Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262101/Gau-450000.inp" -scrdir="/scratch/webmo-1704971/262101/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 450002. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C4H6O2 vinyl acetate -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 C 2 B8 1 A7 3 D6 0 H 9 B9 2 A8 1 D7 0 H 9 B10 2 A9 1 D8 0 H 9 B11 2 A10 1 D9 0 Variables: B1 1.20115 B2 1.36981 B3 1.38392 B4 1.32248 B5 1.08047 B6 1.08222 B7 1.08088 B8 1.50216 B9 1.08681 B10 1.09167 B11 1.09167 A1 123.67613 A2 118.15866 A3 120.05084 A4 119.50818 A5 121.83597 A6 114.56973 A7 126.0592 A8 109.40078 A9 109.91566 A10 109.91566 D1 0. D2 180. D3 180. D4 0. D5 0. D6 180. D7 0. D8 120.99669 D9 -120.99669 The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2011 estimate D2E/DX2 ! ! R2 R(2,3) 1.3698 estimate D2E/DX2 ! ! R3 R(2,9) 1.5022 estimate D2E/DX2 ! ! R4 R(3,4) 1.3839 estimate D2E/DX2 ! ! R5 R(4,5) 1.3225 estimate D2E/DX2 ! ! R6 R(4,8) 1.0809 estimate D2E/DX2 ! ! R7 R(5,6) 1.0805 estimate D2E/DX2 ! ! R8 R(5,7) 1.0822 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0917 estimate D2E/DX2 ! ! R11 R(9,12) 1.0917 estimate D2E/DX2 ! ! A1 A(1,2,3) 123.6761 estimate D2E/DX2 ! ! A2 A(1,2,9) 126.0592 estimate D2E/DX2 ! ! A3 A(3,2,9) 110.2647 estimate D2E/DX2 ! ! A4 A(2,3,4) 118.1587 estimate D2E/DX2 ! ! A5 A(3,4,5) 120.0508 estimate D2E/DX2 ! ! A6 A(3,4,8) 114.5697 estimate D2E/DX2 ! ! A7 A(5,4,8) 125.3794 estimate D2E/DX2 ! ! A8 A(4,5,6) 119.5082 estimate D2E/DX2 ! ! A9 A(4,5,7) 121.836 estimate D2E/DX2 ! ! A10 A(6,5,7) 118.6559 estimate D2E/DX2 ! ! A11 A(2,9,10) 109.4008 estimate D2E/DX2 ! ! A12 A(2,9,11) 109.9157 estimate D2E/DX2 ! ! A13 A(2,9,12) 109.9157 estimate D2E/DX2 ! ! A14 A(10,9,11) 110.0931 estimate D2E/DX2 ! ! A15 A(10,9,12) 110.0931 estimate D2E/DX2 ! ! A16 A(11,9,12) 107.4008 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,9,10) 0.0 estimate D2E/DX2 ! ! D4 D(1,2,9,11) 120.9967 estimate D2E/DX2 ! ! D5 D(1,2,9,12) -120.9967 estimate D2E/DX2 ! ! D6 D(3,2,9,10) 180.0 estimate D2E/DX2 ! ! D7 D(3,2,9,11) -59.0033 estimate D2E/DX2 ! ! D8 D(3,2,9,12) 59.0033 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D13 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(8,4,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 61 Number of steps in this run= 51 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.201145 3 8 0 1.139938 0.000000 1.960703 4 6 0 2.359984 0.000000 1.307474 5 6 0 3.484145 0.000000 2.004047 6 1 0 4.431802 0.000000 1.485051 7 1 0 3.485128 0.000000 3.086264 8 1 0 2.292200 0.000000 0.228718 9 6 0 -1.214362 0.000000 2.085349 10 1 0 -2.109598 0.000000 1.469149 11 1 0 -1.203848 -0.879809 2.731538 12 1 0 -1.203848 0.879809 2.731538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201145 0.000000 3 O 2.267999 1.369813 0.000000 4 C 2.697965 2.362379 1.383915 0.000000 5 C 4.019387 3.575461 2.344607 1.322479 0.000000 6 H 4.673997 4.440886 3.326050 2.079414 1.080468 7 H 4.655227 3.962296 2.601307 2.104767 1.082217 8 H 2.303583 2.489939 2.080260 1.080884 2.138347 9 C 2.413163 1.502162 2.357597 3.658010 4.699210 10 H 2.570759 2.126553 3.286504 4.472505 5.619259 11 H 3.112011 2.136684 2.619463 3.937376 4.824996 12 H 3.112011 2.136684 2.619463 3.937376 4.824996 6 7 8 9 10 6 H 0.000000 7 H 1.860128 0.000000 8 H 2.481183 3.096554 0.000000 9 C 5.677986 4.804897 3.967752 0.000000 10 H 6.541419 5.823746 4.573237 1.086807 0.000000 11 H 5.838523 4.783972 4.388682 1.091666 1.785517 12 H 5.838523 4.783972 4.388682 1.091666 1.785517 11 12 11 H 0.000000 12 H 1.759618 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Rotational constants (GHZ): 9.4199331 2.2317709 1.8246244 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1034702995 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574921095 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19096 -19.12774 -10.31853 -10.23837 -10.19140 Alpha occ. eigenvalues -- -10.17322 -1.12880 -1.04492 -0.80314 -0.75364 Alpha occ. eigenvalues -- -0.64166 -0.57356 -0.51401 -0.49183 -0.49143 Alpha occ. eigenvalues -- -0.44815 -0.42855 -0.41931 -0.41861 -0.37325 Alpha occ. eigenvalues -- -0.36576 -0.29797 -0.26437 Alpha virt. eigenvalues -- -0.02904 0.00203 0.01366 0.02221 0.03416 Alpha virt. eigenvalues -- 0.04443 0.04536 0.05196 0.07124 0.07131 Alpha virt. eigenvalues -- 0.08413 0.09994 0.10960 0.11588 0.12976 Alpha virt. eigenvalues -- 0.13082 0.14275 0.15579 0.16743 0.17969 Alpha virt. eigenvalues -- 0.19774 0.20051 0.21446 0.22264 0.22747 Alpha virt. eigenvalues -- 0.22850 0.24987 0.26684 0.27855 0.29889 Alpha virt. eigenvalues -- 0.30012 0.30520 0.32437 0.34032 0.37957 Alpha virt. eigenvalues -- 0.40115 0.40501 0.44252 0.45239 0.46861 Alpha virt. eigenvalues -- 0.48785 0.50032 0.50324 0.53191 0.55276 Alpha virt. eigenvalues -- 0.57343 0.59908 0.60989 0.61414 0.64099 Alpha virt. eigenvalues -- 0.65112 0.66267 0.66825 0.67838 0.70435 Alpha virt. eigenvalues -- 0.73047 0.74370 0.76953 0.79841 0.81093 Alpha virt. eigenvalues -- 0.84060 0.84863 0.87149 0.87293 0.93784 Alpha virt. eigenvalues -- 0.97491 0.99058 0.99992 1.06201 1.06862 Alpha virt. eigenvalues -- 1.07387 1.10663 1.13759 1.16967 1.17172 Alpha virt. eigenvalues -- 1.18717 1.20186 1.21617 1.26239 1.32313 Alpha virt. eigenvalues -- 1.33353 1.38774 1.43123 1.45263 1.48307 Alpha virt. eigenvalues -- 1.52974 1.60381 1.62262 1.65004 1.67162 Alpha virt. eigenvalues -- 1.70304 1.70786 1.72387 1.79008 1.84256 Alpha virt. eigenvalues -- 1.90839 1.94164 1.99094 2.01070 2.01480 Alpha virt. eigenvalues -- 2.11197 2.12303 2.20175 2.22038 2.22766 Alpha virt. eigenvalues -- 2.31022 2.32270 2.35697 2.35719 2.37593 Alpha virt. eigenvalues -- 2.45594 2.53715 2.55505 2.58178 2.61381 Alpha virt. eigenvalues -- 2.65035 2.70433 2.71906 2.75136 2.78875 Alpha virt. eigenvalues -- 2.82848 2.84238 2.87611 3.03312 3.04228 Alpha virt. eigenvalues -- 3.08296 3.18156 3.19176 3.23380 3.24700 Alpha virt. eigenvalues -- 3.29256 3.29308 3.34827 3.36154 3.38291 Alpha virt. eigenvalues -- 3.41113 3.44922 3.46487 3.47339 3.52121 Alpha virt. eigenvalues -- 3.62666 3.66971 3.67293 3.70192 3.73869 Alpha virt. eigenvalues -- 3.86589 3.91919 4.00752 4.18505 4.18714 Alpha virt. eigenvalues -- 4.25884 4.37791 4.82230 4.96593 5.04392 Alpha virt. eigenvalues -- 5.24821 5.38335 5.84233 6.09683 6.75427 Alpha virt. eigenvalues -- 6.86020 6.88222 6.96082 7.01969 7.09465 Alpha virt. eigenvalues -- 7.20303 7.23789 7.46565 7.48201 23.81318 Alpha virt. eigenvalues -- 23.97143 24.09219 24.15208 49.97035 49.99069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.134376 0.389777 -0.073585 -0.042971 0.022850 0.000485 2 C 0.389777 4.958586 0.206232 -0.081667 0.003653 0.000964 3 O -0.073585 0.206232 8.295658 0.165357 -0.056085 0.008370 4 C -0.042971 -0.081667 0.165357 4.878675 0.536505 -0.035731 5 C 0.022850 0.003653 -0.056085 0.536505 5.108342 0.399606 6 H 0.000485 0.000964 0.008370 -0.035731 0.399606 0.566479 7 H -0.000317 0.002624 -0.003470 -0.014790 0.388240 -0.035388 8 H -0.004285 0.010487 -0.060595 0.423992 -0.048204 -0.006422 9 C 0.022832 0.006026 -0.110721 -0.083682 0.004599 0.000413 10 H 0.001499 -0.098938 0.007102 -0.003406 -0.000505 -0.000001 11 H 0.000174 -0.016170 0.000768 0.000463 0.001266 -0.000002 12 H 0.000174 -0.016170 0.000768 0.000463 0.001266 -0.000002 7 8 9 10 11 12 1 O -0.000317 -0.004285 0.022832 0.001499 0.000174 0.000174 2 C 0.002624 0.010487 0.006026 -0.098938 -0.016170 -0.016170 3 O -0.003470 -0.060595 -0.110721 0.007102 0.000768 0.000768 4 C -0.014790 0.423992 -0.083682 -0.003406 0.000463 0.000463 5 C 0.388240 -0.048204 0.004599 -0.000505 0.001266 0.001266 6 H -0.035388 -0.006422 0.000413 -0.000001 -0.000002 -0.000002 7 H 0.557195 0.005964 -0.000342 0.000003 0.000004 0.000004 8 H 0.005964 0.533145 0.002686 0.000093 -0.000050 -0.000050 9 C -0.000342 0.002686 5.401160 0.480585 0.381375 0.381375 10 H 0.000003 0.000093 0.480585 0.512081 -0.024320 -0.024320 11 H 0.000004 -0.000050 0.381375 -0.024320 0.535817 -0.025525 12 H 0.000004 -0.000050 0.381375 -0.024320 -0.025525 0.535817 Mulliken charges: 1 1 O -0.451010 2 C 0.634595 3 O -0.379801 4 C 0.256793 5 C -0.361533 6 H 0.101228 7 H 0.100272 8 H 0.143239 9 C -0.486307 10 H 0.150126 11 H 0.146198 12 H 0.146198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.451010 2 C 0.634595 3 O -0.379801 4 C 0.400032 5 C -0.160032 9 C -0.043785 Electronic spatial extent (au): = 1146.9003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1561 Y= -0.0000 Z= 1.8449 Tot= 1.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6029 YY= -36.8173 ZZ= -33.4893 XY= 0.0000 XZ= -2.1645 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0336 YY= -3.1808 ZZ= 0.1472 XY= 0.0000 XZ= -2.1645 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.1274 YYY= -0.0000 ZZZ= -152.6182 XYY= -41.0030 XXY= -0.0000 XXZ= -46.4760 XZZ= -36.8745 YZZ= -0.0000 YYZ= -54.0745 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.4421 YYYY= -45.4724 ZZZZ= -618.7206 XXXY= 0.0000 XXXZ= -148.5128 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -168.1927 ZZZY= -0.0000 XXYY= -174.2815 XXZZ= -232.2691 YYZZ= -115.0908 XXYZ= -0.0000 YYXZ= -70.1124 ZZXY= 0.0000 N-N= 2.261034702995D+02 E-N=-1.169442654607D+03 KE= 3.054049521649D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000132233 -0.000000000 0.000457001 2 6 -0.000124375 0.000000000 -0.000476319 3 8 0.000106200 -0.000000000 0.000000244 4 6 -0.000237054 -0.000000000 0.000114705 5 6 -0.000161200 0.000000000 -0.000066210 6 1 0.000056662 0.000000000 -0.000021059 7 1 0.000039462 -0.000000000 -0.000009320 8 1 0.000076889 0.000000000 0.000011170 9 6 0.000065180 -0.000000000 -0.000061876 10 1 0.000002239 0.000000000 0.000055350 11 1 0.000021882 -0.000009873 -0.000001844 12 1 0.000021882 0.000009873 -0.000001844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476319 RMS 0.000129457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456923 RMS 0.000103092 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00737 0.01260 0.01905 0.02767 0.03114 Eigenvalues --- 0.03114 0.07429 0.07503 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.32152 0.34621 Eigenvalues --- 0.34621 0.35184 0.35728 0.35888 0.35938 Eigenvalues --- 0.48393 0.51012 0.61318 1.042501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.04226529D-06 EMin= 7.37348371D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077588 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26984 -0.00046 0.00000 -0.00044 -0.00044 2.26940 R2 2.58857 -0.00008 0.00000 -0.00016 -0.00016 2.58841 R3 2.83867 -0.00010 0.00000 -0.00030 -0.00030 2.83838 R4 2.61522 -0.00021 0.00000 -0.00044 -0.00044 2.61478 R5 2.49912 -0.00011 0.00000 -0.00017 -0.00017 2.49895 R6 2.04257 -0.00002 0.00000 -0.00004 -0.00004 2.04253 R7 2.04179 0.00006 0.00000 0.00017 0.00017 2.04195 R8 2.04509 -0.00001 0.00000 -0.00003 -0.00003 2.04507 R9 2.05377 -0.00003 0.00000 -0.00009 -0.00009 2.05367 R10 2.06295 0.00001 0.00000 0.00002 0.00002 2.06297 R11 2.06295 0.00001 0.00000 0.00002 0.00002 2.06297 A1 2.15856 -0.00010 0.00000 -0.00040 -0.00040 2.15816 A2 2.20015 0.00020 0.00000 0.00081 0.00081 2.20095 A3 1.92448 -0.00010 0.00000 -0.00041 -0.00041 1.92407 A4 2.06226 -0.00023 0.00000 -0.00093 -0.00093 2.06133 A5 2.09528 0.00007 0.00000 0.00031 0.00031 2.09559 A6 1.99962 0.00004 0.00000 0.00033 0.00033 1.99995 A7 2.18828 -0.00011 0.00000 -0.00064 -0.00064 2.18764 A8 2.08581 -0.00001 0.00000 -0.00009 -0.00009 2.08572 A9 2.12644 0.00005 0.00000 0.00030 0.00030 2.12674 A10 2.07094 -0.00003 0.00000 -0.00021 -0.00021 2.07073 A11 1.90940 0.00008 0.00000 0.00058 0.00058 1.90998 A12 1.91839 -0.00004 0.00000 -0.00030 -0.00030 1.91809 A13 1.91839 -0.00004 0.00000 -0.00030 -0.00030 1.91809 A14 1.92149 -0.00001 0.00000 0.00001 0.00001 1.92150 A15 1.92149 -0.00001 0.00000 0.00001 0.00001 1.92150 A16 1.87450 0.00002 0.00000 -0.00003 -0.00003 1.87447 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 2.11179 0.00001 0.00000 0.00020 0.00020 2.11199 D5 -2.11179 -0.00001 0.00000 -0.00020 -0.00020 -2.11199 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -1.02980 0.00001 0.00000 0.00020 0.00020 -1.02960 D8 1.02980 -0.00001 0.00000 -0.00020 -0.00020 1.02960 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002799 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-5.211269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001481 0.000000 0.000281 2 6 0 0.000206 -0.000000 1.201194 3 8 0 1.139568 -0.000000 1.961464 4 6 0 2.359235 -0.000000 1.308020 5 6 0 3.483719 0.000000 2.003899 6 1 0 4.431107 0.000000 1.484229 7 1 0 3.485645 0.000000 3.086101 8 1 0 2.291524 -0.000000 0.229283 9 6 0 -1.214253 0.000000 2.084994 10 1 0 -2.109649 0.000000 1.469114 11 1 0 -1.203521 -0.879808 2.731199 12 1 0 -1.203521 0.879808 2.731199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200913 0.000000 3 O 2.267483 1.369728 0.000000 4 C 2.696143 2.361447 1.383682 0.000000 5 C 4.017519 3.574800 2.344535 1.322388 0.000000 6 H 4.671583 4.439931 3.325956 2.079351 1.080556 7 H 4.654211 3.962469 2.601709 2.104844 1.082204 8 H 2.301464 2.488925 2.080253 1.080860 2.137894 9 C 2.413304 1.502004 2.357060 3.656981 4.698672 10 H 2.571835 2.126798 3.286307 4.471787 5.618875 11 H 3.111913 2.136337 2.618515 3.936081 4.824235 12 H 3.111913 2.136337 2.618515 3.936081 4.824235 6 7 8 9 10 6 H 0.000000 7 H 1.860078 0.000000 8 H 2.480465 3.096342 0.000000 9 C 5.677236 4.805337 3.966628 0.000000 10 H 6.540773 5.824256 4.572472 1.086757 0.000000 11 H 5.837639 4.784171 4.387366 1.091677 1.785494 12 H 5.837639 4.784171 4.387366 1.091677 1.785494 11 12 11 H 0.000000 12 H 1.759615 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Rotational constants (GHZ): 9.4214000 2.2329512 1.8254683 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1404142625 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000515 -0.000000 0.000082 Rot= 1.000000 -0.000000 0.000068 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574921618 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000021188 0.000000000 0.000087053 2 6 -0.000134453 -0.000000000 -0.000183285 3 8 0.000151379 0.000000000 0.000023991 4 6 -0.000076746 -0.000000000 0.000060773 5 6 0.000006910 0.000000000 -0.000010493 6 1 0.000005963 -0.000000000 0.000004357 7 1 0.000025290 -0.000000000 0.000003724 8 1 0.000036074 0.000000000 0.000009182 9 6 0.000008577 0.000000000 -0.000014258 10 1 -0.000011321 -0.000000000 0.000017827 11 1 0.000004757 -0.000002024 0.000000564 12 1 0.000004757 0.000002024 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183285 RMS 0.000051586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175178 RMS 0.000042647 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.23D-07 DEPred=-5.21D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.96D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00737 0.01260 0.01905 0.02767 0.03114 Eigenvalues --- 0.03114 0.07314 0.07426 0.13086 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.21106 Eigenvalues --- 0.23547 0.25000 0.31244 0.32834 0.34616 Eigenvalues --- 0.34621 0.35191 0.35738 0.35820 0.35989 Eigenvalues --- 0.46511 0.57618 0.64447 0.989481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.25267373D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26485 -0.26485 Iteration 1 RMS(Cart)= 0.00045087 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26940 -0.00009 -0.00012 -0.00006 -0.00018 2.26922 R2 2.58841 0.00018 -0.00004 0.00035 0.00031 2.58872 R3 2.83838 -0.00000 -0.00008 0.00001 -0.00007 2.83830 R4 2.61478 -0.00003 -0.00012 -0.00005 -0.00017 2.61461 R5 2.49895 0.00003 -0.00005 0.00006 0.00001 2.49897 R6 2.04253 -0.00001 -0.00001 -0.00003 -0.00004 2.04249 R7 2.04195 0.00000 0.00004 0.00000 0.00004 2.04200 R8 2.04507 0.00000 -0.00001 0.00001 0.00001 2.04507 R9 2.05367 -0.00000 -0.00002 0.00000 -0.00002 2.05365 R10 2.06297 0.00000 0.00001 0.00000 0.00001 2.06298 R11 2.06297 0.00000 0.00001 0.00000 0.00001 2.06298 A1 2.15816 0.00006 -0.00010 0.00025 0.00014 2.15830 A2 2.20095 0.00001 0.00021 -0.00000 0.00021 2.20116 A3 1.92407 -0.00007 -0.00011 -0.00024 -0.00035 1.92372 A4 2.06133 0.00014 -0.00025 0.00059 0.00035 2.06167 A5 2.09559 0.00004 0.00008 0.00015 0.00023 2.09583 A6 1.99995 0.00002 0.00009 0.00013 0.00022 2.00017 A7 2.18764 -0.00005 -0.00017 -0.00028 -0.00045 2.18719 A8 2.08572 -0.00001 -0.00002 -0.00004 -0.00007 2.08565 A9 2.12674 0.00003 0.00008 0.00017 0.00025 2.12699 A10 2.07073 -0.00002 -0.00005 -0.00013 -0.00018 2.07055 A11 1.90998 0.00004 0.00015 0.00022 0.00037 1.91036 A12 1.91809 -0.00001 -0.00008 -0.00007 -0.00015 1.91794 A13 1.91809 -0.00001 -0.00008 -0.00007 -0.00015 1.91794 A14 1.92150 -0.00001 0.00000 -0.00002 -0.00002 1.92148 A15 1.92150 -0.00001 0.00000 -0.00002 -0.00002 1.92148 A16 1.87447 0.00000 -0.00001 -0.00004 -0.00004 1.87442 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 2.11199 0.00001 0.00005 0.00007 0.00012 2.11211 D5 -2.11199 -0.00001 -0.00005 -0.00007 -0.00012 -2.11211 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 -1.02960 0.00001 0.00005 0.00007 0.00012 -1.02949 D8 1.02960 -0.00001 -0.00005 -0.00007 -0.00012 1.02949 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-1.126332D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2009 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.3697 -DE/DX = 0.0002 ! ! R3 R(2,9) 1.502 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3837 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0809 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6535 -DE/DX = 0.0001 ! ! A2 A(1,2,9) 126.1054 -DE/DX = 0.0 ! ! A3 A(3,2,9) 110.2412 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 118.1053 -DE/DX = 0.0001 ! ! A5 A(3,4,5) 120.0686 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5887 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.3427 -DE/DX = -0.0001 ! ! A8 A(4,5,6) 119.503 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.853 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.644 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.4341 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.8986 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.8986 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.0939 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.0939 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.399 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,9,10) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,9,11) 121.0081 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -121.0081 -DE/DX = 0.0 ! ! D6 D(3,2,9,10) 180.0 -DE/DX = 0.0 ! ! D7 D(3,2,9,11) -58.9919 -DE/DX = 0.0 ! ! D8 D(3,2,9,12) 58.9919 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02374044 RMS(Int)= 0.01009433 Iteration 2 RMS(Cart)= 0.00056231 RMS(Int)= 0.01008736 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.01008736 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01008736 Iteration 1 RMS(Cart)= 0.00903006 RMS(Int)= 0.00383588 Iteration 2 RMS(Cart)= 0.00343461 RMS(Int)= 0.00426370 Iteration 3 RMS(Cart)= 0.00130565 RMS(Int)= 0.00461690 Iteration 4 RMS(Cart)= 0.00049624 RMS(Int)= 0.00477188 Iteration 5 RMS(Cart)= 0.00018859 RMS(Int)= 0.00483340 Iteration 6 RMS(Cart)= 0.00007167 RMS(Int)= 0.00485714 Iteration 7 RMS(Cart)= 0.00002724 RMS(Int)= 0.00486622 Iteration 8 RMS(Cart)= 0.00001035 RMS(Int)= 0.00486967 Iteration 9 RMS(Cart)= 0.00000393 RMS(Int)= 0.00487099 Iteration 10 RMS(Cart)= 0.00000149 RMS(Int)= 0.00487149 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00487168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001568 -0.062890 -0.000081 2 6 0 -0.000030 -0.017680 1.199941 3 8 0 1.139464 -0.037634 1.960063 4 6 0 2.359037 0.013497 1.308504 5 6 0 3.483435 -0.003510 2.004340 6 1 0 4.430677 0.036819 1.485820 7 1 0 3.485684 -0.056958 3.085310 8 1 0 2.291766 0.065768 0.230946 9 6 0 -1.213482 0.010385 2.084642 10 1 0 -2.109725 0.004686 1.470041 11 1 0 -1.208838 -0.855835 2.749057 12 1 0 -1.194879 0.903352 2.712393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200874 0.000000 3 O 2.268205 1.369901 0.000000 4 C 2.700127 2.361770 1.383656 0.000000 5 C 4.020756 3.575163 2.344638 1.322403 0.000000 6 H 4.675750 4.440255 3.326039 2.079345 1.080628 7 H 4.656244 3.963126 2.602174 2.105075 1.082293 8 H 2.308530 2.489628 2.080466 1.080920 2.137709 9 C 2.412504 1.501981 2.356730 3.655857 4.697624 10 H 2.571021 2.127032 3.286204 4.471689 5.618628 11 H 3.105483 2.136230 2.608924 3.944700 4.826850 12 H 3.116910 2.136229 2.626902 3.923400 4.817713 6 7 8 9 10 6 H 0.000000 7 H 1.860154 0.000000 8 H 2.480017 3.096433 0.000000 9 C 5.675897 4.805001 3.965605 0.000000 10 H 6.540499 5.824216 4.572987 1.086747 0.000000 11 H 5.847796 4.773867 4.409588 1.091698 1.785490 12 H 5.822563 4.792592 4.360713 1.091699 1.785492 11 12 11 H 0.000000 12 H 1.759624 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4157571 2.2319058 1.8252926 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1161716530 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.98D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001045 -0.075845 -0.000142 Rot= 0.999967 0.008088 -0.000034 -0.000846 Ang= 0.93 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574738466 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000434673 0.002729336 0.000008013 2 6 -0.000597465 -0.006220269 0.000081550 3 8 0.000207682 0.003353937 -0.000140131 4 6 -0.000061162 -0.000985053 0.000035990 5 6 0.000072150 0.000019077 -0.000024589 6 1 -0.000037324 0.000167519 0.000038699 7 1 0.000002711 -0.000179657 -0.000073493 8 1 0.000002295 -0.000207980 -0.000002815 9 6 -0.000011604 0.001345420 0.000063001 10 1 -0.000002100 -0.000004619 -0.000001313 11 1 0.000206265 -0.000002140 -0.000132126 12 1 -0.000216119 -0.000015569 0.000147214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220269 RMS 0.001302153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002175370 RMS 0.000528242 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00737 0.01265 0.01905 0.02767 0.03114 Eigenvalues --- 0.03114 0.07316 0.07424 0.13085 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.21106 Eigenvalues --- 0.23543 0.24987 0.31241 0.32832 0.34616 Eigenvalues --- 0.34621 0.35191 0.35738 0.35820 0.35989 Eigenvalues --- 0.46511 0.57617 0.64447 0.989481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.26560671D-04 EMin= 7.37348371D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03521067 RMS(Int)= 0.00077821 Iteration 2 RMS(Cart)= 0.00124663 RMS(Int)= 0.00028599 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00028599 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000833 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26932 -0.00011 0.00000 -0.00013 -0.00013 2.26919 R2 2.58874 0.00003 0.00000 0.00025 0.00025 2.58899 R3 2.83833 0.00009 0.00000 0.00028 0.00028 2.83862 R4 2.61473 -0.00005 0.00000 -0.00012 -0.00012 2.61461 R5 2.49898 0.00000 0.00000 0.00004 0.00004 2.49902 R6 2.04264 -0.00001 0.00000 -0.00004 -0.00004 2.04261 R7 2.04209 -0.00005 0.00000 -0.00013 -0.00013 2.04196 R8 2.04524 -0.00006 0.00000 -0.00017 -0.00017 2.04506 R9 2.05365 0.00000 0.00000 0.00001 0.00001 2.05366 R10 2.06301 -0.00008 0.00000 -0.00022 -0.00022 2.06279 R11 2.06301 0.00007 0.00000 0.00020 0.00020 2.06321 A1 2.15915 -0.00050 0.00000 -0.00070 -0.00175 2.15741 A2 2.19972 0.00039 0.00000 0.00226 0.00120 2.20092 A3 1.92352 0.00019 0.00000 0.00160 0.00055 1.92407 A4 2.06161 -0.00013 0.00000 -0.00018 -0.00018 2.06142 A5 2.09576 0.00010 0.00000 0.00055 0.00055 2.09631 A6 2.00024 -0.00005 0.00000 -0.00018 -0.00018 2.00006 A7 2.18719 -0.00005 0.00000 -0.00036 -0.00036 2.18682 A8 2.08559 0.00001 0.00000 0.00006 0.00006 2.08565 A9 2.12698 -0.00001 0.00000 0.00004 0.00004 2.12702 A10 2.07062 -0.00001 0.00000 -0.00011 -0.00011 2.07051 A11 1.91035 -0.00000 0.00000 0.00010 0.00010 1.91044 A12 1.91795 -0.00043 0.00000 -0.00304 -0.00304 1.91490 A13 1.91795 0.00045 0.00000 0.00312 0.00312 1.92107 A14 1.92148 0.00011 0.00000 0.00006 0.00006 1.92154 A15 1.92148 -0.00012 0.00000 -0.00009 -0.00010 1.92139 A16 1.87443 -0.00002 0.00000 -0.00014 -0.00014 1.87428 D1 0.10472 -0.00218 0.00000 0.00000 0.00000 0.10472 D2 -3.07733 -0.00028 0.00000 0.08105 0.08094 -2.99639 D3 -0.02081 0.00106 0.00000 0.04354 0.04357 0.02276 D4 2.09129 0.00093 0.00000 0.04176 0.04178 2.13308 D5 -2.13291 0.00092 0.00000 0.04163 0.04165 -2.09126 D6 -3.12078 -0.00087 0.00000 -0.03975 -0.03978 3.12263 D7 -1.00868 -0.00100 0.00000 -0.04154 -0.04156 -1.05024 D8 1.05030 -0.00101 0.00000 -0.04166 -0.04169 1.00861 D9 3.14159 -0.00003 0.00000 -0.00148 -0.00148 3.14011 D10 0.00000 -0.00003 0.00000 -0.00169 -0.00169 -0.00169 D11 3.14159 0.00015 0.00000 0.00470 0.00470 -3.13689 D12 0.00000 0.00016 0.00000 0.00495 0.00495 0.00495 D13 -0.00000 0.00015 0.00000 0.00493 0.00493 0.00493 D14 3.14159 0.00016 0.00000 0.00518 0.00518 -3.13641 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.104043 0.001800 NO RMS Displacement 0.035238 0.001200 NO Predicted change in Energy=-1.158759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000290 -0.086004 -0.000062 2 6 0 -0.000519 -0.072737 1.200669 3 8 0 1.139771 -0.085399 1.959994 4 6 0 2.357116 0.012558 1.309763 5 6 0 3.482542 0.005965 2.004150 6 1 0 4.427577 0.087405 1.486572 7 1 0 3.487812 -0.079287 3.082975 8 1 0 2.287514 0.090219 0.233905 9 6 0 -1.212173 0.016415 2.084043 10 1 0 -2.107511 0.044971 1.468751 11 1 0 -1.244269 -0.845420 2.753191 12 1 0 -1.156606 0.911312 2.707026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200805 0.000000 3 O 2.267210 1.370035 0.000000 4 C 2.698145 2.361698 1.383591 0.000000 5 C 4.018881 3.575401 2.344967 1.322422 0.000000 6 H 4.673438 4.440205 3.326207 2.079344 1.080560 7 H 4.654887 3.963782 2.602771 2.105039 1.082201 8 H 2.305903 2.489234 2.080274 1.080901 2.137512 9 C 2.413306 1.502132 2.357413 3.652307 4.695406 10 H 2.572429 2.127237 3.286816 4.467574 5.615769 11 H 3.115452 2.134074 2.624964 3.973610 4.860931 12 H 3.108274 2.138691 2.612439 3.886688 4.778638 6 7 8 9 10 6 H 0.000000 7 H 1.859958 0.000000 8 H 2.479729 3.096231 0.000000 9 C 5.671753 4.805921 3.959326 0.000000 10 H 6.535250 5.824843 4.565428 1.086752 0.000000 11 H 5.885942 4.805029 4.437985 1.091581 1.785433 12 H 5.775069 4.763742 4.318852 1.091804 1.785523 11 12 11 H 0.000000 12 H 1.759523 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4006399 2.2332172 1.8272217 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1362326599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.10D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000594 -0.046627 -0.000137 Rot= 0.999996 0.002441 0.000078 -0.001283 Ang= 0.32 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574578179 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000063262 -0.001335661 0.000057641 2 6 0.000158390 0.005505622 -0.000327590 3 8 0.000047676 0.000939110 0.000290414 4 6 0.000003783 -0.001829026 -0.000087075 5 6 -0.000001808 -0.000028798 0.000005320 6 1 -0.000013757 0.000177818 0.000005497 7 1 0.000004233 -0.000130560 -0.000009481 8 1 -0.000002579 -0.000072160 -0.000008039 9 6 -0.000126670 -0.002797058 0.000080069 10 1 -0.000017738 -0.000295516 -0.000002789 11 1 -0.000569560 -0.000025697 0.000441044 12 1 0.000581291 -0.000108074 -0.000445010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505622 RMS 0.001125624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003089005 RMS 0.000729425 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 DE= 1.60D-04 DEPred=-1.16D-04 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.31D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.01904 0.02764 0.03043 0.03114 Eigenvalues --- 0.04336 0.07313 0.07457 0.13085 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16676 0.21099 Eigenvalues --- 0.23543 0.24929 0.31211 0.32820 0.34616 Eigenvalues --- 0.34659 0.35191 0.35736 0.35820 0.35989 Eigenvalues --- 0.46511 0.57619 0.64447 0.989421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.89650001D-06 EMin= 7.35604093D-03 Quartic linear search produced a step of -0.70741. Iteration 1 RMS(Cart)= 0.02475320 RMS(Int)= 0.00036330 Iteration 2 RMS(Cart)= 0.00061532 RMS(Int)= 0.00006097 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006097 Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000643 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26919 -0.00004 0.00009 -0.00013 -0.00003 2.26916 R2 2.58899 0.00015 -0.00018 0.00030 0.00012 2.58912 R3 2.83862 -0.00004 -0.00020 0.00016 -0.00004 2.83858 R4 2.61461 -0.00010 0.00009 -0.00016 -0.00008 2.61453 R5 2.49902 -0.00001 -0.00003 0.00002 -0.00000 2.49901 R6 2.04261 0.00000 0.00003 -0.00003 -0.00000 2.04260 R7 2.04196 -0.00000 0.00009 -0.00009 0.00000 2.04196 R8 2.04506 0.00000 0.00012 -0.00012 -0.00000 2.04506 R9 2.05366 0.00001 -0.00001 0.00001 0.00001 2.05367 R10 2.06279 0.00031 0.00016 0.00010 0.00026 2.06304 R11 2.06321 -0.00031 -0.00014 -0.00012 -0.00026 2.06295 A1 2.15741 -0.00004 0.00124 -0.00162 -0.00016 2.15724 A2 2.20092 0.00006 -0.00085 0.00121 0.00058 2.20150 A3 1.92407 0.00007 -0.00039 0.00041 0.00024 1.92431 A4 2.06142 -0.00001 0.00013 -0.00010 0.00003 2.06145 A5 2.09631 0.00001 -0.00039 0.00043 0.00004 2.09635 A6 2.00006 -0.00001 0.00013 -0.00013 0.00000 2.00006 A7 2.18682 0.00000 0.00026 -0.00031 -0.00005 2.18677 A8 2.08565 -0.00001 -0.00005 0.00002 -0.00003 2.08562 A9 2.12702 0.00001 -0.00003 0.00007 0.00004 2.12706 A10 2.07051 0.00001 0.00008 -0.00008 -0.00001 2.07050 A11 1.91044 -0.00000 -0.00007 0.00010 0.00004 1.91048 A12 1.91490 0.00114 0.00215 -0.00001 0.00214 1.91705 A13 1.92107 -0.00116 -0.00221 -0.00000 -0.00221 1.91886 A14 1.92154 -0.00041 -0.00004 -0.00043 -0.00047 1.92106 A15 1.92139 0.00043 0.00007 0.00044 0.00051 1.92189 A16 1.87428 0.00001 0.00010 -0.00010 0.00000 1.87429 D1 0.10472 -0.00082 -0.00000 0.00000 -0.00000 0.10472 D2 -2.99639 -0.00309 -0.05726 -0.00000 -0.05717 -3.05357 D3 0.02276 -0.00122 -0.03082 0.00422 -0.02663 -0.00387 D4 2.13308 -0.00101 -0.02956 0.00375 -0.02584 2.10723 D5 -2.09126 -0.00101 -0.02946 0.00362 -0.02588 -2.11714 D6 3.12263 0.00111 0.02814 0.00414 0.03231 -3.12825 D7 -1.05024 0.00132 0.02940 0.00367 0.03310 -1.01715 D8 1.00861 0.00132 0.02949 0.00354 0.03306 1.04167 D9 3.14011 -0.00001 0.00105 -0.00102 0.00003 3.14014 D10 -0.00169 0.00007 0.00120 -0.00034 0.00086 -0.00084 D11 -3.13689 0.00020 -0.00332 0.00539 0.00207 -3.13483 D12 0.00495 0.00016 -0.00350 0.00515 0.00165 0.00660 D13 0.00493 0.00011 -0.00349 0.00464 0.00115 0.00608 D14 -3.13641 0.00007 -0.00366 0.00439 0.00073 -3.13568 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.074263 0.001800 NO RMS Displacement 0.024721 0.001200 NO Predicted change in Energy=-3.517463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000675 -0.068659 0.000237 2 6 0 -0.000231 -0.033439 1.200508 3 8 0 1.139631 -0.052250 1.960468 4 6 0 2.358564 0.012410 1.309138 5 6 0 3.483634 -0.001292 2.003997 6 1 0 4.429938 0.056009 1.485505 7 1 0 3.487380 -0.068438 3.084106 8 1 0 2.290475 0.072452 0.232057 9 6 0 -1.213856 0.012677 2.084435 10 1 0 -2.109882 0.013514 1.469479 11 1 0 -1.218734 -0.850830 2.752400 12 1 0 -1.186052 0.907845 2.708645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200788 0.000000 3 O 2.267156 1.370102 0.000000 4 C 2.698043 2.361740 1.383550 0.000000 5 C 4.018780 3.575464 2.344960 1.322421 0.000000 6 H 4.673322 4.440228 3.326174 2.079326 1.080560 7 H 4.654821 3.963911 2.602835 2.105058 1.082200 8 H 2.305827 2.489266 2.080239 1.080900 2.137484 9 C 2.413624 1.502112 2.357644 3.655581 4.698199 10 H 2.572912 2.127247 3.287055 4.471323 5.619017 11 H 3.110168 2.135707 2.612809 3.952879 4.836743 12 H 3.114058 2.136976 2.624948 3.914681 4.809264 6 7 8 9 10 6 H 0.000000 7 H 1.859954 0.000000 8 H 2.479658 3.096225 0.000000 9 C 5.675650 4.807030 3.964242 0.000000 10 H 6.539978 5.826069 4.571415 1.086755 0.000000 11 H 5.859597 4.782224 4.418045 1.091716 1.785252 12 H 5.810425 4.789056 4.349438 1.091667 1.785728 11 12 11 H 0.000000 12 H 1.759522 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4136375 2.2321435 1.8257152 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1209553497 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.00D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000862 -0.012460 0.000085 Rot= 1.000000 0.000558 0.000065 -0.000284 Ang= 0.07 deg. B after Tr= 0.000357 0.034142 0.000399 Rot= 0.999998 -0.001879 -0.000014 0.000999 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574773840 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000051122 0.001538722 -0.000032104 2 6 -0.000037876 -0.002828644 -0.000056466 3 8 0.000018532 0.002472616 0.000198445 4 6 -0.000019665 -0.001074359 -0.000057359 5 6 -0.000010064 -0.000040587 0.000004992 6 1 -0.000003775 -0.000018459 -0.000006621 7 1 -0.000002175 0.000001065 0.000003873 8 1 0.000002619 -0.000042859 -0.000003087 9 6 0.000077711 -0.000018087 -0.000024105 10 1 0.000005261 -0.000020216 -0.000010748 11 1 0.000013892 0.000014632 0.000016601 12 1 0.000006662 0.000016176 -0.000033421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828644 RMS 0.000701235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747909 RMS 0.000349798 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-04 DEPred=-3.52D-05 R= 5.56D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 2.5227D-01 2.7768D-01 Trust test= 5.56D+00 RLast= 9.26D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00719 0.01906 0.02762 0.03063 0.03114 Eigenvalues --- 0.04363 0.07315 0.07454 0.13079 0.16000 Eigenvalues --- 0.16000 0.16001 0.16017 0.16638 0.21089 Eigenvalues --- 0.23535 0.25208 0.31332 0.32779 0.34616 Eigenvalues --- 0.34658 0.35191 0.35737 0.35820 0.35990 Eigenvalues --- 0.46494 0.57622 0.64449 0.989431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.09437158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00552 -0.00552 Iteration 1 RMS(Cart)= 0.00211452 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26916 -0.00001 -0.00000 -0.00004 -0.00005 2.26911 R2 2.58912 0.00005 0.00000 0.00009 0.00009 2.58920 R3 2.83858 -0.00011 -0.00000 -0.00037 -0.00037 2.83821 R4 2.61453 -0.00006 -0.00000 -0.00015 -0.00015 2.61438 R5 2.49901 -0.00001 -0.00000 -0.00003 -0.00003 2.49898 R6 2.04260 0.00000 -0.00000 -0.00000 -0.00000 2.04260 R7 2.04196 -0.00000 0.00000 0.00001 0.00001 2.04197 R8 2.04506 0.00000 -0.00000 0.00001 0.00001 2.04507 R9 2.05367 0.00000 0.00000 -0.00000 -0.00000 2.05367 R10 2.06304 -0.00000 0.00000 -0.00000 0.00000 2.06304 R11 2.06295 -0.00001 -0.00000 -0.00002 -0.00002 2.06293 A1 2.15724 0.00017 -0.00000 0.00065 0.00065 2.15789 A2 2.20150 -0.00005 0.00000 -0.00017 -0.00017 2.20133 A3 1.92431 -0.00011 0.00000 -0.00047 -0.00048 1.92383 A4 2.06145 -0.00002 0.00000 -0.00015 -0.00015 2.06130 A5 2.09635 -0.00002 0.00000 -0.00005 -0.00005 2.09630 A6 2.00006 0.00001 0.00000 0.00007 0.00007 2.00013 A7 2.18677 0.00001 -0.00000 -0.00002 -0.00002 2.18675 A8 2.08562 -0.00001 -0.00000 -0.00005 -0.00005 2.08557 A9 2.12706 0.00000 0.00000 0.00003 0.00003 2.12709 A10 2.07050 0.00001 -0.00000 0.00002 0.00002 2.07053 A11 1.91048 -0.00001 0.00000 -0.00004 -0.00004 1.91043 A12 1.91705 0.00001 0.00001 0.00006 0.00008 1.91712 A13 1.91886 -0.00004 -0.00001 -0.00026 -0.00027 1.91859 A14 1.92106 0.00001 -0.00000 0.00010 0.00010 1.92116 A15 1.92189 0.00002 0.00000 0.00005 0.00005 1.92195 A16 1.87429 0.00001 0.00000 0.00009 0.00009 1.87437 D1 0.10472 -0.00175 -0.00000 0.00000 0.00000 0.10472 D2 -3.05357 -0.00107 -0.00032 0.00042 0.00011 -3.05346 D3 -0.00387 0.00037 -0.00015 0.00346 0.00332 -0.00055 D4 2.10723 0.00038 -0.00014 0.00360 0.00345 2.11069 D5 -2.11714 0.00038 -0.00014 0.00359 0.00345 -2.11369 D6 -3.12825 -0.00033 0.00018 0.00302 0.00320 -3.12505 D7 -1.01715 -0.00032 0.00018 0.00315 0.00334 -1.01381 D8 1.04167 -0.00032 0.00018 0.00314 0.00333 1.04500 D9 3.14014 0.00005 0.00000 0.00225 0.00225 -3.14080 D10 -0.00084 -0.00001 0.00000 -0.00021 -0.00021 -0.00104 D11 -3.13483 -0.00005 0.00001 -0.00180 -0.00179 -3.13661 D12 0.00660 -0.00004 0.00001 -0.00132 -0.00131 0.00529 D13 0.00608 0.00002 0.00001 0.00094 0.00095 0.00703 D14 -3.13568 0.00004 0.00000 0.00142 0.00142 -3.13426 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007039 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-5.434669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000154 -0.067703 -0.000021 2 6 0 -0.000262 -0.032938 1.200240 3 8 0 1.139478 -0.051474 1.960474 4 6 0 2.358359 0.014005 1.309298 5 6 0 3.483388 -0.001967 2.004142 6 1 0 4.429757 0.054325 1.485648 7 1 0 3.487071 -0.070435 3.084171 8 1 0 2.290405 0.074192 0.232218 9 6 0 -1.213522 0.012426 2.084372 10 1 0 -2.109735 0.009790 1.469693 11 1 0 -1.216185 -0.849447 2.754456 12 1 0 -1.187366 0.909228 2.706286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200764 0.000000 3 O 2.267567 1.370148 0.000000 4 C 2.698541 2.361607 1.383470 0.000000 5 C 4.019193 3.575338 2.344840 1.322405 0.000000 6 H 4.673701 4.440061 3.326047 2.079282 1.080564 7 H 4.655195 3.963849 2.602739 2.105065 1.082203 8 H 2.306365 2.489116 2.080215 1.080899 2.137458 9 C 2.413322 1.501915 2.357126 3.655007 4.697618 10 H 2.572488 2.127042 3.286640 