Approx polarizability: 71.871 8.244 70.047 0.175 -0.347 55.035 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 --- -4.8630 0.0008 0.0011 0.0011 1.9147 5.7781 Low frequencies --- 42.1088 76.6618 92.9652 Diagonal vibrational polarizability: 107.0343241 26.9523934 416.5516943 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 -- 42.1081 76.6579 92.9650 Red. masses -- 4.0338 1.3155 1.1785 Frc consts -- 0.0042 0.0046 0.0060 IR Inten -- 0.2361 6.0840 133.6876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.27 0.01 -0.04 -0.01 0.01 -0.02 0.00 2 6 -0.00 -0.00 0.08 0.02 0.02 -0.01 0.01 0.01 0.00 3 6 -0.01 -0.01 0.15 0.08 0.04 -0.00 0.03 0.02 0.02 4 1 0.01 -0.02 0.25 0.01 0.06 -0.40 0.03 0.02 0.02 5 1 0.06 -0.03 0.12 -0.21 -0.11 0.32 0.04 0.00 0.03 6 1 -0.10 0.03 0.15 0.51 0.19 0.18 0.04 0.02 0.02 7 8 0.00 -0.01 0.29 -0.02 0.06 -0.01 -0.00 0.02 -0.01 8 1 -0.03 -0.01 -0.19 -0.05 -0.09 0.27 -0.01 -0.02 -0.00 9 1 -0.21 -0.09 -0.49 -0.03 -0.28 -0.22 0.02 -0.02 0.00 10 1 0.27 0.14 -0.43 0.10 0.22 -0.13 0.01 -0.03 0.00 11 8 0.01 0.01 -0.21 -0.07 -0.06 0.03 -0.05 -0.04 -0.07 12 1 -0.04 0.06 -0.21 -0.04 -0.16 -0.14 0.13 0.15 0.97 13 1 0.00 -0.00 0.05 -0.03 0.01 0.02 -0.02 0.01 -0.04 4 5 6 A A A Frequencies -- 95.6473 124.9187 173.7952 Red. masses -- 1.9409 1.1314 5.1931 Frc consts -- 0.0105 0.0104 0.0924 IR Inten -- 15.9196 1.6612 9.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.01 -0.01 0.03 -0.17 -0.11 -0.00 2 6 -0.04 -0.04 -0.00 0.01 0.00 0.02 -0.13 0.07 0.00 3 6 -0.13 -0.07 0.01 0.02 0.01 0.04 0.00 0.11 0.01 4 1 -0.18 -0.14 -0.24 0.07 0.01 0.37 0.01 0.20 0.03 5 1 -0.36 -0.12 0.23 0.27 0.11 -0.23 0.08 0.06 -0.01 6 1 0.11 0.06 0.13 -0.34 -0.11 -0.11 0.02 0.07 -0.01 7 8 0.03 -0.10 -0.04 -0.00 0.02 -0.07 -0.19 0.12 0.00 8 1 0.06 0.04 0.34 -0.02 -0.07 0.42 -0.32 -0.14 0.02 9 1 -0.13 -0.15 -0.23 -0.08 -0.33 -0.27 -0.10 -0.19 -0.02 10 1 0.05 0.44 -0.13 0.12 0.39 -0.15 -0.12 -0.14 -0.01 11 8 0.13 0.11 0.00 -0.02 -0.01 0.00 0.39 -0.15 -0.01 12 1 0.04 0.30 0.27 0.01 -0.07 -0.05 0.45 -0.18 0.07 13 1 0.04 -0.04 -0.01 -0.00 0.02 -0.06 0.44 -0.07 0.01 7 8 9 A A A Frequencies -- 391.1188 399.9184 493.2721 Red. masses -- 1.6296 1.2986 1.9792 Frc consts -- 0.1469 0.1224 0.2837 IR Inten -- 78.5758 85.7712 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.00 0.03 -0.07 -0.00 0.01 0.00 -0.02 2 6 -0.06 -0.08 0.01 0.04 0.03 0.01 0.00 -0.00 0.27 3 6 0.12 -0.04 -0.00 -0.11 -0.01 -0.01 -0.00 -0.01 -0.02 4 1 0.14 0.20 0.00 -0.12 -0.15 -0.03 -0.04 0.04 -0.30 5 1 0.23 -0.14 -0.01 -0.23 0.07 0.02 -0.14 0.30 -0.15 6 1 0.22 -0.09 0.00 -0.14 0.03 0.01 0.18 -0.41 -0.16 7 8 -0.07 -0.07 0.01 0.04 0.02 0.01 -0.01 0.02 -0.10 8 1 0.22 0.17 -0.01 -0.11 -0.09 -0.02 -0.03 0.03 -0.30 9 1 -0.18 0.26 0.00 0.08 -0.13 -0.01 -0.32 0.12 -0.16 10 1 -0.10 0.23 -0.01 0.08 -0.14 -0.01 0.42 -0.13 -0.16 11 8 -0.02 0.02 0.00 -0.03 0.04 0.00 0.00 -0.00 0.01 12 1 0.37 -0.38 0.04 0.45 -0.47 0.04 -0.03 0.03 0.00 13 1 0.21 0.40 -0.16 0.25 0.50 -0.22 -0.03 -0.06 -0.11 10 11 12 A A A Frequencies -- 553.5516 602.3954 793.4922 Red. masses -- 3.7099 1.0588 3.6169 Frc consts -- 0.6698 0.2264 1.3418 IR Inten -- 16.0101 105.9046 1.0433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.03 -0.00 -0.01 -0.00 0.00 0.28 -0.08 0.02 2 6 -0.10 0.08 0.03 -0.00 0.00 0.01 -0.09 -0.11 0.00 3 6 0.03 0.21 -0.00 -0.01 0.00 0.01 -0.10 0.29 -0.02 4 1 0.05 0.53 0.01 -0.01 0.05 -0.03 -0.08 0.46 0.05 5 1 0.21 0.08 -0.04 -0.01 0.04 -0.02 -0.01 0.15 0.02 6 1 0.17 0.09 -0.02 0.00 -0.05 -0.02 -0.08 0.35 0.02 7 8 0.24 -0.22 -0.01 0.02 -0.02 -0.04 -0.12 -0.13 -0.00 8 1 -0.54 -0.09 -0.02 -0.03 -0.01 0.00 0.52 -0.03 -0.05 9 1 -0.07 -0.19 -0.04 -0.00 -0.01 -0.00 0.12 0.02 -0.02 10 1 -0.06 -0.18 -0.02 -0.00 -0.01 0.00 0.33 -0.03 -0.02 11 8 -0.02 0.01 0.01 -0.01 -0.00 -0.04 0.00 -0.00 -0.00 12 1 0.03 -0.04 0.01 0.04 -0.04 -0.01 0.01 -0.00 0.00 13 1 -0.03 -0.00 -0.21 0.15 0.25 0.95 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 892.6271 907.4528 1093.0921 Red. masses -- 1.2308 1.5274 1.5432 Frc consts -- 0.5778 0.7411 1.0864 IR Inten -- 0.4367 6.9892 0.1670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.10 -0.11 -0.08 -0.03 -0.02 -0.13 -0.00 2 6 0.02 -0.00 -0.00 0.09 -0.07 0.01 0.01 0.03 -0.00 3 6 0.02 -0.01 -0.10 0.06 0.11 0.01 -0.12 -0.04 0.00 4 1 0.05 -0.15 0.22 0.01 -0.34 -0.06 -0.07 0.48 0.03 5 1 0.05 -0.34 0.14 -0.31 0.42 0.04 0.27 -0.30 -0.09 6 1 -0.17 0.48 0.10 -0.21 0.14 -0.04 0.26 -0.15 0.04 7 8 0.01 0.01 -0.00 0.02 -0.01 -0.00 0.07 0.07 0.00 8 1 -0.04 0.04 -0.23 0.39 0.01 0.03 0.51 -0.02 -0.02 9 1 -0.47 0.10 -0.12 -0.31 0.24 0.08 -0.28 0.21 0.07 10 1 0.43 -0.06 -0.10 -0.35 0.23 -0.01 -0.16 0.22 -0.05 11 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 1 0.01 0.01 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.01 16 17 18 A A A Frequencies -- 1123.5038 1252.1033 1391.5038 Red. masses -- 1.9787 2.8166 1.3024 Frc consts -- 1.4715 2.6017 1.4859 IR Inten -- 4.1690 66.2324 38.7328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.13 -0.04 0.10 0.00 -0.15 0.03 -0.01 2 6 -0.00 -0.00 0.23 0.27 -0.24 -0.00 0.04 -0.03 -0.00 3 6 -0.01 -0.01 -0.13 -0.12 0.04 0.00 -0.01 -0.01 0.00 4 1 0.06 -0.03 0.29 -0.07 0.56 0.03 -0.01 0.08 0.00 5 1 0.04 -0.39 0.15 0.11 0.06 -0.15 0.01 0.07 -0.07 6 1 -0.08 0.43 0.07 0.16 0.15 0.11 0.03 0.08 0.05 7 8 -0.00 0.00 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.00 8 1 0.03 -0.05 0.29 -0.57 0.00 0.01 0.44 0.11 0.10 9 1 0.39 0.00 0.14 -0.12 -0.06 -0.14 0.50 -0.15 0.27 10 1 -0.43 0.02 0.07 -0.17 -0.11 0.12 0.55 -0.13 -0.25 11 8 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.04 0.04 -0.00 -0.01 0.01 -0.00 13 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 1398.5716 1461.9067 1464.0167 Red. masses -- 1.2914 1.0438 1.0552 Frc consts -- 1.4883 1.3144 1.3326 IR Inten -- 43.5733 5.0255 15.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.01 -0.05 -0.00 0.00 -0.02 0.03 2 6 -0.04 0.04 0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 3 6 0.03 -0.14 0.01 0.03 -0.01 -0.00 -0.03 0.00 -0.03 4 1 0.06 0.43 -0.14 0.03 0.26 -0.05 0.03 -0.21 0.42 5 1 -0.13 0.48 -0.31 -0.18 -0.11 0.22 -0.04 0.21 -0.16 6 1 -0.14 0.56 0.27 -0.27 -0.12 -0.13 0.49 0.04 0.12 7 8 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 8 1 -0.01 -0.02 -0.01 -0.37 -0.09 -0.07 -0.10 0.03 -0.44 9 1 -0.04 0.04 0.00 0.16 0.33 0.37 0.19 -0.12 0.06 10 1 -0.05 0.05 0.01 0.18 0.46 -0.23 -0.07 0.41 -0.08 