4.470974 5.618612 11 H 3.110908 2.135590 2.610807 3.951126 4.833962 12 H 3.112666 2.136602 2.625525 3.914737 4.810325 6 7 8 9 10 6 H 0.000000 7 H 1.859972 0.000000 8 H 2.479578 3.096218 0.000000 9 C 5.675105 4.806458 3.963811 0.000000 10 H 6.539663 5.825566 4.571294 1.086754 0.000000 11 H 5.856905 4.778723 4.417122 1.091716 1.785311 12 H 5.811444 4.790918 4.348929 1.091657 1.785754 11 12 11 H 0.000000 12 H 1.759570 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4129291 2.2323960 1.8258588 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1275657649 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.01D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000206 0.001705 -0.000076 Rot= 1.000000 -0.000179 0.000003 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574774506 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000081207 0.001535117 -0.000035817 2 6 -0.000106229 -0.002818400 0.000028891 3 8 0.000010743 0.002542310 0.000069831 4 6 0.000028442 -0.001290835 -0.000067215 5 6 0.000025565 -0.000012104 -0.000002184 6 1 -0.000002364 0.000025372 0.000003033 7 1 -0.000003649 -0.000000614 0.000000186 8 1 -0.000002245 0.000021402 -0.000005707 9 6 -0.000018036 -0.000055885 0.000001768 10 1 -0.000007289 -0.000002420 0.000003756 11 1 0.000006873 0.000030284 0.000021898 12 1 -0.000013017 0.000025773 -0.000018440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818400 RMS 0.000716240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750648 RMS 0.000347910 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.66D-07 DEPred=-5.43D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.01D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00297 0.01884 0.02968 0.03095 0.04126 Eigenvalues --- 0.04364 0.07316 0.07450 0.13098 0.15999 Eigenvalues --- 0.16000 0.16008 0.16115 0.16551 0.21078 Eigenvalues --- 0.23615 0.28098 0.32658 0.34362 0.34617 Eigenvalues --- 0.35189 0.35454 0.35745 0.35827 0.36148 Eigenvalues --- 0.46792 0.57557 0.64444 0.989531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.89452574D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.78956 -1.78744 -0.00213 Iteration 1 RMS(Cart)= 0.00362547 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26911 -0.00001 -0.00008 0.00003 -0.00005 2.26907 R2 2.58920 0.00003 0.00016 -0.00000 0.00016 2.58936 R3 2.83821 0.00003 -0.00067 0.00048 -0.00019 2.83802 R4 2.61438 0.00001 -0.00027 0.00018 -0.00009 2.61429 R5 2.49898 0.00002 -0.00005 0.00007 0.00001 2.49900 R6 2.04260 0.00001 -0.00000 0.00003 0.00002 2.04263 R7 2.04197 -0.00000 0.00001 -0.00002 -0.00001 2.04196 R8 2.04507 0.00000 0.00001 -0.00001 0.00000 2.04507 R9 2.05367 0.00000 -0.00000 0.00002 0.00001 2.05368 R10 2.06304 -0.00001 0.00000 -0.00004 -0.00004 2.06301 R11 2.06293 0.00001 -0.00003 0.00005 0.00002 2.06295 A1 2.15789 -0.00006 0.00116 -0.00091 0.00024 2.15813 A2 2.20133 0.00003 -0.00030 0.00025 -0.00005 2.20129 A3 1.92383 0.00004 -0.00085 0.00067 -0.00019 1.92364 A4 2.06130 0.00001 -0.00026 0.00017 -0.00009 2.06121 A5 2.09630 0.00001 -0.00010 0.00013 0.00003 2.09633 A6 2.00013 -0.00001 0.00013 -0.00012 0.00001 2.00014 A7 2.18675 -0.00000 -0.00003 -0.00000 -0.00004 2.18671 A8 2.08557 0.00000 -0.00010 0.00008 -0.00002 2.08555 A9 2.12709 -0.00001 0.00006 -0.00008 -0.00002 2.12707 A10 2.07053 0.00000 0.00004 -0.00000 0.00004 2.07056 A11 1.91043 0.00001 -0.00008 0.00011 0.00003 1.91047 A12 1.91712 0.00002 0.00014 0.00019 0.00033 1.91746 A13 1.91859 -0.00002 -0.00049 0.00005 -0.00043 1.91815 A14 1.92116 0.00000 0.00017 0.00004 0.00021 1.92137 A15 1.92195 -0.00001 0.00010 -0.00027 -0.00017 1.92178 A16 1.87437 -0.00001 0.00016 -0.00014 0.00002 1.87439 D1 0.10472 -0.00175 0.00000 0.00000 0.00000 0.10472 D2 -3.05346 -0.00107 0.00007 0.00038 0.00045 -3.05301 D3 -0.00055 0.00036 0.00588 0.00104 0.00691 0.00636 D4 2.11069 0.00038 0.00613 0.00128 0.00741 2.11810 D5 -2.11369 0.00038 0.00611 0.00126 0.00737 -2.10632 D6 -3.12505 -0.00034 0.00579 0.00066 0.00645 -3.11860 D7 -1.01381 -0.00032 0.00604 0.00090 0.00694 -1.00687 D8 1.04500 -0.00032 0.00602 0.00088 0.00690 1.05190 D9 -3.14080 -0.00001 0.00403 -0.00249 0.00153 -3.13926 D10 -0.00104 0.00002 -0.00037 0.00141 0.00104 0.00000 D11 -3.13661 0.00004 -0.00319 0.00367 0.00048 -3.13614 D12 0.00529 0.00002 -0.00234 0.00227 -0.00008 0.00521 D13 0.00703 0.00000 0.00170 -0.00068 0.00102 0.00805 D14 -3.13426 -0.00002 0.00255 -0.00208 0.00047 -3.13379 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011787 0.001800 NO RMS Displacement 0.003626 0.001200 NO Predicted change in Energy=-4.908721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000021 -0.065685 -0.000176 2 6 0 -0.000299 -0.032430 1.200102 3 8 0 1.139422 -0.051681 1.960494 4 6 0 2.358266 0.014867 1.309459 5 6 0 3.483343 -0.003479 2.004180 6 1 0 4.429679 0.054128 1.485779 7 1 0 3.487046 -0.074681 3.084034 8 1 0 2.290317 0.077408 0.232501 9 6 0 -1.213412 0.012208 2.084303 10 1 0 -2.109795 0.003552 1.469913 11 1 0 -1.212723 -0.846360 2.758590 12 1 0 -1.190283 0.912154 2.701797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200738 0.000000 3 O 2.267764 1.370231 0.000000 4 C 2.698731 2.361573 1.383422 0.000000 5 C 4.019345 3.575352 2.344823 1.322411 0.000000 6 H 4.673827 4.440024 3.326009 2.079274 1.080560 7 H 4.655327 3.963908 2.602731 2.105060 1.082205 8 H 2.306570 2.489024 2.080189 1.080911 2.137452 9 C 2.413180 1.501815 2.356956 3.654761 4.697465 10 H 2.572373 2.126985 3.286508 4.470956 5.618602 11 H 3.113019 2.135729 2.607884 3.948880 4.830385 12 H 3.110233 2.136209 2.627934 3.916112 4.813297 6 7 8 9 10 6 H 0.000000 7 H 1.859992 0.000000 8 H 2.479539 3.096213 0.000000 9 C 5.674898 4.806383 3.963527 0.000000 10 H 6.539689 5.825473 4.571393 1.086762 0.000000 11 H 5.853855 4.773807 4.416533 1.091697 1.785435 12 H 5.813680 4.795556 4.348425 1.091667 1.785664 11 12 11 H 0.000000 12 H 1.759574 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4128600 2.2324415 1.8259023 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1292344329 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.01D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000043 0.002902 -0.000030 Rot= 1.000000 -0.000400 0.000006 0.000073 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574775375 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000135310 0.001524571 -0.000050569 2 6 -0.000104489 -0.002803784 0.000082023 3 8 -0.000022561 0.002528290 0.000008895 4 6 0.000060240 -0.001326269 -0.000082488 5 6 0.000018979 0.000026791 -0.000004024 6 1 0.000001582 0.000006034 0.000003918 7 1 -0.000001248 0.000001841 -0.000000947 8 1 -0.000001867 0.000042799 0.000000562 9 6 -0.000062843 -0.000101415 0.000020301 10 1 -0.000005588 0.000019199 0.000009092 11 1 0.000007709 0.000042291 0.000021219 12 1 -0.000025224 0.000039652 -0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803784 RMS 0.000715095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744422 RMS 0.000348041 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.69D-07 DEPred=-4.91D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.73D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00056 0.01894 0.03092 0.03251 0.04043 Eigenvalues --- 0.04395 0.07316 0.07488 0.13127 0.15999 Eigenvalues --- 0.16000 0.16018 0.16153 0.16573 0.21085 Eigenvalues --- 0.23602 0.29013 0.32607 0.34528 0.34617 Eigenvalues --- 0.35189 0.35736 0.35820 0.35991 0.43436 Eigenvalues --- 0.53624 0.59806 0.64839 0.989581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.04989482D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.68436 -0.31675 0.00111 Iteration 1 RMS(Cart)= 0.01651258 RMS(Int)= 0.00019674 Iteration 2 RMS(Cart)= 0.00020649 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000075 Iteration 1 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 2.26907 0.00001 -0.00011 -0.00002 -0.00013 2.26894 R2 2.58936 -0.00001 0.00034 0.00017 0.00051 2.58987 R3 2.83802 0.00009 -0.00049 0.00016 -0.00034 2.83768 R4 2.61429 0.00005 -0.00023 0.00003 -0.00020 2.61409 R5 2.49900 0.00002 0.00001 0.00004 0.00005 2.49905 R6 2.04263 0.00000 0.00005 0.00002 0.00007 2.04269 R7 2.04196 -0.00000 -0.00001 -0.00002 -0.00003 2.04193 R8 2.04507 -0.00000 0.00001 -0.00000 0.00001 2.04508 R9 2.05368 -0.00000 0.00003 0.00001 0.00004 2.05372 R10 2.06301 -0.00002 -0.00007 -0.00019 -0.00026 2.06275 R11 2.06295 0.00003 0.00003 0.00020 0.00024 2.06319 A1 2.15813 -0.00015 0.00068 -0.00042 0.00026 2.15839 A2 2.20129 0.00006 -0.00015 0.00021 0.00006 2.20135 A3 1.92364 0.00010 -0.00052 0.00023 -0.00029 1.92335 A4 2.06121 0.00002 -0.00023 0.00003 -0.00020 2.06101 A5 2.09633 0.00001 0.00004 0.00008 0.00012 2.09644 A6 2.00014 -0.00001 0.00004 -0.00003 0.00001 2.00016 A7 2.18671 -0.00001 -0.00009 -0.00005 -0.00014 2.18658 A8 2.08555 0.00001 -0.00005 0.00002 -0.00003 2.08552 A9 2.12707 -0.00000 -0.00003 -0.00007 -0.00010 2.12697 A10 2.07056 -0.00000 0.00008 0.00005 0.00013 2.07069 A11 1.91047 0.00001 0.00005 0.00005 0.00010 1.91057 A12 1.91746 0.00003 0.00069 0.00114 0.00183 1.91929 A13 1.91815 -0.00001 -0.00095 -0.00101 -0.00196 1.91619 A14 1.92137 0.00001 0.00046 0.00087 0.00133 1.92270 A15 1.92178 -0.00003 -0.00032 -0.00097 -0.00129 1.92049 A16 1.87439 -0.00001 0.00006 -0.00008 -0.00002 1.87437 D1 0.10472 -0.00174 0.00000 0.00000 0.00000 0.10472 D2 -3.05301 -0.00106 0.00100 0.00124 0.00224 -3.05077 D3 0.00636 0.00035 0.01490 0.01671 0.03161 0.03797 D4 2.11810 0.00038 0.01594 0.01853 0.03447 2.15257 D5 -2.10632 0.00038 0.01586 0.01852 0.03437 -2.07195 D6 -3.11860 -0.00035 0.01387 0.01544 0.02931 -3.08930 D7 -1.00687 -0.00032 0.01490 0.01727 0.03217 -0.97470 D8 1.05190 -0.00032 0.01482 0.01725 0.03207 1.08397 D9 -3.13926 -0.00002 0.00377 0.00246 0.00624 -3.13303 D10 0.00000 0.00002 0.00202 0.00248 0.00450 0.00450 D11 -3.13614 0.00003 0.00038 0.00006 0.00045 -3.13569 D12 0.00521 0.00002 -0.00057 0.00036 -0.00021 0.00499 D13 0.00805 -0.00002 0.00234 0.00004 0.00238 0.01043 D14 -3.13379 -0.00003 0.00138 0.00034 0.00172 -3.13207 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.053562 0.001800 NO RMS Displacement 0.016512 0.001200 NO Predicted change in Energy=-2.017887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000063 -0.056012 -0.000589 2 6 0 -0.000397 -0.030179 1.199803 3 8 0 1.139352 -0.053022 1.960540 4 6 0 2.358088 0.018734 1.310085 5 6 0 3.483383 -0.009893 2.004160 6 1 0 4.429615 0.052340 1.486141 7 1 0 3.487197 -0.093496 3.083129 8 1 0 2.290079 0.092266 0.233790 9 6 0 -1.213318 0.010964 2.084133 10 1 0 -2.109939 -0.024791 1.471036 11 1 0 -1.197817 -0.831906 2.777555 12 1 0 -1.204636 0.924995 2.681192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200670 0.000000 3 O 2.268106 1.370500 0.000000 4 C 2.698950 2.361569 1.383315 0.000000 5 C 4.019396 3.575489 2.344834 1.322440 0.000000 6 H 4.673773 4.440023 3.325957 2.079266 1.080543 7 H 4.655288 3.964118 2.602733 2.105034 1.082210 8 H 2.306875 2.488866 2.080132 1.080946 2.137433 9 C 2.412993 1.501636 2.356783 3.654334 4.697428 10 H 2.572592 2.126914 3.286077 4.471137 5.618692 11 H 3.123252 2.136792 2.595483 3.939736 4.815338 12 H 3.099245 2.134728 2.640101 3.923551 4.828034 6 7 8 9 10 6 H 0.000000 7 H 1.860052 0.000000 8 H 2.479434 3.096180 0.000000 9 C 5.674681 4.806636 3.962849 0.000000 10 H 6.540027 5.825075 4.572159 1.086782 0.000000 11 H 5.841030 4.752681 4.414776 1.091560 1.786167 12 H 5.825329 4.817901 4.346982 1.091791 1.784978 11 12 11 H 0.000000 12 H 1.759554 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4131123 2.2324150 1.8259683 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1297749569 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.02D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000101 0.013679 -0.000007 Rot= 0.999998 -0.001913 0.000025 0.000305 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574777685 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000198713 0.001477110 -0.000083556 2 6 -0.000016540 -0.002726011 0.000207086 3 8 -0.000141051 0.002494898 -0.000095261 4 6 0.000133216 -0.001452629 -0.000135128 5 6 -0.000023993 0.000100984 -0.000004648 6 1 0.000014882 -0.000011769 0.000005313 7 1 0.000009056 0.000014270 -0.000002756 8 1 -0.000000319 0.000103284 0.000021091 9 6 -0.000133994 -0.000205942 0.000062819 10 1 -0.000004433 0.000073794 0.000015759 11 1 0.000011995 0.000062067 0.000001499 12 1 -0.000047530 0.000069944 0.000007782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726011 RMS 0.000711143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713927 RMS 0.000347879 Search for a local minimum. Step number 6 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.31D-06 DEPred=-2.02D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 4.2426D-01 2.3954D-01 Trust test= 1.14D+00 RLast= 7.98D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 1 -1 0 Eigenvalues --- 0.00044 0.01915 0.03103 0.03356 0.04179 Eigenvalues --- 0.04368 0.07311 0.07618 0.13135 0.16000 Eigenvalues --- 0.16001 0.16020 0.16152 0.16580 0.21118 Eigenvalues --- 0.23601 0.28997 0.32598 0.34514 0.34619 Eigenvalues --- 0.35190 0.35737 0.35820 0.35998 0.43103 Eigenvalues --- 0.53724 0.60846 0.66075 0.989831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.03615331D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.39656 -0.39656 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00610773 RMS(Int)= 0.00002727 Iteration 2 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26894 0.00005 -0.00005 0.00007 0.00002 2.26895 R2 2.58987 -0.00014 0.00020 -0.00022 -0.00002 2.58985 R3 2.83768 0.00019 -0.00013 0.00021 0.00008 2.83776 R4 2.61409 0.00011 -0.00008 0.00011 0.00003 2.61412 R5 2.49905 -0.00000 0.00002 -0.00002 -0.00000 2.49905 R6 2.04269 -0.00001 0.00003 -0.00004 -0.00001 2.04268 R7 2.04193 0.00001 -0.00001 0.00001 0.00000 2.04193 R8 2.04508 -0.00000 0.00000 -0.00001 -0.00000 2.04508 R9 2.05372 -0.00001 0.00001 -0.00001 0.00001 2.05373 R10 2.06275 -0.00005 -0.00010 -0.00009 -0.00019 2.06256 R11 2.06319 0.00006 0.00009 0.00010 0.00019 2.06338 A1 2.15839 -0.00026 0.00010 -0.00024 -0.00014 2.15825 A2 2.20135 0.00009 0.00002 0.00001 0.00004 2.20138 A3 1.92335 0.00018 -0.00012 0.00023 0.00012 1.92347 A4 2.06101 0.00004 -0.00008 0.00009 0.00001 2.06102 A5 2.09644 0.00001 0.00005 -0.00006 -0.00002 2.09643 A6 2.00016 -0.00000 0.00001 0.00001 0.00002 2.00017 A7 2.18658 -0.00001 -0.00005 0.00006 0.00000 2.18658 A8 2.08552 0.00001 -0.00001 0.00002 0.00001 2.08553 A9 2.12697 0.00000 -0.00004 0.00003 -0.00001 2.12697 A10 2.07069 -0.00001 0.00005 -0.00005 -0.00000 2.07069 A11 1.91057 0.00002 0.00004 -0.00004 -0.00001 1.91056 A12 1.91929 0.00003 0.00073 0.00014 0.00087 1.92016 A13 1.91619 0.00001 -0.00078 -0.00005 -0.00083 1.91536 A14 1.92270 0.00003 0.00053 0.00028 0.00080 1.92350 A15 1.92049 -0.00007 -0.00051 -0.00038 -0.00089 1.91960 A16 1.87437 -0.00001 -0.00001 0.00006 0.00005 1.87443 D1 0.10472 -0.00171 0.00000 0.00000 -0.00000 0.10472 D2 -3.05077 -0.00104 0.00089 0.00024 0.00113 -3.04964 D3 0.03797 0.00031 0.01254 -0.00011 0.01243 0.05040 D4 2.15257 0.00037 0.01367 0.00030 0.01397 2.16654 D5 -2.07195 0.00037 0.01363 0.00042 0.01405 -2.05789 D6 -3.08930 -0.00038 0.01162 -0.00036 0.01127 -3.07803 D7 -0.97470 -0.00032 0.01276 0.00005 0.01281 -0.96189 D8 1.08397 -0.00032 0.01272 0.00017 0.01289 1.09686 D9 -3.13303 -0.00008 0.00247 -0.00205 0.00042 -3.13261 D10 0.00450 0.00003 0.00179 -0.00025 0.00153 0.00603 D11 -3.13569 0.00005 0.00018 0.00057 0.00075 -3.13494 D12 0.00499 0.00005 -0.00008 0.00074 0.00066 0.00566 D13 0.01043 -0.00007 0.00094 -0.00144 -0.00049 0.00993 D14 -3.13207 -0.00008 0.00068 -0.00126 -0.00058 -3.13265 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.019258 0.001800 NO RMS Displacement 0.006108 0.001200 NO Predicted change in Energy=-5.165764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000078 -0.051594 -0.000665 2 6 0 -0.000383 -0.029509 1.199810 3 8 0 1.139386 -0.054696 1.960427 4 6 0 2.358122 0.019129 1.310164 5 6 0 3.483429 -0.012115 2.004103 6 1 0 4.429646 0.052467 1.486344 7 1 0 3.487264 -0.100096 3.082723 8 1 0 2.290072 0.097526 0.234222 9 6 0 -1.213370 0.010424 2.084174 10 1 0 -2.109891 -0.034982 1.471566 11 1 0 -1.192661 -0.826262 2.784754 12 1 0 -1.210150 0.929709 2.673355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200678 0.000000 3 O 2.268020 1.370492 0.000000 4 C 2.698823 2.361586 1.383333 0.000000 5 C 4.019252 3.575491 2.344836 1.322438 0.000000 6 H 4.673660 4.440043 3.325966 2.079270 1.080543 7 H 4.655115 3.964092 2.602717 2.105027 1.082209 8 H 2.306833 2.488911 2.080153 1.080939 2.137428 9 C 2.413060 1.501676 2.356907 3.654411 4.697535 10 H 2.572880 2.126948 3.285906 4.471255 5.618660 11 H 3.127507 2.137379 2.590998 3.936643 4.810204 12 H 3.094833 2.134238 2.645305 3.926832 4.833695 6 7 8 9 10 6 H 0.000000 7 H 1.860050 0.000000 8 H 2.479439 3.096172 0.000000 9 C 5.674751 4.806794 3.962829 0.000000 10 H 6.540139 5.824793 4.572554 1.086785 0.000000 11 H 5.836811 4.745292 4.414524 1.091460 1.786589 12 H 5.829738 4.826362 4.346660 1.091892 1.784506 11 12 11 H 0.000000 12 H 1.759588 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4132421 2.2323692 1.8259728 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1287531978 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.02D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000081 0.005764 0.000016 Rot= 1.000000 -0.000876 0.000002 0.000143 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574778477 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000168412 0.001451611 -0.000070922 2 6 0.000002700 -0.002680864 0.000181203 3 8 -0.000142807 0.002441086 -0.000066967 4 6 0.000121247 -0.001350286 -0.000126563 5 6 -0.000023835 0.000085475 -0.000004140 6 1 0.000014692 -0.000024407 0.000003766 7 1 0.000009347 0.000014881 -0.000001958 8 1 -0.000000956 0.000069942 0.000015727 9 6 -0.000112388 -0.000168947 0.000051947 10 1 -0.000006054 0.000060862 0.000013780 11 1 0.000006696 0.000046872 -0.000001855 12 1 -0.000037053 0.000053775 0.000005983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680864 RMS 0.000692554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698596 RMS 0.000342487 Search for a local minimum. Step number 7 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.92D-07 DEPred=-5.17D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.18D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 1 -1 0 Eigenvalues --- 0.00039 0.01917 0.03117 0.03227 0.03949 Eigenvalues --- 0.04407 0.07263 0.07324 0.13117 0.16000 Eigenvalues --- 0.16003 0.16020 0.16131 0.16560 0.21090 Eigenvalues --- 0.23617 0.28581 0.32617 0.34506 0.34611 Eigenvalues --- 0.35187 0.35737 0.35820 0.35986 0.39115 Eigenvalues --- 0.48239 0.57951 0.64544 0.989611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.03039558D-06. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 2.54111 -1.75653 0.21542 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00557580 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26895 0.00004 0.00005 0.00005 0.00010 2.26905 R2 2.58985 -0.00014 -0.00013 -0.00018 -0.00031 2.58954 R3 2.83776 0.00016 0.00019 0.00021 0.00041 2.83816 R4 2.61412 0.00009 0.00010 0.00013 0.00022 2.61434 R5 2.49905 -0.00000 -0.00002 0.00001 -0.00001 2.49904 R6 2.04268 -0.00001 -0.00004 0.00000 -0.00003 2.04264 R7 2.04193 0.00001 0.00001 0.00001 0.00002 2.04195 R8 2.04508 -0.00000 -0.00000 -0.00000 -0.00001 2.04507 R9 2.05373 -0.00001 0.00000 0.00001 0.00001 2.05374 R10 2.06256 -0.00004 -0.00024 -0.00004 -0.00028 2.06228 R11 2.06338 0.00005 0.00024 0.00004 0.00028 2.06366 A1 2.15825 -0.00022 -0.00027 -0.00027 -0.00054 2.15771 A2 2.20138 0.00007 0.00004 -0.00003 0.00002 2.20140 A3 1.92347 0.00015 0.00024 0.00029 0.00054 1.92401 A4 2.06102 0.00003 0.00006 0.00009 0.00015 2.06117 A5 2.09643 0.00001 -0.00005 0.00001 -0.00004 2.09639 A6 2.00017 -0.00001 0.00002 -0.00006 -0.00003 2.00014 A7 2.18658 -0.00000 0.00004 0.00004 0.00008 2.18666 A8 2.08553 0.00001 0.00002 0.00004 0.00006 2.08559 A9 2.12697 0.00001 0.00001 0.00001 0.00002 2.12698 A10 2.07069 -0.00001 -0.00003 -0.00005 -0.00008 2.07061 A11 1.91056 0.00002 -0.00003 0.00004 0.00001 1.91057 A12 1.92016 0.00002 0.00094 0.00010 0.00105 1.92121 A13 1.91536 0.00001 -0.00086 -0.00002 -0.00088 1.91448 A14 1.92350 0.00002 0.00095 0.00009 0.00104 1.92455 A15 1.91960 -0.00005 -0.00110 -0.00022 -0.00132 1.91828 A16 1.87443 -0.00001 0.00008 0.00001 0.00009 1.87452 D1 0.10472 -0.00170 -0.00000 0.00000 -0.00000 0.10472 D2 -3.04964 -0.00104 0.00126 -0.00027 0.00099 -3.04865 D3 0.05040 0.00031 0.01234 -0.00024 0.01210 0.06249 D4 2.16654 0.00035 0.01410 -0.00005 0.01405 2.18059 D5 -2.05789 0.00036 0.01425 0.00001 0.01426 -2.04363 D6 -3.07803 -0.00037 0.01105 0.00003 0.01108 -3.06696 D7 -0.96189 -0.00032 0.01281 0.00023 0.01304 -0.94886 D8 1.09686 -0.00032 0.01296 0.00029 0.01325 1.11011 D9 -3.13261 -0.00007 -0.00070 -0.00108 -0.00177 -3.13438 D10 0.00603 0.00001 0.00139 -0.00152 -0.00013 0.00591 D11 -3.13494 0.00002 0.00105 -0.00115 -0.00010 -3.13504 D12 0.00566 0.00003 0.00106 -0.00057 0.00050 0.00615 D13 0.00993 -0.00006 -0.00127 -0.00066 -0.00194 0.00800 D14 -3.13265 -0.00005 -0.00126 -0.00008 -0.00134 -3.13400 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.017493 0.001800 NO RMS Displacement 0.005576 0.001200 NO Predicted change in Energy=-4.987572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000538 -0.045862 -0.000552 2 6 0 -0.000281 -0.028575 1.200053 3 8 0 1.139524 -0.057270 1.960197 4 6 0 2.358334 0.018677 1.310066 5 6 0 3.483621 -0.013800 2.003973 6 1 0 4.429874 0.052355 1.486461 7 1 0 3.487475 -0.104883 3.082332 8 1 0 2.290184 0.101301 0.234465 9 6 0 -1.213651 0.009702 2.084330 10 1 0 -2.109909 -0.044239 1.472018 11 1 0 -1.188281 -0.821192 2.791392 12 1 0 -1.215886 0.933785 2.666241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200730 0.000000 3 O 2.267588 1.370327 0.000000 4 C 2.698349 2.361652 1.383451 0.000000 5 C 4.018833 3.575483 2.344909 1.322435 0.000000 6 H 4.673315 4.440141 3.326086 2.079309 1.080551 7 H 4.654717 3.963993 2.602754 2.105031 1.082205 8 H 2.306375 2.489067 2.080220 1.080920 2.137452 9 C 2.413312 1.501892 2.357398 3.654948 4.698019 10 H 2.573412 2.127144 3.285925 4.471620 5.618851 11 H 3.131992 2.138211 2.587110 3.934233 4.806099 12 H 3.090498 2.133903 2.651159 3.930863 4.839616 6 7 8 9 10 6 H 0.000000 7 H 1.860012 0.000000 8 H 2.479549 3.096186 0.000000 9 C 5.675266 4.807258 3.963237 0.000000 10 H 6.540512 5.824732 4.573132 1.086790 0.000000 11 H 5.833489 4.739245 4.414588 1.091314 1.787120 12 H 5.834673 4.834623 4.347309 1.092042 1.783809 11 12 11 H 0.000000 12 H 1.759651 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4141100 2.2321640 1.8258817 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1241863489 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.02D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000200 0.007158 0.000101 Rot= 0.999999 -0.001107 -0.000005 0.000158 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574779134 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000053802 0.001437285 -0.000038265 2 6 -0.000002583 -0.002667392 0.000043624 3 8 -0.000078804 0.002410668 0.000081527 4 6 0.000056039 -0.001204768 -0.000100599 5 6 -0.000026465 0.000023865 -0.000000914 6 1 0.000005308 -0.000006481 -0.000000147 7 1 0.000005827 0.000005693 0.000000478 8 1 0.000000083 0.000006509 0.000006370 9 6 -0.000014034 -0.000037936 0.000006212 10 1 0.000003165 0.000013311 0.000001907 11 1 0.000002571 0.000007372 -0.000000906 12 1 -0.000004910 0.000011873 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667392 RMS 0.000676583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686644 RMS 0.000334974 Search for a local minimum. Step number 8 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.58D-07 DEPred=-4.99D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.21D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00040 0.01641 0.02927 0.03126 0.04022 Eigenvalues --- 0.04396 0.07006 0.07306 0.13091 0.15980 Eigenvalues --- 0.16001 0.16021 0.16119 0.16550 0.20965 Eigenvalues --- 0.23543 0.28179 0.32459 0.34489 0.34597 Eigenvalues --- 0.35166 0.35704 0.35785 0.35874 0.36804 Eigenvalues --- 0.46250 0.57119 0.64184 0.989511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.36414656D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.85922 -1.72187 0.86265 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132029 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26905 0.00002 0.00007 -0.00001 0.00006 2.26911 R2 2.58954 -0.00006 -0.00025 0.00000 -0.00025 2.58929 R3 2.83816 0.00002 0.00028 -0.00021 0.00007 2.83824 R4 2.61434 0.00002 0.00016 -0.00009 0.00008 2.61442 R5 2.49904 -0.00001 -0.00000 -0.00004 -0.00004 2.49900 R6 2.04264 -0.00001 -0.00002 -0.00001 -0.00003 2.04261 R7 2.04195 0.00000 0.00001 0.00000 0.00002 2.04196 R8 2.04507 0.00000 -0.00000 0.00000 0.00000 2.04507 R9 2.05374 -0.00000 0.00000 -0.00002 -0.00002 2.05372 R10 2.06228 -0.00001 -0.00007 0.00003 -0.00004 2.06224 R11 2.06366 0.00001 0.00008 -0.00002 0.00006 2.06372 A1 2.15771 -0.00001 -0.00035 0.00037 0.00002 2.15773 A2 2.20140 0.00001 -0.00002 -0.00005 -0.00007 2.20133 A3 1.92401 0.00001 0.00036 -0.00032 0.00005 1.92406 A4 2.06117 0.00000 0.00012 -0.00006 0.00006 2.06123 A5 2.09639 -0.00001 -0.00002 -0.00006 -0.00008 2.09631 A6 2.00014 0.00000 -0.00004 0.00005 0.00001 2.00015 A7 2.18666 0.00000 0.00006 0.00000 0.00007 2.18673 A8 2.08559 -0.00000 0.00004 -0.00004 0.00000 2.08559 A9 2.12698 0.00001 0.00002 0.00004 0.00006 2.12705 A10 2.07061 -0.00001 -0.00006 0.00000 -0.00006 2.07055 A11 1.91057 -0.00000 0.00001 -0.00006 -0.00005 1.91052 A12 1.92121 0.00000 0.00015 -0.00007 0.00007 1.92128 A13 1.91448 -0.00000 -0.00004 -0.00001 -0.00004 1.91444 A14 1.92455 0.00001 0.00020 -0.00003 0.00017 1.92471 A15 1.91828 -0.00001 -0.00036 0.00016 -0.00020 1.91808 A16 1.87452 0.00000 0.00004 0.00001 0.00005 1.87457 D1 0.10472 -0.00169 0.00000 0.00000 -0.00000 0.10472 D2 -3.04865 -0.00104 -0.00012 0.00001 -0.00011 -3.04876 D3 0.06249 0.00033 -0.00033 0.00010 -0.00022 0.06227 D4 2.18059 0.00034 0.00002 -0.00002 0.00000 2.18059 D5 -2.04363 0.00034 0.00013 -0.00006 0.00008 -2.04355 D6 -3.06696 -0.00034 -0.00020 0.00008 -0.00012 -3.06707 D7 -0.94886 -0.00033 0.00015 -0.00004 0.00011 -0.94875 D8 1.11011 -0.00033 0.00026 -0.00008 0.00019 1.11029 D9 -3.13438 -0.00003 -0.00189 -0.00100 -0.00288 -3.13727 D10 0.00591 -0.00002 -0.00143 -0.00068 -0.00211 0.00380 D11 -3.13504 0.00000 -0.00073 0.00072 -0.00001 -3.13505 D12 0.00615 0.00000 -0.00014 0.00026 0.00011 0.00626 D13 0.00800 -0.00001 -0.00124 0.00037 -0.00087 0.00713 D14 -3.13400 -0.00001 -0.00065 -0.00009 -0.00074 -3.13474 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004064 0.001800 NO RMS Displacement 0.001320 0.001200 NO Predicted change in Energy=-5.173121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000436 -0.044284 -0.000619 2 6 0 -0.000243 -0.028292 1.200033 3 8 0 1.139498 -0.058503 1.959974 4 6 0 2.358371 0.017393 1.309867 5 6 0 3.483522 -0.013251 2.004038 6 1 0 4.429840 0.052831 1.486618 7 1 0 3.487293 -0.102861 3.082521 8 1 0 2.290294 0.099150 0.234212 9 6 0 -1.213589 0.009631 2.084423 10 1 0 -2.109865 -0.042982 1.472037 11 1 0 -1.188670 -0.821994 2.790607 12 1 0 -1.215346 0.933163 2.667265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200759 0.000000 3 O 2.267507 1.370194 0.000000 4 C 2.698340 2.361612 1.383492 0.000000 5 C 4.018893 3.575369 2.344875 1.322413 0.000000 6 H 4.673428 4.440084 3.326081 2.079298 1.080560 7 H 4.654821 3.963865 2.602734 2.105048 1.082205 8 H 2.306332 2.489098 2.080250 1.080903 2.137455 9 C 2.413331 1.501930 2.357360 3.654983 4.697855 10 H 2.573342 2.127136 3.285830 4.471585 5.618708 11 H 3.132052 2.138281 2.587129 3.934293 4.806468 12 H 3.090491 2.133926 2.651217 3.930982 4.838897 6 7 8 9 10 6 H 0.000000 7 H 1.859984 0.000000 8 H 2.479581 3.096204 0.000000 9 C 5.675168 4.806990 3.963394 0.000000 10 H 6.540423 5.824553 4.573162 1.086781 0.000000 11 H 5.833812 4.739936 4.414391 1.091292 1.787201 12 H 5.834127 4.833280 4.347969 1.092072 1.783702 11 12 11 H 0.000000 12 H 1.759688 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4136568 2.2322576 1.8259106 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1259763493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.02D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000065 0.001632 -0.000053 Rot= 1.000000 -0.000275 -0.000007 0.000037 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574779245 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000051777 0.001444072 -0.000015469 2 6 -0.000066525 -0.002696069 -0.000011810 3 8 -0.000012014 0.002409387 0.000115035 4 6 0.000025337 -0.001135762 -0.000080834 5 6 0.000005919 -0.000000953 0.000001162 6 1 0.000000211 -0.000007363 -0.000000225 7 1 -0.000000251 0.000001581 -0.000000332 8 1 -0.000001375 -0.000017554 -0.000004238 9 6 -0.000002298 0.000015559 -0.000006578 10 1 -0.000002761 -0.000005329 0.000001133 11 1 -0.000000857 -0.000002124 0.000001875 12 1 0.000002836 -0.000005444 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696069 RMS 0.000676553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689305 RMS 0.000335260 Search for a local minimum. Step number 9 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.11D-07 DEPred=-5.17D-08 R= 2.14D+00 Trust test= 2.14D+00 RLast= 3.80D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00036 0.00713 0.03070 0.03185 0.04267 Eigenvalues --- 0.05010 0.07284 0.07521 0.13102 0.15964 Eigenvalues --- 0.16000 0.16047 0.16124 0.16565 0.21025 Eigenvalues --- 0.23533 0.28373 0.32486 0.34555 0.34607 Eigenvalues --- 0.35175 0.35737 0.35827 0.35988 0.38059 Eigenvalues --- 0.46736 0.57080 0.64289 0.989881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.39086157D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.49446 -0.44883 -0.04563 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063621 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26911 -0.00000 0.00003 -0.00002 0.00002 2.26912 R2 2.58929 0.00000 -0.00014 0.00006 -0.00007 2.58922 R3 2.83824 0.00000 0.00005 0.00000 0.00006 2.83829 R4 2.61442 0.00000 0.00005 -0.00001 0.00004 2.61446 R5 2.49900 0.00001 -0.00002 0.00002 0.00000 2.49900 R6 2.04261 0.00000 -0.00002 0.00002 -0.00000 2.04261 R7 2.04196 -0.00000 0.00001 -0.00000 0.00000 2.04197 R8 2.04507 -0.00000 -0.00000 -0.00000 -0.00000 2.04507 R9 2.05372 0.00000 -0.00001 0.00001 0.00000 2.05372 R10 2.06224 0.00000 -0.00003 0.00002 -0.00001 2.06223 R11 2.06372 -0.00000 0.00004 -0.00003 0.00001 2.06373 A1 2.15773 -0.00001 -0.00001 -0.00005 -0.00006 2.15767 A2 2.20133 0.00001 -0.00003 0.00002 -0.00002 2.20131 A3 1.92406 0.00001 0.00005 0.00003 0.00008 1.92414 A4 2.06123 0.00000 0.00003 -0.00000 0.00003 2.06126 A5 2.09631 0.00000 -0.00004 0.00004 -0.00000 2.09631 A6 2.00015 -0.00000 0.00000 -0.00002 -0.00002 2.00013 A7 2.18673 -0.00000 0.00004 -0.00001 0.00002 2.18675 A8 2.08559 0.00000 0.00000 0.00001 0.00001 2.08560 A9 2.12705 -0.00000 0.00003 -0.00002 0.00001 2.12706 A10 2.07055 -0.00000 -0.00004 0.00001 -0.00002 2.07053 A11 1.91052 0.00000 -0.00002 0.00005 0.00003 1.91054 A12 1.92128 -0.00000 0.00008 -0.00003 0.00005 1.92133 A13 1.91444 -0.00000 -0.00006 0.00001 -0.00005 1.91439 A14 1.92471 -0.00000 0.00013 -0.00008 0.00005 1.92477 A15 1.91808 0.00000 -0.00016 0.00008 -0.00007 1.91801 A16 1.87457 -0.00000 0.00003 -0.00004 -0.00001 1.87455 D1 0.10472 -0.00169 -0.00000 0.00000 -0.00000 0.10472 D2 -3.04876 -0.00104 -0.00001 0.00003 0.00002 -3.04874 D3 0.06227 0.00034 0.00044 0.00009 0.00053 0.06280 D4 2.18059 0.00034 0.00064 0.00001 0.00065 2.18125 D5 -2.04355 0.00033 0.00069 -0.00005 0.00064 -2.04291 D6 -3.06707 -0.00033 0.00045 0.00006 0.00051 -3.06656 D7 -0.94875 -0.00034 0.00065 -0.00002 0.00063 -0.94812 D8 1.11029 -0.00034 0.00070 -0.00008 0.00062 1.11091 D9 -3.13727 -0.00000 -0.00151 0.00013 -0.00137 -3.13864 D10 0.00380 -0.00002 -0.00105 -0.00051 -0.00156 0.00223 D11 -3.13505 -0.00002 -0.00001 -0.00041 -0.00042 -3.13548 D12 0.00626 -0.00001 0.00008 -0.00036 -0.00028 0.00599 D13 0.00713 0.00000 -0.00052 0.00031 -0.00021 0.00692 D14 -3.13474 0.00001 -0.00043 0.00037 -0.00006 -3.13480 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002277 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-2.449736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000459 -0.043079 -0.000624 2 6 0 -0.000232 -0.028032 1.200050 3 8 0 1.139506 -0.059151 1.959887 4 6 0 2.358407 0.016927 1.309807 5 6 0 3.483529 -0.013011 2.004057 6 1 0 4.429870 0.052809 1.486640 7 1 0 3.487276 -0.101915 3.082597 8 1 0 2.290341 0.098020 0.234101 9 6 0 -1.213618 0.009557 2.084450 10 1 0 -2.109899 -0.042854 1.472052 11 1 0 -1.188686 -0.822225 2.790436 12 1 0 -1.215411 0.932954 2.667522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200768 0.000000 3 O 2.267441 1.370154 0.000000 4 C 2.698286 2.361619 1.383515 0.000000 5 C 4.018883 3.575366 2.344893 1.322414 0.000000 6 H 4.673417 4.440098 3.326108 2.079306 1.080562 7 H 4.654847 3.963856 2.602755 2.105054 1.082204 8 H 2.306201 2.489110 2.080255 1.080903 2.137467 9 C 2.413355 1.501959 2.357420 3.655064 4.697889 10 H 2.573399 2.127181 3.285860 4.471650 5.618750 11 H 3.132276 2.138339 2.587000 3.934248 4.806538 12 H 3.090304 2.133923 2.651538 3.931243 4.838912 6 7 8 9 10 6 H 0.000000 7 H 1.859973 0.000000 8 H 2.479613 3.096216 0.000000 9 C 5.675227 4.806988 3.963501 0.000000 10 H 6.540484 5.824578 4.573235 1.086783 0.000000 11 H 5.833844 4.740129 4.414219 1.091284 1.787229 12 H 5.834238 4.833064 4.348442 1.092079 1.783663 11 12 11 H 0.000000 12 H 1.759680 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4136787 2.2322423 1.8258914 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1255038427 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.01D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000009 0.001384 -0.000007 Rot= 1.000000 -0.000210 -0.000001 0.000021 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574779274 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000037949 0.001444045 -0.000011952 2 6 -0.000078680 -0.002700988 -0.000039717 3 8 0.000007954 0.002425978 0.000143529 4 6 0.000014152 -0.001150772 -0.000081730 5 6 0.000005234 -0.000006927 0.000001532 6 1 -0.000002317 0.000000999 -0.000000653 7 1 -0.000001642 -0.000001079 0.000000235 8 1 -0.000000288 -0.000013887 -0.000002924 9 6 0.000013133 0.000023724 -0.000007976 10 1 0.000000599 -0.000008619 -0.000001280 11 1 -0.000000962 -0.000005546 0.000001493 12 1 0.000004868 -0.000006929 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700988 RMS 0.000679633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689132 RMS 0.000335278 Search for a local minimum. Step number 10 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.93D-08 DEPred=-2.45D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00036 0.00492 0.03120 0.03208 0.04227 Eigenvalues --- 0.04730 0.07275 0.07352 0.13108 0.15998 Eigenvalues --- 0.16004 0.16046 0.16134 0.16572 0.21068 Eigenvalues --- 0.23658 0.28702 0.32597 0.34555 0.34618 Eigenvalues --- 0.35203 0.35739 0.35826 0.35996 0.39628 Eigenvalues --- 0.48955 0.58545 0.64933 0.989841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.45423993D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.40178 -0.40178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057071 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26912 -0.00001 0.00001 -0.00001 -0.00000 2.26912 R2 2.58922 0.00002 -0.00003 0.00004 0.00001 2.58923 R3 2.83829 -0.00002 0.00002 -0.00005 -0.00003 2.83826 R4 2.61446 -0.00001 0.00002 -0.00003 -0.00001 2.61445 R5 2.49900 0.00000 0.00000 -0.00000 -0.00000 2.49900 R6 2.04261 0.00000 -0.00000 0.00000 0.00000 2.04261 R7 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R8 2.04507 0.00000 -0.00000 0.00000 0.00000 2.04507 R9 2.05372 0.00000 0.00000 -0.00000 -0.00000 2.05372 R10 2.06223 0.00001 -0.00001 0.00002 0.00001 2.06224 R11 2.06373 -0.00001 0.00001 -0.00002 -0.00001 2.06372 A1 2.15767 0.00002 -0.00003 0.00007 0.00004 2.15771 A2 2.20131 0.00000 -0.00001 -0.00000 -0.00001 2.20130 A3 1.92414 -0.00002 0.00003 -0.00007 -0.00004 1.92410 A4 2.06126 -0.00000 0.00001 -0.00002 -0.00001 2.06125 A5 2.09631 -0.00000 -0.00000 -0.00000 -0.00001 2.09630 A6 2.00013 0.00000 -0.00001 0.00001 -0.00000 2.00013 A7 2.18675 0.00000 0.00001 -0.00000 0.00001 2.18676 A8 2.08560 -0.00000 0.00000 -0.00001 -0.00000 2.08559 A9 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A10 2.07053 0.00000 -0.00001 0.00001 0.00000 2.07053 A11 1.91054 -0.00000 0.00001 -0.00000 0.00001 1.91055 A12 1.92133 -0.00000 0.00002 -0.00005 -0.00003 1.92130 A13 1.91439 -0.00000 -0.00002 0.00003 0.00001 1.91440 A14 1.92477 -0.00000 0.00002 -0.00006 -0.00003 1.92473 A15 1.91801 0.00001 -0.00003 0.00009 0.00006 1.91807 A16 1.87455 0.00000 -0.00001 -0.00001 -0.00001 1.87454 D1 0.10472 -0.00169 -0.00000 0.00000 0.00000 0.10472 D2 -3.04874 -0.00104 0.00001 -0.00003 -0.00002 -3.04875 D3 0.06280 0.00034 0.00021 -0.00030 -0.00009 0.06271 D4 2.18125 0.00033 0.00026 -0.00041 -0.00015 2.18110 D5 -2.04291 0.00033 0.00026 -0.00043 -0.00017 -2.04308 D6 -3.06656 -0.00033 0.00021 -0.00028 -0.00007 -3.06663 D7 -0.94812 -0.00034 0.00025 -0.00039 -0.00013 -0.94825 D8 1.11091 -0.00034 0.00025 -0.00040 -0.00016 1.11075 D9 -3.13864 -0.00000 -0.00055 -0.00041 -0.00096 -3.13959 D10 0.00223 -0.00001 -0.00063 -0.00054 -0.00117 0.00107 D11 -3.13548 -0.00000 -0.00017 0.00001 -0.00016 -3.13563 D12 0.00599 -0.00001 -0.00011 -0.00006 -0.00017 0.00581 D13 0.00692 0.00001 -0.00008 0.00016 0.00008 0.00700 D14 -3.13480 0.00001 -0.00003 0.00009 0.00006 -3.13474 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001988 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-9.946727D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000388 -0.042443 -0.000672 2 6 0 -0.000244 -0.027883 1.200005 3 8 0 1.139492 -0.059532 1.959831 4 6 0 2.358399 0.016571 1.309776 5 6 0 3.483492 -0.012776 2.004096 6 1 0 4.429843 0.052913 1.486681 7 1 0 3.487207 -0.101048 3.082688 8 1 0 2.290364 0.096968 0.234015 9 6 0 -1.213579 0.009561 2.084456 10 1 0 -2.109896 -0.042350 1.472070 11 1 0 -1.188817 -0.822613 2.789998 12 1 0 -1.215106 0.932631 2.668033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200766 0.000000 3 O 2.267471 1.370159 0.000000 4 C 2.698327 2.361615 1.383509 0.000000 5 C 4.018953 3.575361 2.344884 1.322413 0.000000 6 H 4.673477 4.440089 3.326098 2.079302 1.080562 7 H 4.654939 3.963858 2.602748 2.105056 1.082205 8 H 2.306188 2.489099 2.080250 1.080904 2.137471 9 C 2.413334 1.501944 2.357382 3.655024 4.697811 10 H 2.573377 2.127171 3.285837 4.471629 5.618711 11 H 3.132206 2.138312 2.586985 3.934212 4.806657 12 H 3.090337 2.133912 2.651428 3.931153 4.838536 6 7 8 9 10 6 H 0.000000 7 H 1.859974 0.000000 8 H 2.479614 3.096221 0.000000 9 C 5.675159 4.806880 3.963507 0.000000 10 H 6.540449 5.824526 4.573235 1.086782 0.000000 11 H 5.833911 4.740415 4.413998 1.091291 1.787213 12 H 5.833948 4.832410 4.348689 1.092073 1.783694 11 12 11 H 0.000000 12 H 1.759673 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4134560 2.2322738 1.8258970 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1259295173 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.01D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000029 0.000702 -0.000029 Rot= 1.000000 -0.000106 -0.000000 0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574779287 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000046647 0.001443380 -0.000011947 2 6 -0.000082876 -0.002703320 -0.000036237 3 8 0.000007909 0.002435283 0.000137249 4 6 0.000016704 -0.001166740 -0.000084446 5 6 0.000007227 -0.000004296 0.000001175 6 1 -0.000001936 0.000000676 -0.000000351 7 1 -0.000001855 -0.000000902 0.000000014 8 1 -0.000000045 -0.000005764 -0.000002024 9 6 0.000007453 0.000012364 -0.000002462 10 1 -0.000000378 -0.000004426 -0.000000857 11 1 -0.000000952 -0.000002694 0.000000490 12 1 0.000002101 -0.000003562 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703320 RMS 0.000681509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689179 RMS 0.000335228 Search for a local minimum. Step number 11 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.27D-08 DEPred=-9.95D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.57D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00039 0.00483 0.02902 0.03132 0.04166 Eigenvalues --- 0.04660 0.06961 0.07310 0.13092 0.15998 Eigenvalues --- 0.16009 0.16045 0.16128 0.16543 0.20975 Eigenvalues --- 0.23668 0.28339 0.32548 0.34475 0.34618 Eigenvalues --- 0.35204 0.35692 0.35778 0.35880 0.37051 Eigenvalues --- 0.46707 0.57556 0.64512 0.989851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.26010187D-09. 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: 1.06092 0.08572 -0.14663 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011691 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26912 -0.00001 0.00000 -0.00001 -0.00001 2.26911 R2 2.58923 0.00002 -0.00001 0.00006 0.00005 2.58927 R3 2.83826 -0.00001 0.00001 -0.00003 -0.00003 2.83824 R4 2.61445 -0.00001 0.00001 -0.00002 -0.00002 2.61444 R5 2.49900 0.00000 -0.00000 0.00000 0.00000 2.49900 R6 2.04261 0.00000 0.00000 0.00000 0.00000 2.04262 R7 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R8 2.04507 0.00000 -0.00000 0.00000 0.00000 2.04507 R9 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R10 2.06224 0.00000 -0.00000 0.00001 0.00001 2.06225 R11 2.06372 -0.00000 0.00000 -0.00001 -0.00001 2.06371 A1 2.15771 0.00000 -0.00001 0.00003 0.00002 2.15773 A2 2.20130 0.00001 -0.00000 0.00001 0.00001 2.20131 A3 1.92410 -0.00000 0.00001 -0.00004 -0.00003 1.92408 A4 2.06125 -0.00000 0.00000 -0.00002 -0.00001 2.06124 A5 2.09630 0.00000 -0.00000 0.00001 0.00001 2.09631 A6 2.00013 -0.00000 -0.00000 0.00000 0.00000 2.00013 A7 2.18676 -0.00000 0.00000 -0.00001 -0.00001 2.18675 A8 2.08559 -0.00000 0.00000 -0.00000 -0.00000 2.08559 A9 2.12706 -0.00000 0.00000 -0.00001 -0.00001 2.12705 A10 2.07053 0.00000 -0.00000 0.00001 0.00001 2.07054 A11 1.91055 -0.00000 0.00000 0.00000 0.00000 1.91055 A12 1.92130 -0.00000 0.00001 -0.00002 -0.00001 1.92129 A13 1.91440 -0.00000 -0.00001 0.00001 0.00000 1.91440 A14 1.92473 -0.00000 0.00001 -0.00003 -0.00003 1.92471 A15 1.91807 0.00000 -0.00001 0.00005 0.00004 1.91811 A16 1.87454 0.00000 -0.00000 -0.00000 -0.00001 1.87454 D1 0.10472 -0.00169 0.00000 0.00000 0.00000 0.10472 D2 -3.04875 -0.00104 0.00000 0.00000 0.00000 -3.04875 D3 0.06271 0.00034 0.00007 0.00006 0.00013 0.06284 D4 2.18110 0.00033 0.00009 0.00000 0.00009 2.18119 D5 -2.04308 0.00033 0.00008 -0.00000 0.00008 -2.04300 D6 -3.06663 -0.00033 0.00007 0.00005 0.00012 -3.06651 D7 -0.94825 -0.00034 0.00008 0.00000 0.00009 -0.94816 D8 1.11075 -0.00034 0.00008 -0.00001 0.00007 1.11083 D9 -3.13959 0.00000 -0.00026 0.00007 -0.00019 -3.13978 D10 0.00107 -0.00000 -0.00030 -0.00004 -0.00034 0.00072 D11 -3.13563 -0.00000 -0.00007 0.00002 -0.00005 -3.13569 D12 0.00581 -0.00000 -0.00005 -0.00003 -0.00008 0.00573 D13 0.00700 0.00000 -0.00003 0.00015 0.00012 0.00712 D14 -3.13474 0.00000 -0.00001 0.00010 0.00009 -3.13465 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.272654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2008 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5019 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3835 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0809 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6277 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.1254 -DE/DX = 0.0 ! ! A3 A(3,2,9) 110.243 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.1011 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.1092 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5988 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.292 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4957 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8717 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6326 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.4663 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.0827 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.6869 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.2792 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.8972 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4034 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 6.0 -DE/DX = -0.0017 ! ! D2 D(9,2,3,4) -174.6806 -DE/DX = -0.001 ! ! D3 D(1,2,9,10) 3.5932 -DE/DX = 0.0003 ! ! D4 D(1,2,9,11) 124.9678 -DE/DX = 0.0003 ! ! D5 D(1,2,9,12) -117.0601 -DE/DX = 0.0003 ! ! D6 D(3,2,9,10) -175.7052 -DE/DX = -0.0003 ! ! D7 D(3,2,9,11) -54.3306 -DE/DX = -0.0003 ! ! D8 D(3,2,9,12) 63.6415 -DE/DX = -0.0003 ! ! D9 D(2,3,4,5) -179.8854 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.0611 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.6585 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.3331 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.4011 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.6073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02375873 RMS(Int)= 0.01009427 Iteration 2 RMS(Cart)= 0.00056119 RMS(Int)= 0.01008730 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.01008730 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01008730 Iteration 1 RMS(Cart)= 0.00904169 RMS(Int)= 0.00383485 Iteration 2 RMS(Cart)= 0.00343895 RMS(Int)= 0.00426242 Iteration 3 RMS(Cart)= 0.00130690 RMS(Int)= 0.00461535 Iteration 4 RMS(Cart)= 0.00049651 RMS(Int)= 0.00477013 Iteration 5 RMS(Cart)= 0.00018861 RMS(Int)= 0.00483154 Iteration 6 RMS(Cart)= 0.00007164 RMS(Int)= 0.00485523 Iteration 7 RMS(Cart)= 0.00002721 RMS(Int)= 0.00486428 Iteration 8 RMS(Cart)= 0.00001034 RMS(Int)= 0.00486772 Iteration 9 RMS(Cart)= 0.00000393 RMS(Int)= 0.00486903 Iteration 10 RMS(Cart)= 0.00000149 RMS(Int)= 0.00486953 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00486972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005847 -0.104961 -0.001897 2 6 0 -0.000329 -0.045435 1.197431 3 8 0 1.139610 -0.097069 1.955916 4 6 0 2.357343 0.029907 1.311520 5 6 0 3.482606 -0.016197 2.004671 6 1 0 4.427949 0.089558 1.491973 7 1 0 3.487431 -0.157426 3.077696 8 1 0 2.288329 0.162055 0.240862 9 6 0 -1.211124 0.019928 2.083743 10 1 0 -2.109344 -0.037676 1.474659 11 1 0 -1.191113 -0.797596 2.806387 12 1 0 -1.203971 0.954913 2.648015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200817 0.000000 3 O 2.268296 1.370193 0.000000 4 C 2.707013 2.361633 1.383561 0.000000 5 C 4.025357 3.575378 2.344898 1.322422 0.000000 6 H 4.682738 4.440116 3.326146 2.079310 1.080609 7 H 4.657214 3.963889 2.602748 2.105130 1.082290 8 H 2.322385 2.489183 2.080411 1.080988 2.137545 9 C 2.412092 1.501948 2.357113 3.651080 4.694535 10 H 2.570884 2.127171 3.284941 4.470176 5.617052 11 H 3.125869 2.138329 2.578044 3.938391 4.805932 12 H 3.095299 2.133928 2.660459 3.914692 4.829178 6 7 8 9 10 6 H 0.000000 7 H 1.860132 0.000000 8 H 2.479620 3.096376 0.000000 9 C 5.670466 4.805811 3.957598 0.000000 10 H 6.538554 5.823054 4.571834 1.086784 0.000000 11 H 5.838543 4.729926 4.428246 1.091311 1.787211 12 H 5.814104 4.840576 4.314994 1.092085 1.783731 11 12 11 H 0.000000 12 H 1.759697 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3953556 2.2304740 1.8265440 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0866977272 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.11D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002095 -0.075195 -0.001558 Rot= 0.999968 0.008006 -0.000074 -0.000832 Ang= 0.92 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574308643 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000895843 0.004156336 0.000033024 2 6 -0.001189700 -0.008870716 0.000195314 3 8 0.000238971 0.005716593 0.000032344 4 6 0.000037528 -0.002172154 -0.000054774 5 6 0.000097830 0.000041240 -0.000123861 6 1 -0.000031621 0.000151379 0.000048593 7 1 -0.000017135 -0.000157012 -0.000100836 8 1 0.000013901 -0.000198916 -0.000064591 9 6 -0.000044747 0.001342359 -0.000025752 10 1 -0.000010545 0.000003823 0.000008026 11 1 0.000214604 -0.000005094 -0.000115949 12 1 -0.000204929 -0.000007838 0.000168462 ------------------------------------------------------------------- Cartesian Forces: Max 0.008870716 RMS 0.001956107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892288 RMS 0.000846320 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00039 0.00483 0.02902 0.03132 0.04169 Eigenvalues --- 0.04664 0.06960 0.07310 0.13091 0.15998 Eigenvalues --- 0.16009 0.16045 0.16127 0.16543 0.20973 Eigenvalues --- 0.23654 0.28336 0.32541 0.34475 0.34618 Eigenvalues --- 0.35204 0.35692 0.35777 0.35879 0.37038 Eigenvalues --- 0.46707 0.57555 0.64512 0.989851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.92660440D-05 EMin= 3.89309571D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02025362 RMS(Int)= 0.00027220 Iteration 2 RMS(Cart)= 0.00032909 RMS(Int)= 0.00003204 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003204 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000365 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26922 -0.00024 0.00000 -0.00024 -0.00024 2.26898 R2 2.58929 0.00001 0.00000 0.00024 0.00024 2.58953 R3 2.83827 0.00012 0.00000 0.00014 0.00014 2.83841 R4 2.61455 0.00001 0.00000 -0.00004 -0.00004 2.61451 R5 2.49902 -0.00005 0.00000 -0.00008 -0.00008 2.49893 R6 2.04277 0.00004 0.00000 0.00003 0.00003 2.04281 R7 2.04206 -0.00004 0.00000 -0.00009 -0.00009 2.04197 R8 2.04523 -0.00008 0.00000 -0.00021 -0.00021 2.04502 R9 2.05372 0.00000 0.00000 0.00004 0.00004 2.05377 R10 2.06228 -0.00007 0.00000 -0.00048 -0.00048 2.06179 R11 2.06374 0.00008 0.00000 0.00050 0.00050 2.06424 A1 2.15895 -0.00095 0.00000 -0.00253 -0.00265 2.15631 A2 2.19917 0.00063 0.00000 0.00221 0.00210 2.20127 A3 1.92374 0.00044 0.00000 0.00167 0.00155 1.92529 A4 2.06118 -0.00035 0.00000 -0.00075 -0.00075 2.06042 A5 2.09624 0.00024 0.00000 0.00111 0.00111 2.09735 A6 2.00020 -0.00011 0.00000 -0.00032 -0.00032 1.99988 A7 2.18674 -0.00013 0.00000 -0.00079 -0.00079 2.18595 A8 2.08553 0.00003 0.00000 0.00011 0.00011 2.08564 A9 2.12705 -0.00004 0.00000 0.00003 0.00003 2.12708 A10 2.07061 0.00001 0.00000 -0.00014 -0.00014 2.07047 A11 1.91054 0.00003 0.00000 0.00036 0.00036 1.91090 A12 1.92130 -0.00044 0.00000 0.00168 0.00168 1.92299 A13 1.91440 0.00045 0.00000 -0.00200 -0.00200 1.91240 A14 1.92470 0.00011 0.00000 0.00211 0.00211 1.92681 A15 1.91811 -0.00012 0.00000 -0.00213 -0.00213 1.91598 A16 1.87454 -0.00003 0.00000 -0.00006 -0.00006 1.87447 D1 0.20944 -0.00389 0.00000 0.00000 0.00000 0.20944 D2 -2.98450 -0.00130 0.00000 0.02668 0.02663 -2.95787 D3 0.04204 0.00139 0.00000 0.05603 0.05605 0.09809 D4 2.16039 0.00127 0.00000 0.05996 0.05997 2.22036 D5 -2.06380 0.00125 0.00000 0.05968 0.05969 -2.00411 D6 -3.04571 -0.00121 0.00000 0.02877 0.02875 -3.01696 D7 -0.92737 -0.00133 0.00000 0.03269 0.03268 -0.89469 D8 1.13163 -0.00136 0.00000 0.03241 0.03240 1.16403 D9 -3.13978 -0.00005 0.00000 -0.00352 -0.00352 3.13988 D10 0.00072 -0.00005 0.00000 -0.00447 -0.00447 -0.00375 D11 -3.13569 0.00014 0.00000 0.00432 0.00432 -3.13137 D12 0.00573 0.00014 0.00000 0.00493 0.00493 0.01066 D13 0.00712 0.00014 0.00000 0.00537 0.00537 0.01249 D14 -3.13465 0.00015 0.00000 0.00599 0.00599 -3.12866 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.051509 0.001800 NO RMS Displacement 0.020244 0.001200 NO Predicted change in Energy=-4.037647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002385 -0.092222 -0.002211 2 6 0 -0.000547 -0.057257 1.197969 3 8 0 1.139684 -0.117832 1.955582 4 6 0 2.356215 0.029751 1.313357 5 6 0 3.482712 -0.019681 2.004185 6 1 0 4.426320 0.106411 1.492988 7 1 0 3.490358 -0.184085 3.073777 8 1 0 2.285596 0.179204 0.245064 9 6 0 -1.211350 0.020151 2.083427 10 1 0 -2.109682 -0.059782 1.476996 11 1 0 -1.183830 -0.775862 2.829085 12 1 0 -1.211549 0.971204 2.620758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200691 0.000000 3 O 2.266700 1.370318 0.000000 4 C 2.703440 2.361188 1.383540 0.000000 5 C 4.022038 3.575540 2.345587 1.322378 0.000000 6 H 4.678515 4.439704 3.326598 2.079298 1.080563 7 H 4.655040 3.964992 2.603924 2.105014 1.082180 8 H 2.317256 2.488050 2.080197 1.081006 2.137089 9 C 2.413319 1.502023 2.358547 3.649742 4.694900 10 H 2.574841 2.127513 3.284934 4.469790 5.617331 11 H 3.143153 2.139413 2.568020 3.934255 4.798842 12 H 3.077811 2.132741 2.675211 3.914660 4.837158 6 7 8 9 10 6 H 0.000000 7 H 1.859920 0.000000 8 H 2.478974 3.095973 0.000000 9 C 5.669160 4.809217 3.953923 0.000000 10 H 6.538134 5.824570 4.570913 1.086806 0.000000 11 H 5.834153 4.717850 4.430150 1.091055 1.788328 12 H 5.814232 4.862905 4.301303 1.092349 1.782630 11 12 11 H 0.000000 12 H 1.759661 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3919567 2.2311415 1.8277019 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1057369888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.15D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001444 0.011430 0.000097 Rot= 0.999996 -0.002946 0.000128 0.000189 Ang= -0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574349182 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000199920 0.002919168 -0.000028964 2 6 -0.000452142 -0.005446371 -0.000139125 3 8 0.000110254 0.004895224 0.000590365 4 6 0.000053306 -0.002339021 -0.000324887 5 6 0.000030205 -0.000043537 -0.000001310 6 1 -0.000017572 0.000032019 -0.000004015 7 1 -0.000013357 -0.000006980 0.000006686 8 1 -0.000004233 -0.000017132 -0.000017245 9 6 0.000090429 0.000078817 -0.000060159 10 1 -0.000023498 -0.000032167 0.000006807 11 1 0.000005112 -0.000024821 -0.000007788 12 1 0.000021577 -0.000015201 -0.000020365 ------------------------------------------------------------------- Cartesian Forces: Max 0.005446371 RMS 0.001378192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003409994 RMS 0.000677803 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.05D-05 DEPred=-4.04D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.2426D-01 3.5659D-01 Trust test= 1.00D+00 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00483 0.02870 0.03135 0.04133 Eigenvalues --- 0.04692 0.06931 0.07307 0.13083 0.16000 Eigenvalues --- 0.16009 0.16044 0.16128 0.16571 0.20967 Eigenvalues --- 0.23669 0.28374 0.32397 0.34483 0.34618 Eigenvalues --- 0.35204 0.35704 0.35791 0.35898 0.37306 Eigenvalues --- 0.46765 0.57596 0.64537 0.989641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.41048523D-07 EMin= 3.91279422D-04 Quartic linear search produced a step of 0.01969. Iteration 1 RMS(Cart)= 0.00327562 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26898 -0.00006 -0.00000 -0.00010 -0.00010 2.26887 R2 2.58953 0.00016 0.00000 0.00035 0.00036 2.58988 R3 2.83841 -0.00012 0.00000 -0.00038 -0.00037 2.83804 R4 2.61451 -0.00005 -0.00000 -0.00014 -0.00014 2.61437 R5 2.49893 0.00000 -0.00000 0.00000 0.00000 2.49893 R6 2.04281 0.00001 0.00000 0.00004 0.00004 2.04284 R7 2.04197 -0.00001 -0.00000 -0.00001 -0.00001 2.04195 R8 2.04502 0.00001 -0.00000 0.00002 0.00002 2.04504 R9 2.05377 0.00002 0.00000 0.00005 0.00005 2.05382 R10 2.06179 0.00001 -0.00001 -0.00001 -0.00002 2.06177 R11 2.06424 -0.00002 0.00001 -0.00001 -0.00000 2.06424 A1 2.15631 0.00000 -0.00005 0.00006 0.00001 2.15632 A2 2.20127 0.00005 0.00004 0.00009 0.00013 2.20140 A3 1.92529 -0.00002 0.00003 -0.00015 -0.00013 1.92516 A4 2.06042 -0.00006 -0.00001 -0.00022 -0.00023 2.06019 A5 2.09735 -0.00000 0.00002 0.00005 0.00007 2.09742 A6 1.99988 -0.00000 -0.00001 0.00002 0.00001 1.99989 A7 2.18595 0.00000 -0.00002 -0.00007 -0.00008 2.18587 A8 2.08564 -0.00001 0.00000 -0.00008 -0.00008 2.08556 A9 2.12708 -0.00001 0.00000 -0.00001 -0.00001 2.12707 A10 2.07047 0.00002 -0.00000 0.00009 0.00009 2.07056 A11 1.91090 0.00003 0.00001 0.00032 0.00033 1.91123 A12 1.92299 -0.00003 0.00003 0.00007 0.00010 1.92309 A13 1.91240 -0.00003 -0.00004 -0.00050 -0.00054 1.91186 A14 1.92681 -0.00002 0.00004 0.00006 0.00010 1.92690 A15 1.91598 0.00002 -0.00004 -0.00007 -0.00011 1.91586 A16 1.87447 0.00002 -0.00000 0.00011 0.00011 1.87458 D1 0.20944 -0.00341 0.00000 0.00000 -0.00000 0.20944 D2 -2.95787 -0.00209 0.00052 0.00016 0.00068 -2.95719 D3 0.09809 0.00070 0.00110 0.00516 0.00626 0.10435 D4 2.22036 0.00068 0.00118 0.00547 0.00666 2.22702 D5 -2.00411 0.00068 0.00118 0.00535 0.00652 -1.99758 D6 -3.01696 -0.00066 0.00057 0.00499 0.00556 -3.01140 D7 -0.89469 -0.00068 0.00064 0.00531 0.00595 -0.88874 D8 1.16403 -0.00069 0.00064 0.00519 0.00582 1.16985 D9 3.13988 0.00001 -0.00007 0.00166 0.00159 3.14147 D10 -0.00375 0.00000 -0.00009 0.00147 0.00138 -0.00237 D11 -3.13137 0.00003 0.00009 0.00077 0.00086 -3.13051 D12 0.01066 0.00000 0.00010 0.00007 0.00016 0.01083 D13 0.01249 0.00003 0.00011 0.00099 0.00109 0.01359 D14 -3.12866 0.00001 0.00012 0.00028 0.00040 -3.12826 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010147 0.001800 NO RMS Displacement 0.003275 0.001200 NO Predicted change in Energy=-2.097396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002211 -0.090790 -0.002242 2 6 0 -0.000613 -0.057067 1.197919 3 8 0 1.139638 -0.118119 1.955803 4 6 0 2.356039 0.030492 1.313728 5 6 0 3.482701 -0.021080 2.004132 6 1 0 4.426135 0.106660 1.493041 7 1 0 3.490563 -0.188225 3.073308 8 1 0 2.285292 0.182360 0.245763 9 6 0 -1.211290 0.020034 2.083241 10 1 0 -2.109727 -0.065152 1.477635 11 1 0 -1.180961 -0.772603 2.832360 12 1 0 -1.214024 0.973489 2.616290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200636 0.000000 3 O 2.266827 1.370507 0.000000 4 C 2.703300 2.361120 1.383466 0.000000 5 C 4.021817 3.575578 2.345570 1.322379 0.000000 6 H 4.678152 4.439595 3.326520 2.079243 1.080555 7 H 4.654887 3.965173 2.603955 2.105019 1.082191 8 H 2.317064 2.487828 2.080155 1.081027 2.137063 9 C 2.413172 1.501825 2.358430 3.649397 4.694838 10 H 2.575329 2.127597 3.284787 4.469797 5.617330 11 H 3.144724 2.139301 2.565518 3.932121 4.795883 12 H 3.075369 2.132179 2.677233 3.915516 4.839746 6 7 8 9 10 6 H 0.000000 7 H 1.859972 0.000000 8 H 2.478839 3.095969 0.000000 9 C 5.668898 4.809473 3.953323 0.000000 10 H 6.538138 5.824480 4.571101 1.086832 0.000000 11 H 5.831501 4.714095 4.429147 1.091042 1.788399 12 H 5.815882 4.867401 4.300058 1.092348 1.782581 11 12 11 H 0.000000 12 H 1.759721 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3927447 2.2312459 1.8278455 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1106071936 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.16D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000110 0.002050 0.000044 Rot= 1.000000 -0.000295 0.000019 0.000062 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574349422 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000209272 0.002894597 -0.000083452 2 6 -0.000345829 -0.005404145 -0.000089093 3 8 0.000019916 0.004864816 0.000523979 4 6 0.000089630 -0.002349655 -0.000348574 5 6 0.000025691 -0.000004729 0.000008411 6 1 -0.000006689 0.000002755 -0.000002230 7 1 -0.000008501 -0.000001113 -0.000000266 8 1 -0.000002518 -0.000001841 -0.000003273 9 6 0.000030187 0.000016134 -0.000000990 10 1 -0.000002524 -0.000007853 0.000001093 11 1 -0.000006878 -0.000006817 -0.000000882 12 1 -0.000001756 -0.000002148 -0.000004724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404145 RMS 0.001367843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399408 RMS 0.000674780 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.40D-07 DEPred=-2.10D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.53D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00039 0.00478 0.02807 0.03134 0.04205 Eigenvalues --- 0.04689 0.06788 0.07403 0.13111 0.15763 Eigenvalues --- 0.16005 0.16078 0.16233 0.16555 0.20846 Eigenvalues --- 0.23577 0.28192 0.30115 0.34471 0.34619 Eigenvalues --- 0.35207 0.35640 0.35784 0.35868 0.37281 Eigenvalues --- 0.45760 0.56189 0.64114 0.993641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.75189690D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36974 -0.36974 Iteration 1 RMS(Cart)= 0.00113315 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26887 0.00000 -0.00004 0.00003 -0.00001 2.26886 R2 2.58988 0.00008 0.00013 0.00008 0.00021 2.59010 R3 2.83804 -0.00002 -0.00014 0.00005 -0.00009 2.83795 R4 2.61437 -0.00001 -0.00005 0.00002 -0.00003 2.61434 R5 2.49893 0.00001 0.00000 0.00002 0.00002 2.49895 R6 2.04284 0.00000 0.00001 -0.00000 0.00001 2.04286 R7 2.04195 -0.00000 -0.00001 -0.00001 -0.00001 2.04194 R8 2.04504 -0.00000 0.00001 -0.00001 -0.00000 2.04504 R9 2.05382 0.00000 0.00002 -0.00001 0.00001 2.05382 R10 2.06177 0.00000 -0.00001 0.00000 -0.00001 2.06176 R11 2.06424 -0.00000 -0.00000 0.00001 0.00001 2.06425 A1 2.15632 -0.00002 0.00000 -0.00001 -0.00001 2.15631 A2 2.20140 0.00005 0.00005 0.00000 0.00005 2.20146 A3 1.92516 0.00000 -0.00005 0.00001 -0.00004 1.92512 A4 2.06019 -0.00001 -0.00009 0.00001 -0.00007 2.06011 A5 2.09742 -0.00000 0.00003 -0.00002 0.00000 2.09742 A6 1.99989 -0.00000 0.00000 -0.00001 -0.00001 1.99988 A7 2.18587 0.00000 -0.00003 0.00004 0.00001 2.18588 A8 2.08556 -0.00000 -0.00003 0.00001 -0.00002 2.08554 A9 2.12707 -0.00001 -0.00000 -0.00005 -0.00006 2.12701 A10 2.07056 0.00001 0.00003 0.00004 0.00007 2.07063 A11 1.91123 -0.00000 0.00012 -0.00011 0.00001 1.91124 A12 1.92309 0.00000 0.00004 0.00010 0.00014 1.92322 A13 1.91186 0.00000 -0.00020 0.00009 -0.00010 1.91176 A14 1.92690 -0.00001 0.00004 -0.00004 -0.00001 1.92690 A15 1.91586 0.00000 -0.00004 -0.00005 -0.00010 1.91577 A16 1.87458 0.00000 0.00004 0.00002 0.00006 1.87464 D1 0.20944 -0.00340 -0.00000 0.00000 -0.00000 0.20944 D2 -2.95719 -0.00209 0.00025 -0.00012 0.00013 -2.95706 D3 0.10435 0.00068 0.00231 -0.00002 0.00229 0.10664 D4 2.22702 0.00067 0.00246 -0.00008 0.00238 2.22939 D5 -1.99758 0.00068 0.00241 0.00006 0.00247 -1.99512 D6 -3.01140 -0.00067 0.00205 0.00010 0.00216 -3.00924 D7 -0.88874 -0.00068 0.00220 0.00004 0.00224 -0.88650 D8 1.16985 -0.00067 0.00215 0.00018 0.00233 1.17218 D9 3.14147 0.00000 0.00059 -0.00030 0.00029 -3.14143 D10 -0.00237 0.00000 0.00051 -0.00032 0.00019 -0.00218 D11 -3.13051 0.00000 0.00032 -0.00023 0.00009 -3.13041 D12 0.01083 0.00000 0.00006 -0.00006 -0.00000 0.01083 D13 0.01359 0.00000 0.00040 -0.00021 0.00020 0.01378 D14 -3.12826 0.00000 0.00015 -0.00005 0.00010 -3.12816 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003732 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-2.398810D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002181 -0.089998 -0.002277 2 6 0 -0.000646 -0.056861 1.197894 3 8 0 1.139670 -0.118271 1.955857 4 6 0 2.356033 0.030681 1.313821 5 6 0 3.482745 -0.021520 2.004116 6 1 0 4.426139 0.106582 1.493056 7 1 0 3.490600 -0.189452 3.073168 8 1 0 2.285226 0.183250 0.245953 9 6 0 -1.211275 0.019971 2.083225 10 1 0 -2.109688 -0.067127 1.477847 11 1 0 -1.179982 -0.771507 2.833523 12 1 0 -1.215100 0.974252 2.614794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200629 0.000000 3 O 2.266917 1.370620 0.000000 4 C 2.703303 2.361151 1.383450 0.000000 5 C 4.021817 3.575648 2.345568 1.322390 0.000000 6 H 4.678107 4.439624 3.326503 2.079237 1.080548 7 H 4.654865 3.965227 2.603905 2.104995 1.082190 8 H 2.317005 2.487781 2.080141 1.081033 2.137083 9 C 2.413155 1.501778 2.358448 3.649353 4.694870 10 H 2.575437 2.127566 3.284728 4.469802 5.617325 11 H 3.145383 2.139354 2.564723 3.931463 4.794937 12 H 3.074551 2.132065 2.678199 3.916101 4.840893 6 7 8 9 10 6 H 0.000000 7 H 1.860007 0.000000 8 H 2.478841 3.095962 0.000000 9 C 5.668883 4.809518 3.953194 0.000000 10 H 6.538152 5.824365 4.571162 1.086837 0.000000 11 H 5.830651 4.712807 4.428854 1.091038 1.788396 12 H 5.816763 4.869079 4.299928 1.092352 1.782528 11 12 11 H 0.000000 12 H 1.759759 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3927292 2.2312148 1.8278324 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1090661623 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.16D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000042 0.001087 0.000023 Rot= 1.000000 -0.000151 0.000003 0.000027 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574349448 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000210617 0.002892157 -0.000072012 2 6 -0.000284761 -0.005404787 -0.000068143 3 8 -0.000031487 0.004864313 0.000485109 4 6 0.000100769 -0.002355208 -0.000349411 5 6 0.000007584 0.000002157 0.000001939 6 1 -0.000000985 -0.000001048 -0.000000480 7 1 -0.000002445 0.000000135 0.000000111 8 1 0.000000603 0.000002082 0.000000978 9 6 0.000006357 -0.000001524 0.000006649 10 1 -0.000002351 0.000000968 -0.000001213 11 1 -0.000001704 0.000000406 -0.000001887 12 1 -0.000002197 0.000000350 -0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404787 RMS 0.001367163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003397642 RMS 0.000674301 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-08 DEPred=-2.40D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.69D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00042 0.00486 0.02900 0.03136 0.04135 Eigenvalues --- 0.04693 0.06777 0.07365 0.13031 0.15414 Eigenvalues --- 0.16011 0.16089 0.16243 0.16577 0.20661 Eigenvalues --- 0.23231 0.27777 0.28894 0.34484 0.34634 Eigenvalues --- 0.35239 0.35665 0.35810 0.35861 0.37606 Eigenvalues --- 0.44378 0.53475 0.63063 0.996251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.05501835D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.97027 0.02973 0.00000 Iteration 1 RMS(Cart)= 0.00004778 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26886 -0.00001 0.00000 -0.00001 -0.00001 2.26885 R2 2.59010 0.00003 -0.00001 0.00007 0.00007 2.59016 R3 2.83795 0.00000 0.00000 -0.00001 -0.00001 2.83794 R4 2.61434 0.00000 0.00000 -0.00001 -0.00001 2.61434 R5 2.49895 0.00000 -0.00000 0.00001 0.00001 2.49896 R6 2.04286 -0.00000 -0.00000 -0.00000 -0.00000 2.04286 R7 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R8 2.04504 -0.00000 0.00000 -0.00000 -0.00000 2.04504 R9 2.05382 0.00000 -0.00000 0.00001 0.00001 2.05383 R10 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06176 R11 2.06425 -0.00000 -0.00000 -0.00001 -0.00001 2.06424 A1 2.15631 -0.00003 0.00000 -0.00001 -0.00001 2.15630 A2 2.20146 0.00005 -0.00000 0.00002 0.00002 2.20147 A3 1.92512 0.00001 0.00000 -0.00001 -0.00001 1.92511 A4 2.06011 0.00000 0.00000 -0.00001 -0.00000 2.06011 A5 2.09742 -0.00000 -0.00000 0.00000 0.00000 2.09742 A6 1.99988 0.00000 0.00000 0.00001 0.00001 1.99989 A7 2.18588 -0.00000 -0.00000 -0.00001 -0.00001 2.18587 A8 2.08554 0.00000 0.00000 -0.00000 0.00000 2.08554 A9 2.12701 -0.00000 0.00000 -0.00002 -0.00002 2.12700 A10 2.07063 0.00000 -0.00000 0.00002 0.00002 2.07065 A11 1.91124 -0.00000 -0.00000 -0.00000 -0.00000 1.91124 A12 1.92322 0.00000 -0.00000 0.00000 -0.00000 1.92322 A13 1.91176 0.00000 0.00000 0.00001 0.00002 1.91178 A14 1.92690 -0.00000 0.00000 -0.00002 -0.00002 1.92688 A15 1.91577 -0.00000 0.00000 -0.00001 -0.00001 1.91576 A16 1.87464 0.00000 -0.00000 0.00002 0.00002 1.87466 D1 0.20944 -0.00340 0.00000 0.00000 -0.00000 0.20944 D2 -2.95706 -0.00209 -0.00000 -0.00002 -0.00002 -2.95709 D3 0.10664 0.00067 -0.00007 -0.00000 -0.00007 0.10657 D4 2.22939 0.00067 -0.00007 -0.00003 -0.00010 2.22929 D5 -1.99512 0.00068 -0.00007 0.00001 -0.00007 -1.99518 D6 -3.00924 -0.00067 -0.00006 0.00002 -0.00005 -3.00929 D7 -0.88650 -0.00068 -0.00007 -0.00001 -0.00008 -0.88657 D8 1.17218 -0.00067 -0.00007 0.00003 -0.00004 1.17214 D9 -3.14143 -0.00000 -0.00001 -0.00004 -0.00005 -3.14148 D10 -0.00218 0.00000 -0.00001 -0.00001 -0.00002 -0.00220 D11 -3.13041 0.00000 -0.00000 0.00001 0.00000 -3.13041 D12 0.01083 0.00000 0.00000 0.00001 0.00001 0.01083 D13 0.01378 -0.00000 -0.00001 -0.00003 -0.00003 0.01375 D14 -3.12816 -0.00000 -0.00000 -0.00003 -0.00003 -3.12819 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.766842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2006 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3706 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3835 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.081 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.091 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.5472 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.1342 -DE/DX = 0.0 ! ! A3 A(3,2,9) 110.3014 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0358 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.1734 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5847 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.2417 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4925 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.869 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6385 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.5059 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.1925 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.5358 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4032 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.7655 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4091 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 12.0 -DE/DX = -0.0034 ! ! D2 D(9,2,3,4) -169.4272 -DE/DX = -0.0021 ! ! D3 D(1,2,9,10) 6.1103 -DE/DX = 0.0007 ! ! D4 D(1,2,9,11) 127.7348 -DE/DX = 0.0007 ! ! D5 D(1,2,9,12) -114.3117 -DE/DX = 0.0007 ! ! D6 D(3,2,9,10) -172.417 -DE/DX = -0.0007 ! ! D7 D(3,2,9,11) -50.7924 -DE/DX = -0.0007 ! ! D8 D(3,2,9,12) 67.161 -DE/DX = -0.0007 ! ! D9 D(2,3,4,5) -179.9906 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -0.1247 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.3596 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.6203 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.7898 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.2304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02381780 RMS(Int)= 0.01009492 Iteration 2 RMS(Cart)= 0.00055854 RMS(Int)= 0.01008797 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.01008797 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01008797 Iteration 1 RMS(Cart)= 0.00906998 RMS(Int)= 0.00383462 Iteration 2 RMS(Cart)= 0.00345003 RMS(Int)= 0.00426207 Iteration 3 RMS(Cart)= 0.00131086 RMS(Int)= 0.00461484 Iteration 4 RMS(Cart)= 0.00049786 RMS(Int)= 0.00476951 Iteration 5 RMS(Cart)= 0.00018906 RMS(Int)= 0.00483086 Iteration 6 RMS(Cart)= 0.00007179 RMS(Int)= 0.00485451 Iteration 7 RMS(Cart)= 0.00002726 RMS(Int)= 0.00486354 Iteration 8 RMS(Cart)= 0.00001035 RMS(Int)= 0.00486698 Iteration 9 RMS(Cart)= 0.00000393 RMS(Int)= 0.00486828 Iteration 10 RMS(Cart)= 0.00000149 RMS(Int)= 0.00486878 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00486897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012107 -0.152461 -0.004472 2 6 0 -0.000871 -0.074341 1.193611 3 8 0 1.139880 -0.155377 1.949150 4 6 0 2.354145 0.043818 1.316713 5 6 0 3.481161 -0.024836 2.005089 6 1 0 4.422742 0.142867 1.502106 7 1 0 3.491010 -0.245048 3.064677 8 1 0 2.281574 0.247678 0.257476 9 6 0 -1.207121 0.030299 2.082082 10 1 0 -2.108731 -0.062393 1.482302 11 1 0 -1.178762 -0.745649 2.848565 12 1 0 -1.201379 0.995443 2.593677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200679 0.000000 3 O 2.267978 1.370664 0.000000 4 C 2.717205 2.361189 1.383508 0.000000 5 C 4.032065 3.575681 2.345585 1.322400 0.000000 6 H 4.693067 4.439673 3.326557 2.079249 1.080597 7 H 4.658334 3.965257 2.603892 2.105062 1.082275 8 H 2.343012 2.487891 2.080308 1.081114 2.137153 9 C 2.411466 1.501789 2.358083 3.642607 4.689238 10 H 2.571855 2.127571 3.283301 4.467209 5.614411 11 H 3.138913 2.139382 2.556065 3.930809 4.790189 12 H 3.079356 2.132099 2.687247 3.895893 4.828415 6 7 8 9 10 6 H 0.000000 7 H 1.860170 0.000000 8 H 2.478848 3.096109 0.000000 9 C 5.660777 4.807675 3.943024 0.000000 10 H 6.534727 5.821887 4.568492 1.086843 0.000000 11 H 5.829173 4.701498 4.435580 1.091052 1.788395 12 H 5.792163 4.876390 4.260042 1.092367 1.782543 11 12 11 H 0.000000 12 H 1.759796 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3617226 2.2284867 1.8290541 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0497740459 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.31D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.003370 -0.074678 -0.003171 Rot= 0.999968 0.007949 -0.000109 -0.000817 Ang= 0.92 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.573587908 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001438629 0.005569535 -0.000012344 2 6 -0.001969004 -0.011472571 0.000263172 3 8 0.000356650 0.007987139 0.000411397 4 6 0.000144415 -0.003346591 -0.000296325 5 6 0.000143977 0.000081502 -0.000201290 6 1 -0.000032898 0.000123255 0.000057899 7 1 -0.000029050 -0.000121105 -0.000117346 8 1 0.000030740 -0.000175287 -0.000126957 9 6 -0.000082098 0.001331386 -0.000074710 10 1 -0.000020676 0.000021913 0.000010430 11 1 0.000218414 -0.000003176 -0.000104699 12 1 -0.000199100 0.000004000 0.000190772 ------------------------------------------------------------------- Cartesian Forces: Max 0.011472571 RMS 0.002614809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005626986 RMS 0.001185760 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00042 0.00486 0.02900 0.03136 0.04138 Eigenvalues --- 0.04696 0.06776 0.07365 0.13031 0.15414 Eigenvalues --- 0.16011 0.16089 0.16242 0.16578 0.20657 Eigenvalues --- 0.23217 0.27772 0.28891 0.34484 0.34634 Eigenvalues --- 0.35239 0.35663 0.35810 0.35861 0.37579 Eigenvalues --- 0.44373 0.53473 0.63063 0.996251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.38381678D-05 EMin= 4.19457149D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01417235 RMS(Int)= 0.00014588 Iteration 2 RMS(Cart)= 0.00024117 RMS(Int)= 0.00003177 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003177 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000483 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26896 -0.00036 0.00000 -0.00060 -0.00060 2.26836 R2 2.59018 0.00009 0.00000 0.00141 0.00141 2.59159 R3 2.83797 0.00017 0.00000 -0.00029 -0.00029 2.83768 R4 2.61445 0.00004 0.00000 -0.00026 -0.00026 2.61420 R5 2.49897 -0.00007 0.00000 -0.00006 -0.00006 2.49891 R6 2.04301 0.00009 0.00000 0.00018 0.00018 2.04319 R7 2.04203 -0.00004 0.00000 -0.00012 -0.00012 2.04192 R8 2.04520 -0.00009 0.00000 -0.00021 -0.00021 2.04499 R9 2.05384 0.00001 0.00000 0.00015 0.00015 2.05399 R10 2.06179 -0.00007 0.00000 -0.00026 -0.00026 2.06153 R11 2.06427 0.00009 0.00000 0.00024 0.00024 2.06452 A1 2.15792 -0.00137 0.00000 -0.00338 -0.00350 2.15443 A2 2.19857 0.00089 0.00000 0.00298 0.00287 2.20144 A3 1.92462 0.00068 0.00000 0.00205 0.00194 1.92657 A4 2.06004 -0.00047 0.00000 -0.00128 -0.00128 2.05877 A5 2.09736 0.00037 0.00000 0.00174 0.00174 2.09909 A6 1.99996 -0.00016 0.00000 -0.00036 -0.00037 1.99960 A7 2.18586 -0.00021 0.00000 -0.00137 -0.00138 2.18449 A8 2.08547 0.00005 0.00000 0.00008 0.00008 2.08555 A9 2.12699 -0.00006 0.00000 -0.00018 -0.00018 2.12681 A10 2.07072 0.00001 0.00000 0.00010 0.00010 2.07083 A11 1.91122 0.00004 0.00000 0.00079 0.00079 1.91202 A12 1.92323 -0.00043 0.00000 0.00055 0.00055 1.92378 A13 1.91178 0.00044 0.00000 -0.00129 -0.00129 1.91049 A14 1.92687 0.00012 0.00000 0.00105 0.00105 1.92792 A15 1.91576 -0.00013 0.00000 -0.00114 -0.00114 1.91463 A16 1.87466 -0.00005 0.00000 -0.00001 -0.00001 1.87465 D1 0.31416 -0.00563 0.00000 0.00000 0.00000 0.31416 D2 -2.89285 -0.00232 0.00000 0.02621 0.02614 -2.86671 D3 0.08579 0.00173 0.00000 0.04248 0.04251 0.12830 D4 2.20850 0.00162 0.00000 0.04466 0.04468 2.25318 D5 -2.01596 0.00158 0.00000 0.04419 0.04421 -1.97175 D6 -2.98851 -0.00157 0.00000 0.01582 0.01580 -2.97271 D7 -0.86580 -0.00167 0.00000 0.01799 0.01797 -0.84783 D8 1.19292 -0.00172 0.00000 0.01752 0.01750 1.21042 D9 -3.14148 -0.00008 0.00000 -0.00850 -0.00850 3.13320 D10 -0.00220 -0.00009 0.00000 -0.00996 -0.00996 -0.01216 D11 -3.13041 0.00011 0.00000 0.00399 0.00399 -3.12642 D12 0.01083 0.00012 0.00000 0.00378 0.00378 0.01461 D13 0.01375 0.00012 0.00000 0.00561 0.00561 0.01937 D14 -3.12819 0.00013 0.00000 0.00540 0.00540 -3.12279 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.040605 0.001800 NO RMS Displacement 0.014160 0.001200 NO Predicted change in Energy=-4.258558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.008085 -0.142244 -0.005027 2 6 0 -0.001575 -0.086873 1.194041 3 8 0 1.140089 -0.176864 1.948542 4 6 0 2.352460 0.040913 1.318898 5 6 0 3.481109 -0.025083 2.004794 6 1 0 4.419984 0.161102 1.503390 7 1 0 3.494743 -0.260988 3.060841 8 1 0 2.277895 0.255232 0.261767 9 6 0 -1.207093 0.031268 2.081551 10 1 0 -2.109658 -0.070432 1.484530 11 1 0 -1.177618 -0.731238 2.861176 12 1 0 -1.200710 1.005207 2.576473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200364 0.000000 3 O 2.266260 1.371410 0.000000 4 C 2.712655 2.360805 1.383373 0.000000 5 C 4.028347 3.576342 2.346609 1.322368 0.000000 6 H 4.687764 4.439298 3.327174 2.079215 1.080535 7 H 4.656549 3.967303 2.605509 2.104833 1.082161 8 H 2.335566 2.486393 2.080028 1.081212 2.136456 9 C 2.412786 1.501634 2.360143 3.640350 4.689168 10 H 2.576926 2.128067 3.284432 4.466579 5.615105 11 H 3.151166 2.139538 2.551862 3.928904 4.789132 12 H 3.066455 2.131122 2.696467 3.890549 4.827809 6 7 8 9 10 6 H 0.000000 7 H 1.860077 0.000000 8 H 2.477707 3.095484 0.000000 9 C 5.658190 4.811619 3.937881 0.000000 10 H 6.533772 5.824979 4.566380 1.086923 0.000000 11 H 5.828636 4.700208 4.435157 1.090917 1.788999 12 H 5.784135 4.887242 4.245117 1.092495 1.782000 11 12 11 H 0.000000 12 H 1.759781 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3543562 2.2294235 1.8305973 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0700065656 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.34D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001652 0.007204 -0.000066 Rot= 0.999997 -0.002388 0.000166 0.000098 Ang= -0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.573630552 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000552325 0.004326969 -0.000225520 2 6 -0.000704747 -0.008066711 -0.000014338 3 8 -0.000067599 0.007209636 0.001004835 4 6 0.000212837 -0.003482053 -0.000747680 5 6 -0.000002879 0.000007568 0.000002957 6 1 -0.000008864 -0.000004358 -0.000003112 7 1 0.000004671 -0.000002865 0.000005122 8 1 -0.000011669 0.000005317 -0.000017400 9 6 -0.000011392 -0.000025934 -0.000031850 10 1 0.000008658 0.000011040 0.000007332 11 1 0.000015714 0.000007891 0.000007402 12 1 0.000012946 0.000013500 0.000012252 ------------------------------------------------------------------- Cartesian Forces: Max 0.008066711 RMS 0.002043778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005105755 RMS 0.001013668 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.26D-05 DEPred=-4.26D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 5.9970D-01 2.6189D-01 Trust test= 1.00D+00 RLast= 8.73D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00486 0.02903 0.03133 0.04109 Eigenvalues --- 0.04676 0.06782 0.07366 0.13026 0.15413 Eigenvalues --- 0.16012 0.16090 0.16229 0.16592 0.20644 Eigenvalues --- 0.23227 0.27782 0.28837 0.34473 0.34635 Eigenvalues --- 0.35240 0.35660 0.35815 0.35856 0.37460 Eigenvalues --- 0.44371 0.53476 0.63060 0.996441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.35893808D-07 EMin= 4.25269516D-04 Quartic linear search produced a step of 0.01342. Iteration 1 RMS(Cart)= 0.00189440 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26836 0.00002 -0.00001 0.00001 0.00001 2.26837 R2 2.59159 -0.00000 0.00002 0.00004 0.00006 2.59165 R3 2.83768 -0.00002 -0.00000 -0.00011 -0.00011 2.83756 R4 2.61420 -0.00003 -0.00000 -0.00010 -0.00010 2.61410 R5 2.49891 -0.00000 -0.00000 0.00000 0.00000 2.49891 R6 2.04319 0.00002 0.00000 0.00005 0.00005 2.04324 R7 2.04192 -0.00001 -0.00000 -0.00002 -0.00002 2.04190 R8 2.04499 0.00001 -0.00000 0.00002 0.00002 2.04501 R9 2.05399 -0.00001 0.00000 -0.00004 -0.00004 2.05395 R10 2.06153 0.00000 -0.00000 0.00006 0.00006 2.06159 R11 2.06452 0.00002 0.00000 -0.00001 -0.00000 2.06451 A1 2.15443 -0.00015 -0.00005 -0.00023 -0.00028 2.15415 A2 2.20144 0.00019 0.00004 0.00029 0.00033 2.20177 A3 1.92657 0.00004 0.00003 -0.00007 -0.00005 1.92652 A4 2.05877 -0.00006 -0.00002 -0.00015 -0.00017 2.05860 A5 2.09909 0.00001 0.00002 0.00005 0.00007 2.09917 A6 1.99960 -0.00001 -0.00000 -0.00005 -0.00006 1.99954 A7 2.18449 0.00001 -0.00002 0.00000 -0.00001 2.18447 A8 2.08555 -0.00001 0.00000 -0.00009 -0.00009 2.08546 A9 2.12681 0.00001 -0.00000 0.00011 0.00011 2.12691 A10 2.07083 0.00000 0.00000 -0.00002 -0.00002 2.07081 A11 1.91202 0.00001 0.00001 0.00016 0.00017 1.91218 A12 1.92378 -0.00001 0.00001 -0.00035 -0.00034 1.92344 A13 1.91049 -0.00002 -0.00002 0.00008 0.00006 1.91055 A14 1.92792 0.00001 0.00001 -0.00010 -0.00008 1.92783 A15 1.91463 0.00000 -0.00002 0.00033 0.00031 1.91494 A16 1.87465 -0.00000 -0.00000 -0.00012 -0.00012 1.87453 D1 0.31416 -0.00511 0.00000 0.00000 -0.00000 0.31416 D2 -2.86671 -0.00312 0.00035 -0.00024 0.00010 -2.86660 D3 0.12830 0.00101 0.00057 -0.00457 -0.00400 0.12430 D4 2.25318 0.00103 0.00060 -0.00482 -0.00422 2.24897 D5 -1.97175 0.00101 0.00059 -0.00512 -0.00453 -1.97628 D6 -2.97271 -0.00103 0.00021 -0.00431 -0.00409 -2.97681 D7 -0.84783 -0.00101 0.00024 -0.00455 -0.00431 -0.85214 D8 1.21042 -0.00103 0.00023 -0.00485 -0.00462 1.20580 D9 3.13320 0.00000 -0.00011 0.00076 0.00065 3.13385 D10 -0.01216 0.00000 -0.00013 0.00077 0.00064 -0.01152 D11 -3.12642 -0.00000 0.00005 0.00000 0.00005 -3.12637 D12 0.01461 0.00000 0.00005 0.00009 0.00014 0.01475 D13 0.01937 -0.00000 0.00008 -0.00001 0.00007 0.01943 D14 -3.12279 0.00000 0.00007 0.00008 0.00015 -3.12264 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006369 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-4.045759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.007576 -0.144492 -0.004833 2 6 0 -0.001579 -0.087597 1.194170 3 8 0 1.140034 -0.176343 1.948953 4 6 0 2.352273 0.041014 1.319027 5 6 0 3.481062 -0.024480 2.004742 6 1 0 4.419770 0.161450 1.502954 7 1 0 3.495038 -0.259778 3.060931 8 1 0 2.277504 0.254602 0.261736 9 6 0 -1.207148 0.031452 2.081387 10 1 0 -2.109776 -0.067062 1.483964 11 1 0 -1.179460 -0.732935 2.859279 12 1 0 -1.198600 1.004170 2.578667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200368 0.000000 3 O 2.266121 1.371442 0.000000 4 C 2.712178 2.360667 1.383320 0.000000 5 C 4.027827 3.576283 2.346612 1.322368 0.000000 6 H 4.687047 4.439110 3.327114 2.079152 1.080524 7 H 4.656233 3.967464 2.605667 2.104903 1.082172 8 H 2.334936 2.486112 2.079964 1.081238 2.136471 9 C 2.412933 1.501574 2.360081 3.640160 4.689170 10 H 2.577160 2.128120 3.284725 4.466404 5.615201 11 H 3.150034 2.139264 2.553143 3.929950 4.790888 12 H 3.067969 2.131113 2.694320 3.888838 4.825634 6 7 8 9 10 6 H 0.000000 7 H 1.860068 0.000000 8 H 2.477620 3.095556 0.000000 9 C 5.658064 4.811952 3.937477 0.000000 10 H 6.533570 5.825624 4.565690 1.086902 0.000000 11 H 5.830172 4.702709 4.435432 1.090949 1.788956 12 H 5.782163 4.884709 4.244210 1.092493 1.782176 11 12 11 H 0.000000 12 H 1.759728 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3543810 2.2296561 1.8307698 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0756769647 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.34D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000173 -0.002956 0.000028 Rot= 1.000000 0.000411 0.000021 -0.000067 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.573630593 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000483411 0.004320176 -0.000225166 2 6 -0.000623319 -0.008040990 -0.000039057 3 8 -0.000101336 0.007198440 0.001018368 4 6 0.000236741 -0.003482415 -0.000759357 5 6 0.000001476 0.000003736 0.000006274 6 1 0.000000944 -0.000002148 -0.000002970 7 1 -0.000001562 0.000001285 -0.000002363 8 1 -0.000001893 0.000003260 0.000002411 9 6 -0.000005550 -0.000019767 -0.000009880 10 1 0.000004698 0.000004194 0.000001325 11 1 0.000005284 0.000009146 0.000005004 12 1 0.000001107 0.000005082 0.000005410 ------------------------------------------------------------------- Cartesian Forces: Max 0.008040990 RMS 0.002038664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005097741 RMS 0.001011853 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.14D-08 DEPred=-4.05D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.06D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00048 0.00490 0.02908 0.03133 0.04111 Eigenvalues --- 0.04668 0.06676 0.07141 0.12987 0.15367 Eigenvalues --- 0.15959 0.16096 0.16185 0.16578 0.19975 Eigenvalues --- 0.22586 0.27848 0.28313 0.34156 0.34623 Eigenvalues --- 0.35147 0.35685 0.35820 0.35910 0.36993 Eigenvalues --- 0.44348 0.54352 0.63197 0.995291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.01335066D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.12436 0.87564 Iteration 1 RMS(Cart)= 0.00165646 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26837 0.00002 -0.00001 0.00001 0.00001 2.26837 R2 2.59165 0.00002 -0.00005 0.00010 0.00005 2.59170 R3 2.83756 -0.00000 0.00010 -0.00012 -0.00002 2.83754 R4 2.61410 0.00000 0.00009 -0.00008 0.00000 2.61410 R5 2.49891 0.00000 -0.00000 0.00000 0.00000 2.49892 R6 2.04324 -0.00000 -0.00004 0.00004 -0.00000 2.04324 R7 2.04190 0.00000 0.00002 -0.00001 0.00000 2.04190 R8 2.04501 -0.00000 -0.00002 0.00001 -0.00000 2.04500 R9 2.05395 -0.00000 0.00004 -0.00004 -0.00001 2.05394 R10 2.06159 -0.00000 -0.00005 -0.00000 -0.00005 2.06154 R11 2.06451 0.00001 0.00000 0.00006 0.00006 2.06458 A1 2.15415 -0.00007 0.00025 -0.00031 -0.00006 2.15409 A2 2.20177 0.00013 -0.00029 0.00036 0.00007 2.20185 A3 1.92652 0.00002 0.00004 -0.00004 -0.00000 1.92652 A4 2.05860 0.00000 0.00015 -0.00015 -0.00001 2.05859 A5 2.09917 0.00000 -0.00006 0.00007 0.00001 2.09917 A6 1.99954 -0.00000 0.00005 -0.00006 -0.00001 1.99953 A7 2.18447 0.00000 0.00001 -0.00001 0.00001 2.18448 A8 2.08546 -0.00000 0.00008 -0.00009 -0.00001 2.08545 A9 2.12691 -0.00000 -0.00009 0.00009 -0.00000 2.12691 A10 2.07081 0.00000 0.00001 0.00000 0.00001 2.07082 A11 1.91218 0.00000 -0.00015 0.00018 0.00003 1.91222 A12 1.92344 0.00000 0.00030 -0.00006 0.00024 1.92368 A13 1.91055 -0.00000 -0.00006 -0.00022 -0.00027 1.91028 A14 1.92783 0.00001 0.00007 0.00019 0.00026 1.92810 A15 1.91494 -0.00000 -0.00027 0.00003 -0.00024 1.91470 A16 1.87453 -0.00001 0.00010 -0.00014 -0.00003 1.87450 D1 0.31416 -0.00510 0.00000 0.00000 -0.00000 0.31416 D2 -2.86660 -0.00314 -0.00009 0.00036 0.00027 -2.86633 D3 0.12430 0.00101 0.00351 0.00011 0.00362 0.12792 D4 2.24897 0.00102 0.00369 0.00043 0.00412 2.25309 D5 -1.97628 0.00101 0.00397 0.00010 0.00406 -1.97222 D6 -2.97681 -0.00101 0.00359 -0.00025 0.00334 -2.97347 D7 -0.85214 -0.00100 0.00377 0.00007 0.00384 -0.84830 D8 1.20580 -0.00101 0.00405 -0.00026 0.00378 1.20958 D9 3.13385 -0.00000 -0.00057 0.00027 -0.00030 3.13355 D10 -0.01152 0.00000 -0.00056 0.00033 -0.00023 -0.01175 D11 -3.12637 -0.00000 -0.00005 -0.00006 -0.00011 -3.12647 D12 0.01475 0.00000 -0.00012 0.00011 -0.00001 0.01474 D13 0.01943 -0.00000 -0.00006 -0.00013 -0.00019 0.01924 D14 -3.12264 -0.00000 -0.00013 0.00004 -0.00009 -3.12273 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005332 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-3.230710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.007541 -0.142813 -0.005003 2 6 0 -0.001614 -0.087264 1.194069 3 8 0 1.140013 -0.176953 1.948766 4 6 0 2.352268 0.041022 1.319080 5 6 0 3.481038 -0.024994 2.004779 6 1 0 4.419754 0.161329 1.503151 7 1 0 3.494987 -0.261190 3.060766 8 1 0 2.277514 0.255586 0.261986 9 6 0 -1.207130 0.031262 2.081410 10 1 0 -2.109769 -0.069884 1.484452 11 1 0 -1.177859 -0.731255 2.861036 12 1 0 -1.200119 1.005154 2.576484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200372 0.000000 3 O 2.266112 1.371469 0.000000 4 C 2.712138 2.360688 1.383322 0.000000 5 C 4.027814 3.576310 2.346619 1.322370 0.000000 6 H 4.687000 4.439125 3.327117 2.079147 1.080526 7 H 4.656249 3.967497 2.605675 2.104901 1.082169 8 H 2.334841 2.486111 2.079958 1.081237 2.136474 9 C 2.412972 1.501563 2.360091 3.640132 4.689131 10 H 2.577432 2.128131 3.284530 4.466477 5.615146 11 H 3.151204 2.139406 2.551866 3.928847 4.789290 12 H 3.066618 2.130931 2.695854 3.889740 4.827140 6 7 8 9 10 6 H 0.000000 7 H 1.860076 0.000000 8 H 2.477613 3.095556 0.000000 9 C 5.658014 4.811920 3.937431 0.000000 10 H 6.533642 5.825346 4.566027 1.086897 0.000000 11 H 5.828708 4.700675 4.434920 1.090920 1.789093 12 H 5.783344 4.886940 4.244135 1.092526 1.782050 11 12 11 H 0.000000 12 H 1.759711 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3539986 2.2296800 1.8307822 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0753381539 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.34D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000036 0.002151 -0.000056 Rot= 1.000000 -0.000321 0.000006 0.000044 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.573630623 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000466653 0.004315845 -0.000207517 2 6 -0.000591571 -0.008037527 -0.000054366 3 8 -0.000107339 0.007198469 0.001027794 4 6 0.000232479 -0.003474509 -0.000762408 5 6 -0.000000049 -0.000001993 0.000001900 6 1 0.000000292 0.000001326 -0.000000429 7 1 -0.000000578 0.000000005 -0.000001156 8 1 -0.000000153 -0.000000317 0.000000951 9 6 -0.000000241 -0.000002150 -0.000005089 10 1 -0.000000965 0.000000478 0.000000585 11 1 0.000000796 0.000000285 -0.000000586 12 1 0.000000676 0.000000088 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.008037527 RMS 0.002037397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005094812 RMS 0.001011276 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.98D-08 DEPred=-3.23D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 9.35D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00052 0.00492 0.02891 0.03132 0.04027 Eigenvalues --- 0.04706 0.06480 0.07063 0.13014 0.15245 Eigenvalues --- 0.15967 0.16094 0.16143 0.16569 0.20367 Eigenvalues --- 0.22702 0.27760 0.28133 0.34162 0.34622 Eigenvalues --- 0.35163 0.35721 0.35836 0.35945 0.38004 Eigenvalues --- 0.44478 0.54982 0.63284 0.987981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.24408771D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91876 0.08561 -0.00438 Iteration 1 RMS(Cart)= 0.00013626 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26837 0.00001 -0.00000 0.00001 0.00000 2.26838 R2 2.59170 0.00001 -0.00000 0.00001 0.00001 2.59171 R3 2.83754 -0.00000 0.00000 -0.00001 -0.00001 2.83753 R4 2.61410 0.00000 -0.00000 0.00000 0.00000 2.61410 R5 2.49892 -0.00000 -0.00000 -0.00000 -0.00000 2.49892 R6 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R7 2.04190 0.00000 -0.00000 0.00000 0.00000 2.04190 R8 2.04500 -0.00000 0.00000 -0.00000 -0.00000 2.04500 R9 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R10 2.06154 -0.00000 0.00000 -0.00000 0.00000 2.06154 R11 2.06458 0.00000 -0.00001 0.00000 -0.00000 2.06457 A1 2.15409 -0.00005 0.00000 0.00001 0.00002 2.15410 A2 2.20185 0.00010 -0.00000 -0.00002 -0.00002 2.20183 A3 1.92652 0.00002 0.00000 0.00000 0.00000 1.92652 A4 2.05859 0.00000 -0.00000 0.00001 0.00001 2.05860 A5 2.09917 -0.00000 -0.00000 -0.00001 -0.00001 2.09917 A6 1.99953 0.00000 0.00000 -0.00000 -0.00000 1.99953 A7 2.18448 0.00000 -0.00000 0.00001 0.00001 2.18448 A8 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A9 2.12691 -0.00000 0.00000 -0.00001 -0.00001 2.12691 A10 2.07082 0.00000 -0.00000 0.00001 0.00001 2.07083 A11 1.91222 0.00000 -0.00000 0.00001 0.00001 1.91223 A12 1.92368 -0.00000 -0.00002 -0.00001 -0.00003 1.92365 A13 1.91028 -0.00000 0.00002 -0.00001 0.00002 1.91029 A14 1.92810 0.00000 -0.00002 0.00001 -0.00001 1.92808 A15 1.91470 -0.00000 0.00002 -0.00000 0.00002 1.91472 A16 1.87450 0.00000 0.00000 -0.00001 -0.00000 1.87449 D1 0.31416 -0.00509 0.00000 0.00000 -0.00000 0.31416 D2 -2.86633 -0.00314 -0.00002 -0.00002 -0.00004 -2.86637 D3 0.12792 0.00101 -0.00031 -0.00001 -0.00032 0.12760 D4 2.25309 0.00101 -0.00035 0.00000 -0.00035 2.25274 D5 -1.97222 0.00101 -0.00035 -0.00001 -0.00036 -1.97258 D6 -2.97347 -0.00101 -0.00029 0.00000 -0.00028 -2.97375 D7 -0.84830 -0.00101 -0.00033 0.00002 -0.00031 -0.84861 D8 1.20958 -0.00101 -0.00033 0.00000 -0.00033 1.20926 D9 3.13355 -0.00000 0.00003 0.00001 0.00004 3.13359 D10 -0.01175 0.00000 0.00002 0.00003 0.00005 -0.01170 D11 -3.12647 0.00000 0.00001 0.00003 0.00004 -3.12644 D12 0.01474 0.00000 0.00000 0.00001 0.00001 0.01474 D13 0.01924 0.00000 0.00002 0.00001 0.00003 0.01928 D14 -3.12273 -0.00000 0.00001 -0.00001 0.00000 -3.12273 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-4.176248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2004 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3715 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5016 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3833 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0812 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.42 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.1566 -DE/DX = 0.0001 ! ! A3 A(3,2,9) 110.3814 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.9486 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.2738 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5644 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.1615 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4874 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8631 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6495 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.562 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.2187 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4508 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4718 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.7042 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4009 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 18.0 -DE/DX = -0.0051 ! ! D2 D(9,2,3,4) -164.2286 -DE/DX = -0.0031 ! ! D3 D(1,2,9,10) 7.3291 -DE/DX = 0.001 ! ! D4 D(1,2,9,11) 129.0925 -DE/DX = 0.001 ! ! D5 D(1,2,9,12) -112.9998 -DE/DX = 0.001 ! ! D6 D(3,2,9,10) -170.3672 -DE/DX = -0.001 ! ! D7 D(3,2,9,11) -48.6037 -DE/DX = -0.001 ! ! D8 D(3,2,9,12) 69.3039 -DE/DX = -0.001 ! ! D9 D(2,3,4,5) 179.5392 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -0.6733 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.1338 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.8443 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.1026 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.9193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02391991 RMS(Int)= 0.01009640 Iteration 2 RMS(Cart)= 0.00055419 RMS(Int)= 0.01008946 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.01008946 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01008946 Iteration 1 RMS(Cart)= 0.00911578 RMS(Int)= 0.00383525 Iteration 2 RMS(Cart)= 0.00346821 RMS(Int)= 0.00426268 Iteration 3 RMS(Cart)= 0.00131769 RMS(Int)= 0.00461546 Iteration 4 RMS(Cart)= 0.00050037 RMS(Int)= 0.00477010 Iteration 5 RMS(Cart)= 0.00018997 RMS(Int)= 0.00483142 Iteration 6 RMS(Cart)= 0.00007212 RMS(Int)= 0.00485506 Iteration 7 RMS(Cart)= 0.00002738 RMS(Int)= 0.00486408 Iteration 8 RMS(Cart)= 0.00001039 RMS(Int)= 0.00486752 Iteration 9 RMS(Cart)= 0.00000395 RMS(Int)= 0.00486882 Iteration 10 RMS(Cart)= 0.00000150 RMS(Int)= 0.00486932 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00486950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021273 -0.205063 -0.007953 2 6 0 -0.001958 -0.104616 1.188115 3 8 0 1.140326 -0.213455 1.939320 4 6 0 2.349567 0.053918 1.322875 5 6 0 3.478673 -0.028145 2.006295 6 1 0 4.414793 0.197128 1.515809 7 1 0 3.495425 -0.315621 3.049533 8 1 0 2.272343 0.318898 0.277376 9 6 0 -1.201230 0.041526 2.079810 10 1 0 -2.108162 -0.065086 1.490350 11 1 0 -1.173041 -0.704884 2.874932 12 1 0 -1.183921 1.025400 2.554514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200434 0.000000 3 O 2.267433 1.371483 0.000000 4 C 2.731127 2.360712 1.383386 0.000000 5 C 4.042043 3.576319 2.346634 1.322376 0.000000 6 H 4.707684 4.439159 3.327173 2.079157 1.080577 7 H 4.661288 3.967504 2.605667 2.104970 1.082252 8 H 2.369941 2.486213 2.080124 1.081317 2.136547 9 C 2.410780 1.501576 2.359584 3.630601 4.680999 10 H 2.572861 2.128145 3.282721 4.462460 5.610730 11 H 3.144427 2.139418 2.543332 3.923445 4.780266 12 H 3.071161 2.130967 2.704690 3.866037 4.811474 6 7 8 9 10 6 H 0.000000 7 H 1.860231 0.000000 8 H 2.477628 3.095706 0.000000 9 C 5.646418 4.809000 3.923189 0.000000 10 H 6.528273 5.821855 4.561531 1.086901 0.000000 11 H 5.821059 4.687918 4.434647 1.090936 1.789095 12 H 5.754176 4.892817 4.198840 1.092543 1.782085 11 12 11 H 0.000000 12 H 1.759735 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3113045 2.2261333 1.8325113 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9989400666 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.004686 -0.073701 -0.004724 Rot= 0.999969 0.007836 -0.000147 -0.000794 Ang= 0.90 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.572582128 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002031260 0.006922923 -0.000138034 2 6 -0.002868342 -0.013946240 0.000359947 3 8 0.000484109 0.010077506 0.000951719 4 6 0.000303856 -0.004436744 -0.000690490 5 6 0.000183267 0.000125869 -0.000255955 6 1 -0.000033293 0.000089685 0.000059507 7 1 -0.000039852 -0.000079986 -0.000123650 8 1 0.000051803 -0.000146839 -0.000171782 9 6 -0.000110960 0.001340771 -0.000116143 10 1 -0.000030072 0.000041177 0.000013414 11 1 0.000223057 -0.000004666 -0.000099472 12 1 -0.000194833 0.000016543 0.000210938 ------------------------------------------------------------------- Cartesian Forces: Max 0.013946240 RMS 0.003249145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007321092 RMS 0.001520538 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00052 0.00492 0.02890 0.03132 0.04031 Eigenvalues --- 0.04709 0.06480 0.07062 0.13013 0.15245 Eigenvalues --- 0.15966 0.16094 0.16142 0.16570 0.20359 Eigenvalues --- 0.22688 0.27757 0.28126 0.34161 0.34622 Eigenvalues --- 0.35163 0.35720 0.35835 0.35945 0.37972 Eigenvalues --- 0.44472 0.54978 0.63283 0.987971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.41256533D-05 EMin= 5.19277064D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01211610 RMS(Int)= 0.00011457 Iteration 2 RMS(Cart)= 0.00023669 RMS(Int)= 0.00003337 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003337 Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000601 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26849 -0.00047 0.00000 -0.00053 -0.00053 2.26796 R2 2.59173 0.00022 0.00000 0.00223 0.00223 2.59396 R3 2.83757 0.00023 0.00000 -0.00084 -0.00084 2.83673 R4 2.61422 0.00007 0.00000 -0.00032 -0.00032 2.61390 R5 2.49893 -0.00008 0.00000 -0.00012 -0.00012 2.49881 R6 2.04339 0.00013 0.00000 0.00029 0.00029 2.04368 R7 2.04199 -0.00004 0.00000 -0.00006 -0.00006 2.04193 R8 2.04516 -0.00010 0.00000 -0.00033 -0.00033 2.04483 R9 2.05395 0.00001 0.00000 0.00002 0.00002 2.05396 R10 2.06157 -0.00006 0.00000 -0.00007 -0.00007 2.06150 R11 2.06461 0.00010 0.00000 0.00025 0.00025 2.06486 A1 2.15616 -0.00173 0.00000 -0.00419 -0.00430 2.15185 A2 2.19811 0.00114 0.00000 0.00366 0.00356 2.20167 A3 1.92587 0.00089 0.00000 0.00254 0.00243 1.92830 A4 2.05853 -0.00048 0.00000 -0.00141 -0.00141 2.05712 A5 2.09911 0.00047 0.00000 0.00224 0.00224 2.10135 A6 1.99960 -0.00019 0.00000 -0.00060 -0.00060 1.99900 A7 2.18448 -0.00028 0.00000 -0.00165 -0.00165 2.18283 A8 2.08538 0.00006 0.00000 -0.00012 -0.00012 2.08526 A9 2.12690 -0.00008 0.00000 -0.00017 -0.00017 2.12673 A10 2.07090 0.00002 0.00000 0.00029 0.00029 2.07119 A11 1.91222 0.00006 0.00000 0.00178 0.00179 1.91400 A12 1.92366 -0.00044 0.00000 -0.00102 -0.00102 1.92265 A13 1.91029 0.00045 0.00000 -0.00099 -0.00099 1.90931 A14 1.92807 0.00012 0.00000 0.00087 0.00087 1.92895 A15 1.91473 -0.00014 0.00000 0.00011 0.00011 1.91484 A16 1.87449 -0.00006 0.00000 -0.00085 -0.00085 1.87365 D1 0.41888 -0.00732 0.00000 0.00000 0.00000 0.41888 D2 -2.80212 -0.00330 0.00000 0.02648 0.02640 -2.77572 D3 0.10684 0.00206 0.00000 0.02559 0.02562 0.13246 D4 2.23198 0.00197 0.00000 0.02719 0.02722 2.25919 D5 -1.99334 0.00191 0.00000 0.02496 0.02499 -1.96835 D6 -2.95299 -0.00192 0.00000 -0.00124 -0.00127 -2.95426 D7 -0.82786 -0.00201 0.00000 0.00036 0.00033 -0.82753 D8 1.23001 -0.00207 0.00000 -0.00187 -0.00190 1.22811 D9 3.13359 -0.00011 0.00000 -0.01483 -0.01482 3.11877 D10 -0.01171 -0.00013 0.00000 -0.01659 -0.01659 -0.02830 D11 -3.12644 0.00009 0.00000 0.00328 0.00328 -3.12315 D12 0.01474 0.00008 0.00000 0.00253 0.00253 0.01728 D13 0.01928 0.00010 0.00000 0.00525 0.00525 0.02452 D14 -3.12273 0.00010 0.00000 0.00450 0.00450 -3.11823 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.043268 0.001800 NO RMS Displacement 0.012117 0.001200 NO Predicted change in Energy=-4.778846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.017409 -0.198295 -0.009168 2 6 0 -0.003349 -0.118742 1.188261 3 8 0 1.140561 -0.236351 1.937823 4 6 0 2.347396 0.047756 1.324539 5 6 0 3.477885 -0.024228 2.006688 6 1 0 4.410464 0.217503 1.517368 7 1 0 3.498930 -0.318767 3.047696 8 1 0 2.268122 0.315452 0.279728 9 6 0 -1.200744 0.043091 2.079022 10 1 0 -2.109764 -0.055259 1.491329 11 1 0 -1.178950 -0.700442 2.876984 12 1 0 -1.171600 1.028283 2.550705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200151 0.000000 3 O 2.265638 1.372663 0.000000 4 C 2.726099 2.360571 1.383215 0.000000 5 C 4.038694 3.577394 2.347940 1.322314 0.000000 6 H 4.702048 4.438820 3.327918 2.079002 1.080543 7 H 4.660855 3.970323 2.607779 2.104671 1.082079 8 H 2.360306 2.484660 2.079702 1.081469 2.135720 9 C 2.412279 1.501133 2.362146 3.627473 4.679672 10 H 2.578740 2.129052 3.285843 4.461469 5.611450 11 H 3.151381 2.138269 2.545100 3.924920 4.785477 12 H 3.064246 2.129960 2.705737 3.853343 4.798067 6 7 8 9 10 6 H 0.000000 7 H 1.860211 0.000000 8 H 2.476081 3.094959 0.000000 9 C 5.641944 4.812089 3.917227 0.000000 10 H 6.525983 5.826591 4.557552 1.086910 0.000000 11 H 5.825181 4.696528 4.433969 1.090898 1.789613 12 H 5.734509 4.886245 4.182960 1.092674 1.782271 11 12 11 H 0.000000 12 H 1.759262 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2955978 2.2276247 1.8344312 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0175490967 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001443 0.001447 -0.000719 Rot= 0.999999 -0.001696 0.000195 -0.000052 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.572629608 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000979694 0.005651784 -0.000198361 2 6 -0.001126499 -0.010486580 -0.000300649 3 8 -0.000175012 0.009295762 0.001659485 4 6 0.000296127 -0.004498795 -0.001299305 5 6 0.000037610 0.000054990 -0.000029797 6 1 -0.000018149 -0.000041917 0.000009044 7 1 0.000010101 -0.000006572 0.000039400 8 1 0.000004241 0.000017721 -0.000025373 9 6 0.000048917 0.000046445 0.000164963 10 1 0.000014704 -0.000007145 -0.000023926 11 1 -0.000042648 -0.000017811 0.000014270 12 1 -0.000029085 -0.000007883 -0.000009750 ------------------------------------------------------------------- Cartesian Forces: Max 0.010486580 RMS 0.002664199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006724957 RMS 0.001336176 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.75D-05 DEPred=-4.78D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 5.9970D-01 1.7349D-01 Trust test= 9.94D-01 RLast= 5.78D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00490 0.02907 0.03131 0.04107 Eigenvalues --- 0.04664 0.06461 0.07099 0.13016 0.15253 Eigenvalues --- 0.15966 0.16096 0.16168 0.16587 0.20293 Eigenvalues --- 0.22694 0.27772 0.28217 0.34163 0.34624 Eigenvalues --- 0.35163 0.35710 0.35835 0.35946 0.37510 Eigenvalues --- 0.44474 0.54986 0.63285 0.985841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.04528751D-07 EMin= 5.20824891D-04 Quartic linear search produced a step of 0.00446. Iteration 1 RMS(Cart)= 0.00263349 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26796 -0.00019 -0.00000 -0.00017 -0.00017 2.26779 R2 2.59396 -0.00009 0.00001 -0.00016 -0.00015 2.59380 R3 2.83673 0.00009 -0.00000 0.00025 0.00024 2.83697 R4 2.61390 -0.00005 -0.00000 -0.00012 -0.00012 2.61378 R5 2.49881 0.00003 -0.00000 0.00006 0.00006 2.49887 R6 2.04368 0.00003 0.00000 0.00006 0.00006 2.04374 R7 2.04193 -0.00003 -0.00000 -0.00008 -0.00008 2.04185 R8 2.04483 0.00004 -0.00000 0.00011 0.00011 2.04494 R9 2.05396 0.00000 0.00000 -0.00001 -0.00001 2.05395 R10 2.06150 0.00002 -0.00000 0.00013 0.00013 2.06163 R11 2.06486 -0.00001 0.00000 -0.00009 -0.00009 2.06476 A1 2.15185 -0.00027 -0.00002 -0.00041 -0.00043 2.15142 A2 2.20167 0.00036 0.00002 0.00057 0.00058 2.20225 A3 1.92830 0.00004 0.00001 -0.00018 -0.00017 1.92813 A4 2.05712 -0.00008 -0.00001 -0.00012 -0.00013 2.05699 A5 2.10135 0.00000 0.00001 0.00002 0.00003 2.10138 A6 1.99900 0.00001 -0.00000 0.00007 0.00007 1.99907 A7 2.18283 -0.00001 -0.00001 -0.00010 -0.00010 2.18272 A8 2.08526 0.00000 -0.00000 -0.00000 -0.00000 2.08526 A9 2.12673 0.00001 -0.00000 0.00012 0.00012 2.12686 A10 2.07119 -0.00001 0.00000 -0.00012 -0.00012 2.07107 A11 1.91400 -0.00007 0.00001 -0.00050 -0.00049 1.91351 A12 1.92265 0.00006 -0.00000 0.00007 0.00006 1.92271 A13 1.90931 0.00004 -0.00000 0.00056 0.00056 1.90986 A14 1.92895 -0.00001 0.00000 -0.00041 -0.00041 1.92854 A15 1.91484 -0.00000 0.00000 0.00023 0.00023 1.91507 A16 1.87365 -0.00001 -0.00000 0.00008 0.00008 1.87372 D1 0.41888 -0.00672 0.00000 0.00000 -0.00000 0.41888 D2 -2.77572 -0.00413 0.00012 -0.00041 -0.00029 -2.77601 D3 0.13246 0.00133 0.00011 -0.00524 -0.00513 0.12734 D4 2.25919 0.00131 0.00012 -0.00604 -0.00592 2.25328 D5 -1.96835 0.00135 0.00011 -0.00556 -0.00545 -1.97380 D6 -2.95426 -0.00133 -0.00001 -0.00478 -0.00479 -2.95904 D7 -0.82753 -0.00136 0.00000 -0.00558 -0.00557 -0.83310 D8 1.22811 -0.00131 -0.00001 -0.00510 -0.00511 1.22301 D9 3.11877 0.00000 -0.00007 -0.00036 -0.00042 3.11834 D10 -0.02830 -0.00001 -0.00007 -0.00057 -0.00064 -0.02894 D11 -3.12315 -0.00004 0.00001 -0.00098 -0.00097 -3.12412 D12 0.01728 -0.00001 0.00001 -0.00028 -0.00027 0.01701 D13 0.02452 -0.00003 0.00002 -0.00075 -0.00073 0.02380 D14 -3.11823 0.00000 0.00002 -0.00005 -0.00003 -3.11826 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008158 0.001800 NO RMS Displacement 0.002634 0.001200 NO Predicted change in Energy=-1.860665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.016774 -0.200038 -0.008896 2 6 0 -0.003282 -0.119110 1.188357 3 8 0 1.140527 -0.235894 1.938054 4 6 0 2.347248 0.047568 1.324392 5 6 0 3.477793 -0.023149 2.006639 6 1 0 4.410366 0.217195 1.516712 7 1 0 3.499033 -0.315913 3.048206 8 1 0 2.268020 0.313518 0.279097 9 6 0 -1.200719 0.043288 2.079176 10 1 0 -2.109452 -0.050942 1.490378 11 1 0 -1.181734 -0.703213 2.874527 12 1 0 -1.169484 1.026690 2.554336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200061 0.000000 3 O 2.265225 1.372582 0.000000 4 C 2.725356 2.360355 1.383151 0.000000 5 C 4.038028 3.577244 2.347930 1.322344 0.000000 6 H 4.701184 4.438603 3.327862 2.078994 1.080502 7 H 4.660493 3.970387 2.607948 2.104818 1.082138 8 H 2.359441 2.484499 2.079719 1.081503 2.135720 9 C 2.412670 1.501262 2.362052 3.627366 4.679546 10 H 2.578635 2.128807 3.285877 4.460878 5.611115 11 H 3.150309 2.138479 2.547207 3.926869 4.788205 12 H 3.066555 2.130442 2.703715 3.852123 4.795761 6 7 8 9 10 6 H 0.000000 7 H 1.860162 0.000000 8 H 2.476008 3.095083 0.000000 9 C 5.641886 4.812038 3.917328 0.000000 10 H 6.525383 5.826847 4.556566 1.086904 0.000000 11 H 5.827726 4.699973 4.435178 1.090966 1.789410 12 H 5.732946 4.882780 4.183511 1.092627 1.782368 11 12 11 H 0.000000 12 H 1.759329 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2945716 2.2280240 1.8346282 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0254322353 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000162 -0.002336 0.000039 Rot= 1.000000 0.000342 0.000007 -0.000068 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.572629800 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000840879 0.005661769 -0.000343338 2 6 -0.001077795 -0.010490293 -0.000108125 3 8 -0.000131387 0.009321307 0.001734147 4 6 0.000372719 -0.004515586 -0.001295892 5 6 0.000009023 0.000012106 -0.000000290 6 1 0.000000994 -0.000002814 0.000000624 7 1 -0.000002759 -0.000000544 -0.000000349 8 1 0.000002068 0.000006610 0.000000983 9 6 0.000009628 0.000013132 0.000045628 10 1 -0.000014002 -0.000003879 -0.000006469 11 1 -0.000002692 0.000000550 -0.000012959 12 1 -0.000006675 -0.000002359 -0.000013962 ------------------------------------------------------------------- Cartesian Forces: Max 0.010490293 RMS 0.002667831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006718906 RMS 0.001333920 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.93D-07 DEPred=-1.86D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.32D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00055 0.00491 0.02852 0.03129 0.04103 Eigenvalues --- 0.04746 0.06289 0.07006 0.12921 0.15359 Eigenvalues --- 0.15960 0.16099 0.16275 0.16600 0.19912 Eigenvalues --- 0.22470 0.27939 0.28217 0.34156 0.34441 Eigenvalues --- 0.34999 0.35642 0.35827 0.36039 0.36298 Eigenvalues --- 0.45217 0.56361 0.63375 0.957471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.76664820D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.08683 0.91317 Iteration 1 RMS(Cart)= 0.00214290 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26779 -0.00005 0.00016 -0.00023 -0.00007 2.26772 R2 2.59380 0.00004 0.00014 -0.00002 0.00012 2.59392 R3 2.83697 0.00002 -0.00022 0.00026 0.00004 2.83701 R4 2.61378 -0.00001 0.00011 -0.00015 -0.00004 2.61374 R5 2.49887 0.00001 -0.00005 0.00007 0.00001 2.49888 R6 2.04374 0.00000 -0.00006 0.00006 0.00001 2.04375 R7 2.04185 -0.00000 0.00007 -0.00008 -0.00001 2.04185 R8 2.04494 -0.00000 -0.00010 0.00011 0.00001 2.04495 R9 2.05395 0.00002 0.00001 0.00004 0.00006 2.05401 R10 2.06163 -0.00001 -0.00012 0.00004 -0.00008 2.06155 R11 2.06476 -0.00001 0.00008 -0.00006 0.00002 2.06479 A1 2.15142 -0.00012 0.00039 -0.00044 -0.00004 2.15138 A2 2.20225 0.00020 -0.00053 0.00056 0.00003 2.20228 A3 1.92813 0.00005 0.00015 -0.00012 0.00003 1.92817 A4 2.05699 0.00000 0.00012 -0.00015 -0.00003 2.05696 A5 2.10138 0.00000 -0.00003 0.00003 -0.00000 2.10138 A6 1.99907 0.00000 -0.00007 0.00010 0.00003 1.99910 A7 2.18272 -0.00000 0.00010 -0.00012 -0.00003 2.18270 A8 2.08526 0.00000 0.00000 0.00002 0.00002 2.08528 A9 2.12686 -0.00000 -0.00011 0.00008 -0.00003 2.12683 A10 2.07107 0.00000 0.00011 -0.00010 0.00001 2.07108 A11 1.91351 -0.00000 0.00045 -0.00048 -0.00003 1.91348 A12 1.92271 -0.00000 -0.00006 0.00038 0.00032 1.92303 A13 1.90986 0.00000 -0.00051 0.00023 -0.00028 1.90959 A14 1.92854 -0.00000 0.00037 -0.00022 0.00016 1.92870 A15 1.91507 -0.00000 -0.00021 -0.00014 -0.00035 1.91472 A16 1.87372 0.00001 -0.00007 0.00024 0.00017 1.87389 D1 0.41888 -0.00672 0.00000 0.00000 -0.00000 0.41888 D2 -2.77601 -0.00413 0.00027 0.00012 0.00039 -2.77562 D3 0.12734 0.00134 0.00468 0.00019 0.00487 0.13220 D4 2.25328 0.00133 0.00540 -0.00015 0.00525 2.25853 D5 -1.97380 0.00134 0.00497 0.00051 0.00548 -1.96832 D6 -2.95904 -0.00133 0.00437 0.00009 0.00446 -2.95458 D7 -0.83310 -0.00134 0.00509 -0.00025 0.00484 -0.82826 D8 1.22301 -0.00133 0.00466 0.00041 0.00507 1.22808 D9 3.11834 -0.00001 0.00039 -0.00098 -0.00060 3.11775 D10 -0.02894 0.00000 0.00059 -0.00107 -0.00049 -0.02943 D11 -3.12412 0.00000 0.00088 -0.00099 -0.00011 -3.12423 D12 