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.01 0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 13 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 22 23 24 A A A Frequencies -- 1474.6926 1491.3352 1647.5853 Red. masses -- 1.0697 1.0523 1.0814 Frc consts -- 1.3707 1.3789 1.7295 IR Inten -- 13.1383 19.6738 90.1956 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.01 0.00 -0.02 0.00 -0.00 -0.00 2 6 0.01 0.02 -0.01 -0.01 0.01 -0.03 0.01 0.02 0.00 3 6 -0.03 0.02 0.02 0.01 -0.02 -0.04 -0.00 0.00 0.00 4 1 -0.09 -0.37 -0.14 0.12 0.16 0.55 -0.01 -0.04 -0.01 5 1 0.37 0.05 -0.30 -0.42 0.19 0.14 0.03 -0.01 -0.01 6 1 0.24 0.15 0.14 0.26 -0.16 -0.03 0.01 -0.00 0.00 7 8 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.23 -0.12 0.38 -0.02 -0.06 0.40 0.01 0.00 -0.00 9 1 -0.09 0.42 0.23 -0.18 0.23 0.04 -0.01 -0.00 -0.01 10 1 0.18 -0.00 -0.10 0.13 -0.26 0.01 -0.01 -0.00 0.00 11 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.01 12 1 0.02 -0.02 -0.00 -0.02 0.02 -0.00 -0.44 0.46 -0.04 13 1 -0.01 -0.02 0.01 0.01 0.01 0.00 0.39 0.63 -0.18 25 26 27 A A A Frequencies -- 1760.2375 3025.9990 3032.7506 Red. masses -- 8.4924 1.0382 1.0382 Frc consts -- 15.5033 5.6012 5.6262 IR Inten -- 225.6855 1.1866 7.2348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 2 6 0.44 0.49 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.02 -0.04 -0.00 0.00 0.04 -0.01 -0.00 -0.03 0.01 4 1 0.02 0.30 -0.00 0.30 -0.02 -0.05 -0.22 0.01 0.04 5 1 -0.03 -0.19 0.13 -0.23 -0.23 -0.32 0.16 0.15 0.22 6 1 -0.08 -0.14 -0.08 -0.13 -0.23 0.53 0.10 0.17 -0.39 7 8 -0.28 -0.31 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.26 0.05 0.02 0.03 -0.22 -0.03 0.05 -0.31 -0.05 9 1 -0.18 -0.04 -0.12 0.16 0.19 -0.25 0.21 0.25 -0.33 10 1 -0.14 -0.09 0.08 0.15 0.11 0.37 0.21 0.16 0.51 11 8 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.09 -0.09 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.06 -0.18 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3079.5201 3086.5073 3140.9583 Red. masses -- 1.0965 1.0974 1.1022 Frc consts -- 6.1269 6.1594 6.4066 IR Inten -- 2.8310 11.4829 7.8457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.01 0.01 -0.07 -0.01 -0.09 -0.01 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.01 -0.07 -0.01 -0.01 -0.05 0.01 0.00 -0.00 4 1 -0.11 0.01 0.00 -0.08 0.01 0.00 -0.06 0.00 0.01 5 1 0.32 0.32 0.42 0.23 0.23 0.30 -0.01 -0.01 -0.01 6 1 -0.12 -0.21 0.44 -0.09 -0.16 0.33 -0.00 -0.00 0.01 7 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 1 0.01 -0.07 0.00 -0.01 0.08 -0.00 -0.16 0.89 0.13 9 1 0.21 0.24 -0.31 -0.28 -0.33 0.41 0.15 0.16 -0.23 10 1 -0.15 -0.11 -0.33 0.21 0.16 0.46 0.08 0.05 0.20 11 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3144.3639 3620.8527 3885.3779 Red. masses -- 1.1028 1.0588 1.0703 Frc consts -- 6.4243 8.1786 9.5195 IR Inten -- 0.0542 520.8558 80.5731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.09 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.90 -0.08 -0.15 0.01 0.00 -0.00 -0.00 0.00 0.00 5 1 0.16 0.17 0.23 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.03 0.08 -0.18 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.01 0.05 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 11 8 0.00 -0.00 0.00 -0.04 0.04 -0.00 -0.05 -0.03 0.01 12 1 0.00 0.00 -0.00 -0.15 -0.11 0.04 0.71 0.63 -0.24 13 1 -0.00 0.00 -0.00 0.85 -0.48 -0.01 0.13 -0.11 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 76.