0.01701 0.00000 0.00025 -0.00022 0.00002 0.01703 D13 0.02380 -0.00001 0.00066 -0.00089 -0.00023 0.02357 D14 -3.11826 -0.00000 0.00003 -0.00012 -0.00010 -3.11836 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006929 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-6.305446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.016790 -0.197734 -0.009131 2 6 0 -0.003306 -0.118652 1.188209 3 8 0 1.140557 -0.236759 1.937728 4 6 0 2.347261 0.047485 1.324444 5 6 0 3.477778 -0.023779 2.006696 6 1 0 4.410369 0.217087 1.517068 7 1 0 3.498958 -0.317629 3.047962 8 1 0 2.268087 0.314600 0.279438 9 6 0 -1.200676 0.043092 2.079272 10 1 0 -2.109497 -0.054608 1.491119 11 1 0 -1.179672 -0.701091 2.876684 12 1 0 -1.171526 1.027990 2.551486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200024 0.000000 3 O 2.265222 1.372643 0.000000 4 C 2.725306 2.360366 1.383129 0.000000 5 C 4.038047 3.577270 2.347917 1.322352 0.000000 6 H 4.701180 4.438625 3.327852 2.079010 1.080499 7 H 4.660545 3.970406 2.607914 2.104811 1.082142 8 H 2.359326 2.484511 2.079722 1.081506 2.135714 9 C 2.412677 1.501283 2.362144 3.627347 4.679495 10 H 2.578887 2.128825 3.285649 4.461042 5.611097 11 H 3.151759 2.138696 2.545723 3.925439 4.786175 12 H 3.064730 2.130270 2.705923 3.853426 4.797816 6 7 8 9 10 6 H 0.000000 7 H 1.860169 0.000000 8 H 2.476006 3.095074 0.000000 9 C 5.641823 4.811969 3.917325 0.000000 10 H 6.525575 5.826466 4.557162 1.086933 0.000000 11 H 5.825819 4.697442 4.434451 1.090924 1.789498 12 H 5.734556 4.885755 4.183547 1.092639 1.782185 11 12 11 H 0.000000 12 H 1.759415 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2942573 2.2280207 1.8346371 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0249219666 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000034 0.002918 -0.000037 Rot= 1.000000 -0.000434 0.000002 0.000062 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.572629860 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000830274 0.005648807 -0.000379060 2 6 -0.001053210 -0.010471956 -0.000061374 3 8 -0.000163376 0.009319296 0.001744542 4 6 0.000389067 -0.004499590 -0.001304686 5 6 0.000001005 0.000000639 0.000000546 6 1 0.000001845 0.000001090 0.000000329 7 1 -0.000000767 0.000000414 -0.000002528 8 1 0.000000795 0.000002111 0.000001524 9 6 -0.000002586 -0.000001269 0.000013476 10 1 -0.000003747 0.000000826 -0.000001419 11 1 0.000000640 -0.000000493 -0.000006946 12 1 0.000000059 0.000000126 -0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.010471956 RMS 0.002664252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006714798 RMS 0.001333073 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.99D-08 DEPred=-6.31D-08 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.23D-02 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00062 0.00493 0.02822 0.03127 0.04077 Eigenvalues --- 0.04773 0.06114 0.06957 0.12772 0.15365 Eigenvalues --- 0.15927 0.16092 0.16347 0.16614 0.19927 Eigenvalues --- 0.22576 0.27937 0.28217 0.33878 0.34226 Eigenvalues --- 0.34955 0.35693 0.35823 0.36063 0.36290 Eigenvalues --- 0.45008 0.56759 0.63220 0.954971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.41680579D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92060 0.08958 -0.01018 Iteration 1 RMS(Cart)= 0.00019567 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26772 -0.00000 0.00000 -0.00001 -0.00001 2.26771 R2 2.59392 0.00002 -0.00001 0.00004 0.00003 2.59395 R3 2.83701 0.00000 -0.00000 0.00001 0.00001 2.83702 R4 2.61374 -0.00000 0.00000 -0.00002 -0.00001 2.61372 R5 2.49888 0.00000 -0.00000 0.00000 0.00000 2.49888 R6 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R7 2.04185 0.00000 -0.00000 0.00000 0.00000 2.04185 R8 2.04495 -0.00000 0.00000 -0.00001 -0.00001 2.04495 R9 2.05401 0.00000 -0.00000 0.00001 0.00001 2.05402 R10 2.06155 -0.00000 0.00001 -0.00001 -0.00001 2.06154 R11 2.06479 -0.00000 -0.00000 -0.00001 -0.00001 2.06478 A1 2.15138 -0.00010 -0.00000 0.00000 0.00000 2.15138 A2 2.20228 0.00019 0.00000 -0.00000 0.00000 2.20228 A3 1.92817 0.00004 -0.00000 -0.00000 -0.00001 1.92816 A4 2.05696 0.00001 0.00000 0.00001 0.00001 2.05696 A5 2.10138 0.00000 0.00000 0.00001 0.00001 2.10139 A6 1.99910 0.00000 -0.00000 0.00001 0.00000 1.99910 A7 2.18270 -0.00000 0.00000 -0.00002 -0.00001 2.18268 A8 2.08528 0.00000 -0.00000 0.00001 0.00001 2.08529 A9 2.12683 -0.00000 0.00000 -0.00001 -0.00001 2.12682 A10 2.07108 -0.00000 -0.00000 0.00000 -0.00000 2.07108 A11 1.91348 0.00000 -0.00000 0.00000 0.00000 1.91348 A12 1.92303 -0.00000 -0.00002 -0.00002 -0.00004 1.92299 A13 1.90959 -0.00000 0.00003 -0.00001 0.00001 1.90960 A14 1.92870 0.00000 -0.00002 -0.00002 -0.00003 1.92866 A15 1.91472 -0.00000 0.00003 -0.00001 0.00002 1.91474 A16 1.87389 0.00001 -0.00001 0.00006 0.00005 1.87394 D1 0.41888 -0.00671 0.00000 0.00000 -0.00000 0.41888 D2 -2.77562 -0.00414 -0.00003 0.00000 -0.00003 -2.77565 D3 0.13220 0.00133 -0.00044 0.00001 -0.00043 0.13177 D4 2.25853 0.00133 -0.00048 -0.00002 -0.00050 2.25803 D5 -1.96832 0.00133 -0.00049 0.00003 -0.00046 -1.96878 D6 -2.95458 -0.00133 -0.00040 -0.00000 -0.00040 -2.95499 D7 -0.82826 -0.00133 -0.00044 -0.00003 -0.00047 -0.82873 D8 1.22808 -0.00133 -0.00045 0.00002 -0.00043 1.22765 D9 3.11775 -0.00000 0.00004 -0.00001 0.00003 3.11778 D10 -0.02943 0.00000 0.00003 0.00005 0.00008 -0.02935 D11 -3.12423 0.00000 -0.00000 0.00004 0.00004 -3.12419 D12 0.01703 0.00000 -0.00000 0.00004 0.00003 0.01706 D13 0.02357 -0.00000 0.00001 -0.00003 -0.00002 0.02355 D14 -3.11836 -0.00000 0.00001 -0.00003 -0.00003 -3.11838 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-7.839084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5013 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0815 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0821 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.265 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.1814 -DE/DX = 0.0002 ! ! A3 A(3,2,9) 110.4757 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.855 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.4 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5398 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.0593 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4778 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8581 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.664 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.6344 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.1815 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4114 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.5062 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.7055 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.3663 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 24.0 -DE/DX = -0.0067 ! ! D2 D(9,2,3,4) -159.0312 -DE/DX = -0.0041 ! ! D3 D(1,2,9,10) 7.5746 -DE/DX = 0.0013 ! ! D4 D(1,2,9,11) 129.4042 -DE/DX = 0.0013 ! ! D5 D(1,2,9,12) -112.7762 -DE/DX = 0.0013 ! ! D6 D(3,2,9,10) -169.2852 -DE/DX = -0.0013 ! ! D7 D(3,2,9,11) -47.4557 -DE/DX = -0.0013 ! ! D8 D(3,2,9,12) 70.3639 -DE/DX = -0.0013 ! ! D9 D(2,3,4,5) 178.6338 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -1.6862 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.0053 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.9757 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.3504 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.6687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02406897 RMS(Int)= 0.01009824 Iteration 2 RMS(Cart)= 0.00054798 RMS(Int)= 0.01009134 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.01009134 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01009134 Iteration 1 RMS(Cart)= 0.00917986 RMS(Int)= 0.00383634 Iteration 2 RMS(Cart)= 0.00349358 RMS(Int)= 0.00426382 Iteration 3 RMS(Cart)= 0.00132733 RMS(Int)= 0.00461669 Iteration 4 RMS(Cart)= 0.00050399 RMS(Int)= 0.00477135 Iteration 5 RMS(Cart)= 0.00019132 RMS(Int)= 0.00483267 Iteration 6 RMS(Cart)= 0.00007262 RMS(Int)= 0.00485631 Iteration 7 RMS(Cart)= 0.00002757 RMS(Int)= 0.00486533 Iteration 8 RMS(Cart)= 0.00001046 RMS(Int)= 0.00486876 Iteration 9 RMS(Cart)= 0.00000397 RMS(Int)= 0.00487006 Iteration 10 RMS(Cart)= 0.00000151 RMS(Int)= 0.00487056 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00487074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034349 -0.259583 -0.012686 2 6 0 -0.003795 -0.135815 1.180605 3 8 0 1.141022 -0.272498 1.925541 4 6 0 2.343774 0.060085 1.328909 5 6 0 3.474575 -0.026770 2.008892 6 1 0 4.403801 0.252230 1.533192 7 1 0 3.499270 -0.370742 3.034699 8 1 0 2.261517 0.376656 0.297966 9 6 0 -1.192998 0.053257 2.077248 10 1 0 -2.107063 -0.049970 1.498219 11 1 0 -1.171148 -0.674375 2.889785 12 1 0 -1.153064 1.047524 2.528608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200081 0.000000 3 O 2.266801 1.372668 0.000000 4 C 2.749097 2.360393 1.383183 0.000000 5 C 4.056295 3.577291 2.347936 1.322358 0.000000 6 H 4.727458 4.438671 3.327913 2.079028 1.080551 7 H 4.667481 3.970431 2.607915 2.104875 1.082222 8 H 2.402562 2.484616 2.079883 1.081585 2.135774 9 C 2.410013 1.501306 2.361521 3.615082 4.668760 10 H 2.573503 2.128846 3.283623 4.455416 5.604999 11 H 3.144631 2.138704 2.537203 3.915411 4.772641 12 H 3.068913 2.130310 2.714586 3.826512 4.779044 6 7 8 9 10 6 H 0.000000 7 H 1.860320 0.000000 8 H 2.476014 3.095213 0.000000 9 C 5.626699 4.807689 3.899245 0.000000 10 H 6.517967 5.821910 4.550507 1.086943 0.000000 11 H 5.811969 4.682520 4.427796 1.090936 1.789490 12 H 5.701061 4.889971 4.133424 1.092652 1.782220 11 12 11 H 0.000000 12 H 1.759464 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2416362 2.2237513 1.8367695 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9336752625 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.006013 -0.072221 -0.006219 Rot= 0.999970 0.007659 -0.000187 -0.000763 Ang= 0.88 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.571311635 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002655408 0.008140860 -0.000327271 2 6 -0.003868068 -0.016163942 0.000462484 3 8 0.000642226 0.011867462 0.001622993 4 6 0.000490996 -0.005375189 -0.001209784 5 6 0.000218613 0.000172763 -0.000286344 6 1 -0.000031211 0.000050779 0.000054298 7 1 -0.000050139 -0.000038159 -0.000120708 8 1 0.000079179 -0.000112965 -0.000198315 9 6 -0.000132916 0.001371421 -0.000136264 10 1 -0.000038626 0.000063820 0.000014151 11 1 0.000229975 -0.000007789 -0.000103376 12 1 -0.000195438 0.000030939 0.000228135 ------------------------------------------------------------------- Cartesian Forces: Max 0.016163942 RMS 0.003824925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008884039 RMS 0.001830216 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00493 0.02822 0.03127 0.04081 Eigenvalues --- 0.04776 0.06114 0.06956 0.12770 0.15366 Eigenvalues --- 0.15927 0.16092 0.16347 0.16612 0.19918 Eigenvalues --- 0.22564 0.27932 0.28209 0.33873 0.34222 Eigenvalues --- 0.34954 0.35690 0.35821 0.36062 0.36283 Eigenvalues --- 0.44990 0.56751 0.63217 0.954971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.08108711D-04 EMin= 6.19631992D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01659444 RMS(Int)= 0.00016251 Iteration 2 RMS(Cart)= 0.00028918 RMS(Int)= 0.00003542 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003542 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000754 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26783 -0.00058 0.00000 -0.00114 -0.00114 2.26669 R2 2.59397 0.00040 0.00000 0.00294 0.00294 2.59691 R3 2.83706 0.00029 0.00000 -0.00035 -0.00035 2.83671 R4 2.61384 0.00010 0.00000 -0.00078 -0.00078 2.61306 R5 2.49890 -0.00008 0.00000 -0.00005 -0.00005 2.49884 R6 2.04390 0.00015 0.00000 0.00043 0.00043 2.04433 R7 2.04195 -0.00004 0.00000 -0.00010 -0.00010 2.04185 R8 2.04510 -0.00010 0.00000 -0.00026 -0.00026 2.04485 R9 2.05402 0.00002 0.00000 0.00021 0.00021 2.05423 R10 2.06157 -0.00007 0.00000 0.00001 0.00001 2.06158 R11 2.06481 0.00012 0.00000 -0.00006 -0.00006 2.06475 A1 2.15386 -0.00201 0.00000 -0.00506 -0.00518 2.14868 A2 2.19775 0.00137 0.00000 0.00469 0.00458 2.20233 A3 1.92735 0.00105 0.00000 0.00277 0.00266 1.93001 A4 2.05690 -0.00039 0.00000 -0.00130 -0.00130 2.05559 A5 2.10133 0.00053 0.00000 0.00272 0.00272 2.10404 A6 1.99917 -0.00019 0.00000 -0.00038 -0.00038 1.99879 A7 2.18267 -0.00034 0.00000 -0.00235 -0.00235 2.18032 A8 2.08523 0.00006 0.00000 0.00003 0.00003 2.08526 A9 2.12681 -0.00009 0.00000 -0.00018 -0.00018 2.12663 A10 2.07115 0.00003 0.00000 0.00015 0.00015 2.07130 A11 1.91347 0.00008 0.00000 0.00141 0.00141 1.91489 A12 1.92300 -0.00045 0.00000 -0.00169 -0.00170 1.92130 A13 1.90960 0.00045 0.00000 -0.00014 -0.00014 1.90946 A14 1.92865 0.00013 0.00000 -0.00018 -0.00018 1.92848 A15 1.91475 -0.00015 0.00000 0.00066 0.00066 1.91541 A16 1.87394 -0.00006 0.00000 -0.00010 -0.00010 1.87384 D1 0.52360 -0.00888 0.00000 0.00000 0.00000 0.52360 D2 -2.71138 -0.00418 0.00000 0.02675 0.02665 -2.68474 D3 0.11105 0.00237 0.00000 0.01274 0.01278 0.12383 D4 2.23730 0.00229 0.00000 0.01235 0.01238 2.24968 D5 -1.98950 0.00222 0.00000 0.01114 0.01118 -1.97832 D6 -2.93427 -0.00226 0.00000 -0.01419 -0.01423 -2.94850 D7 -0.80802 -0.00233 0.00000 -0.01459 -0.01462 -0.82264 D8 1.24837 -0.00241 0.00000 -0.01579 -0.01583 1.23254 D9 3.11777 -0.00015 0.00000 -0.02260 -0.02259 3.09518 D10 -0.02935 -0.00017 0.00000 -0.02441 -0.02441 -0.05376 D11 -3.12419 0.00005 0.00000 0.00087 0.00087 -3.12332 D12 0.01706 0.00005 0.00000 0.00098 0.00098 0.01804 D13 0.02355 0.00007 0.00000 0.00287 0.00287 0.02642 D14 -3.11838 0.00007 0.00000 0.00298 0.00298 -3.11540 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.046816 0.001800 NO RMS Displacement 0.016605 0.001200 NO Predicted change in Energy=-5.507740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.031111 -0.253623 -0.014585 2 6 0 -0.005814 -0.150603 1.180194 3 8 0 1.141553 -0.297272 1.922174 4 6 0 2.341313 0.050602 1.329202 5 6 0 3.472718 -0.018890 2.010122 6 1 0 4.398062 0.273333 1.534912 7 1 0 3.501509 -0.361556 3.036114 8 1 0 2.257997 0.362949 0.296818 9 6 0 -1.191655 0.055308 2.077272 10 1 0 -2.108028 -0.025757 1.498156 11 1 0 -1.183281 -0.679270 2.883791 12 1 0 -1.131722 1.044779 2.536805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199479 0.000000 3 O 2.264526 1.374226 0.000000 4 C 2.743485 2.360443 1.382771 0.000000 5 C 4.053561 3.578591 2.349375 1.322331 0.000000 6 H 4.721885 4.438432 3.328726 2.078977 1.080500 7 H 4.668813 3.973696 2.610439 2.104633 1.082086 8 H 2.391055 2.483733 2.079452 1.081813 2.134657 9 C 2.412087 1.501121 2.364789 3.611300 4.665446 10 H 2.579515 2.129787 3.288357 4.453202 5.604185 11 H 3.147897 2.137326 2.544697 3.920742 4.783067 12 H 3.067047 2.130023 2.710470 3.809023 4.754961 6 7 8 9 10 6 H 0.000000 7 H 1.860242 0.000000 8 H 2.474023 3.094346 0.000000 9 C 5.620198 4.808216 3.894195 0.000000 10 H 6.513066 5.826233 4.544940 1.087054 0.000000 11 H 5.820509 4.698021 4.429565 1.090940 1.789475 12 H 5.672515 4.867640 4.119784 1.092618 1.782698 11 12 11 H 0.000000 12 H 1.759376 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2141609 2.2260591 1.8390748 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9524221063 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.65D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000869 -0.000760 -0.001332 Rot= 0.999999 -0.001478 0.000157 -0.000143 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.571366878 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001362995 0.006823821 -0.000722683 2 6 -0.001762063 -0.012602789 0.000089498 3 8 -0.000247712 0.011067548 0.002576681 4 6 0.000585589 -0.005280090 -0.001987635 5 6 0.000029081 0.000000066 0.000024132 6 1 -0.000023068 -0.000017141 -0.000007354 7 1 0.000002213 -0.000002181 0.000018536 8 1 -0.000013197 -0.000005908 -0.000021207 9 6 -0.000003152 -0.000035821 -0.000099489 10 1 0.000058059 0.000014944 0.000003960 11 1 0.000010418 0.000022030 0.000064238 12 1 0.000000837 0.000015520 0.000061324 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602789 RMS 0.003215754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008191277 RMS 0.001626791 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.52D-05 DEPred=-5.51D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 5.9970D-01 1.6512D-01 Trust test= 1.00D+00 RLast= 5.50D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00492 0.02822 0.03129 0.04073 Eigenvalues --- 0.04733 0.06142 0.06946 0.12817 0.15366 Eigenvalues --- 0.15926 0.16089 0.16351 0.16633 0.19880 Eigenvalues --- 0.22568 0.27920 0.28220 0.33987 0.34237 Eigenvalues --- 0.34968 0.35686 0.35828 0.36091 0.36218 Eigenvalues --- 0.44948 0.56761 0.63219 0.956061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.23535419D-07 EMin= 6.19562976D-04 Quartic linear search produced a step of 0.01617. Iteration 1 RMS(Cart)= 0.00049344 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26669 0.00010 -0.00002 0.00015 0.00013 2.26682 R2 2.59691 -0.00001 0.00005 0.00004 0.00009 2.59700 R3 2.83671 -0.00003 -0.00001 -0.00016 -0.00016 2.83654 R4 2.61306 0.00002 -0.00001 0.00004 0.00003 2.61309 R5 2.49884 0.00003 -0.00000 0.00005 0.00005 2.49889 R6 2.04433 0.00002 0.00001 0.00004 0.00005 2.04438 R7 2.04185 -0.00002 -0.00000 -0.00005 -0.00006 2.04179 R8 2.04485 0.00002 -0.00000 0.00004 0.00004 2.04488 R9 2.05423 -0.00005 0.00000 -0.00015 -0.00015 2.05408 R10 2.06158 0.00003 0.00000 0.00007 0.00007 2.06165 R11 2.06475 0.00004 -0.00000 0.00014 0.00014 2.06489 A1 2.14868 -0.00026 -0.00008 -0.00023 -0.00031 2.14837 A2 2.20233 0.00042 0.00007 0.00036 0.00043 2.20276 A3 1.93001 0.00004 0.00004 -0.00012 -0.00008 1.92993 A4 2.05559 -0.00005 -0.00002 -0.00009 -0.00011 2.05549 A5 2.10404 -0.00002 0.00004 -0.00013 -0.00008 2.10396 A6 1.99879 -0.00000 -0.00001 -0.00005 -0.00006 1.99874 A7 2.18032 0.00002 -0.00004 0.00018 0.00014 2.18046 A8 2.08526 -0.00002 0.00000 -0.00015 -0.00015 2.08510 A9 2.12663 0.00001 -0.00000 0.00009 0.00008 2.12671 A10 2.07130 0.00001 0.00000 0.00007 0.00007 2.07137 A11 1.91489 -0.00004 0.00002 -0.00007 -0.00005 1.91484 A12 1.92130 0.00003 -0.00003 0.00025 0.00022 1.92153 A13 1.90946 0.00003 -0.00000 -0.00006 -0.00006 1.90941 A14 1.92848 0.00002 -0.00000 0.00041 0.00041 1.92889 A15 1.91541 0.00001 0.00001 0.00002 0.00003 1.91544 A16 1.87384 -0.00006 -0.00000 -0.00057 -0.00057 1.87327 D1 0.52360 -0.00819 0.00000 0.00000 -0.00000 0.52360 D2 -2.68474 -0.00502 0.00043 0.00006 0.00049 -2.68424 D3 0.12383 0.00162 0.00021 0.00061 0.00081 0.12464 D4 2.24968 0.00165 0.00020 0.00124 0.00144 2.25112 D5 -1.97832 0.00162 0.00018 0.00066 0.00084 -1.97748 D6 -2.94850 -0.00164 -0.00023 0.00057 0.00034 -2.94816 D7 -0.82264 -0.00161 -0.00024 0.00120 0.00096 -0.82168 D8 1.23254 -0.00164 -0.00026 0.00062 0.00037 1.23290 D9 3.09518 0.00001 -0.00037 0.00078 0.00041 3.09559 D10 -0.05376 -0.00001 -0.00039 0.00045 0.00005 -0.05371 D11 -3.12332 -0.00002 0.00001 -0.00046 -0.00045 -3.12377 D12 0.01804 -0.00001 0.00002 -0.00031 -0.00029 0.01775 D13 0.02642 -0.00000 0.00005 -0.00009 -0.00005 0.02638 D14 -3.11540 0.00001 0.00005 0.00006 0.00011 -3.11530 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-1.373426D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1995 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.3742 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5011 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3223 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0818 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0821 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.1102 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.1843 -DE/DX = 0.0004 ! ! A3 A(3,2,9) 110.5814 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.7769 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.5528 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5225 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.9233 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4764 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.847 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6766 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.7148 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.0826 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4042 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4937 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.7449 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.3632 -DE/DX = -0.0001 ! ! D1 D(1,2,3,4) 30.0001 -DE/DX = -0.0082 ! ! D2 D(9,2,3,4) -153.824 -DE/DX = -0.005 ! ! D3 D(1,2,9,10) 7.0948 -DE/DX = 0.0016 ! ! D4 D(1,2,9,11) 128.8973 -DE/DX = 0.0017 ! ! D5 D(1,2,9,12) -113.3496 -DE/DX = 0.0016 ! ! D6 D(3,2,9,10) -168.9363 -DE/DX = -0.0016 ! ! D7 D(3,2,9,11) -47.1339 -DE/DX = -0.0016 ! ! D8 D(3,2,9,12) 70.6192 -DE/DX = -0.0016 ! ! D9 D(2,3,4,5) 177.3407 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -3.0802 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -178.9531 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.0334 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.514 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.4994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02426572 RMS(Int)= 0.01009996 Iteration 2 RMS(Cart)= 0.00053994 RMS(Int)= 0.01009310 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.01009310 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01009310 Iteration 1 RMS(Cart)= 0.00926159 RMS(Int)= 0.00383747 Iteration 2 RMS(Cart)= 0.00352567 RMS(Int)= 0.00426502 Iteration 3 RMS(Cart)= 0.00133959 RMS(Int)= 0.00461800 Iteration 4 RMS(Cart)= 0.00050862 RMS(Int)= 0.00477270 Iteration 5 RMS(Cart)= 0.00019307 RMS(Int)= 0.00483404 Iteration 6 RMS(Cart)= 0.00007328 RMS(Int)= 0.00485768 Iteration 7 RMS(Cart)= 0.00002781 RMS(Int)= 0.00486670 Iteration 8 RMS(Cart)= 0.00001056 RMS(Int)= 0.00487013 Iteration 9 RMS(Cart)= 0.00000401 RMS(Int)= 0.00487143 Iteration 10 RMS(Cart)= 0.00000152 RMS(Int)= 0.00487193 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00487212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.052007 -0.314658 -0.018797 2 6 0 -0.006515 -0.167677 1.170909 3 8 0 1.142120 -0.332263 1.907251 4 6 0 2.336911 0.063244 1.334257 5 6 0 3.468503 -0.021942 2.013143 6 1 0 4.389644 0.307490 1.554340 7 1 0 3.501538 -0.414007 3.021272 8 1 0 2.249791 0.424396 0.318124 9 6 0 -1.182134 0.065191 2.074710 10 1 0 -2.104534 -0.022399 1.506351 11 1 0 -1.170335 -0.651407 2.897276 12 1 0 -1.111441 1.064031 2.512140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199614 0.000000 3 O 2.266255 1.374282 0.000000 4 C 2.771371 2.360435 1.382850 0.000000 5 C 4.075347 3.578595 2.349376 1.322362 0.000000 6 H 4.752904 4.438358 3.328699 2.078895 1.080521 7 H 4.677560 3.973783 2.610474 2.104790 1.082188 8 H 2.440900 2.483689 2.079613 1.081918 2.134845 9 C 2.409200 1.501054 2.363931 3.596102 4.651860 10 H 2.573783 2.129627 3.285955 4.445603 5.596032 11 H 3.141264 2.137478 2.535636 3.905704 4.764108 12 H 3.070639 2.129991 2.719203 3.778904 4.733309 6 7 8 9 10 6 H 0.000000 7 H 1.860424 0.000000 8 H 2.474039 3.094640 0.000000 9 C 5.601268 4.802332 3.872045 0.000000 10 H 6.502728 5.820342 4.535599 1.086980 0.000000 11 H 5.799683 4.679544 4.416632 1.090994 1.789707 12 H 5.634862 4.870665 4.064569 1.092713 1.782743 11 12 11 H 0.000000 12 H 1.759126 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1528054 2.2214594 1.8416809 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8518052924 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.007133 -0.069951 -0.007781 Rot= 0.999973 0.007355 -0.000202 -0.000734 Ang= 0.85 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569810957 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003293055 0.009154548 -0.000553457 2 6 -0.004923492 -0.018003736 0.000604334 3 8 0.000794921 0.013228481 0.002359903 4 6 0.000699811 -0.006075208 -0.001827271 5 6 0.000244301 0.000217856 -0.000291506 6 1 -0.000025971 0.000011218 0.000041012 7 1 -0.000059840 -0.000001603 -0.000110551 8 1 0.000111181 -0.000082530 -0.000206116 9 6 -0.000127241 0.001430346 -0.000189678 10 1 -0.000044719 0.000087644 0.000018312 11 1 0.000237210 -0.000011041 -0.000100559 12 1 -0.000199215 0.000044025 0.000255577 ------------------------------------------------------------------- Cartesian Forces: Max 0.018003736 RMS 0.004308199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010221705 RMS 0.002097071 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00492 0.02822 0.03128 0.04078 Eigenvalues --- 0.04735 0.06141 0.06946 0.12814 0.15366 Eigenvalues --- 0.15926 0.16088 0.16351 0.16630 0.19868 Eigenvalues --- 0.22554 0.27916 0.28209 0.33982 0.34230 Eigenvalues --- 0.34967 0.35682 0.35826 0.36089 0.36209 Eigenvalues --- 0.44928 0.56752 0.63216 0.956061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.27233565D-04 EMin= 6.19732698D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197908 RMS(Int)= 0.00027070 Iteration 2 RMS(Cart)= 0.00040584 RMS(Int)= 0.00003971 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003971 Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000878 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26694 -0.00070 0.00000 -0.00118 -0.00118 2.26576 R2 2.59702 0.00058 0.00000 0.00331 0.00331 2.60033 R3 2.83658 0.00034 0.00000 -0.00053 -0.00053 2.83605 R4 2.61321 0.00013 0.00000 -0.00080 -0.00080 2.61240 R5 2.49890 -0.00006 0.00000 -0.00003 -0.00003 2.49888 R6 2.04453 0.00016 0.00000 0.00052 0.00052 2.04505 R7 2.04189 -0.00004 0.00000 -0.00014 -0.00014 2.04175 R8 2.04504 -0.00010 0.00000 -0.00021 -0.00021 2.04483 R9 2.05409 0.00002 0.00000 0.00004 0.00004 2.05413 R10 2.06168 -0.00007 0.00000 0.00023 0.00023 2.06191 R11 2.06493 0.00013 0.00000 -0.00001 -0.00001 2.06492 A1 2.15124 -0.00224 0.00000 -0.00552 -0.00566 2.14559 A2 2.19746 0.00159 0.00000 0.00531 0.00519 2.20265 A3 1.92897 0.00119 0.00000 0.00309 0.00296 1.93193 A4 2.05542 -0.00023 0.00000 -0.00101 -0.00101 2.05441 A5 2.10390 0.00057 0.00000 0.00278 0.00278 2.10668 A6 1.99881 -0.00018 0.00000 -0.00031 -0.00031 1.99850 A7 2.18045 -0.00039 0.00000 -0.00249 -0.00249 2.17796 A8 2.08504 0.00007 0.00000 -0.00016 -0.00016 2.08489 A9 2.12671 -0.00010 0.00000 -0.00005 -0.00005 2.12665 A10 2.07143 0.00003 0.00000 0.00021 0.00021 2.07165 A11 1.91482 0.00010 0.00000 0.00158 0.00158 1.91640 A12 1.92154 -0.00046 0.00000 -0.00207 -0.00207 1.91948 A13 1.90940 0.00047 0.00000 0.00023 0.00023 1.90963 A14 1.92888 0.00014 0.00000 -0.00016 -0.00016 1.92872 A15 1.91545 -0.00017 0.00000 0.00129 0.00129 1.91674 A16 1.87327 -0.00008 0.00000 -0.00091 -0.00091 1.87235 D1 0.62832 -0.01022 0.00000 0.00000 0.00000 0.62832 D2 -2.61996 -0.00490 0.00000 0.02814 0.02802 -2.59194 D3 0.10397 0.00265 0.00000 0.00540 0.00544 0.10941 D4 2.23043 0.00258 0.00000 0.00488 0.00492 2.23536 D5 -1.99816 0.00249 0.00000 0.00269 0.00273 -1.99543 D6 -2.92747 -0.00256 0.00000 -0.02284 -0.02288 -2.95036 D7 -0.80101 -0.00262 0.00000 -0.02335 -0.02340 -0.82440 D8 1.25358 -0.00271 0.00000 -0.02555 -0.02559 1.22799 D9 3.09559 -0.00017 0.00000 -0.02938 -0.02938 3.06621 D10 -0.05371 -0.00020 0.00000 -0.03223 -0.03223 -0.08594 D11 -3.12377 0.00001 0.00000 -0.00135 -0.00135 -3.12511 D12 0.01775 0.00001 0.00000 -0.00099 -0.00099 0.01675 D13 0.02638 0.00004 0.00000 0.00181 0.00181 0.02818 D14 -3.11530 0.00005 0.00000 0.00216 0.00216 -3.11314 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.064334 0.001800 NO RMS Displacement 0.021991 0.001200 NO Predicted change in Energy=-6.505356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050183 -0.307935 -0.022128 2 6 0 -0.009284 -0.183153 1.169647 3 8 0 1.142816 -0.359244 1.901169 4 6 0 2.334211 0.051414 1.332808 5 6 0 3.464942 -0.011181 2.015548 6 1 0 4.382027 0.329460 1.556977 7 1 0 3.501088 -0.395826 3.026306 8 1 0 2.247364 0.403028 0.313020 9 6 0 -1.179449 0.067260 2.075370 10 1 0 -2.103995 0.011645 1.506432 11 1 0 -1.185535 -0.662103 2.886867 12 1 0 -1.082461 1.056634 2.528961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198987 0.000000 3 O 2.263835 1.376034 0.000000 4 C 2.765921 2.360850 1.382424 0.000000 5 C 4.073855 3.579857 2.350851 1.322349 0.000000 6 H 4.748087 4.438064 3.329454 2.078728 1.080448 7 H 4.681047 3.976824 2.613182 2.104653 1.082077 8 H 2.428274 2.483924 2.079255 1.082194 2.133699 9 C 2.411537 1.500775 2.367524 3.591303 4.645439 10 H 2.580072 2.130536 3.291681 4.441779 5.592207 11 H 3.142723 2.135838 2.546477 3.913159 4.775964 12 H 3.071758 2.129909 2.711216 3.756980 4.699223 6 7 8 9 10 6 H 0.000000 7 H 1.860382 0.000000 8 H 2.471766 3.093851 0.000000 9 C 5.591735 4.798558 3.868031 0.000000 10 H 6.494001 5.821770 4.528989 1.087000 0.000000 11 H 5.809436 4.696252 4.420858 1.091116 1.789722 12 H 5.597693 4.833830 4.052818 1.092708 1.783563 11 12 11 H 0.000000 12 H 1.758629 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1106676 2.2249323 1.8445479 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8694824914 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.75D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000016 -0.000674 -0.002388 Rot= 0.999999 -0.001620 0.000118 -0.000208 Ang= -0.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569877030 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001857297 0.007769311 -0.000855485 2 6 -0.002452276 -0.014249616 -0.000005118 3 8 -0.000205365 0.012370972 0.003500724 4 6 0.000746550 -0.005937113 -0.002681790 5 6 0.000031301 0.000017164 0.000034304 6 1 -0.000001570 -0.000015094 -0.000009949 7 1 -0.000007224 0.000001805 -0.000000835 8 1 -0.000009150 0.000005590 -0.000010004 9 6 0.000039670 0.000000566 -0.000001410 10 1 0.000008730 0.000010260 -0.000006859 11 1 0.000000160 0.000016556 0.000014065 12 1 -0.000008125 0.000009600 0.000022357 ------------------------------------------------------------------- Cartesian Forces: Max 0.014249616 RMS 0.003658900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009410524 RMS 0.001869087 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.61D-05 DEPred=-6.51D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 5.9970D-01 2.0326D-01 Trust test= 1.02D+00 RLast= 6.78D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00490 0.02826 0.03128 0.04044 Eigenvalues --- 0.04711 0.06151 0.06938 0.12827 0.15364 Eigenvalues --- 0.15926 0.16090 0.16345 0.16639 0.19829 Eigenvalues --- 0.22559 0.27866 0.28226 0.34000 0.34219 Eigenvalues --- 0.34966 0.35680 0.35829 0.36076 0.36179 Eigenvalues --- 0.44962 0.56755 0.63216 0.956001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.21604478D-07 EMin= 6.20335167D-04 Quartic linear search produced a step of 0.03231. Iteration 1 RMS(Cart)= 0.00191760 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26576 -0.00002 -0.00004 -0.00003 -0.00007 2.26569 R2 2.60033 0.00008 0.00011 0.00034 0.00045 2.60077 R3 2.83605 -0.00001 -0.00002 -0.00012 -0.00014 2.83592 R4 2.61240 -0.00001 -0.00003 -0.00007 -0.00010 2.61231 R5 2.49888 0.00003 -0.00000 0.00007 0.00007 2.49895 R6 2.04505 0.00001 0.00002 0.00002 0.00004 2.04509 R7 2.04175 -0.00000 -0.00000 -0.00000 -0.00001 2.04174 R8 2.04483 -0.00000 -0.00001 0.00000 -0.00001 2.04482 R9 2.05413 -0.00000 0.00000 0.00001 0.00001 2.05414 R10 2.06191 -0.00000 0.00001 -0.00007 -0.00006 2.06185 R11 2.06492 0.00002 -0.00000 0.00009 0.00009 2.06501 A1 2.14559 -0.00036 -0.00018 -0.00029 -0.00048 2.14511 A2 2.20265 0.00053 0.00017 0.00039 0.00056 2.20321 A3 1.93193 0.00010 0.00010 -0.00009 0.00000 1.93194 A4 2.05441 -0.00006 -0.00003 -0.00019 -0.00022 2.05419 A5 2.10668 -0.00001 0.00009 -0.00009 0.00000 2.10668 A6 1.99850 -0.00001 -0.00001 0.00000 -0.00001 1.99849 A7 2.17796 0.00001 -0.00008 0.00009 0.00001 2.17796 A8 2.08489 -0.00000 -0.00001 -0.00005 -0.00005 2.08484 A9 2.12665 -0.00001 -0.00000 -0.00003 -0.00003 2.12662 A10 2.07165 0.00001 0.00001 0.00008 0.00008 2.07173 A11 1.91640 -0.00002 0.00005 -0.00005 -0.00000 1.91640 A12 1.91948 0.00002 -0.00007 0.00046 0.00039 1.91987 A13 1.90963 0.00002 0.00001 -0.00031 -0.00031 1.90932 A14 1.92872 0.00001 -0.00001 0.00031 0.00030 1.92902 A15 1.91674 -0.00001 0.00004 -0.00035 -0.00031 1.91643 A16 1.87235 -0.00002 -0.00003 -0.00005 -0.00008 1.87227 D1 0.62832 -0.00941 0.00000 0.00000 -0.00000 0.62832 D2 -2.59194 -0.00576 0.00091 0.00021 0.00111 -2.59083 D3 0.10941 0.00187 0.00018 0.00432 0.00450 0.11391 D4 2.23536 0.00188 0.00016 0.00497 0.00513 2.24049 D5 -1.99543 0.00187 0.00009 0.00499 0.00508 -1.99036 D6 -2.95036 -0.00188 -0.00074 0.00415 0.00341 -2.94695 D7 -0.82440 -0.00187 -0.00076 0.00479 0.00404 -0.82037 D8 1.22799 -0.00188 -0.00083 0.00481 0.00398 1.23197 D9 3.06621 -0.00001 -0.00095 0.00083 -0.00012 3.06610 D10 -0.08594 -0.00001 -0.00104 0.00096 -0.00008 -0.08602 D11 -3.12511 -0.00002 -0.00004 -0.00036 -0.00040 -3.12551 D12 0.01675 -0.00000 -0.00003 -0.00000 -0.00004 0.01672 D13 0.02818 -0.00001 0.00006 -0.00050 -0.00044 0.02774 D14 -3.11314 -0.00000 0.00007 -0.00014 -0.00007 -3.11321 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005456 0.001800 NO RMS Displacement 0.001917 0.001200 NO Predicted change in Energy=-1.516879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.049648 -0.306415 -0.022473 2 6 0 -0.009427 -0.183284 1.169459 3 8 0 1.142846 -0.360294 1.900933 4 6 0 2.334016 0.051504 1.333050 5 6 0 3.464862 -0.011668 2.015621 6 1 0 4.381827 0.329557 1.557255 7 1 0 3.501181 -0.397658 3.025857 8 1 0 2.246951 0.404521 0.313743 9 6 0 -1.179379 0.067083 2.075350 10 1 0 -2.104192 0.008758 1.507106 11 1 0 -1.183750 -0.659991 2.888864 12 1 0 -1.083745 1.057887 2.526211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198950 0.000000 3 O 2.263722 1.376270 0.000000 4 C 2.765394 2.360850 1.382373 0.000000 5 C 4.073388 3.579962 2.350841 1.322387 0.000000 6 H 4.747418 4.438075 3.329416 2.078728 1.080444 7 H 4.680709 3.977001 2.613158 2.104665 1.082074 8 H 2.427517 2.483748 2.079221 1.082214 2.133755 9 C 2.411774 1.500703 2.367657 3.590988 4.645292 10 H 2.580716 2.130475 3.291588 4.441825 5.592259 11 H 3.144375 2.136033 2.545364 3.911709 4.774146 12 H 3.070255 2.129657 2.712916 3.757331 4.700476 6 7 8 9 10 6 H 0.000000 7 H 1.860422 0.000000 8 H 2.471768 3.093888 0.000000 9 C 5.591451 4.798655 3.867409 0.000000 10 H 6.494141 5.821682 4.529148 1.087006 0.000000 11 H 5.807585 4.694270 4.419745 1.091083 1.789887 12 H 5.598377 4.836301 4.051596 1.092755 1.783411 11 12 11 H 0.000000 12 H 1.758586 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1089497 2.2251549 1.8447485 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8705471069 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.75D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000267 0.001776 -0.000121 Rot= 1.000000 -0.000309 0.000030 0.000028 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569877172 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001741732 0.007738995 -0.000852582 2 6 -0.002213220 -0.014176984 0.000017669 3 8 -0.000324217 0.012366794 0.003511853 4 6 0.000789438 -0.005931352 -0.002675962 5 6 0.000001268 0.000005077 0.000000776 6 1 0.000001232 -0.000000807 0.000000288 7 1 -0.000002284 0.000000272 -0.000000696 8 1 0.000000799 -0.000004735 0.000001408 9 6 0.000005591 -0.000006919 -0.000012378 10 1 0.000000142 0.000006904 -0.000000214 11 1 -0.000001697 0.000002683 0.000002053 12 1 0.000001215 0.000000073 0.000007786 ------------------------------------------------------------------- Cartesian Forces: Max 0.014176984 RMS 0.003643408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009384447 RMS 0.001863792 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-07 DEPred=-1.52D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.09D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00071 0.00489 0.02814 0.03129 0.04037 Eigenvalues --- 0.04695 0.06150 0.06945 0.12844 0.15280 Eigenvalues --- 0.15923 0.16109 0.16334 0.16646 0.19364 Eigenvalues --- 0.22179 0.27400 0.28194 0.34041 0.34110 Eigenvalues --- 0.34946 0.35582 0.35808 0.36045 0.36201 Eigenvalues --- 0.44783 0.56829 0.63179 0.955581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.77442252D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.03999 1.03999 Iteration 1 RMS(Cart)= 0.00276868 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26569 -0.00001 0.00007 -0.00008 -0.00001 2.26568 R2 2.60077 0.00001 -0.00046 0.00049 0.00003 2.60080 R3 2.83592 -0.00001 0.00014 -0.00019 -0.00005 2.83587 R4 2.61231 0.00001 0.00010 -0.00010 0.00000 2.61231 R5 2.49895 0.00000 -0.00007 0.00008 0.00000 2.49895 R6 2.04509 -0.00000 -0.00004 0.00004 -0.00000 2.04509 R7 2.04174 0.00000 0.00001 -0.00001 0.00000 2.04175 R8 2.04482 -0.00000 0.00001 -0.00001 -0.00000 2.04482 R9 2.05414 -0.00000 -0.00001 -0.00000 -0.00001 2.05413 R10 2.06185 -0.00000 0.00006 -0.00000 0.00006 2.06191 R11 2.06501 0.00000 -0.00009 0.00005 -0.00004 2.06497 A1 2.14511 -0.00022 0.00050 -0.00057 -0.00007 2.14504 A2 2.20321 0.00041 -0.00058 0.00068 0.00010 2.20331 A3 1.93194 0.00008 -0.00000 -0.00003 -0.00003 1.93191 A4 2.05419 -0.00001 0.00023 -0.00027 -0.00004 2.05415 A5 2.10668 -0.00000 -0.00000 0.00000 0.00000 2.10668 A6 1.99849 0.00000 0.00001 -0.00002 -0.00001 1.99848 A7 2.17796 