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 195.772691 807.931797 981.105779 X 0.999938 0.010873 -0.002452 Y -0.010882 0.999934 -0.003611 Z 0.002413 0.003637 0.999990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.44242 0.10720 0.08828 Rotational constants (GHZ): 9.21855 2.23378 1.83950 Zero-point vibrational energy 282407.2 (Joules/Mol) 67.49694 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.58 110.29 133.76 137.62 179.73 (Kelvin) 250.05 562.73 575.39 709.71 796.44 866.71 1141.66 1284.29 1305.62 1572.72 1616.47 1801.50 2002.06 2012.23 2103.36 2106.39 2121.75 2145.70 2370.51 2532.59 4353.74 4363.45 4430.74 4440.80 4519.14 4524.04 5209.60 5590.19 Zero-point correction= 0.107563 (Hartree/Particle) Thermal correction to Energy= 0.116304 Thermal correction to Enthalpy= 0.117248 Thermal correction to Gibbs Free Energy= 0.073777 Sum of electronic and zero-point Energies= -269.597220 Sum of electronic and thermal Energies= -269.588479 Sum of electronic and thermal Enthalpies= -269.587535 Sum of electronic and thermal Free Energies= -269.631006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.982 27.000 91.493 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.902 Rotational 0.889 2.981 26.542 Vibrational 71.205 21.038 26.049 Vibration 1 0.595 1.980 5.157 Vibration 2 0.599 1.965 3.975 Vibration 3 0.602 1.954 3.597 Vibration 4 0.603 1.952 3.541 Vibration 5 0.610 1.928 3.023 Vibration 6 0.627 1.875 2.394 Vibration 7 0.759 1.489 0.996 Vibration 8 0.766 1.470 0.963 Vibration 9 0.849 1.265 0.675 Vibration 10 0.909 1.132 0.537 Vibration 11 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.116141D-33 -33.935013 -78.138254 Total V=0 0.347211D+16 15.540593 35.783538 Vib (Bot) 0.315934D-46 -46.500403 -107.071135 Vib (Bot) 1 0.491279D+01 0.691329 1.591843 Vib (Bot) 2 0.268789D+01 0.429411 0.988755 Vib (Bot) 3 0.221048D+01 0.344486 0.793208 Vib (Bot) 4 0.214744D+01 0.331920 0.764275 Vib (Bot) 5 0.163402D+01 0.213258 0.491045 Vib (Bot) 6 0.115811D+01 0.063749 0.146788 Vib (Bot) 7 0.458651D+00 -0.338518 -0.779466 Vib (Bot) 8 0.445708D+00 -0.350950 -0.808092 Vib (Bot) 9 0.335173D+00 -0.474731 -1.093108 Vib (Bot) 10 0.282533D+00 -0.548930 -1.263959 Vib (Bot) 11 0.247265D+00 -0.606837 -1.397294 Vib (V=0) 0.944502D+03 2.975203 6.850657 Vib (V=0) 1 0.543817D+01 0.735453 1.693443 Vib (V=0) 2 0.323400D+01 0.509739 1.173718 Vib (V=0) 3 0.276632D+01 0.441903 1.017518 Vib (V=0) 4 0.270488D+01 0.432148 0.995056 Vib (V=0) 5 0.220881D+01 0.344158 0.792454 Vib (V=0) 6 0.176143D+01 0.245866 0.566128 Vib (V=0) 7 0.117850D+01 0.071329 0.164241 Vib (V=0) 8 0.116982D+01 0.068118 0.156848 Vib (V=0) 9 0.110195D+01 0.042161 0.097079 Vib (V=0) 10 0.107430D+01 0.031127 0.071673 Vib (V=0) 11 0.105780D+01 0.024403 0.056191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260689D+08 7.416124 17.076255 Rotational 0.141016D+06 5.149267 11.856625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000267 -0.000000312 -0.000000695 2 6 0.000002054 -0.000001353 0.000000662 3 6 -0.000000647 0.000000278 0.000001134 4 1 -0.000001177 -0.000000075 -0.000000159 5 1 0.000000604 0.000000440 -0.000000227 6 1 0.000000233 0.000000134 -0.000000225 7 8 -0.000001374 0.000000406 -0.000000154 8 1 0.000000252 0.000000121 -0.000000209 9 1 0.000000142 0.000000326 -0.000000107 10 1 0.000000273 0.000000368 0.000000169 11 8 -0.000002195 -0.000001097 0.000003017 12 1 0.000002617 0.000001332 -0.000004227 13 1 -0.000001048 -0.000000569 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005124 RMS 0.000000744 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00010 0.00029 0.00060 0.00096 0.00144 Eigenvalues --- 0.00538 0.00658 0.01948 0.02346 0.03880 Eigenvalues --- 0.04020 0.05291 0.05571 0.05952 0.08583 Eigenvalues --- 0.08777 0.09838 0.12117 0.12883 0.13266 Eigenvalues --- 0.16977 0.21134 0.25791 0.28873 0.32411 Eigenvalues --- 0.33008 0.33207 0.33445 0.33880 0.33962 Eigenvalues --- 0.34810 0.54119 0.75413 Angle between quadratic step and forces= 86.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006068 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85171 0.00000 0.00000 0.00000 0.00000 2.85171 R2 2.05580 0.00000 0.00000 0.00000 0.00000 2.05580 R3 2.06524 0.00000 0.00000 0.00000 0.00000 2.06525 R4 2.06779 -0.00000 0.00000 -0.00000 -0.00000 2.06779 R5 2.85049 -0.00000 0.00000 -0.00000 -0.00000 2.85049 R6 2.29915 0.00000 0.00000 0.00000 0.00000 2.29915 R7 2.05576 -0.00000 0.00000 -0.00000 -0.00000 2.05576 R8 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R9 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 R10 4.65783 -0.00000 0.00000 -0.00013 -0.00013 4.65770 R11 5.35509 -0.00000 0.00000 0.00003 0.00003 5.35512 R12 3.55807 0.00000 0.00000 0.00004 0.00004 3.55811 R13 1.81743 -0.00001 0.00000 -0.00001 -0.00001 1.81742 R14 1.84184 -0.00000 0.00000 -0.00000 -0.00000 1.84184 A1 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A2 1.93004 0.00000 0.00000 -0.00001 -0.00001 1.93004 A3 1.90651 -0.00000 0.00000 0.00001 0.00001 1.90651 A4 1.92514 -0.00000 0.00000 -0.00000 -0.00000 1.92514 A5 1.91020 0.00000 0.00000 0.00000 0.00000 1.91020 A6 1.86500 0.00000 0.00000 0.00000 0.00000 1.86500 A7 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A8 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A9 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13221 A10 1.93913 -0.00000 0.00000 -0.00001 -0.00001 1.93912 A11 1.92798 0.00000 0.00000 0.00001 0.00001 1.92799 A12 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89688 A13 1.92906 0.00000 0.00000 0.00001 0.00001 1.92907 A14 1.90463 0.00000 0.00000 -0.00000 -0.00000 1.90463 A15 1.86421 -0.00000 0.00000 -0.00000 -0.00000 1.86420 A16 2.37706 0.00000 0.00000 0.00000 0.00000 2.37707 A17 1.94052 -0.00000 0.00000 -0.00004 -0.00004 1.94048 A18 2.03306 0.00000 0.00000 -0.00003 -0.00003 2.03303 A19 0.99742 0.00000 0.00000 0.00000 0.00000 0.99742 A20 2.79851 -0.00000 0.00000 -0.00026 -0.00026 2.79825 A21 1.17650 0.00000 0.00000 0.00002 0.00002 1.17652 A22 1.84747 -0.00000 0.00000 -0.00002 -0.00002 1.84745 A23 3.79593 -0.00000 0.00000 -0.00026 -0.00026 3.79567 A24 4.98823 0.00000 0.00000 -0.00037 -0.00037 