0.00000 -0.00001 0.00001 0.00001 2.17797 A8 2.08484 0.00000 0.00005 -0.00006 -0.00000 2.08483 A9 2.12662 -0.00000 0.00003 -0.00003 0.00000 2.12662 A10 2.07173 0.00000 -0.00009 0.00009 0.00000 2.07173 A11 1.91640 0.00000 0.00000 0.00003 0.00003 1.91643 A12 1.91987 0.00000 -0.00041 0.00017 -0.00024 1.91963 A13 1.90932 0.00000 0.00032 -0.00008 0.00024 1.90957 A14 1.92902 0.00000 -0.00031 0.00012 -0.00019 1.92882 A15 1.91643 -0.00000 0.00032 -0.00003 0.00030 1.91673 A16 1.87227 -0.00001 0.00009 -0.00022 -0.00013 1.87214 D1 0.62832 -0.00938 0.00000 0.00000 -0.00000 0.62832 D2 -2.59083 -0.00578 -0.00115 0.00112 -0.00003 -2.59086 D3 0.11391 0.00185 -0.00468 0.00024 -0.00444 0.10946 D4 2.24049 0.00185 -0.00534 0.00052 -0.00482 2.23567 D5 -1.99036 0.00185 -0.00528 0.00030 -0.00498 -1.99534 D6 -2.94695 -0.00186 -0.00354 -0.00086 -0.00440 -2.95135 D7 -0.82037 -0.00186 -0.00420 -0.00059 -0.00478 -0.82515 D8 1.23197 -0.00186 -0.00414 -0.00080 -0.00494 1.22703 D9 3.06610 -0.00001 0.00012 -0.00181 -0.00169 3.06440 D10 -0.08602 -0.00001 0.00009 -0.00191 -0.00182 -0.08785 D11 -3.12551 -0.00000 0.00042 -0.00064 -0.00023 -3.12574 D12 0.01672 -0.00000 0.00004 -0.00021 -0.00017 0.01655 D13 0.02774 -0.00000 0.00045 -0.00054 -0.00008 0.02766 D14 -3.11321 -0.00000 0.00008 -0.00010 -0.00002 -3.11323 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008548 0.001800 NO RMS Displacement 0.002768 0.001200 NO Predicted change in Energy=-9.040062D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.049781 -0.307255 -0.022405 2 6 0 -0.009480 -0.183655 1.169471 3 8 0 1.142858 -0.360598 1.900884 4 6 0 2.334012 0.050776 1.332656 5 6 0 3.464654 -0.010539 2.015736 6 1 0 4.381634 0.330126 1.556979 7 1 0 3.500802 -0.394499 3.026750 8 1 0 2.247128 0.401742 0.312627 9 6 0 -1.179237 0.067232 2.075429 10 1 0 -2.103886 0.013281 1.506501 11 1 0 -1.186146 -0.662700 2.886408 12 1 0 -1.081018 1.056088 2.529940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198945 0.000000 3 O 2.263686 1.376284 0.000000 4 C 2.765294 2.360836 1.382374 0.000000 5 C 4.073489 3.579909 2.350844 1.322388 0.000000 6 H 4.747436 4.438020 3.329420 2.078729 1.080445 7 H 4.680983 3.976936 2.613163 2.104667 1.082073 8 H 2.427080 2.483778 2.079215 1.082214 2.133759 9 C 2.411807 1.500677 2.367621 3.590947 4.644926 10 H 2.580628 2.130471 3.291910 4.441460 5.591827 11 H 3.143065 2.135860 2.546917 3.913401 4.776330 12 H 3.071908 2.129796 2.710782 3.755872 4.697365 6 7 8 9 10 6 H 0.000000 7 H 1.860423 0.000000 8 H 2.471772 3.093891 0.000000 9 C 5.591170 4.798017 3.867731 0.000000 10 H 6.493451 5.821509 4.528527 1.086999 0.000000 11 H 5.809756 4.696713 4.420946 1.091117 1.789788 12 H 5.595913 4.831573 4.052309 1.092733 1.783573 11 12 11 H 0.000000 12 H 1.758510 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1074661 2.2253653 1.8448012 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8720956027 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000137 -0.001349 -0.000064 Rot= 1.000000 0.000168 -0.000011 -0.000041 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569877252 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001721648 0.007731249 -0.000862201 2 6 -0.002184412 -0.014156950 0.000013014 3 8 -0.000323957 0.012363913 0.003517098 4 6 0.000790354 -0.005935764 -0.002673486 5 6 0.000000512 0.000000571 0.000001606 6 1 0.000000461 0.000000105 0.000000618 7 1 -0.000001706 -0.000000612 -0.000000139 8 1 -0.000000810 -0.000000215 0.000003283 9 6 -0.000000778 -0.000006322 0.000000172 10 1 0.000000516 0.000000700 -0.000000194 11 1 0.000000036 0.000001626 -0.000000012 12 1 -0.000001864 0.000001699 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.014156950 RMS 0.003640122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009372662 RMS 0.001861482 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.97D-08 DEPred=-9.04D-08 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.19D-02 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00081 0.00468 0.02801 0.03124 0.03994 Eigenvalues --- 0.04724 0.06108 0.06938 0.12944 0.15184 Eigenvalues --- 0.15900 0.16083 0.16314 0.16605 0.19450 Eigenvalues --- 0.21909 0.27404 0.28333 0.34024 0.34266 Eigenvalues --- 0.34986 0.35624 0.35826 0.36090 0.36392 Eigenvalues --- 0.44841 0.57317 0.63139 0.956641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.44045121D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92938 0.16364 -0.09301 Iteration 1 RMS(Cart)= 0.00035856 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26568 0.00000 -0.00001 0.00001 0.00000 2.26568 R2 2.60080 0.00001 0.00004 -0.00003 0.00001 2.60081 R3 2.83587 0.00000 -0.00001 0.00002 0.00001 2.83588 R4 2.61231 0.00001 -0.00001 0.00003 0.00002 2.61233 R5 2.49895 0.00000 0.00001 -0.00001 -0.00000 2.49895 R6 2.04509 -0.00000 0.00000 -0.00001 -0.00001 2.04508 R7 2.04175 0.00000 -0.00000 0.00000 -0.00000 2.04175 R8 2.04482 -0.00000 -0.00000 0.00000 0.00000 2.04482 R9 2.05413 -0.00000 0.00000 -0.00000 0.00000 2.05413 R10 2.06191 -0.00000 -0.00001 -0.00000 -0.00001 2.06190 R11 2.06497 0.00000 0.00001 -0.00000 0.00001 2.06498 A1 2.14504 -0.00020 -0.00004 0.00008 0.00004 2.14508 A2 2.20331 0.00040 0.00004 -0.00009 -0.00004 2.20327 A3 1.93191 0.00007 0.00000 -0.00000 -0.00000 1.93191 A4 2.05415 0.00001 -0.00002 0.00003 0.00001 2.05417 A5 2.10668 -0.00001 0.00000 -0.00002 -0.00002 2.10666 A6 1.99848 0.00000 -0.00000 0.00000 0.00000 1.99848 A7 2.17797 0.00000 0.00000 0.00002 0.00002 2.17799 A8 2.08483 0.00000 -0.00000 0.00002 0.00001 2.08485 A9 2.12662 -0.00000 -0.00000 -0.00002 -0.00002 2.12660 A10 2.07173 0.00000 0.00001 -0.00000 0.00001 2.07174 A11 1.91643 -0.00000 -0.00000 -0.00001 -0.00001 1.91642 A12 1.91963 0.00000 0.00005 -0.00000 0.00005 1.91968 A13 1.90957 0.00000 -0.00005 0.00002 -0.00003 1.90954 A14 1.92882 0.00000 0.00004 -0.00001 0.00004 1.92886 A15 1.91673 -0.00000 -0.00005 -0.00001 -0.00006 1.91667 A16 1.87214 -0.00000 0.00000 0.00001 0.00001 1.87215 D1 0.62832 -0.00937 0.00000 0.00000 0.00000 0.62832 D2 -2.59086 -0.00579 0.00011 -0.00013 -0.00002 -2.59088 D3 0.10946 0.00185 0.00073 -0.00004 0.00069 0.11016 D4 2.23567 0.00185 0.00082 -0.00005 0.00076 2.23643 D5 -1.99534 0.00185 0.00082 -0.00003 0.00079 -1.99455 D6 -2.95135 -0.00185 0.00063 0.00007 0.00070 -2.95065 D7 -0.82515 -0.00185 0.00071 0.00006 0.00078 -0.82438 D8 1.22703 -0.00185 0.00072 0.00008 0.00080 1.22783 D9 3.06440 -0.00000 0.00011 -0.00013 -0.00002 3.06438 D10 -0.08785 0.00000 0.00012 -0.00013 -0.00001 -0.08785 D11 -3.12574 0.00000 -0.00002 0.00003 0.00001 -3.12573 D12 0.01655 0.00000 0.00001 0.00000 0.00001 0.01656 D13 0.02766 -0.00000 -0.00003 0.00003 -0.00001 0.02765 D14 -3.11323 -0.00000 -0.00001 -0.00000 -0.00001 -3.11324 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-7.167685D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1989 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3763 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5007 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3824 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0822 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0821 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9015 -DE/DX = -0.0002 ! ! A2 A(1,2,9) 126.2403 -DE/DX = 0.0004 ! ! A3 A(3,2,9) 110.6901 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.6943 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.704 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5044 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.7885 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4522 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8464 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7014 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.8035 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.9865 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4102 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.5134 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.8204 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.2656 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 36.0 -DE/DX = -0.0094 ! ! D2 D(9,2,3,4) -148.4454 -DE/DX = -0.0058 ! ! D3 D(1,2,9,10) 6.2719 -DE/DX = 0.0018 ! ! D4 D(1,2,9,11) 128.0943 -DE/DX = 0.0018 ! ! D5 D(1,2,9,12) -114.3243 -DE/DX = 0.0019 ! ! D6 D(3,2,9,10) -169.1001 -DE/DX = -0.0018 ! ! D7 D(3,2,9,11) -47.2777 -DE/DX = -0.0018 ! ! D8 D(3,2,9,12) 70.3036 -DE/DX = -0.0018 ! ! D9 D(2,3,4,5) 175.5774 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -5.0333 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.0917 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.9482 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.5849 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.3752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02452185 RMS(Int)= 0.01010263 Iteration 2 RMS(Cart)= 0.00053002 RMS(Int)= 0.01009582 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.01009582 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01009582 Iteration 1 RMS(Cart)= 0.00936639 RMS(Int)= 0.00383953 Iteration 2 RMS(Cart)= 0.00356697 RMS(Int)= 0.00426728 Iteration 3 RMS(Cart)= 0.00135556 RMS(Int)= 0.00462055 Iteration 4 RMS(Cart)= 0.00051476 RMS(Int)= 0.00477541 Iteration 5 RMS(Cart)= 0.00019542 RMS(Int)= 0.00483681 Iteration 6 RMS(Cart)= 0.00007418 RMS(Int)= 0.00486048 Iteration 7 RMS(Cart)= 0.00002816 RMS(Int)= 0.00486951 Iteration 8 RMS(Cart)= 0.00001069 RMS(Int)= 0.00487295 Iteration 9 RMS(Cart)= 0.00000406 RMS(Int)= 0.00487425 Iteration 10 RMS(Cart)= 0.00000154 RMS(Int)= 0.00487475 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00487494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.074873 -0.367458 -0.026817 2 6 0 -0.010278 -0.200047 1.158697 3 8 0 1.143727 -0.394082 1.883137 4 6 0 2.329048 0.062949 1.337886 5 6 0 3.459570 -0.013596 2.019635 6 1 0 4.371722 0.363214 1.579788 7 1 0 3.500333 -0.445419 3.011059 8 1 0 2.238041 0.461457 0.335760 9 6 0 -1.167937 0.077030 2.072567 10 1 0 -2.099502 0.015782 1.515774 11 1 0 -1.169150 -0.634910 2.899429 12 1 0 -1.059159 1.075080 2.504061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199017 0.000000 3 O 2.265750 1.376296 0.000000 4 C 2.797588 2.360873 1.382448 0.000000 5 C 4.099448 3.579920 2.350858 1.322393 0.000000 6 H 4.784064 4.438074 3.329485 2.078748 1.080496 7 H 4.692214 3.976914 2.613128 2.104723 1.082153 8 H 2.483573 2.483899 2.079386 1.082288 2.133833 9 C 2.408271 1.500701 2.366774 3.573354 4.628698 10 H 2.574021 2.130480 3.289602 4.432372 5.581938 11 H 3.135585 2.135940 2.537764 3.893946 4.752381 12 H 3.074911 2.129813 2.719686 3.723482 4.673201 6 7 8 9 10 6 H 0.000000 7 H 1.860576 0.000000 8 H 2.471811 3.094032 0.000000 9 C 5.568892 4.790248 3.842521 0.000000 10 H 6.480860 5.814357 4.517228 1.087006 0.000000 11 H 5.782644 4.674660 4.402655 1.091128 1.789820 12 H 5.554773 4.833005 3.993694 1.092760 1.783574 11 12 11 H 0.000000 12 H 1.758545 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0438562 2.2199867 1.8474314 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7619800325 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.90D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.008628 -0.067303 -0.008989 Rot= 0.999975 0.007063 -0.000275 -0.000672 Ang= 0.81 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568134843 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003870459 0.009858609 -0.000819398 2 6 -0.005913239 -0.019282436 0.000724596 3 8 0.000980789 0.014062017 0.003130132 4 6 0.000878848 -0.006509067 -0.002465241 5 6 0.000265233 0.000249056 -0.000287916 6 1 -0.000019336 -0.000026498 0.000028831 7 1 -0.000066559 0.000031180 -0.000096557 8 1 0.000142472 -0.000037549 -0.000197526 9 6 -0.000133131 0.001503402 -0.000175513 10 1 -0.000047556 0.000111784 0.000017793 11 1 0.000247816 -0.000022078 -0.000123593 12 1 -0.000205797 0.000061579 0.000264393 ------------------------------------------------------------------- Cartesian Forces: Max 0.019282436 RMS 0.004656761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011216144 RMS 0.002296027 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00081 0.00468 0.02801 0.03124 0.04000 Eigenvalues --- 0.04726 0.06108 0.06938 0.12940 0.15184 Eigenvalues --- 0.15900 0.16083 0.16315 0.16601 0.19429 Eigenvalues --- 0.21900 0.27402 0.28316 0.34024 0.34254 Eigenvalues --- 0.34984 0.35618 0.35823 0.36089 0.36376 Eigenvalues --- 0.44820 0.57298 0.63134 0.956641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.48377804D-04 EMin= 8.11230805D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02560342 RMS(Int)= 0.00034297 Iteration 2 RMS(Cart)= 0.00054180 RMS(Int)= 0.00004688 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004688 Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000988 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00001021 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26581 -0.00077 0.00000 -0.00145 -0.00145 2.26436 R2 2.60082 0.00079 0.00000 0.00496 0.00496 2.60578 R3 2.83591 0.00040 0.00000 -0.00071 -0.00071 2.83520 R4 2.61245 0.00014 0.00000 -0.00023 -0.00023 2.61221 R5 2.49896 -0.00004 0.00000 0.00006 0.00006 2.49902 R6 2.04523 0.00016 0.00000 0.00039 0.00039 2.04562 R7 2.04184 -0.00004 0.00000 -0.00014 -0.00014 2.04171 R8 2.04497 -0.00010 0.00000 -0.00023 -0.00023 2.04474 R9 2.05414 0.00003 0.00000 -0.00001 -0.00001 2.05414 R10 2.06193 -0.00008 0.00000 0.00016 0.00016 2.06209 R11 2.06502 0.00014 0.00000 0.00028 0.00028 2.06530 A1 2.14829 -0.00238 0.00000 -0.00558 -0.00574 2.14256 A2 2.19731 0.00174 0.00000 0.00565 0.00550 2.20281 A3 1.93083 0.00129 0.00000 0.00341 0.00326 1.93409 A4 2.05410 -0.00000 0.00000 -0.00080 -0.00080 2.05330 A5 2.10660 0.00057 0.00000 0.00218 0.00218 2.10878 A6 1.99855 -0.00015 0.00000 -0.00013 -0.00013 1.99842 A7 2.17798 -0.00042 0.00000 -0.00208 -0.00208 2.17590 A8 2.08479 0.00007 0.00000 0.00024 0.00024 2.08503 A9 2.12659 -0.00010 0.00000 -0.00083 -0.00083 2.12576 A10 2.07180 0.00003 0.00000 0.00059 0.00059 2.07239 A11 1.91641 0.00011 0.00000 0.00160 0.00160 1.91801 A12 1.91970 -0.00049 0.00000 -0.00149 -0.00149 1.91820 A13 1.90954 0.00049 0.00000 0.00049 0.00049 1.91003 A14 1.92885 0.00015 0.00000 0.00037 0.00037 1.92921 A15 1.91668 -0.00018 0.00000 0.00066 0.00066 1.91735 A16 1.87215 -0.00007 0.00000 -0.00170 -0.00170 1.87044 D1 0.73304 -0.01122 0.00000 0.00000 0.00000 0.73304 D2 -2.52656 -0.00542 0.00000 0.03076 0.03062 -2.49594 D3 0.08952 0.00286 0.00000 0.00629 0.00633 0.09586 D4 2.21578 0.00280 0.00000 0.00681 0.00686 2.22265 D5 -2.01519 0.00271 0.00000 0.00416 0.00421 -2.01098 D6 -2.93001 -0.00279 0.00000 -0.02460 -0.02464 -2.95465 D7 -0.80374 -0.00285 0.00000 -0.02407 -0.02412 -0.82786 D8 1.24847 -0.00294 0.00000 -0.02672 -0.02677 1.22170 D9 3.06438 -0.00017 0.00000 -0.03771 -0.03771 3.02666 D10 -0.08786 -0.00021 0.00000 -0.04057 -0.04057 -0.12842 D11 -3.12573 -0.00003 0.00000 -0.00360 -0.00360 -3.12933 D12 0.01656 -0.00002 0.00000 -0.00235 -0.00235 0.01421 D13 0.02765 0.00001 0.00000 -0.00046 -0.00046 0.02719 D14 -3.11324 0.00002 0.00000 0.00080 0.00080 -3.11245 Item Value Threshold Converged? Maximum Force 0.001999 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.070960 0.001800 NO RMS Displacement 0.025641 0.001200 NO Predicted change in Energy=-7.606919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.075759 -0.356523 -0.032487 2 6 0 -0.014120 -0.215873 1.155882 3 8 0 1.145115 -0.424664 1.872821 4 6 0 2.326687 0.048828 1.333830 5 6 0 3.453928 -0.000779 2.023520 6 1 0 4.362564 0.385984 1.585216 7 1 0 3.494820 -0.421380 3.019618 8 1 0 2.237640 0.434884 0.326443 9 6 0 -1.163332 0.078519 2.074369 10 1 0 -2.097042 0.053332 1.518376 11 1 0 -1.183199 -0.647252 2.888991 12 1 0 -1.025761 1.064925 2.524396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198250 0.000000 3 O 2.263929 1.378921 0.000000 4 C 2.793363 2.362437 1.382324 0.000000 5 C 4.100293 3.581399 2.352234 1.322424 0.000000 6 H 4.781944 4.438685 3.330443 2.078862 1.080424 7 H 4.697721 3.978493 2.614626 2.104166 1.082030 8 H 2.471229 2.486338 2.079355 1.082495 2.132892 9 C 2.410585 1.500325 2.371233 3.567845 4.618221 10 H 2.580453 2.131299 3.296315 4.427578 5.574169 11 H 3.137831 2.134596 2.550136 3.901583 4.761293 12 H 3.075820 2.129951 2.712218 3.699839 4.631869 6 7 8 9 10 6 H 0.000000 7 H 1.860733 0.000000 8 H 2.470263 3.093037 0.000000 9 C 5.556018 4.779308 3.840424 0.000000 10 H 6.468511 5.809303 4.511735 1.087003 0.000000 11 H 5.789896 4.685290 4.409060 1.091213 1.790115 12 H 5.511539 4.784349 3.984688 1.092907 1.784108 11 12 11 H 0.000000 12 H 1.757630 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9831776 2.2242865 1.8506236 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7521149361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001343 0.003773 -0.003723 Rot= 0.999997 -0.002452 0.000018 -0.000205 Ang= -0.28 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568210158 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002387444 0.008331795 -0.001061078 2 6 -0.002818706 -0.015208362 0.000132408 3 8 -0.000321107 0.013162244 0.004146282 4 6 0.000724127 -0.006312380 -0.003186308 5 6 -0.000023155 -0.000019524 -0.000018721 6 1 -0.000008715 -0.000012134 -0.000007085 7 1 0.000041751 0.000011011 0.000015150 8 1 -0.000002402 0.000027690 -0.000070817 9 6 -0.000000556 0.000143451 0.000148384 10 1 -0.000013834 -0.000033430 -0.000010799 11 1 -0.000005763 -0.000050369 -0.000031506 12 1 0.000040916 -0.000039992 -0.000055910 ------------------------------------------------------------------- Cartesian Forces: Max 0.015208362 RMS 0.003932159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010262319 RMS 0.002039936 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.53D-05 DEPred=-7.61D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 5.9970D-01 2.3538D-01 Trust test= 9.90D-01 RLast= 7.85D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00479 0.02802 0.03128 0.04007 Eigenvalues --- 0.04700 0.06100 0.06922 0.12887 0.15199 Eigenvalues --- 0.15905 0.16070 0.16325 0.16641 0.19410 Eigenvalues --- 0.21922 0.27405 0.28303 0.33992 0.34165 Eigenvalues --- 0.34964 0.35628 0.35823 0.36063 0.36225 Eigenvalues --- 0.44881 0.57516 0.63175 0.955841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.14350798D-06 EMin= 8.08893891D-04 Quartic linear search produced a step of 0.00802. Iteration 1 RMS(Cart)= 0.00289268 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26436 -0.00005 -0.00001 -0.00011 -0.00012 2.26424 R2 2.60578 -0.00024 0.00004 -0.00016 -0.00012 2.60566 R3 2.83520 0.00002 -0.00001 0.00007 0.00006 2.83526 R4 2.61221 -0.00026 -0.00000 -0.00060 -0.00060 2.61161 R5 2.49902 0.00000 0.00000 0.00003 0.00003 2.49905 R6 2.04562 0.00008 0.00000 0.00017 0.00017 2.04579 R7 2.04171 -0.00001 -0.00000 -0.00001 -0.00001 2.04170 R8 2.04474 0.00001 -0.00000 0.00002 0.00002 2.04476 R9 2.05414 0.00002 -0.00000 0.00006 0.00006 2.05420 R10 2.06209 0.00001 0.00000 0.00004 0.00004 2.06213 R11 2.06530 -0.00005 0.00000 -0.00019 -0.00019 2.06511 A1 2.14256 -0.00050 -0.00005 -0.00072 -0.00077 2.14179 A2 2.20281 0.00071 0.00004 0.00085 0.00089 2.20371 A3 1.93409 0.00012 0.00003 -0.00013 -0.00011 1.93398 A4 2.05330 -0.00012 -0.00001 -0.00012 -0.00013 2.05317 A5 2.10878 0.00007 0.00002 0.00044 0.00046 2.10924 A6 1.99842 -0.00003 -0.00000 -0.00003 -0.00003 1.99839 A7 2.17590 -0.00004 -0.00002 -0.00041 -0.00043 2.17547 A8 2.08503 -0.00004 0.00000 -0.00026 -0.00025 2.08478 A9 2.12576 0.00006 -0.00001 0.00046 0.00045 2.12621 A10 2.07239 -0.00002 0.00000 -0.00020 -0.00020 2.07220 A11 1.91801 0.00000 0.00001 0.00003 0.00005 1.91805 A12 1.91820 -0.00003 -0.00001 -0.00048 -0.00050 1.91770 A13 1.91003 -0.00007 0.00000 -0.00018 -0.00017 1.90985 A14 1.92921 -0.00001 0.00000 -0.00033 -0.00033 1.92889 A15 1.91735 0.00004 0.00001 0.00048 0.00048 1.91783 A16 1.87044 0.00006 -0.00001 0.00049 0.00048 1.87092 D1 0.73304 -0.01026 0.00000 0.00000 -0.00000 0.73304 D2 -2.49594 -0.00630 0.00025 0.00001 0.00026 -2.49568 D3 0.09586 0.00204 0.00005 -0.00321 -0.00316 0.09269 D4 2.22265 0.00201 0.00006 -0.00392 -0.00386 2.21878 D5 -2.01098 0.00203 0.00003 -0.00371 -0.00368 -2.01466 D6 -2.95465 -0.00202 -0.00020 -0.00313 -0.00333 -2.95798 D7 -0.82786 -0.00205 -0.00019 -0.00383 -0.00403 -0.83189 D8 1.22170 -0.00203 -0.00021 -0.00363 -0.00384 1.21786 D9 3.02666 0.00003 -0.00030 0.00579 0.00549 3.03216 D10 -0.12842 0.00001 -0.00033 0.00585 0.00553 -0.12290 D11 -3.12933 -0.00002 -0.00003 0.00019 0.00016 -3.12917 D12 0.01421 -0.00002 -0.00002 0.00017 0.00015 0.01436 D13 0.02719 0.00000 -0.00000 0.00012 0.00012 0.02731 D14 -3.11245 0.00001 0.00001 0.00009 0.00010 -3.11235 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.008797 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-5.344685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073877 -0.361179 -0.031312 2 6 0 -0.013988 -0.217061 1.156666 3 8 0 1.144979 -0.422712 1.874819 4 6 0 2.326016 0.050525 1.335250 5 6 0 3.454476 -0.001373 2.022810 6 1 0 4.362479 0.385651 1.583437 7 1 0 3.497313 -0.423945 3.018005 8 1 0 2.235916 0.438748 0.328693 9 6 0 -1.163907 0.078929 2.073805 10 1 0 -2.097081 0.054629 1.516812 11 1 0 -1.185482 -0.647243 2.888053 12 1 0 -1.025303 1.065032 2.523938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198185 0.000000 3 O 2.263345 1.378855 0.000000 4 C 2.792218 2.362015 1.382004 0.000000 5 C 4.098555 3.581476 2.352276 1.322442 0.000000 6 H 4.779793 4.438340 3.330264 2.078722 1.080419 7 H 4.696347 3.979526 2.615407 2.104453 1.082042 8 H 2.470756 2.485497 2.079125 1.082586 2.132751 9 C 2.411095 1.500356 2.371117 3.567328 4.619363 10 H 2.581266 2.131383 3.296510 4.426824 5.574850 11 H 3.136907 2.134281 2.551099 3.902396 4.763927 12 H 3.077107 2.129778 2.710141 3.697776 4.632146 6 7 8 9 10 6 H 0.000000 7 H 1.860630 0.000000 8 H 2.469710 3.093180 0.000000 9 C 5.556571 4.782402 3.838448 0.000000 10 H 6.468379 5.812044 4.509328 1.087035 0.000000 11 H 5.792129 4.689917 4.408590 1.091233 1.789955 12 H 5.511288 4.786984 3.980815 1.092808 1.784355 11 12 11 H 0.000000 12 H 1.757874 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9871402 2.2243900 1.8509588 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7681780768 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.83D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000721 -0.005574 0.000460 Rot= 1.000000 0.000836 0.000070 -0.000093 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568210751 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002196879 0.008347531 -0.001176461 2 6 -0.002688978 -0.015193766 0.000209915 3 8 -0.000408801 0.013106313 0.004286527 4 6 0.000878102 -0.006269497 -0.003288472 5 6 -0.000001612 -0.000004959 -0.000007716 6 1 -0.000004041 0.000002109 -0.000001314 7 1 0.000012449 0.000004340 0.000001342 8 1 0.000011922 -0.000003375 -0.000021585 9 6 -0.000008170 0.000058491 0.000015979 10 1 0.000002758 -0.000016180 0.000000343 11 1 -0.000002816 -0.000017961 -0.000006054 12 1 0.000012307 -0.000013046 -0.000012505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015193766 RMS 0.003927224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010248377 RMS 0.002035971 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.93D-07 DEPred=-5.34D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.20D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00085 0.00511 0.02809 0.03123 0.04019 Eigenvalues --- 0.04697 0.06033 0.06894 0.12314 0.14976 Eigenvalues --- 0.15652 0.15980 0.16323 0.16630 0.19703 Eigenvalues --- 0.22105 0.27329 0.28126 0.33470 0.34163 Eigenvalues --- 0.34955 0.35644 0.35727 0.35891 0.36118 Eigenvalues --- 0.44880 0.51197 0.62630 0.964141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.18458311D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01476 -0.01476 Iteration 1 RMS(Cart)= 0.00142745 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26424 0.00005 -0.00000 0.00006 0.00005 2.26429 R2 2.60566 -0.00010 -0.00000 -0.00024 -0.00024 2.60542 R3 2.83526 -0.00000 0.00000 0.00003 0.00004 2.83530 R4 2.61161 -0.00009 -0.00001 -0.00021 -0.00022 2.61139 R5 2.49905 0.00000 0.00000 0.00001 0.00001 2.49906 R6 2.04579 0.00002 0.00000 0.00005 0.00006 2.04585 R7 2.04170 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R8 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R9 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R10 2.06213 0.00001 0.00000 0.00003 0.00003 2.06217 R11 2.06511 -0.00002 -0.00000 -0.00007 -0.00007 2.06504 A1 2.14179 -0.00029 -0.00001 -0.00007 -0.00009 2.14170 A2 2.20371 0.00052 0.00001 0.00006 0.00007 2.20378 A3 1.93398 0.00010 -0.00000 0.00004 0.00004 1.93402 A4 2.05317 -0.00003 -0.00000 -0.00001 -0.00001 2.05316 A5 2.10924 0.00003 0.00001 0.00018 0.00019 2.10943 A6 1.99839 -0.00000 -0.00000 0.00000 0.00000 1.99839 A7 2.17547 -0.00003 -0.00001 -0.00019 -0.00019 2.17528 A8 2.08478 -0.00001 -0.00000 -0.00010 -0.00010 2.08468 A9 2.12621 0.00002 0.00001 0.00019 0.00019 2.12640 A10 2.07220 -0.00001 -0.00000 -0.00009 -0.00009 2.07211 A11 1.91805 -0.00000 0.00000 -0.00002 -0.00002 1.91803 A12 1.91770 -0.00001 -0.00001 -0.00017 -0.00018 1.91752 A13 1.90985 -0.00002 -0.00000 -0.00005 -0.00005 1.90980 A14 1.92889 -0.00000 -0.00000 -0.00014 -0.00015 1.92874 A15 1.91783 0.00002 0.00001 0.00024 0.00025 1.91808 A16 1.87092 0.00002 0.00001 0.00015 0.00015 1.87108 D1 0.73304 -0.01025 -0.00000 0.00000 -0.00000 0.73304 D2 -2.49568 -0.00632 0.00000 0.00022 0.00022 -2.49545 D3 0.09269 0.00203 -0.00005 -0.00074 -0.00079 0.09191 D4 2.21878 0.00202 -0.00006 -0.00104 -0.00110 2.21768 D5 -2.01466 0.00202 -0.00005 -0.00099 -0.00105 -2.01571 D6 -2.95798 -0.00202 -0.00005 -0.00097 -0.00101 -2.95899 D7 -0.83189 -0.00203 -0.00006 -0.00127 -0.00133 -0.83322 D8 1.21786 -0.00203 -0.00006 -0.00122 -0.00128 1.21658 D9 3.03216 -0.00001 0.00008 -0.00202 -0.00194 3.03021 D10 -0.12290 -0.00002 0.00008 -0.00232 -0.00224 -0.12513 D11 -3.12917 -0.00000 0.00000 -0.00023 -0.00023 -3.12940 D12 0.01436 -0.00001 0.00000 -0.00035 -0.00035 0.01401 D13 0.02731 0.00001 0.00000 0.00009 0.00010 0.02741 D14 -3.11235 0.00000 0.00000 -0.00003 -0.00003 -3.11237 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-1.048967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.073974 -0.360372 -0.031536 2 6 0 -0.014000 -0.217030 1.156559 3 8 0 1.144890 -0.423466 1.874370 4 6 0 2.325887 0.049761 1.335002 5 6 0 3.454128 -0.000803 2.023026 6 1 0 4.362061 0.386101 1.583408 7 1 0 3.496978 -0.421992 3.018806 8 1 0 2.236194 0.436683 0.327875 9 6 0 -1.163705 0.078994 2.073986 10 1 0 -2.096846 0.056331 1.516872 11 1 0 -1.186115 -0.648461 2.887089 12 1 0 -1.023957 1.064253 2.525518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198213 0.000000 3 O 2.263204 1.378729 0.000000 4 C 2.791947 2.361798 1.381888 0.000000 5 C 4.098540 3.581261 2.352302 1.322446 0.000000 6 H 4.779506 4.438003 3.330202 2.078662 1.080417 7 H 4.696817 3.979565 2.615732 2.104567 1.082041 8 H 2.470092 2.485444 2.079050 1.082616 2.132673 9 C 2.411178 1.500375 2.371060 3.567100 4.618804 10 H 2.581322 2.131385 3.296493 4.426476 5.574296 11 H 3.136595 2.134179 2.551433 3.902646 4.764234 12 H 3.077425 2.129729 2.709464 3.697022 4.630344 6 7 8 9 10 6 H 0.000000 7 H 1.860578 0.000000 8 H 2.469460 3.093220 0.000000 9 C 5.555994 4.781803 3.838771 0.000000 10 H 6.467662 5.811666 4.509282 1.087033 0.000000 11 H 5.792423 4.690416 4.409004 1.091251 1.789876 12 H 5.509687 4.784465 3.981465 1.092770 1.784478 11 12 11 H 0.000000 12 H 1.757959 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9853199 2.2247854 1.8511481 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7754613789 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000119 0.000776 -0.000111 Rot= 1.000000 -0.000137 -0.000002 0.000010 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568210860 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002171772 0.008339278 -0.001142599 2 6 -0.002738329 -0.015160862 0.000117135 3 8 -0.000393470 0.013074015 0.004388228 4 6 0.000949653 -0.006247002 -0.003357163 5 6 0.000000389 -0.000001408 0.000006119 6 1 -0.000001261 0.000001821 -0.000003439 7 1 0.000001552 -0.000002411 -0.000000290 8 1 0.000004683 -0.000001920 -0.000001808 9 6 0.000005127 0.000003428 -0.000009345 10 1 0.000002084 -0.000003002 0.000001301 11 1 -0.000002787 -0.000001727 0.000001493 12 1 0.000000586 -0.000000211 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.015160862 RMS 0.003924526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010235853 RMS 0.002033361 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-07 DEPred=-1.05D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.10D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00087 0.00520 0.02785 0.03132 0.04003 Eigenvalues --- 0.04675 0.05975 0.06885 0.12262 0.14737 Eigenvalues --- 0.15590 0.15978 0.16439 0.16634 0.19896 Eigenvalues --- 0.21784 0.27368 0.27960 0.33798 0.34252 Eigenvalues --- 0.34994 0.35651 0.35825 0.35914 0.36127 Eigenvalues --- 0.44665 0.48121 0.62551 0.963971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.72560063D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95866 0.03054 0.01080 Iteration 1 RMS(Cart)= 0.00007292 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26429 0.00003 -0.00000 0.00004 0.00003 2.26433 R2 2.60542 -0.00001 0.00001 -0.00006 -0.00005 2.60537 R3 2.83530 -0.00001 -0.00000 -0.00001 -0.00002 2.83528 R4 2.61139 -0.00001 0.00002 -0.00005 -0.00004 2.61135 R5 2.49906 0.00000 -0.00000 0.00000 0.00000 2.49906 R6 2.04585 0.00000 -0.00000 0.00001 0.00000 2.04585 R7 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R8 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R9 2.05420 -0.00000 -0.00000 -0.00001 -0.00001 2.05419 R10 2.06217 0.00000 -0.00000 0.00001 0.00001 2.06217 R11 2.06504 0.00000 0.00001 -0.00001 -0.00000 2.06503 A1 2.14170 -0.00026 0.00001 -0.00001 0.00001 2.14171 A2 2.20378 0.00049 -0.00001 -0.00002 -0.00003 2.20374 A3 1.93402 0.00010 -0.00000 0.00003 0.00003 1.93405 A4 2.05316 -0.00000 0.00000 0.00000 0.00000 2.05316 A5 2.10943 -0.00000 -0.00001 0.00002 0.00001 2.10943 A6 1.99839 0.00000 0.00000 0.00003 0.00003 1.99842 A7 2.17528 -0.00000 0.00001 -0.00005 -0.00003 2.17524 A8 2.08468 -0.00001 0.00001 -0.00005 -0.00004 2.08463 A9 2.12640 0.00000 -0.00001 0.00005 0.00004 2.12644 A10 2.07211 0.00000 0.00001 0.00000 0.00001 2.07211 A11 1.91803 -0.00000 0.00000 -0.00002 -0.00002 1.91802 A12 1.91752 0.00000 0.00001 0.00000 0.00002 1.91754 A13 1.90980 0.00000 0.00000 -0.00001 -0.00000 1.90980 A14 1.92874 -0.00000 0.00001 -0.00003 -0.00003 1.92871 A15 1.91808 0.00000 -0.00002 0.00004 0.00002 1.91810 A16 1.87108 -0.00000 -0.00001 0.00002 0.00001 1.87109 D1 0.73304 -0.01024 0.00000 0.00000 0.00000 0.73304 D2 -2.49545 -0.00633 -0.00001 0.00002 0.00002 -2.49544 D3 0.09191 0.00202 0.00007 0.00006 0.00012 0.09203 D4 2.21768 0.00202 0.00009 0.00001 0.00009 2.21777 D5 -2.01571 0.00202 0.00008 0.00003 0.00011 -2.01560 D6 -2.95899 -0.00202 0.00008 0.00002 0.00010 -2.95889 D7 -0.83322 -0.00202 0.00010 -0.00003 0.00007 -0.83315 D8 1.21658 -0.00202 0.00009 -0.00000 0.00009 1.21667 D9 3.03021 0.00000 0.00002 0.00004 0.00006 3.03027 D10 -0.12513 -0.00000 0.00003 -0.00003 0.00000 -0.12513 D11 -3.12940 -0.00000 0.00001 -0.00000 0.00001 -3.12939 D12 0.01401 0.00000 0.00001 0.00003 0.00004 0.01405 D13 0.02741 0.00000 -0.00001 0.00007 0.00007 0.02748 D14 -3.11237 0.00000 -0.00000 0.00010 0.00010 -3.11227 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-6.781438D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1982 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3787 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5004 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0826 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7106 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.2671 -DE/DX = 0.0005 ! ! A3 A(3,2,9) 110.8111 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.6372 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.8613 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.4993 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.6342 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4431 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8339 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7229 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.8952 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.8659 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4237 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.5086 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.8979 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.2047 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 41.9999 -DE/DX = -0.0102 ! ! D2 D(9,2,3,4) -142.979 -DE/DX = -0.0063 ! ! D3 D(1,2,9,10) 5.2659 -DE/DX = 0.002 ! ! D4 D(1,2,9,11) 127.0637 -DE/DX = 0.002 ! ! D5 D(1,2,9,12) -115.4916 -DE/DX = 0.002 ! ! D6 D(3,2,9,10) -169.5376 -DE/DX = -0.002 ! ! D7 D(3,2,9,11) -47.7397 -DE/DX = -0.002 ! ! D8 D(3,2,9,12) 69.705 -DE/DX = -0.002 ! ! D9 D(2,3,4,5) 173.6185 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -7.1695 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.3012 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.8028 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.5703 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.3257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02482276 RMS(Int)= 0.01010553 Iteration 2 RMS(Cart)= 0.00051888 RMS(Int)= 0.01009876 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.01009876 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01009876 Iteration 1 RMS(Cart)= 0.00948810 RMS(Int)= 0.00384219 Iteration 2 RMS(Cart)= 0.00361501 RMS(Int)= 0.00427025 Iteration 3 RMS(Cart)= 0.00137428 RMS(Int)= 0.00462393 Iteration 4 RMS(Cart)= 0.00052202 RMS(Int)= 0.00477902 Iteration 5 RMS(Cart)= 0.00019823 RMS(Int)= 0.00484054 Iteration 6 RMS(Cart)= 0.00007527 RMS(Int)= 0.00486425 Iteration 7 RMS(Cart)= 0.00002858 RMS(Int)= 0.00487331 Iteration 8 RMS(Cart)= 0.00001085 RMS(Int)= 0.00487675 Iteration 9 RMS(Cart)= 0.00000412 RMS(Int)= 0.00487806 Iteration 10 RMS(Cart)= 0.00000156 RMS(Int)= 0.00487856 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00487875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.102415 -0.420267 -0.035888 2 6 0 -0.014947 -0.233115 1.144477 3 8 0 1.146019 -0.455289 1.854155 4 6 0 2.320133 0.061784 1.340519 5 6 0 3.448062 -0.003827 2.027800 6 1 0 4.350358 0.417979 1.609047 7 1 0 3.496206 -0.471483 3.002462 8 1 0 2.225803 0.494951 0.352746 9 6 0 -1.150667 0.088661 2.070631 10 1 0 -2.091386 0.058465 1.526766 11 1 0 -1.165487 -0.620727 2.899743 12 1 0 -1.000138 1.082868 2.498517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198306 0.000000 3 O 2.265408 1.378711 0.000000 4 C 2.827651 2.361778 1.381931 0.000000 5 C 4.127725 3.581237 2.352312 1.322453 0.000000 6 H 4.820338 4.437976 3.330235 2.078652 1.080469 7 H 4.710017 3.979587 2.615769 2.104655 1.082121 8 H 2.531652 2.485534 2.079212 1.082695 2.132722 9 C 2.407335 1.500387 2.370128 3.546864 4.599858 10 H 2.574310 2.131376 3.294224 4.415450 5.562409 11 H 3.128616 2.134232 2.542377 3.878989 4.735576 12 H 3.080346 2.129751 2.717925 3.661663 4.603147 6 7 8 9 10 6 H 0.000000 7 H 1.860732 0.000000 8 H 2.469403 3.093366 0.000000 9 C 5.530171 4.772368 3.810086 0.000000 10 H 6.452293 5.803421 4.495216 1.087039 0.000000 11 H 5.759284 4.665212 4.385520 1.091274 1.789877 12 H 5.464526 4.784044 3.918760 1.092791 1.784523 11 12 11 H 0.000000 12 H 1.757999 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9221853 2.2190461 1.8539070 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6642499021 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.009819 -0.065196 -0.010083 Rot= 0.999976 0.006832 -0.000319 -0.000641 Ang= 0.79 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566343848 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004375590 0.010232157 -0.001090196 2 6 -0.006788776 -0.019955711 0.000914493 3 8 0.001133169 0.014295358 0.003786730 4 6 0.001016778 -0.006619143 -0.003062367 5 6 0.000282467 0.000274853 -0.000267810 6 1 -0.000010548 -0.000059553 0.000011490 7 1 -0.000071879 0.000056102 -0.000080959 8 1 0.000177304 0.000000143 -0.000177376 9 6 -0.000109511 0.001597272 -0.000195817 10 1 -0.000046639 0.000135209 0.000020365 11 1 0.000255998 -0.000034005 -0.000140447 12 1 -0.000213955 0.000077316 0.000281893 ------------------------------------------------------------------- Cartesian Forces: Max 0.019955711 RMS 0.004852090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011814717 RMS 0.002419481 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.00520 0.02784 0.03132 0.04009 Eigenvalues --- 0.04677 0.05975 0.06885 0.12261 0.14736 Eigenvalues --- 0.15590 0.15978 0.16439 0.16631 0.19882 Eigenvalues --- 0.21774 0.27361 0.27941 0.33796 0.34241 Eigenvalues --- 0.34991 0.35646 0.35817 0.35908 0.36126 Eigenvalues --- 0.44642 0.48112 0.62550 0.963961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.65286970D-04 EMin= 8.68822900D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02541362 RMS(Int)= 0.00036306 Iteration 2 RMS(Cart)= 0.00051240 RMS(Int)= 0.00005269 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005269 Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00001065 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001101 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26447 -0.00084 0.00000 -0.00114 -0.00114 2.26333 R2 2.60539 0.00096 0.00000 0.00433 0.00433 2.60972 R3 2.83532 0.00045 0.00000 -0.00078 -0.00078 2.83454 R4 2.61147 0.00014 0.00000 -0.00132 -0.00132 2.61015 R5 2.49907 -0.00002 0.00000 0.00015 0.00015 2.49922 R6 2.04600 0.00015 0.00000 0.00059 0.00059 2.04659 R7 2.04179 -0.00004 0.00000 -0.00010 -0.00010 2.04169 R8 2.04491 -0.00010 0.00000 -0.00017 -0.00017 2.04474 R9 2.05421 0.00003 0.00000 -0.00008 -0.00008 2.05412 R10 2.06221 -0.00009 0.00000 0.00035 0.00035 2.06256 R11 2.06508 0.00015 0.00000 0.00007 0.00007 2.06515 A1 2.14520 -0.00249 0.00000 -0.00583 -0.00601 2.13919 A2 2.19725 0.00186 0.00000 0.00564 0.00548 2.20273 A3 1.93288 0.00136 0.00000 0.00418 0.00401 1.93689 A4 2.05310 0.00022 0.00000 -0.00029 -0.00029 2.05280 A5 2.10938 0.00056 0.00000 0.00262 0.00261 2.11199 A6 1.99849 -0.00010 0.00000 0.00048 0.00048 1.99897 A7 2.17523 -0.00045 0.00000 -0.00315 -0.00315 2.17208 A8 2.08458 0.00007 0.00000 -0.00063 -0.00063 2.08394 A9 2.12643 -0.00010 0.00000 0.00006 0.00006 2.12649 A10 2.07218 0.00003 0.00000 0.00056 0.00056 2.07274 A11 1.91800 0.00012 0.00000 0.00139 0.00139 1.91939 A12 1.91756 -0.00052 0.00000 -0.00194 -0.00194 1.91561 A13 1.90980 0.00052 0.00000 0.00063 0.00063 1.91043 A14 1.92870 0.00016 0.00000 -0.00045 -0.00045 1.92826 A15 1.91812 -0.00021 0.00000 0.00152 0.00151 1.91963 A16 1.87108 -0.00008 0.00000 -0.00121 -0.00121 1.86987 D1 0.83776 -0.01181 0.00000 0.00000 0.00000 0.83776 D2 -2.43107 -0.00569 0.00000 0.03272 0.03257 -2.39850 D3 0.07143 0.00301 0.00000 0.00267 0.00273 0.07416 D4 2.19716 0.00294 0.00000 0.00176 0.00182 2.19898 D5 -2.03620 0.00285 0.00000 -0.00047 -0.00042 -2.03662 D6 -2.93828 -0.00295 0.00000 -0.03021 -0.03026 -2.96854 D7 -0.81255 -0.00302 0.00000 -0.03112 -0.03117 -0.84373 D8 1.23727 -0.00311 0.00000 -0.03335 -0.03341 1.20386 D9 3.03027 -0.00017 0.00000 -0.03226 -0.03225 2.99801 D10 -0.12513 -0.00022 0.00000 -0.03607 -0.03607 -0.16120 D11 -3.12939 -0.00007 0.00000 -0.00422 -0.00422 -3.13361 D12 0.01405 -0.00005 0.00000 -0.00230 -0.00230 0.01175 D13 0.02748 -0.00001 0.00000 -0.00005 -0.00005 0.02743 D14 -3.11227 -0.00000 0.00000 0.00187 0.00187 -3.11040 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.075099 0.001800 NO RMS Displacement 0.025434 0.001200 NO Predicted change in Energy=-8.480373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.103131 -0.414827 -0.040802 2 6 0 -0.018871 -0.250823 1.142624 3 8 0 1.147754 -0.483338 1.844115 4 6 0 2.316736 0.049971 1.337295 5 6 0 3.441612 0.008676 2.031586 6 1 0 4.339298 0.440424 1.613195 7 1 0 3.491801 -0.450003 3.010301 8 1 0 2.224725 0.472772 0.344482 9 6 0 -1.145438 0.090556 2.072263 10 1 0 -2.086444 0.098205 1.528199 11 1 0 -1.182198 -0.632910 2.888672 12 1 0 -0.964301 1.071297 2.519047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197704 0.000000 3 O 2.263254 1.381002 0.000000 4 C 2.823286 2.362930 1.381233 0.000000 5 C 4.127874 3.582253 2.353510 1.322532 0.000000 6 H 4.816880 4.437668 3.330557 2.078300 1.080415 7 H 4.715294 3.981546 2.618331 2.104685 1.082030 8 H 2.520949 2.488844 2.079162 1.083008 2.131319 9 C 2.409743 1.499974 2.374897 3.539558 4.587961 10 H 2.580407 2.131982 3.301217 4.407580 5.551650 11 H 3.129499 2.132604 2.557762 3.887883 4.746140 12 H 3.082695 2.129877 2.707988 3.633847 4.558382 6 7 8 9 10 6 H 0.000000 7 H 1.860918 0.000000 8 H 2.466191 3.092505 0.000000 9 C 5.515023 4.761943 3.806483 0.000000 10 H 6.435409 5.797756 4.486386 1.086994 0.000000 11 H 5.767651 4.679157 4.393468 1.091457 1.789714 12 H 5.417262 4.734187 3.906002 1.092830 1.785467 11 12 11 H 0.000000 12 H 1.757391 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8598585 2.2240348 1.8580298 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6734357739 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.90D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001547 -0.002713 -0.003481 Rot= 0.999999 -0.001496 0.000020 -0.000352 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566430883 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002815805 0.008656523 -0.001049815 2 6 -0.003587325 -0.015618877 -0.000194305 3 8 -0.000404943 0.013133604 0.005075161 4 6 0.001169477 -0.006297894 -0.003907701 5 6 0.000041810 0.000022212 -0.000053792 6 1 0.000018986 -0.000038606 0.000023321 7 1 -0.000013804 0.000052200 0.000002742 8 1 -0.000044087 0.000036400 -0.000003059 9 6 0.000018110 0.000015500 0.000162892 10 1 -0.000033077 0.000030883 -0.000022563 11 1 0.000019295 0.000014163 -0.000020179 12 1 -0.000000246 -0.000006108 -0.000012702 ------------------------------------------------------------------- Cartesian Forces: Max 0.015618877 RMS 0.004067421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010755124 RMS 0.002138290 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.70D-05 DEPred=-8.48D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 5.9970D-01 2.4328D-01 Trust test= 1.03D+00 RLast= 8.11D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00514 0.02793 0.03147 0.03989 Eigenvalues --- 0.04667 0.05986 0.06881 0.12250 0.14716 Eigenvalues --- 0.15588 0.15978 0.16480 0.16577 0.19749 Eigenvalues --- 0.21781 0.27361 0.27998 0.33732 0.34162 Eigenvalues --- 0.34962 0.35635 0.35766 0.35883 0.36126 Eigenvalues --- 0.44616 0.48048 0.62543 0.961861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.02814547D-07 EMin= 8.68674863D-04 Quartic linear search produced a step of 0.04809. Iteration 1 RMS(Cart)= 0.00147065 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26333 -0.00035 -0.00005 -0.00043 -0.00048 2.26285 R2 2.60972 0.00006 0.00021 0.00045 0.00066 2.61038 R3 2.83454 0.00008 -0.00004 0.00004 0.00000 2.83454 R4 2.61015 0.00003 -0.00006 -0.00002 -0.00008 2.61007 R5 2.49922 0.00002 0.00001 0.00007 0.00007 2.49930 R6 2.04659 0.00002 0.00003 0.00001 0.00004 2.04663 R7 2.04169 -0.00001 -0.00000 -0.00000 -0.00001 2.04168 R8 2.04474 -0.00002 -0.00001 -0.00005 -0.00006 2.04468 R9 2.05412 0.00004 -0.00000 0.00014 0.00014 2.05426 R10 2.06256 -0.00003 0.00002 -0.00013 -0.00011 2.06244 R11 2.06515 -0.00001 0.00000 -0.00001 -0.00000 2.06515 A1 2.13919 -0.00057 -0.00029 -0.00063 -0.00093 2.13826 A2 2.20273 0.00084 0.00026 0.00103 0.00128 2.20401 A3 1.93689 0.00011 0.00019 -0.00044 -0.00026 1.93663 A4 2.05280 -0.00006 -0.00001 -0.00021 -0.00022 2.05258 A5 2.11199 0.00007 0.00013 0.00023 0.00036 2.11235 A6 1.99897 -0.00007 0.00002 -0.00027 -0.00024 1.99872 A7 2.17208 0.00000 -0.00015 0.00004 -0.00011 2.17197 A8 2.08394 0.00005 -0.00003 0.00033 0.00030 2.08425 A9 2.12649 -0.00003 0.00000 -0.00015 -0.00015 2.12634 A10 2.07274 -0.00003 0.00003 -0.00018 -0.00015 2.07259 A11 1.91939 0.00001 0.00007 0.00019 0.00026 1.91965 A12 1.91561 -0.00002 -0.00009 0.00015 0.00005 1.91567 A13 1.91043 -0.00001 0.00003 -0.00046 -0.00043 1.91000 A14 1.92826 0.00002 -0.00002 0.00035 0.00033 1.92858 A15 1.91963 -0.00001 0.00007 -0.00037 -0.00030 1.91933 A16 1.86987 0.00001 -0.00006 0.00013 0.00008 1.86995 D1 0.83776 -0.01076 0.00000 0.00000 0.00000 0.83776 D2 -2.39850 -0.00658 0.00157 -0.00042 0.00113 -2.39737 D3 0.07416 0.00212 0.00013 0.00165 0.00178 0.07595 D4 2.19898 0.00214 0.00009 0.00230 0.00239 2.20137 D5 -2.03662 0.00213 -0.00002 0.00228 0.00227 -2.03435 D6 -2.96854 -0.00215 -0.00146 0.00221 0.00075 -2.96779 D7 -0.84373 -0.00213 -0.00150 0.00286 0.00136 -0.84237 D8 1.20386 -0.00213 -0.00161 0.00284 0.00123 1.20509 D9 2.99801 -0.00002 -0.00155 -0.00127 -0.00282 2.99520 D10 -0.16120 -0.00001 -0.00173 -0.00071 -0.00245 -0.16365 D11 -3.13361 -0.00002 -0.00020 -0.00072 -0.00092 -3.13453 D12 0.01175 -0.00004 -0.00011 -0.00122 -0.00133 0.01043 D13 0.02743 -0.00003 -0.00000 -0.00133 -0.00133 0.02609 D14 -3.11040 -0.00005 0.00009 -0.00183 -0.00174 -3.11213 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003751 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-6.763714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.102622 -0.412842 -0.041604 2 6 0 -0.019303 -0.250954 1.141921 3 8 0 1.147611 -0.485253 1.843026 4 6 0 2.316504 0.048860 1.336965 5 6 0 3.441101 0.009058 2.031867 6 1 0 4.338916 0.440673 1.613627 7 1 0 3.490827 -0.448042 3.011310 8 1 0 2.224595 0.471442 0.344026 9 6 0 -1.145090 0.090367 2.072529 10 1 0 -2.086668 0.098759 1.529320 11 1 0 -1.181234 -0.633106 2.888879 12 1 0 -0.963096 1.071039 2.519110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197448 0.000000 3 O 2.262776 1.381351 0.000000 4 C 2.822373 2.363032 1.381189 0.000000 5 C 4.127379 3.582458 2.353742 1.322570 0.000000 6 H 4.816174 4.437896 3.330824 2.078511 1.080410 7 H 4.715336 3.981767 2.618574 2.104608 1.081999 8 H 2.519248 2.488688 2.078980 1.083028 2.131312 9 C 2.410294 1.499976 2.374971 3.539125 4.587092 10 H 2.581856 2.132224 3.301522 4.407654 5.551292 11 H 3.130439 2.132600 2.557184 3.886860 4.744768 12 H 3.082139 2.129569 2.708177 3.632918 4.556552 6 7 8 9 10 6 H 0.000000 7 H 1.860803 0.000000 8 H 2.466411 3.092441 0.000000 9 C 5.514311 4.760559 3.806273 0.000000 10 H 6.435227 5.796873 4.486737 1.087067 0.000000 11 H 5.766396 4.677327 4.392718 1.091397 1.789927 12 H 5.415588 4.731522 3.905366 1.092829 1.785337 11 12 11 H 0.000000 12 H 1.757391 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8543936 2.2247209 1.8583856 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6789072145 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.89D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000098 0.002053 -0.000513 Rot= 1.000000 -0.000398 0.000027 0.000027 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566431584 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002560642 0.008606937 -0.001344774 2 6 -0.003220019 -0.015526522 0.000090724 3 8 -0.000463362 0.013132615 0.005206192 4 6 0.001172336 -0.006230085 -0.003965081 5 6 -0.000020249 0.000013216 -0.000021616 6 1 -0.000001921 -0.000008003 0.000010904 7 1 0.000001624 -0.000003780 0.000006793 8 1 -0.000016300 -0.000001097 -0.000014575 9 6 -0.000026518 0.000018683 0.000048155 10 1 0.000002794 0.000006243 -0.000004791 11 1 0.000004118 -0.000004021 -0.000009224 12 1 0.000006856 -0.000004185 -0.000002708 ------------------------------------------------------------------- Cartesian Forces: Max 0.015526522 RMS 0.004046928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010700974 RMS 0.002126284 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.01D-07 DEPred=-6.76D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.69D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00519 0.02775 0.03161 0.03989 Eigenvalues --- 0.04673 0.05982 0.06884 0.12407 0.14650 Eigenvalues --- 0.15579 0.15974 0.16014 0.16532 0.19082 Eigenvalues --- 0.21614 0.27371 0.28704 0.33294 0.34053 Eigenvalues --- 0.34970 0.35567 0.35690 0.35892 0.36176 Eigenvalues --- 0.44429 0.48027 0.62727 0.959411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.96494206D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.03548 0.96452 Iteration 1 RMS(Cart)= 0.00301283 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26285 -0.00001 0.00047 -0.00050 -0.00003 2.26282 R2 2.61038 0.00002 -0.00064 0.00077 0.00013 2.61051 R3 2.83454 0.00003 -0.00000 0.00008 0.00008 2.83462 R4 2.61007 0.00001 0.00008 -0.00004 0.00004 2.61011 R5 2.49930 -0.00002 -0.00007 0.00005 -0.00002 2.49927 R6 2.04663 0.00001 -0.00004 0.00008 0.00004 2.04667 R7 2.04168 -0.00001 0.00001 -0.00004 -0.00003 2.04165 R8 2.04468 0.00001 0.00006 -0.00003 0.00002 2.04471 R9 2.05426 0.00000 -0.00013 0.00013 -0.00001 2.05425 R10 2.06244 -0.00000 0.00011 -0.00006 0.00005 2.06249 R11 2.06515 -0.00000 0.00000 -0.00006 -0.00006 2.06509 A1 2.13826 -0.00030 0.00089 -0.00093 -0.00004 2.13822 A2 2.20401 0.00059 -0.00124 0.00142 0.00019 2.20420 A3 1.93663 0.00008 0.00025 -0.00039 -0.00015 1.93649 A4 2.05258 -0.00003 0.00021 -0.00033 -0.00011 2.05247 A5 2.11235 -0.00001 -0.00034 0.00027 -0.00008 2.11227 A6 1.99872 -0.00001 0.00023 -0.00033 -0.00009 1.99863 A7 2.17197 0.00002 0.00010 0.00007 0.00017 2.17214 A8 2.08425 0.00001 -0.00029 0.00039 0.00010 2.08435 A9 2.12634 -0.00001 0.00014 -0.00021 -0.00006 2.12628 A10 2.07259 -0.00001 0.00015 -0.00019 -0.00004 2.07255 A11 1.91965 -0.00000 -0.00025 0.00023 -0.00002 1.91964 A12 1.91567 -0.00001 -0.00005 -0.00028 -0.00034 1.91533 A13 1.91000 -0.00001 0.00041 -0.00016 0.00025 1.91025 A14 1.92858 0.00001 -0.00031 0.00013 -0.00018 1.92840 A15 1.91933 0.00000 0.00029 0.00004 0.00033 1.91966 A16 1.86995 0.00001 -0.00007 0.00003 -0.00005 1.86990 D1 0.83776 -0.01070 -0.00000 0.00000 -0.00000 0.83776 D2 -2.39737 -0.00661 -0.00109 0.00114 0.00005 -2.39731 D3 0.07595 0.00211 -0.00172 -0.00326 -0.00498 0.07097 D4 2.20137 0.00211 -0.00231 -0.00313 -0.00544 2.19593 D5 -2.03435 0.00211 -0.00219 -0.00335 -0.00554 -2.03990 D6 -2.96779 -0.00212 -0.00072 -0.00430 -0.00502 -2.97282 D7 -0.84237 -0.00212 -0.00131 -0.00417 -0.00548 -0.84785 D8 1.20509 -0.00212 -0.00119 -0.00440 -0.00559 1.19951 D9 2.99520 -0.00001 0.00272 -0.00431 -0.00159 2.99361 D10 -0.16365 -0.00001 0.00236 -0.00400 -0.00164 -0.16529 D11 -3.13453 -0.00000 0.00089 -0.00113 -0.00024 -3.13477 D12 0.01043 0.00000 0.00128 -0.00139 -0.00011 0.01032 D13 0.02609 -0.00000 0.00129 -0.00147 -0.00018 0.02591 D14 -3.11213 0.00000 0.00168 -0.00173 -0.00005 -3.11218 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009433 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-1.465115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.102786 -0.413988 -0.041479 2 6 0 -0.019348 -0.251476 1.141936 3 8 0 1.147683 -0.485550 1.843056 4 6 0 2.316512 0.048231 1.336444 5 6 0 3.440793 0.010290 2.031938 6 1 0 4.338682 0.441336 1.613313 7 1 0 3.490196 -0.444885 3.012308 8 1 0 2.224689 0.468826 0.342632 9 6 0 -1.144861 0.090529 2.072692 10 1 0 -2.085918 0.103750 1.528685 11 1 0 -1.184090 -0.635915 2.886293 12 1 0 -0.960010 1.068851 2.523160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197431 0.000000 3 O 2.262801 1.381421 0.000000 4 C 2.822290 2.363027 1.381209 0.000000 5 C 4.127471 3.582345 2.353696 1.322557 0.000000 6 H 4.816280 4.437861 3.330822 2.078548 1.080395 7 H 4.715516 3.981532 2.618429 2.104570 1.082012 8 H 2.518738 2.488659 2.078954 1.083049 2.131412 9 C 2.410431 1.500018 2.374944 3.539061 4.586537 10 H 2.581915 2.132246 3.301860 4.406975 5.550363 11 H 3.128948 2.132416 2.558929 3.888997 4.747319 12 H 3.083994 2.129763 2.705748 3.631192 4.552902 6 7 8 9 10 6 H 0.000000 7 H 1.860780 0.000000 8 H 2.466648 3.092498 0.000000 9 C 5.513922 4.759549 3.806584 0.000000 10 H 6.434020 5.796136 4.485681 1.087063 0.000000 11 H 5.769052 4.679885 4.394364 1.091424 1.789832 12 H 5.412738 4.725992 3.906026 1.092797 1.785516 11 12 11 H 0.000000 12 H 1.757357 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8518614 2.2250239 1.8584742 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6790890461 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.89D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000184 -0.001706 -0.000065 Rot= 1.000000 0.000214 -0.000019 -0.000053 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566431713 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002538676 0.008595042 -0.001352212 2 6 -0.003184902 -0.015485724 0.000141919 3 8 -0.000483593 0.013124265 0.005177049 4 6 0.001143602 -0.006230996 -0.003966746 5 6 -0.000010355 -0.000000298 -0.000006766 6 1 0.000003142 0.000000118 0.000002834 7 1 0.000001683 -0.000000830 0.000000106 8 1 -0.000002561 -0.000002476 -0.000000694 9 6 -0.000011216 0.000012152 0.000016839 10 1 -0.000000077 -0.000004178 0.000000495 11 1 0.000002832 -0.000004700 -0.000004880 12 1 0.000002770 -0.000002374 -0.000007946 ------------------------------------------------------------------- Cartesian Forces: Max 0.015485724 RMS 0.004038945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010683868 RMS 0.002122902 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.29D-07 DEPred=-1.47D-07 R= 8.79D-01 Trust test= 8.79D-01 RLast= 1.33D-02 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00107 0.00506 0.02783 0.03172 0.03954 Eigenvalues --- 0.04660 0.05992 0.06874 0.12398 0.14486 Eigenvalues --- 0.15203 0.15606 0.15981 0.16518 0.19121 Eigenvalues --- 0.21510 0.27375 0.28265 0.33164 0.34074 Eigenvalues --- 0.35000 0.35562 0.35691 0.35892 0.36170 Eigenvalues --- 0.44265 0.48035 0.62701 0.956491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.87426336D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83080 0.22570 -0.05650 Iteration 1 RMS(Cart)= 0.00048299 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26282 -0.00001 -0.00002 0.00001 -0.00001 2.26281 R2 2.61051 -0.00000 0.00002 -0.00002 -0.00000 2.61050 R3 2.83462 0.00001 -0.00001 0.00004 0.00003 2.83465 R4 2.61011 0.00001 -0.00001 0.00003 0.00001 2.61012 R5 2.49927 -0.00001 0.00001 -0.00002 -0.00001 2.49926 R6 2.04667 -0.00000 -0.00000 0.00000 0.00000 2.04667 R7 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R8 2.04471 0.00000 -0.00001 0.00001 0.00000 2.04471 R9 2.05425 -0.00000 0.00001 -0.00000 0.00000 2.05426 R10 2.06249 -0.00000 -0.00002 0.00000 -0.00002 2.06248 R11 2.06509 -0.00001 0.00001 -0.00001 -0.00000 2.06508 A1 2.13822 -0.00029 -0.00005 0.00006 0.00001 2.13824 A2 2.20420 0.00056 0.00004 -0.00004 -0.00000 2.20420 A3 1.93649 0.00010 0.00001 -0.00002 -0.00001 1.93648 A4 2.05247 -0.00001 0.00001 -0.00003 -0.00002 2.05245 A5 2.11227 -0.00000 0.00003 -0.00004 -0.00001 2.11226 A6 1.99863 -0.00000 0.00000 -0.00001 -0.00001 1.99862 A7 2.17214 0.00000 -0.00003 0.00006 0.00002 2.17216 A8 2.08435 0.00000 0.00000 0.00003 0.00003 2.08438 A9 2.12628 -0.00000 0.00000 -0.00001 -0.00001 2.12627 A10 2.07255 -0.00000 -0.00000 -0.00002 -0.00002 2.07253 A11 1.91964 0.00000 0.00002 -0.00002 0.00000 1.91964 A12 1.91533 -0.00001 0.00006 -0.00005 0.00001 1.91534 A13 1.91025 -0.00001 -0.00007 -0.00002 -0.00008 1.91017 A14 1.92840 0.00000 0.00005 -0.00001 0.00004 1.92844 A15 1.91966 0.00000 -0.00007 0.00004 -0.00004 1.91963 A16 1.86990 0.00001 0.00001 0.00006 0.00007 1.86997 D1 0.83776 -0.01068 0.00000 0.00000 0.00000 0.83776 D2 -2.39731 -0.00661 0.00005 -0.00006 0.00000 -2.39731 D3 0.07097 0.00210 0.00094 0.00002 0.00096 0.07192 D4 2.19593 0.00210 0.00106 -0.00004 0.00101 2.19694 D5 -2.03990 0.00210 0.00107 -0.00001 0.00106 -2.03884 D6 -2.97282 -0.00210 0.00089 0.00006 0.00095 -2.97186 D7 -0.84785 -0.00210 0.00100 0.00000 0.00101 -0.84684 D8 1.19951 -0.00210 0.00101 0.00003 0.00105 1.20056 D9 2.99361 0.00000 0.00011 -0.00007 0.00004 2.99364 D10 -0.16529 -0.00000 0.00014 -0.00012 0.00002 -0.16526 D11 -3.13477 0.00000 -0.00001 0.00002 0.00001 -3.13476 D12 0.01032 0.00000 -0.00006 0.00006 0.00001 0.01033 D13 0.02591 0.00000 -0.00004 0.00007 0.00003 0.02594 D14 -3.11218 0.00000 -0.00009 0.00011 0.00002 -3.11216 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-7.870830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1974 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3812 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3226 -DE/DX = 0.0 ! ! R6 R(4,8) 1.083 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5112 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.2915 -DE/DX = 0.0006 ! ! A3 A(3,2,9) 110.9525 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.5978 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.0241 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5131 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.4547 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4244 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8268 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7485 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.9871 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.7406 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4494 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4891 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.9887 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.1374 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 47.9999 -DE/DX = -0.0107 ! ! D2 D(9,2,3,4) -137.3558 -DE/DX = -0.0066 ! ! D3 D(1,2,9,10) 4.066 -DE/DX = 0.0021 ! ! D4 D(1,2,9,11) 125.8177 -DE/DX = 0.0021 ! ! D5 D(1,2,9,12) -116.8774 -DE/DX = 0.0021 ! ! D6 D(3,2,9,10) -170.3299 -DE/DX = -0.0021 ! ! D7 D(3,2,9,11) -48.5782 -DE/DX = -0.0021 ! ! D8 D(3,2,9,12) 68.7267 -DE/DX = -0.0021 ! ! D9 D(2,3,4,5) 171.521 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -9.4702 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.6091 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.5913 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.4847 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.3149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02516367 RMS(Int)= 0.01010928 Iteration 2 RMS(Cart)= 0.00050697 RMS(Int)= 0.01010256 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.01010256 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01010256 Iteration 1 RMS(Cart)= 0.00962581 RMS(Int)= 0.00384606 Iteration 2 RMS(Cart)= 0.00366984 RMS(Int)= 0.00427461 Iteration 3 RMS(Cart)= 0.00139593 RMS(Int)= 0.00462896 Iteration 4 RMS(Cart)= 0.00053054 RMS(Int)= 0.00478443 Iteration 5 RMS(Cart)= 0.00020157 RMS(Int)= 0.00484614 Iteration 6 RMS(Cart)= 0.00007658 RMS(Int)= 0.00486994 Iteration 7 RMS(Cart)= 0.00002909 RMS(Int)= 0.00487903 Iteration 8 RMS(Cart)= 0.00001105 RMS(Int)= 0.00488249 Iteration 9 RMS(Cart)= 0.00000420 RMS(Int)= 0.00488381 Iteration 10 RMS(Cart)= 0.00000159 RMS(Int)= 0.00488431 Iteration 11 RMS(Cart)= 0.00000061 RMS(Int)= 0.00488450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.134311 -0.472934 -0.045587 2 6 0 -0.020476 -0.266975 1.128571 3 8 0 1.149099 -0.515593 1.820394 4 6 0 2.310038 0.060141 1.342188 5 6 0 3.433768 0.006988 2.037578 6 1 0 4.325320 0.471630 1.641841 7 1 0 3.488969 -0.493467 2.995396 8 1 0 2.212970 0.525998 0.369196 9 6 0 -1.130172 0.099993 2.068821 10 1 0 -2.079624 0.104114 1.539427 11 1 0 -1.158862 -0.607610 2.899310 12 1 0 -0.935177 1.087713 2.493841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197507 0.000000 3 O 2.265137 1.381425 0.000000 4 C 2.860931 2.363035 1.381278 0.000000 5 C 4.159458 3.582339 2.353715 1.322559 0.000000 6 H 4.860856 4.437897 3.330897 2.078576 1.080447 7 H 4.730344 3.981525 2.618418 2.104628 1.082090 8 H 2.584500 2.488722 2.079112 1.083124 2.131482 9 C 2.406389 1.500054 2.373971 3.516338 4.564995 10 H 2.574781 2.132276 3.299641 4.394311 5.536703 11 H 3.120938 2.132480 2.549355 3.860542 4.713021 12 H 3.086372 2.129746 2.714466 3.593553 4.523696 6 7 8 9 10 6 H 0.000000 7 H 1.860915 0.000000 8 H 2.466699 3.092637 0.000000 9 C 5.484781 4.748389 3.774494 0.000000 10 H 6.416297 5.786724 4.469205 1.087076 0.000000 11 H 5.729070 4.650225 4.365294 1.091438 1.789870 12 H 5.364541 4.724908 3.839332 1.092819 1.785533 11 12 11 H 0.000000 12 H 1.757429 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7930744 2.2189592 1.8611903 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5687200632 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.02D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.010918 -0.062090 -0.011034 Rot= 0.999979 0.006469 -0.000363 -0.000591 Ang= 0.75 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564513530 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004750339 0.010235719 -0.001334530 2 6 -0.007448025 -0.019958368 0.001124539 3 8 0.001239984 0.013901208 0.004268399 4 6 0.001121606 -0.006397200 -0.003547337 5 6 0.000284052 0.000294046 -0.000245457 6 1 0.000002622 -0.000088681 -0.000002607 7 1 -0.000074831 0.000072901 -0.000064993 8 1 0.000204166 0.000033619 -0.000148827 9 6 -0.000083518 0.001706448 -0.000201551 10 1 -0.000040073 0.000157665 0.000022025 11 1 0.000265312 -0.000049999 -0.000164638 12 1 -0.000221634 0.000092640 0.000294976 ------------------------------------------------------------------- Cartesian Forces: Max 0.019958368 RMS 0.004874832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011955934 RMS 0.002454838 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00107 0.00506 0.02782 0.03172 0.03958 Eigenvalues --- 0.04661 0.05992 0.06874 0.12398 0.14479 Eigenvalues --- 0.15202 0.15606 0.15981 0.16516 0.19107 Eigenvalues --- 0.21507 0.27372 0.28240 0.33142 0.34069 Eigenvalues --- 0.34997 0.35550 0.35691 0.35890 0.36170 Eigenvalues --- 0.44249 0.48022 0.62701 0.956481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.95041269D-04 EMin= 1.07336297D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02763289 RMS(Int)= 0.00041033 Iteration 2 RMS(Cart)= 0.00060820 RMS(Int)= 0.00006661 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006661 Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00001336 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00001447 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001497 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26296 -0.00090 0.00000 -0.00203 -0.00203 2.26093 R2 2.61052 0.00108 0.00000 0.00568 0.00568 2.61619 R3 2.83469 0.00049 0.00000 0.00041 0.00041 2.83510 R4 2.61024 0.00014 0.00000 -0.00093 -0.00093 2.60931 R5 2.49927 0.00000 0.00000 -0.00007 -0.00007 2.49921 R6 2.04681 0.00013 0.00000 0.00082 0.00082 2.04763 R7 2.04175 -0.00004 0.00000 -0.00021 -0.00021 2.04153 R8 2.04485 -0.00009 0.00000 -0.00005 -0.00005 2.04480 R9 2.05428 0.00002 0.00000 0.00009 0.00009 2.05436 R10 2.06252 -0.00010 0.00000 0.00011 0.00011 2.06263 R11 2.06513 0.00016 0.00000 -0.00023 -0.00023 2.06490 A1 2.14191 -0.00255 0.00000 -0.00642 -0.00664 2.13526 A2 2.19733 0.00193 0.00000 0.00750 0.00730 2.20463 A3 1.93525 0.00141 0.00000 0.00360 0.00338 1.93864 A4 2.05239 0.00041 0.00000 -0.00098 -0.00098 2.05141 A5 2.11220 0.00052 0.00000 0.00233 0.00233 2.11453 A6 1.99869 -0.00006 0.00000 -0.00016 -0.00016 1.99852 A7 2.17215 -0.00047 0.00000 -0.00223 -0.00223 2.16992 A8 2.08432 0.00007 0.00000 0.00078 0.00078 2.08510 A9 2.12626 -0.00010 0.00000 -0.00055 -0.00055 2.12571 A10 2.07260 0.00002 0.00000 -0.00024 -0.00024 2.07236 A11 1.91962 0.00013 0.00000 0.00161 0.00161 1.92123 A12 1.91536 -0.00056 0.00000 -0.00323 -0.00323 1.91214 A13 1.91016 0.00055 0.00000 -0.00039 -0.00040 1.90977 A14 1.92843 0.00017 0.00000 0.00004 0.00004 1.92846 A15 1.91965 -0.00022 0.00000 0.00168 0.00168 1.92133 A16 1.86997 -0.00007 0.00000 0.00023 0.00023 1.87020 D1 0.94248 -0.01196 0.00000 0.00000 0.00000 0.94248 D2 -2.33287 -0.00567 0.00000 0.03649 0.03629 -2.29658 D3 0.05136 0.00307 0.00000 0.00550 0.00557 0.05693 D4 2.17637 0.00301 0.00000 0.00449 0.00456 2.18093 D5 -2.05941 0.00292 0.00000 0.00266 0.00273 -2.05668 D6 -2.95129 -0.00303 0.00000 -0.03109 -0.03116 -2.98245 D7 -0.82628 -0.00310 0.00000 -0.03210 -0.03217 -0.85846 D8 1.22112 -0.00318 0.00000 -0.03393 -0.03400 1.18712 D9 2.99364 -0.00015 0.00000 -0.03651 -0.03651 2.95712 D10 -0.16527 -0.00021 0.00000 -0.04036 -0.04036 -0.20563 D11 -3.13476 -0.00010 0.00000 -0.00620 -0.00620 -3.14096 D12 0.01033 -0.00008 0.00000 -0.00396 -0.00396 0.00637 D13 0.02594 -0.00004 0.00000 -0.00199 -0.00199 0.02395 D14 -3.11216 -0.00001 0.00000 0.00025 0.00025 -3.11190 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.078178 0.001800 NO RMS Displacement 0.027689 0.001200 NO Predicted change in Energy=-1.004563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.135721 -0.465671 -0.052447 2 6 0 -0.025283 -0.285810 1.125223 3 8 0 1.151159 -0.546035 1.807068 4 6 0 2.305941 0.047612 1.337350 5 6 0 3.424630 0.020631 2.042246 6 1 0 4.312239 0.494429 1.648821 7 1 0 3.479902 -0.469396 3.005406 8 1 0 2.211302 0.502660 0.358537 9 6 0 -1.122950 0.101800 2.071640 10 1 0 -2.072483 0.145484 1.544086 11 1 0 -1.172686 -0.620086 2.888810 12 1 0 -0.894509 1.074381 2.514235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196434 0.000000 3 O 2.262811 1.384430 0.000000 4 C 2.855995 2.364482 1.380788 0.000000 5 C 4.159366 3.582839 2.354801 1.322524 0.000000 6 H 4.858030 4.438133 3.331672 2.078916 1.080333 7 H 4.735315 3.981848 2.620101 2.104256 1.082062 8 H 2.571982 2.492350 2.078920 1.083559 2.130585 9 C 2.410060 1.500273 2.379340 3.507052 4.548399 10 H 2.583307 2.133656 3.307450 4.384395 5.521050 11 H 3.122520 2.130378 2.564352 3.867001 4.718315 12 H 3.087940 2.129560 2.703811 3.561207 4.470808 6 7 8 9 10 6 H 0.000000 7 H 1.860663 0.000000 8 H 2.465529 3.091950 0.000000 9 C 5.465731 4.731219 3.769967 0.000000 10 H 6.395108 5.774297 4.459138 1.087121 0.000000 11 H 5.732723 4.656487 4.371981 1.091494 1.789976 12 H 5.309945 4.664759 3.823606 1.092698 1.786521 11 12 11 H 0.000000 12 H 1.757528 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7120032 2.2261491 1.8666712 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5802660264 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002335 -0.000893 -0.004721 Rot= 0.999998 -0.001924 -0.000011 -0.000389 Ang= -0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564612748 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002858223 0.008458162 -0.001688591 2 6 -0.003739760 -0.015088108 0.000611648 3 8 -0.000465763 0.012639080 0.005526187 4 6 0.000984817 -0.005971170 -0.004468257 5 6 0.000152362 -0.000043411 0.000151180 6 1 -0.000002185 0.000016402 -0.000072012 7 1 -0.000019940 0.000034437 -0.000024246 8 1 0.000072804 0.000009899 0.000062705 9 6 0.000224715 -0.000190818 -0.000288800 10 1 0.000013917 0.000032238 0.000008097 11 1 -0.000053911 0.000065706 0.000084562 12 1 -0.000025281 0.000037583 0.000097528 ------------------------------------------------------------------- Cartesian Forces: Max 0.015088108 RMS 0.003985832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010713840 RMS 0.002130598 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.92D-05 DEPred=-1.00D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 5.9970D-01 2.6383D-01 Trust test= 9.88D-01 RLast= 8.79D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00507 0.02783 0.03175 0.03943 Eigenvalues --- 0.04650 0.06013 0.06872 0.12391 0.14592 Eigenvalues --- 0.15278 0.15607 0.15980 0.16568 0.19132 Eigenvalues --- 0.21512 0.27340 0.28015 0.33309 0.34064 Eigenvalues --- 0.34992 0.35575 0.35693 0.35888 0.36164 Eigenvalues --- 0.44315 0.48123 0.62677 0.957221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00220041D-06 EMin= 1.06856540D-03 Quartic linear search produced a step of 0.00939. Iteration 1 RMS(Cart)= 0.00164450 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26093 0.00013 -0.00002 0.00022 0.00021 2.26114 R2 2.61619 -0.00006 0.00005 -0.00027 -0.00021 2.61598 R3 2.83510 -0.00019 0.00000 -0.00074 -0.00074 2.83437 R4 2.60931 -0.00009 -0.00001 -0.00026 -0.00027 2.60904 R5 2.49921 0.00014 -0.00000 0.00022 0.00022 2.49943 R6 2.04763 -0.00006 0.00001 -0.00018 -0.00017 2.04746 R7 2.04153 0.00003 -0.00000 0.00011 0.00011 2.04165 R8 2.04480 -0.00004 -0.00000 -0.00012 -0.00012 2.04468 R9 2.05436 -0.00001 0.00000 -0.00008 -0.00008 2.05428 R10 2.06263 0.00002 0.00000 0.00011 0.00011 2.06273 R11 2.06490 0.00007 -0.00000 0.00019 0.00019 2.06509 A1 2.13526 -0.00045 -0.00006 -0.00040 -0.00047 2.13480 A2 2.20463 0.00063 0.00007 0.00002 0.00008 2.20472 A3 1.93864 0.00021 0.00003 0.00038 0.00041 1.93905 A4 2.05141 0.00007 -0.00001 0.00032 0.00031 2.05172 A5 2.11453 0.00006 0.00002 0.00030 0.00032 2.11485 A6 1.99852 0.00005 -0.00000 0.00041 0.00041 1.99893 A7 2.16992 -0.00011 -0.00002 -0.00071 -0.00073 2.16919 A8 2.08510 -0.00008 0.00001 -0.00062 -0.00062 2.08448 A9 2.12571 0.00003 -0.00001 0.00028 0.00028 2.12599 A10 2.07236 0.00005 -0.00000 0.00034 0.00034 2.07270 A11 1.92123 -0.00002 0.00002 -0.00005 -0.00003 1.92120 A12 1.91214 0.00015 -0.00003 0.00078 0.00075 1.91288 A13 1.90977 0.00007 -0.00000 0.00043 0.00043 1.91020 A14 1.92846 -0.00004 0.00000 -0.00014 -0.00014 1.92832 A15 1.92133 -0.00004 0.00002 -0.00011 -0.00010 1.92123 A16 1.87020 -0.00012 0.00000 -0.00091 -0.00091 1.86929 D1 0.94248 -0.01071 0.00000 0.00000 -0.00000 0.94248 D2 -2.29658 -0.00661 0.00034 -0.00006 0.00028 -2.29629 D3 0.05693 0.00209 0.00005 -0.00313 -0.00307 0.05386 D4 2.18093 0.00212 0.00004 -0.00283 -0.00279 2.17814 D5 -2.05668 0.00211 0.00003 -0.00323 -0.00321 -2.05988 D6 -2.98245 -0.00214 -0.00029 -0.00304 -0.00333 -2.98578 D7 -0.85846 -0.00211 -0.00030 -0.00275 -0.00305 -0.86150 D8 1.18712 -0.00212 -0.00032 -0.00315 -0.00347 1.18366 D9 2.95712 -0.00000 -0.00034 0.00170 0.00136 2.95848 D10 -0.20563 -0.00001 -0.00038 0.00174 0.00136 -0.20427 D11 -3.14096 -0.00002 -0.00006 -0.00009 -0.00015 -3.14112 D12 0.00637 -0.00002 -0.00004 -0.00037 -0.00041 0.00596 D13 0.02395 -0.00001 -0.00002 -0.00015 -0.00017 0.02377 D14 -3.11190 -0.00002 0.00000 -0.00043 -0.00043 -3.11233 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005247 0.001800 NO RMS Displacement 0.001645 0.001200 NO Predicted change in Energy=-5.671046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.135279 -0.467548 -0.051825 2 6 0 -0.025348 -0.286495 1.125820 3 8 0 1.151170 -0.545619 1.807725 4 6 0 2.305753 0.047922 1.337799 5 6 0 3.425026 0.020669 2.041973 6 1 0 4.312135 0.494623 1.647442 7 1 0 3.481132 -0.469224 3.005081 8 1 0 2.211222 0.503452 0.359302 9 6 0 -1.123112 0.101723 2.071257 10 1 0 -2.071919 0.147741 1.542687 11 1 0 -1.175462 -0.620584 2.887966 12 1 0 -0.893777 1.073339 2.515748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196542 0.000000 3 O 2.262515 1.384318 0.000000 4 C 2.855766 2.364488 1.380646 0.000000 5 C 4.159100 3.583123 2.354990 1.322640 0.000000 6 H 4.857239 4.438017 3.331590 2.078698 1.080393 7 H 4.735304 3.982514 2.620729 2.104468 1.081999 8 H 2.572534 2.492752 2.078987 1.083467 2.130207 9 C 2.409846 1.499883 2.379256 3.506846 4.548955 10 H 2.582949 2.133258 3.307461 4.383600 5.521036 11 H 3.122142 2.130619 2.566273 3.868951 4.721378 12 H 3.089026 2.129604 2.702615 3.560342 4.470418 6 7 8 9 10 6 H 0.000000 7 H 1.860847 0.000000 8 H 2.464390 3.091750 0.000000 9 C 5.465885 4.732554 3.769609 0.000000 10 H 6.394328 5.775432 4.457827 1.087077 0.000000 11 H 5.735530 4.660525 4.373468 1.091551 1.789897 12 H 5.309461 4.664630 3.823093 1.092796 1.786504 11 12 11 H 0.000000 12 H 1.757063 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7148691 2.2259421 1.8666649 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5848535081 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.97D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000151 -0.002410 0.000210 Rot= 1.000000 0.000322 0.000010 -0.000050 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564613429 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002788494 0.008482264 -0.001569509 2 6 -0.003550631 -0.015127360 0.000319621 3 8 -0.000475161 0.012603520 0.005648205 4 6 0.001159693 -0.005969814 -0.004384430 5 6 0.000053480 0.000009565 0.000035675 6 1 -0.000015241 -0.000005010 -0.000018540 7 1 -0.000007949 0.000005425 0.000000012 8 1 0.000013046 0.000010996 -0.000003232 9 6 0.000084328 -0.000047503 -0.000073132 10 1 -0.000015999 0.000013379 0.000000443 11 1 -0.000020591 0.000017622 0.000019745 12 1 -0.000013470 0.000006916 0.000025142 ------------------------------------------------------------------- Cartesian Forces: Max 0.015127360 RMS 0.003982391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010696075 RMS 0.002126074 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.81D-07 DEPred=-5.67D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.27D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00110 0.00510 0.02758 0.03167 0.03990 Eigenvalues --- 0.04656 0.05991 0.06869 0.11784 0.12944 Eigenvalues --- 0.14657 0.15601 0.16026 0.16535 0.18991 Eigenvalues --- 0.21342 0.26131 0.27436 0.33365 0.34074 Eigenvalues --- 0.34906 0.35624 0.35754 0.35923 0.36322 Eigenvalues --- 0.44436 0.48270 0.62335 0.958631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.16528580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80651 -0.80651 Iteration 1 RMS(Cart)= 0.00225934 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26114 0.00001 0.00017 -0.00016 0.00001 2.26115 R2 2.61598 0.00000 -0.00017 0.00019 0.00002 2.61600 R3 2.83437 -0.00005 -0.00059 0.00033 -0.00026 2.83410 R4 2.60904 -0.00006 -0.00022 -0.00000 -0.00022 2.60883 R5 2.49943 0.00003 0.00018 -0.00010 0.00008 2.49950 R6 2.04746 0.00001 -0.00014 0.00016 0.00002 2.04748 R7 2.04165 -0.00001 0.00009 -0.00011 -0.00002 2.04163 R8 2.04468 -0.00000 -0.00010 0.00009 -0.00001 2.04467 R9 2.05428 0.00001 -0.00007 0.00011 0.00004 2.05432 R10 2.06273 0.00000 0.00009 -0.00002 0.00006 2.06279 R11 2.06509 0.00001 0.00015 -0.00013 0.00002 2.06511 A1 2.13480 -0.00033 -0.00038 0.00025 -0.00013 2.13467 A2 2.20472 0.00058 0.00007 -0.00007 0.00000 2.20472 A3 1.93905 0.00014 0.00033 -0.00020 0.00014 1.93918 A4 2.05172 0.00002 0.00025 -0.00015 0.00010 2.05182 A5 2.11485 0.00002 0.00026 -0.00014 0.00012 2.11497 A6 1.99893 0.00001 0.00033 -0.00023 0.00010 1.99903 A7 2.16919 -0.00003 -0.00059 0.00036 -0.00022 2.16897 A8 2.08448 -0.00002 -0.00050 0.00025 -0.00025 2.08423 A9 2.12599 0.00001 0.00023 -0.00014 0.00008 2.12608 A10 2.07270 