4.98786 D1 -3.00055 0.00000 0.00000 -0.00002 -0.00002 -3.00057 D2 0.13717 -0.00000 0.00000 -0.00004 -0.00004 0.13713 D3 -0.86581 0.00000 0.00000 -0.00003 -0.00003 -0.86584 D4 2.27191 -0.00000 0.00000 -0.00005 -0.00005 2.27186 D5 1.18196 0.00000 0.00000 -0.00003 -0.00003 1.18193 D6 -1.96351 -0.00000 0.00000 -0.00005 -0.00005 -1.96355 D7 -2.96017 -0.00000 0.00000 0.00006 0.00006 -2.96012 D8 -0.81274 0.00000 0.00000 0.00007 0.00007 -0.81267 D9 1.22714 -0.00000 0.00000 0.00007 0.00007 1.22721 D10 0.18535 0.00000 0.00000 0.00008 0.00008 0.18543 D11 2.33278 0.00000 0.00000 0.00009 0.00009 2.33287 D12 -1.91053 -0.00000 0.00000 0.00009 0.00009 -1.91044 D13 3.13454 0.00000 0.00000 0.00004 0.00004 3.13458 D14 3.13547 0.00000 0.00000 0.00004 0.00004 3.13551 D15 -0.01113 -0.00000 0.00000 0.00001 0.00001 -0.01111 D16 -0.01020 -0.00000 0.00000 0.00001 0.00001 -0.01019 D17 -0.34679 -0.00000 0.00000 -0.00019 -0.00019 -0.34697 D18 -2.49359 -0.00000 0.00000 -0.00020 -0.00020 -2.49379 D19 1.74448 -0.00000 0.00000 -0.00020 -0.00020 1.74428 D20 0.26742 0.00000 0.00000 0.00015 0.00015 0.26757 D21 1.56238 -0.00000 0.00000 0.00052 0.00052 1.56289 D22 0.28092 0.00000 0.00000 0.00016 0.00016 0.28109 D23 -0.07891 0.00000 0.00000 -0.00005 -0.00005 -0.07896 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.514090D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2167 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0947 -DE/DX = 0.0 ! ! R10 R(4,11) 2.4648 -DE/DX = 0.0 ! ! R11 R(7,11) 2.8338 -DE/DX = 0.0 ! ! R12 R(7,13) 1.8828 -DE/DX = 0.0 ! ! R13 R(11,12) 0.9617 -DE/DX = 0.0 ! ! R14 R(11,13) 0.9747 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3425 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.5832 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.2349 -DE/DX = 0.0 ! ! A4 A(8,1,9) 110.3025 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.4463 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.8565 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9785 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8541 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.167 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.104 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.4649 -DE/DX = 0.0 ! ! A12 A(2,3,6) 108.6836 -DE/DX = 0.0 ! ! A13 A(4,3,5) 110.5268 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.1275 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8111 -DE/DX = 0.0 ! ! A16 A(3,4,11) 136.1957 -DE/DX = 0.0 ! ! A17 A(2,7,11) 111.1835 -DE/DX = 0.0 ! ! A18 A(2,7,13) 116.4856 -DE/DX = 0.0 ! ! A19 A(4,11,7) 57.1477 -DE/DX = 0.0 ! ! A20 A(4,11,12) 160.3431 -DE/DX = 0.0 ! ! A21 A(4,11,13) 67.4085 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.8522 -DE/DX = 0.0 ! ! A23 L(7,11,12,4,-1) 217.4908 -DE/DX = 0.0 ! ! A24 L(7,11,12,4,-2) 285.8043 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -171.919 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 7.8591 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -49.6075 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 130.1707 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 67.7213 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -112.5006 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -169.6053 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -46.5667 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 70.31 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 10.6197 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 133.6583 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -109.465 -DE/DX = 0.0 ! ! D13 D(1,2,7,11) 179.596 -DE/DX = 0.0 ! ! D14 D(1,2,7,13) 179.6492 -DE/DX = 0.0 ! ! D15 D(3,2,7,11) -0.6376 -DE/DX = 0.0 ! ! D16 D(3,2,7,13) -0.5843 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -19.8694 -DE/DX = 0.0 ! ! D18 D(5,3,4,11) -142.8724 -DE/DX = 0.0 ! ! D19 D(6,3,4,11) 99.9515 -DE/DX = 0.0 ! ! D20 D(3,4,11,7) 15.3219 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 89.5176 -DE/DX = 0.0 ! ! D22 D(3,4,11,13) 16.0958 -DE/DX = 0.0 ! ! D23 D(2,7,11,4) -4.521 -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 0.121449D+01 0.308692D+01 0.102969D+02 x 0.415348D+00 0.105571D+01 0.352147D+01 y -0.101390D+00 -0.257709D+00 -0.859624D+00 z -0.113674D+01 -0.288932D+01 -0.963772D+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 0.495468D+02 0.734208D+01 0.816917D+01 aniso 0.176473D+02 0.261506D+01 0.290964D+01 xx 0.515110D+02 0.763315D+01 0.849302D+01 yx 0.180146D+01 0.266949D+00 0.297021D+00 yy 0.393524D+02 0.583143D+01 0.648834D+01 zx -0.354810D+01 -0.525775D+00 -0.585003D+00 zy -0.463058D+00 -0.686182D-01 -0.763480D-01 zz 0.577770D+02 0.856167D+01 0.952614D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00562082 0.14029877 0.14051018 6 1.03861128 0.37201905 -2.50299402 6 3.86140627 0.11574909 -2.80539358 1 4.45428237 0.64889984 -4.70022975 1 4.84530484 1.25457296 -1.39156249 1 4.38881778 -1.85445315 -2.45929425 8 -0.35574484 0.74105034 -4.29343727 1 -2.06021480 0.08639264 0.09512998 1 0.73523463 -1.54954977 1.06829252 1 0.61586202 1.76186648 1.26301639 8 2.41298953 1.08023312 -8.86465726 1 1.52902071 1.82177690 -10.26884672 1 1.19599576 1.01105563 -7.48389645 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121449D+01 0.308692D+01 0.102969D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121449D+01 0.308692D+01 0.102969D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.495468D+02 0.734208D+01 0.816917D+01 aniso 0.176473D+02 0.261506D+01 0.290964D+01 xx 0.500063D+02 0.741016D+01 0.824492D+01 yx -0.143256D+01 -0.212283D+00 -0.236197D+00 yy 0.396222D+02 0.587140D+01 0.653282D+01 zx 0.601970D+00 0.892028D-01 0.992515D-01 zy -0.269158D+01 -0.398851D+00 -0.443782D+00 zz 0.590120D+02 0.874468D+01 0.972976D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C3H8O2\ESSELMAN\03-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H8O2 water acetone dimer\\0,1\C,0.0215393055,-0.0802269 404,-0.0644141846\C,0.0605211751,-0.0774729185,1.4441377733\C,1.411309 367,0.0930397835,2.0934527911\H,1.3590118982,-0.0997390673,3.162819646 4\H,2.1474927897,-0.562211977,1.621551131\H,1.7515535644,1.1206986046, 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SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 10 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.3 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 20:21:32 2026.