0.00002 0.00027 -0.00011 0.00017 2.07286 A11 1.92120 0.00000 -0.00002 0.00008 0.00006 1.92125 A12 1.91288 0.00004 0.00060 -0.00041 0.00019 1.91307 A13 1.91020 0.00002 0.00035 -0.00002 0.00033 1.91053 A14 1.92832 -0.00002 -0.00012 -0.00014 -0.00026 1.92806 A15 1.92123 -0.00002 -0.00008 0.00010 0.00002 1.92124 A16 1.86929 -0.00003 -0.00073 0.00040 -0.00033 1.86896 D1 0.94248 -0.01070 -0.00000 0.00000 -0.00000 0.94248 D2 -2.29629 -0.00662 0.00023 -0.00014 0.00010 -2.29619 D3 0.05386 0.00210 -0.00248 -0.00047 -0.00295 0.05091 D4 2.17814 0.00211 -0.00225 -0.00086 -0.00311 2.17503 D5 -2.05988 0.00210 -0.00259 -0.00063 -0.00321 -2.06310 D6 -2.98578 -0.00212 -0.00269 -0.00036 -0.00304 -2.98883 D7 -0.86150 -0.00211 -0.00246 -0.00075 -0.00321 -0.86471 D8 1.18366 -0.00211 -0.00280 -0.00052 -0.00331 1.18035 D9 2.95848 -0.00001 0.00110 -0.00335 -0.00226 2.95623 D10 -0.20427 -0.00001 0.00110 -0.00337 -0.00227 -0.20654 D11 -3.14112 -0.00001 -0.00012 -0.00033 -0.00046 -3.14157 D12 0.00596 -0.00000 -0.00033 0.00002 -0.00031 0.00566 D13 0.02377 -0.00001 -0.00014 -0.00030 -0.00044 0.02333 D14 -3.11233 -0.00001 -0.00034 0.00005 -0.00029 -3.11262 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006213 0.001800 NO RMS Displacement 0.002259 0.001200 NO Predicted change in Energy=-1.525536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.135620 -0.467395 -0.051882 2 6 0 -0.025422 -0.286641 1.125789 3 8 0 1.151265 -0.546210 1.807256 4 6 0 2.305805 0.047099 1.337268 5 6 0 3.424683 0.021602 2.042211 6 1 0 4.311747 0.495099 1.647058 7 1 0 3.480462 -0.466424 3.006278 8 1 0 2.211877 0.501041 0.357964 9 6 0 -1.122791 0.101673 2.071423 10 1 0 -2.071233 0.151029 1.542456 11 1 0 -1.177453 -0.622471 2.886396 12 1 0 -0.891779 1.071596 2.518759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196547 0.000000 3 O 2.262450 1.384328 0.000000 4 C 2.855695 2.364471 1.380531 0.000000 5 C 4.159338 3.583024 2.355004 1.322680 0.000000 6 H 4.857145 4.437778 3.331461 2.078576 1.080383 7 H 4.735863 3.982434 2.620912 2.104548 1.081993 8 H 2.572271 2.493091 2.078961 1.083477 2.130129 9 C 2.409724 1.499743 2.379258 3.506741 4.548273 10 H 2.582820 2.133192 3.307681 4.383077 5.520108 11 H 3.121369 2.130656 2.567740 3.870557 4.723044 12 H 3.090059 2.129730 2.701400 3.559503 4.467822 6 7 8 9 10 6 H 0.000000 7 H 1.860925 0.000000 8 H 2.463992 3.091742 0.000000 9 C 5.465261 4.731451 3.770338 0.000000 10 H 6.393102 5.774543 4.457640 1.087099 0.000000 11 H 5.737268 4.662071 4.375250 1.091583 1.789782 12 H 5.307438 4.660437 3.824559 1.092807 1.786540 11 12 11 H 0.000000 12 H 1.756881 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7133564 2.2262199 1.8667562 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5884353817 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000210 -0.000076 -0.000093 Rot= 1.000000 -0.000025 -0.000022 -0.000020 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564613583 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002770251 0.008472782 -0.001566244 2 6 -0.003482163 -0.015116588 0.000247405 3 8 -0.000527083 0.012564689 0.005713960 4 6 0.001235012 -0.005926794 -0.004395226 5 6 0.000007689 0.000002675 0.000003082 6 1 -0.000000929 -0.000000453 -0.000001664 7 1 -0.000002036 -0.000000185 -0.000001364 8 1 -0.000000728 0.000002441 -0.000003615 9 6 0.000003199 -0.000001712 0.000004242 10 1 -0.000000455 0.000000944 -0.000000492 11 1 -0.000000612 0.000000596 -0.000000036 12 1 -0.000002146 0.000001603 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.015116588 RMS 0.003976955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010678664 RMS 0.002122544 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-07 DEPred=-1.53D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.41D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00114 0.00509 0.02745 0.03169 0.03964 Eigenvalues --- 0.04656 0.06013 0.06860 0.11511 0.12790 Eigenvalues --- 0.14666 0.15605 0.16024 0.16546 0.18930 Eigenvalues --- 0.21255 0.26215 0.27417 0.33434 0.34067 Eigenvalues --- 0.34908 0.35602 0.35744 0.35940 0.36333 Eigenvalues --- 0.44036 0.48533 0.62239 0.958491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.85624247D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98404 -0.01584 0.03180 Iteration 1 RMS(Cart)= 0.00007431 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26115 0.00001 -0.00001 0.00001 0.00000 2.26115 R2 2.61600 0.00001 0.00001 0.00001 0.00002 2.61602 R3 2.83410 0.00000 0.00003 -0.00003 -0.00000 2.83410 R4 2.60883 -0.00001 0.00001 -0.00005 -0.00003 2.60879 R5 2.49950 0.00000 -0.00001 0.00002 0.00001 2.49951 R6 2.04748 0.00000 0.00001 0.00001 0.00001 2.04749 R7 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R8 2.04467 -0.00000 0.00000 -0.00001 -0.00000 2.04467 R9 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R10 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 R11 2.06511 0.00000 -0.00001 0.00001 0.00000 2.06511 A1 2.13467 -0.00030 0.00002 -0.00001 0.00000 2.13467 A2 2.20472 0.00058 -0.00000 0.00001 0.00000 2.20472 A3 1.93918 0.00010 -0.00002 0.00001 -0.00001 1.93917 A4 2.05182 0.00001 -0.00001 0.00002 0.00001 2.05183 A5 2.11497 0.00000 -0.00001 0.00004 0.00002 2.11500 A6 1.99903 -0.00000 -0.00001 0.00001 -0.00000 1.99903 A7 2.16897 -0.00000 0.00003 -0.00004 -0.00002 2.16895 A8 2.08423 -0.00000 0.00002 -0.00003 -0.00001 2.08422 A9 2.12608 -0.00000 -0.00001 0.00000 -0.00001 2.12607 A10 2.07286 0.00000 -0.00001 0.00003 0.00002 2.07289 A11 1.92125 -0.00000 0.00000 -0.00001 -0.00001 1.92124 A12 1.91307 0.00000 -0.00003 0.00005 0.00003 1.91309 A13 1.91053 0.00000 -0.00002 0.00003 0.00001 1.91054 A14 1.92806 -0.00000 0.00001 -0.00001 -0.00000 1.92806 A15 1.92124 -0.00000 0.00000 -0.00003 -0.00003 1.92121 A16 1.86896 -0.00000 0.00003 -0.00003 0.00001 1.86896 D1 0.94248 -0.01068 0.00000 0.00000 0.00000 0.94248 D2 -2.29619 -0.00662 -0.00001 0.00000 -0.00000 -2.29620 D3 0.05091 0.00210 0.00014 0.00000 0.00015 0.05106 D4 2.17503 0.00210 0.00014 0.00002 0.00015 2.17519 D5 -2.06310 0.00210 0.00015 0.00003 0.00018 -2.06291 D6 -2.98883 -0.00210 0.00015 -0.00001 0.00015 -2.98868 D7 -0.86471 -0.00210 0.00015 0.00001 0.00016 -0.86455 D8 1.18035 -0.00210 0.00016 0.00002 0.00018 1.18053 D9 2.95623 -0.00000 -0.00001 -0.00004 -0.00004 2.95619 D10 -0.20654 0.00000 -0.00001 -0.00001 -0.00002 -0.20656 D11 -3.14157 0.00000 0.00001 -0.00002 -0.00001 -3.14158 D12 0.00566 0.00000 0.00002 -0.00000 0.00001 0.00567 D13 0.02333 -0.00000 0.00001 -0.00005 -0.00004 0.02329 D14 -3.11262 -0.00000 0.00002 -0.00003 -0.00001 -3.11264 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-7.793668D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3843 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4997 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3805 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3227 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0835 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.3076 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.321 -DE/DX = 0.0006 ! ! A3 A(3,2,9) 111.1069 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.5607 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.1791 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5361 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.2727 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4176 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8152 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7664 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.0796 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.6108 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4651 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4698 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.0791 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.0833 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 53.9999 -DE/DX = -0.0107 ! ! D2 D(9,2,3,4) -131.5623 -DE/DX = -0.0066 ! ! D3 D(1,2,9,10) 2.9171 -DE/DX = 0.0021 ! ! D4 D(1,2,9,11) 124.6201 -DE/DX = 0.0021 ! ! D5 D(1,2,9,12) -118.2067 -DE/DX = 0.0021 ! ! D6 D(3,2,9,10) -171.2472 -DE/DX = -0.0021 ! ! D7 D(3,2,9,11) -49.5442 -DE/DX = -0.0021 ! ! D8 D(3,2,9,12) 67.6289 -DE/DX = -0.0021 ! ! D9 D(2,3,4,5) 169.3794 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -11.834 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.9988 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.3241 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.3368 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.3402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02553259 RMS(Int)= 0.01011424 Iteration 2 RMS(Cart)= 0.00049494 RMS(Int)= 0.01010755 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.01010755 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01010755 Iteration 1 RMS(Cart)= 0.00977589 RMS(Int)= 0.00385161 Iteration 2 RMS(Cart)= 0.00373042 RMS(Int)= 0.00428092 Iteration 3 RMS(Cart)= 0.00142024 RMS(Int)= 0.00463625 Iteration 4 RMS(Cart)= 0.00054026 RMS(Int)= 0.00479232 Iteration 5 RMS(Cart)= 0.00020545 RMS(Int)= 0.00485431 Iteration 6 RMS(Cart)= 0.00007812 RMS(Int)= 0.00487825 Iteration 7 RMS(Cart)= 0.00002970 RMS(Int)= 0.00488740 Iteration 8 RMS(Cart)= 0.00001129 RMS(Int)= 0.00489089 Iteration 9 RMS(Cart)= 0.00000429 RMS(Int)= 0.00489222 Iteration 10 RMS(Cart)= 0.00000163 RMS(Int)= 0.00489272 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00489292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169837 -0.526048 -0.055209 2 6 0 -0.026715 -0.301715 1.111464 3 8 0 1.153046 -0.574183 1.782531 4 6 0 2.298594 0.058860 1.343255 5 6 0 3.416764 0.018223 2.048630 6 1 0 4.296680 0.523832 1.677896 7 1 0 3.479004 -0.513522 2.988970 8 1 0 2.198782 0.556683 0.386015 9 6 0 -1.106553 0.110998 2.066927 10 1 0 -2.063936 0.150938 1.553471 11 1 0 -1.148776 -0.594292 2.899025 12 1 0 -0.865511 1.090225 2.488002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196635 0.000000 3 O 2.264868 1.384343 0.000000 4 C 2.896717 2.364488 1.380575 0.000000 5 C 4.193575 3.583042 2.355031 1.322690 0.000000 6 H 4.904658 4.437805 3.331519 2.078588 1.080433 7 H 4.751971 3.982456 2.620926 2.104606 1.082066 8 H 2.641465 2.493183 2.079104 1.083557 2.130189 9 C 2.405561 1.499764 2.378265 3.481587 4.524306 10 H 2.575611 2.133199 3.305639 4.368563 5.504623 11 H 3.112953 2.130727 2.558388 3.838149 4.684282 12 H 3.092607 2.129773 2.709707 3.519335 4.436227 6 7 8 9 10 6 H 0.000000 7 H 1.861079 0.000000 8 H 2.463983 3.091873 0.000000 9 C 5.432928 4.718848 3.734881 0.000000 10 H 6.372752 5.764230 4.438282 1.087113 0.000000 11 H 5.691603 4.629358 4.341210 1.091606 1.789805 12 H 5.255976 4.658087 3.754051 1.092836 1.786570 11 12 11 H 0.000000 12 H 1.756922 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6628813 2.2199146 1.8692915 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4833858997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.08D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.011908 -0.059794 -0.011692 Rot= 0.999980 0.006226 -0.000410 -0.000563 Ang= 0.72 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562723683 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004950098 0.009862803 -0.001539088 2 6 -0.007831957 -0.019284364 0.001394116 3 8 0.001315438 0.012930403 0.004455094 4 6 0.001136230 -0.005887189 -0.003837522 5 6 0.000293709 0.000306680 -0.000211509 6 1 0.000013275 -0.000112038 -0.000018886 7 1 -0.000078187 0.000083441 -0.000051063 8 1 0.000228678 0.000065394 -0.000113827 9 6 -0.000030936 0.001807330 -0.000222635 10 1 -0.000031077 0.000180918 0.000022588 11 1 0.000268851 -0.000063958 -0.000187965 12 1 -0.000234122 0.000110580 0.000310696 ------------------------------------------------------------------- Cartesian Forces: Max 0.019284364 RMS 0.004722043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011614669 RMS 0.002397510 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00114 0.00509 0.02745 0.03169 0.03968 Eigenvalues --- 0.04658 0.06013 0.06860 0.11511 0.12789 Eigenvalues --- 0.14661 0.15605 0.16024 0.16544 0.18909 Eigenvalues --- 0.21252 0.26190 0.27408 0.33410 0.34064 Eigenvalues --- 0.34904 0.35593 0.35743 0.35939 0.36332 Eigenvalues --- 0.44018 0.48514 0.62239 0.958491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.13338813D-04 EMin= 1.14136165D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02765665 RMS(Int)= 0.00043104 Iteration 2 RMS(Cart)= 0.00059295 RMS(Int)= 0.00007178 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007178 Iteration 1 RMS(Cart)= 0.00003090 RMS(Int)= 0.00001207 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00001342 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00001455 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001504 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26131 -0.00094 0.00000 -0.00181 -0.00181 2.25950 R2 2.61603 0.00113 0.00000 0.00552 0.00552 2.62155 R3 2.83414 0.00053 0.00000 -0.00041 -0.00041 2.83374 R4 2.60891 0.00013 0.00000 -0.00188 -0.00188 2.60703 R5 2.49952 0.00003 0.00000 0.00036 0.00036 2.49988 R6 2.04763 0.00011 0.00000 0.00080 0.00080 2.04843 R7 2.04172 -0.00004 0.00000 -0.00015 -0.00015 2.04158 R8 2.04481 -0.00009 0.00000 -0.00020 -0.00020 2.04460 R9 2.05435 0.00002 0.00000 0.00009 0.00009 2.05444 R10 2.06284 -0.00011 0.00000 0.00024 0.00024 2.06308 R11 2.06516 0.00017 0.00000 0.00003 0.00003 2.06519 A1 2.13844 -0.00257 0.00000 -0.00646 -0.00671 2.13174 A2 2.19765 0.00194 0.00000 0.00701 0.00679 2.20444 A3 1.93793 0.00145 0.00000 0.00449 0.00425 1.94218 A4 2.05177 0.00056 0.00000 0.00003 0.00003 2.05180 A5 2.11494 0.00049 0.00000 0.00293 0.00293 2.11787 A6 1.99909 -0.00001 0.00000 0.00053 0.00053 1.99962 A7 2.16894 -0.00048 0.00000 -0.00352 -0.00353 2.16541 A8 2.08417 0.00007 0.00000 -0.00024 -0.00024 2.08393 A9 2.12606 -0.00009 0.00000 -0.00031 -0.00031 2.12575 A10 2.07295 0.00002 0.00000 0.00053 0.00053 2.07348 A11 1.92122 0.00014 0.00000 0.00142 0.00142 1.92264 A12 1.91312 -0.00058 0.00000 -0.00199 -0.00199 1.91113 A13 1.91053 0.00059 0.00000 0.00076 0.00076 1.91129 A14 1.92805 0.00018 0.00000 -0.00041 -0.00041 1.92764 A15 1.92123 -0.00025 0.00000 0.00107 0.00107 1.92230 A16 1.86895 -0.00007 0.00000 -0.00092 -0.00092 1.86804 D1 1.04720 -0.01161 0.00000 0.00000 0.00000 1.04720 D2 -2.23166 -0.00537 0.00000 0.03816 0.03796 -2.19370 D3 0.03052 0.00305 0.00000 0.00178 0.00185 0.03237 D4 2.15463 0.00298 0.00000 0.00090 0.00097 2.15560 D5 -2.08346 0.00289 0.00000 -0.00092 -0.00085 -2.08432 D6 -2.96813 -0.00302 0.00000 -0.03666 -0.03673 -3.00486 D7 -0.84402 -0.00309 0.00000 -0.03754 -0.03761 -0.88163 D8 1.20107 -0.00317 0.00000 -0.03936 -0.03944 1.16164 D9 2.95618 -0.00012 0.00000 -0.03331 -0.03331 2.92287 D10 -0.20657 -0.00019 0.00000 -0.03663 -0.03663 -0.24320 D11 -3.14158 -0.00013 0.00000 -0.00704 -0.00704 3.13456 D12 0.00567 -0.00009 0.00000 -0.00446 -0.00446 0.00121 D13 0.02329 -0.00006 0.00000 -0.00346 -0.00346 0.01984 D14 -3.11264 -0.00002 0.00000 -0.00088 -0.00088 -3.11352 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.081550 0.001800 NO RMS Displacement 0.027685 0.001200 NO Predicted change in Energy=-1.096743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.172037 -0.522617 -0.061314 2 6 0 -0.031811 -0.321940 1.109031 3 8 0 1.155800 -0.602572 1.768829 4 6 0 2.293962 0.047768 1.338843 5 6 0 3.407268 0.031460 2.053189 6 1 0 4.282282 0.546009 1.683379 7 1 0 3.470430 -0.490968 2.998554 8 1 0 2.196980 0.537447 0.376644 9 6 0 -1.098390 0.112490 2.069409 10 1 0 -2.053577 0.194093 1.556690 11 1 0 -1.165522 -0.605830 2.888795 12 1 0 -0.823844 1.074660 2.508927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195677 0.000000 3 O 2.262514 1.387266 0.000000 4 C 2.892564 2.366161 1.379580 0.000000 5 C 4.193990 3.583796 2.356261 1.322879 0.000000 6 H 4.901721 4.437861 3.331881 2.078549 1.080356 7 H 4.757243 3.983034 2.623393 2.104508 1.081958 8 H 2.632069 2.498489 2.078912 1.083982 2.128761 9 C 2.408625 1.499549 2.383912 3.470730 4.506416 10 H 2.582983 2.134063 3.313575 4.355452 5.485781 11 H 3.114014 2.129191 2.577377 3.846761 4.691992 12 H 3.095527 2.130145 2.698118 3.484870 4.381584 6 7 8 9 10 6 H 0.000000 7 H 1.861212 0.000000 8 H 2.460917 3.090909 0.000000 9 C 5.411894 4.701233 3.729009 0.000000 10 H 6.346889 5.750037 4.424662 1.087162 0.000000 11 H 5.697222 4.638674 4.350219 1.091734 1.789698 12 H 5.199377 4.596924 3.736389 1.092851 1.787287 11 12 11 H 0.000000 12 H 1.756443 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5849761 2.2270992 1.8750758 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5001842476 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.05D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002776 -0.005285 -0.004559 Rot= 0.999999 -0.001307 -0.000060 -0.000503 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562835230 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003030136 0.008027493 -0.001675068 2 6 -0.003782301 -0.014222261 0.000422820 3 8 -0.000623668 0.011389279 0.005884580 4 6 0.001338388 -0.005209209 -0.004678615 5 6 -0.000051315 -0.000010993 -0.000030867 6 1 0.000019974 -0.000013935 0.000006826 7 1 0.000012082 0.000010246 0.000015877 8 1 0.000016902 -0.000025186 0.000031688 9 6 -0.000008554 0.000064936 0.000032390 10 1 0.000016343 0.000000770 -0.000001619 11 1 0.000007737 -0.000000040 -0.000006876 12 1 0.000024276 -0.000011100 -0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.014222261 RMS 0.003759241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010266617 RMS 0.002041723 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-04 DEPred=-1.10D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 5.9970D-01 2.7620D-01 Trust test= 1.02D+00 RLast= 9.21D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00507 0.02745 0.03170 0.03904 Eigenvalues --- 0.04636 0.06020 0.06850 0.11522 0.12780 Eigenvalues --- 0.14678 0.15602 0.16021 0.16571 0.18955 Eigenvalues --- 0.21261 0.26219 0.27419 0.33421 0.34062 Eigenvalues --- 0.34915 0.35603 0.35738 0.35937 0.36329 Eigenvalues --- 0.43968 0.48600 0.62245 0.958031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.51488694D-07 EMin= 1.14034361D-03 Quartic linear search produced a step of 0.04064. Iteration 1 RMS(Cart)= 0.00100525 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25950 -0.00006 -0.00007 -0.00002 -0.00010 2.25940 R2 2.62155 -0.00005 0.00022 -0.00003 0.00019 2.62174 R3 2.83374 0.00000 -0.00002 0.00000 -0.00002 2.83372 R4 2.60703 0.00008 -0.00008 0.00020 0.00012 2.60715 R5 2.49988 -0.00002 0.00001 -0.00004 -0.00003 2.49985 R6 2.04843 -0.00004 0.00003 -0.00013 -0.00010 2.04833 R7 2.04158 0.00001 -0.00001 0.00002 0.00001 2.04159 R8 2.04460 0.00001 -0.00001 0.00004 0.00003 2.04464 R9 2.05444 -0.00001 0.00000 -0.00004 -0.00003 2.05441 R10 2.06308 -0.00001 0.00001 -0.00005 -0.00004 2.06304 R11 2.06519 -0.00000 0.00000 -0.00002 -0.00002 2.06517 A1 2.13174 -0.00050 -0.00027 -0.00038 -0.00067 2.13107 A2 2.20444 0.00074 0.00028 0.00051 0.00078 2.20522 A3 1.94218 0.00014 0.00017 -0.00014 0.00003 1.94221 A4 2.05180 -0.00006 0.00000 -0.00023 -0.00023 2.05157 A5 2.11787 -0.00003 0.00012 -0.00025 -0.00013 2.11774 A6 1.99962 0.00003 0.00002 0.00009 0.00011 1.99974 A7 2.16541 0.00000 -0.00014 0.00015 0.00001 2.16542 A8 2.08393 0.00002 -0.00001 0.00015 0.00014 2.08407 A9 2.12575 0.00001 -0.00001 0.00007 0.00006 2.12581 A10 2.07348 -0.00002 0.00002 -0.00022 -0.00020 2.07328 A11 1.92264 -0.00000 0.00006 0.00003 0.00009 1.92272 A12 1.91113 -0.00001 -0.00008 0.00004 -0.00004 1.91108 A13 1.91129 -0.00003 0.00003 -0.00050 -0.00047 1.91082 A14 1.92764 0.00001 -0.00002 0.00022 0.00020 1.92785 A15 1.92230 0.00002 0.00004 0.00012 0.00016 1.92246 A16 1.86804 0.00001 -0.00004 0.00009 0.00006 1.86810 D1 1.04720 -0.01027 0.00000 0.00000 -0.00000 1.04720 D2 -2.19370 -0.00629 0.00154 -0.00002 0.00151 -2.19219 D3 0.03237 0.00204 0.00008 0.00076 0.00084 0.03322 D4 2.15560 0.00205 0.00004 0.00108 0.00112 2.15672 D5 -2.08432 0.00203 -0.00003 0.00092 0.00089 -2.08343 D6 -3.00486 -0.00205 -0.00149 0.00085 -0.00064 -3.00550 D7 -0.88163 -0.00204 -0.00153 0.00117 -0.00036 -0.88199 D8 1.16164 -0.00206 -0.00160 0.00101 -0.00059 1.16104 D9 2.92287 -0.00000 -0.00135 0.00006 -0.00129 2.92158 D10 -0.24320 -0.00002 -0.00149 -0.00026 -0.00175 -0.24495 D11 3.13456 -0.00002 -0.00029 -0.00036 -0.00065 3.13391 D12 0.00121 -0.00002 -0.00018 -0.00047 -0.00065 0.00056 D13 0.01984 -0.00000 -0.00014 -0.00001 -0.00015 0.01969 D14 -3.11352 0.00000 -0.00004 -0.00011 -0.00015 -3.11366 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003277 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.644756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.171668 -0.522126 -0.061744 2 6 0 -0.032080 -0.322583 1.108818 3 8 0 1.155768 -0.603781 1.768159 4 6 0 2.293610 0.047513 1.338569 5 6 0 3.406622 0.031879 2.053363 6 1 0 4.281685 0.546554 1.683824 7 1 0 3.469650 -0.490149 2.998976 8 1 0 2.196800 0.536868 0.376247 9 6 0 -1.098038 0.112449 2.069601 10 1 0 -2.053294 0.195137 1.557220 11 1 0 -1.165404 -0.605981 2.888844 12 1 0 -0.822110 1.074220 2.509100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195625 0.000000 3 O 2.262145 1.387367 0.000000 4 C 2.891879 2.366135 1.379643 0.000000 5 C 4.193419 3.583641 2.356215 1.322864 0.000000 6 H 4.901167 4.437860 3.331927 2.078625 1.080363 7 H 4.756914 3.982825 2.623332 2.104543 1.081975 8 H 2.631149 2.498645 2.079001 1.083930 2.128709 9 C 2.409040 1.499540 2.384009 3.470145 4.505410 10 H 2.583801 2.134105 3.313736 4.354903 5.484842 11 H 3.114564 2.129137 2.577553 3.846451 4.691302 12 H 3.095260 2.129787 2.697533 3.483099 4.379080 6 7 8 9 10 6 H 0.000000 7 H 1.861123 0.000000 8 H 2.461015 3.090893 0.000000 9 C 5.410979 4.700068 3.728745 0.000000 10 H 6.345981 5.749017 4.424339 1.087145 0.000000 11 H 5.696594 4.637809 4.350133 1.091713 1.789793 12 H 5.196944 4.594174 3.735187 1.092840 1.787366 11 12 11 H 0.000000 12 H 1.756454 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5803590 2.2278378 1.8755712 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5069968118 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.05D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000034 0.000291 -0.000298 Rot= 1.000000 -0.000127 0.000014 -0.000022 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562835613 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002853502 0.007988635 -0.001705289 2 6 -0.003547223 -0.014096101 0.000394474 3 8 -0.000638224 0.011393397 0.005950239 4 6 0.001319166 -0.005275437 -0.004633816 5 6 -0.000014275 -0.000003560 0.000001069 6 1 0.000006868 0.000000613 0.000000882 7 1 0.000003185 0.000000925 -0.000000216 8 1 -0.000000732 -0.000011380 0.000002223 9 6 0.000019028 0.000005635 -0.000020992 10 1 0.000001647 0.000000946 0.000003185 11 1 -0.000009090 -0.000001476 0.000002396 12 1 0.000006149 -0.000002198 0.000005844 ------------------------------------------------------------------- Cartesian Forces: Max 0.014096101 RMS 0.003737845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010212829 RMS 0.002030743 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-07 DEPred=-3.64D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.62D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00114 0.00505 0.02748 0.03172 0.03858 Eigenvalues --- 0.04617 0.06018 0.06849 0.11460 0.12905 Eigenvalues --- 0.14674 0.15611 0.16074 0.16587 0.18960 Eigenvalues --- 0.21097 0.26088 0.27729 0.33608 0.34015 Eigenvalues --- 0.34935 0.35587 0.35709 0.35916 0.36298 Eigenvalues --- 0.42645 0.47660 0.62201 0.956021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.34259632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15863 -0.15863 Iteration 1 RMS(Cart)= 0.00244335 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25940 0.00000 -0.00002 0.00002 0.00001 2.25941 R2 2.62174 -0.00003 0.00003 -0.00003 -0.00000 2.62174 R3 2.83372 -0.00002 -0.00000 -0.00004 -0.00004 2.83368 R4 2.60715 0.00003 0.00002 0.00007 0.00009 2.60724 R5 2.49985 -0.00000 -0.00000 0.00000 -0.00000 2.49985 R6 2.04833 -0.00001 -0.00002 -0.00000 -0.00002 2.04831 R7 2.04159 0.00001 0.00000 0.00001 0.00001 2.04160 R8 2.04464 -0.00000 0.00000 -0.00000 0.00000 2.04464 R9 2.05441 -0.00000 -0.00000 -0.00001 -0.00001 2.05439 R10 2.06304 0.00000 -0.00001 0.00006 0.00006 2.06309 R11 2.06517 0.00000 -0.00000 -0.00004 -0.00004 2.06513 A1 2.13107 -0.00031 -0.00011 0.00004 -0.00006 2.13101 A2 2.20522 0.00058 0.00012 -0.00003 0.00009 2.20531 A3 1.94221 0.00011 0.00000 -0.00002 -0.00001 1.94219 A4 2.05157 -0.00004 -0.00004 -0.00013 -0.00017 2.05141 A5 2.11774 -0.00000 -0.00002 -0.00003 -0.00005 2.11768 A6 1.99974 -0.00000 0.00002 -0.00007 -0.00005 1.99969 A7 2.16542 0.00001 0.00000 0.00009 0.00010 2.16552 A8 2.08407 0.00000 0.00002 0.00003 0.00005 2.08412 A9 2.12581 0.00000 0.00001 -0.00002 -0.00001 2.12580 A10 2.07328 -0.00001 -0.00003 -0.00002 -0.00005 2.07323 A11 1.92272 0.00000 0.00001 0.00000 0.00002 1.92274 A12 1.91108 0.00001 -0.00001 -0.00018 -0.00018 1.91090 A13 1.91082 -0.00000 -0.00007 0.00023 0.00016 1.91097 A14 1.92785 -0.00001 0.00003 -0.00026 -0.00022 1.92762 A15 1.92246 0.00000 0.00003 0.00026 0.00028 1.92274 A16 1.86810 -0.00000 0.00001 -0.00006 -0.00005 1.86805 D1 1.04720 -0.01021 -0.00000 0.00000 -0.00000 1.04720 D2 -2.19219 -0.00633 0.00024 -0.00007 0.00018 -2.19201 D3 0.03322 0.00201 0.00013 -0.00359 -0.00346 0.02976 D4 2.15672 0.00201 0.00018 -0.00402 -0.00384 2.15288 D5 -2.08343 0.00201 0.00014 -0.00405 -0.00391 -2.08734 D6 -3.00550 -0.00202 -0.00010 -0.00353 -0.00363 -3.00913 D7 -0.88199 -0.00202 -0.00006 -0.00396 -0.00402 -0.88601 D8 1.16104 -0.00202 -0.00009 -0.00400 -0.00409 1.15695 D9 2.92158 -0.00001 -0.00020 -0.00161 -0.00182 2.91976 D10 -0.24495 -0.00001 -0.00028 -0.00176 -0.00204 -0.24698 D11 3.13391 -0.00000 -0.00010 -0.00017 -0.00027 3.13364 D12 0.00056 -0.00000 -0.00010 -0.00009 -0.00019 0.00037 D13 0.01969 0.00000 -0.00002 -0.00001 -0.00003 0.01966 D14 -3.11366 0.00000 -0.00002 0.00008 0.00005 -3.11361 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007135 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-1.170632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.171881 -0.522456 -0.061683 2 6 0 -0.032108 -0.322918 1.108860 3 8 0 1.155816 -0.604315 1.767974 4 6 0 2.293601 0.046925 1.337997 5 6 0 3.406198 0.032908 2.053468 6 1 0 4.281341 0.547220 1.683592 7 1 0 3.468863 -0.487518 2.999988 8 1 0 2.197085 0.534562 0.374783 9 6 0 -1.097714 0.112509 2.069817 10 1 0 -2.052334 0.198913 1.556879 11 1 0 -1.167729 -0.608074 2.886983 12 1 0 -0.819596 1.072245 2.512319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195627 0.000000 3 O 2.262107 1.387365 0.000000 4 C 2.891696 2.366054 1.379691 0.000000 5 C 4.193441 3.583413 2.356221 1.322863 0.000000 6 H 4.901161 4.437713 3.331975 2.078663 1.080370 7 H 4.757108 3.982494 2.623297 2.104539 1.081976 8 H 2.630549 2.498688 2.079005 1.083922 2.128754 9 C 2.409075 1.499517 2.383977 3.469997 4.504646 10 H 2.583838 2.134090 3.313905 4.354097 5.483587 11 H 3.113467 2.129006 2.578965 3.848271 4.693231 12 H 3.096465 2.129862 2.695767 3.481711 4.375854 6 7 8 9 10 6 H 0.000000 7 H 1.861102 0.000000 8 H 2.461151 3.090917 0.000000 9 C 5.410395 4.698817 3.729205 0.000000 10 H 6.344510 5.747814 4.423525 1.087138 0.000000 11 H 5.698703 4.639536 4.351866 1.091743 1.789673 12 H 5.194419 4.589288 3.736111 1.092818 1.787517 11 12 11 H 0.000000 12 H 1.756429 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5779922 2.2282442 1.8757578 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5099231747 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.05D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000232 -0.000683 -0.000041 Rot= 1.000000 0.000065 -0.000025 -0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562835726 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002833982 0.007976842 -0.001699812 2 6 -0.003522904 -0.014062333 0.000371876 3 8 -0.000618032 0.011391369 0.005950771 4 6 0.001307432 -0.005297990 -0.004615897 5 6 -0.000008163 -0.000003598 0.000000285 6 1 0.000000766 0.000001147 -0.000001478 7 1 0.000000872 -0.000000021 -0.000000274 8 1 -0.000000249 -0.000002284 0.000000981 9 6 0.000013747 -0.000001811 -0.000012542 10 1 -0.000001921 -0.000001823 0.000002721 11 1 -0.000003949 -0.000000101 0.000002870 12 1 -0.000001580 0.000000602 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.014062333 RMS 0.003732333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010195016 RMS 0.002027207 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-07 DEPred=-1.17D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 9.80D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00128 0.00484 0.02746 0.03174 0.03840 Eigenvalues --- 0.04614 0.06017 0.06846 0.11427 0.13016 Eigenvalues --- 0.14669 0.15612 0.16040 0.16385 0.18992 Eigenvalues --- 0.20921 0.25900 0.27668 0.33588 0.33992 Eigenvalues --- 0.34920 0.35503 0.35679 0.35893 0.36261 Eigenvalues --- 0.40829 0.46334 0.62140 0.954831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.71285833D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90760 0.19162 -0.09921 Iteration 1 RMS(Cart)= 0.00016240 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25941 0.00000 -0.00001 0.00002 0.00001 2.25942 R2 2.62174 -0.00002 0.00002 -0.00004 -0.00002 2.62171 R3 2.83368 -0.00001 0.00000 -0.00003 -0.00003 2.83365 R4 2.60724 0.00001 0.00000 0.00002 0.00003 2.60726 R5 2.49985 -0.00001 -0.00000 -0.00000 -0.00001 2.49984 R6 2.04831 -0.00000 -0.00001 0.00000 -0.00001 2.04831 R7 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04161 R8 2.04464 -0.00000 0.00000 -0.00000 -0.00000 2.04464 R9 2.05439 0.00000 -0.00000 0.00000 0.00000 2.05439 R10 2.06309 0.00000 -0.00001 0.00001 0.00000 2.06309 R11 2.06513 0.00000 0.00000 0.00000 0.00001 2.06513 A1 2.13101 -0.00029 -0.00006 0.00004 -0.00002 2.13099 A2 2.20531 0.00056 0.00007 -0.00007 -0.00001 2.20530 A3 1.94219 0.00010 0.00000 0.00002 0.00002 1.94222 A4 2.05141 -0.00002 -0.00001 -0.00005 -0.00006 2.05135 A5 2.11768 -0.00000 -0.00001 -0.00000 -0.00001 2.11767 A6 1.99969 0.00000 0.00002 -0.00002 -0.00000 1.99969 A7 2.16552 0.00000 -0.00001 0.00002 0.00001 2.16553 A8 2.08412 -0.00000 0.00001 -0.00002 -0.00001 2.08411 A9 2.12580 0.00000 0.00001 0.00001 0.00001 2.12582 A10 2.07323 0.00000 -0.00002 0.00001 -0.00000 2.07323 A11 1.92274 0.00000 0.00001 0.00000 0.00001 1.92275 A12 1.91090 0.00000 0.00001 0.00004 0.00005 1.91095 A13 1.91097 0.00000 -0.00006 0.00005 -0.00002 1.91096 A14 1.92762 -0.00000 0.00004 -0.00005 -0.00001 1.92761 A15 1.92274 -0.00000 -0.00001 -0.00002 -0.00003 1.92271 A16 1.86805 -0.00000 0.00001 -0.00002 -0.00001 1.86804 D1 1.04720 -0.01020 0.00000 0.00000 0.00000 1.04720 D2 -2.19201 -0.00633 0.00013 -0.00012 0.00002 -2.19200 D3 0.02976 0.00200 0.00040 -0.00002 0.00038 0.03015 D4 2.15288 0.00200 0.00047 -0.00005 0.00041 2.15329 D5 -2.08734 0.00200 0.00045 -0.00003 0.00042 -2.08692 D6 -3.00913 -0.00200 0.00027 0.00009 0.00037 -3.00876 D7 -0.88601 -0.00200 0.00034 0.00006 0.00040 -0.88562 D8 1.15695 -0.00200 0.00032 0.00009 0.00041 1.15736 D9 2.91976 -0.00000 0.00004 -0.00015 -0.00011 2.91965 D10 -0.24698 -0.00000 0.00002 -0.00015 -0.00013 -0.24712 D11 3.13364 0.00000 -0.00004 0.00003 -0.00001 3.13362 D12 0.00037 -0.00000 -0.00005 0.00003 -0.00002 0.00035 D13 0.01966 0.00000 -0.00001 0.00002 0.00001 0.01967 D14 -3.11361 0.00000 -0.00002 0.00003 0.00001 -3.11360 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-3.983005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1956 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3874 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4995 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3229 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0839 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.0977 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.3549 -DE/DX = 0.0006 ! ! A3 A(3,2,9) 111.2796 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.5369 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.3343 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5737 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.075 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4113 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7995 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7875 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.1648 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4865 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4906 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4447 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.165 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.0313 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 59.9999 -DE/DX = -0.0102 ! ! D2 D(9,2,3,4) -125.5932 -DE/DX = -0.0063 ! ! D3 D(1,2,9,10) 1.7052 -DE/DX = 0.002 ! ! D4 D(1,2,9,11) 123.3511 -DE/DX = 0.002 ! ! D5 D(1,2,9,12) -119.5958 -DE/DX = 0.002 ! ! D6 D(3,2,9,10) -172.4105 -DE/DX = -0.002 ! ! D7 D(3,2,9,11) -50.7646 -DE/DX = -0.002 ! ! D8 D(3,2,9,12) 66.2885 -DE/DX = -0.002 ! ! D9 D(2,3,4,5) 167.2899 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -14.1511 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.5442 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0211 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 1.1263 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.3968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02591404 RMS(Int)= 0.01012063 Iteration 2 RMS(Cart)= 0.00048340 RMS(Int)= 0.01011395 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.01011395 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01011395 Iteration 1 RMS(Cart)= 0.00993286 RMS(Int)= 0.00385900 Iteration 2 RMS(Cart)= 0.00379485 RMS(Int)= 0.00428934 Iteration 3 RMS(Cart)= 0.00144659 RMS(Int)= 0.00464601 Iteration 4 RMS(Cart)= 0.00055098 RMS(Int)= 0.00480289 Iteration 5 RMS(Cart)= 0.00020980 RMS(Int)= 0.00486530 Iteration 6 RMS(Cart)= 0.00007988 RMS(Int)= 0.00488943 Iteration 7 RMS(Cart)= 0.00003041 RMS(Int)= 0.00489867 Iteration 8 RMS(Cart)= 0.00001158 RMS(Int)= 0.00490219 Iteration 9 RMS(Cart)= 0.00000441 RMS(Int)= 0.00490353 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00490405 Iteration 11 RMS(Cart)= 0.00000064 RMS(Int)= 0.00490424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.208244 -0.580423 -0.063873 2 6 0 -0.033520 -0.337393 1.093779 3 8 0 1.157963 -0.630165 1.741402 4 6 0 2.285645 0.058603 1.344304 5 6 0 3.397437 0.029219 2.060564 6 1 0 4.264639 0.574186 1.716637 7 1 0 3.467316 -0.533579 2.982088 8 1 0 2.182471 0.588875 0.404517 9 6 0 -1.080095 0.121693 2.064603 10 1 0 -2.044315 0.197432 1.568171 11 1 0 -1.135107 -0.579569 2.899568 12 1 0 -0.792651 1.091122 2.479216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195722 0.000000 3 O 2.264513 1.387358 0.000000 4 C 2.934417 2.366031 1.379766 0.000000 5 C 4.229165 3.583370 2.356246 1.322866 0.000000 6 H 4.950760 4.437691 3.332043 2.078672 1.080423 7 H 4.773868 3.982468 2.623307 2.104605 1.082049 8 H 2.702253 2.498734 2.079168 1.083990 2.128814 9 C 2.404891 1.499526 2.382992 3.442530 4.478489 10 H 2.576778 2.134100 3.312025 4.337966 5.466573 11 H 3.105006 2.129088 2.569451 3.811516 4.649570 12 H 3.098854 2.129876 2.704088 3.439481 4.342781 6 7 8 9 10 6 H 0.000000 7 H 1.861245 0.000000 8 H 2.461158 3.091052 0.000000 9 C 5.375129 4.685094 3.690323 0.000000 10 H 6.321937 5.736865 4.401482 1.087153 0.000000 11 H 5.646922 4.603392 4.312409 1.091770 1.789695 12 H 5.140519 4.586922 3.661692 1.092849 1.787553 11 12 11 H 0.000000 12 H 1.756468 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5391098 2.2218543 1.8780256 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4153183351 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.15D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.012716 -0.057013 -0.012111 Rot= 0.999982 0.005924 -0.000453 -0.000523 Ang= 0.68 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561054779 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004947933 0.009133981 -0.001675532 2 6 -0.007866479 -0.017978807 0.001708310 3 8 0.001308114 0.011447274 0.004300098 4 6 0.001096874 -0.005108445 -0.003890098 5 6 0.000283534 0.000308003 -0.000180240 6 1 0.000026235 -0.000126830 -0.000031129 7 1 -0.000077436 0.000087285 -0.000039276 8 1 0.000241433 0.000085699 -0.000075398 9 6 0.000038293 0.001906300 -0.000253474 10 1 -0.000017347 0.000198697 0.000024150 11 1 0.000266523 -0.000081236 -0.000211279 12 1 -0.000247678 0.000128078 0.000323868 ------------------------------------------------------------------- Cartesian Forces: Max 0.017978807 RMS 0.004399456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010797338 RMS 0.002248673 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00128 0.00484 0.02746 0.03174 0.03844 Eigenvalues --- 0.04614 0.06017 0.06846 0.11427 0.13016 Eigenvalues --- 0.14665 0.15612 0.16040 0.16385 0.18971 Eigenvalues --- 0.20920 0.25889 0.27646 0.33552 0.33990 Eigenvalues --- 0.34915 0.35493 0.35676 0.35893 0.36260 Eigenvalues --- 0.40823 0.46334 0.62140 0.954831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.35506092D-04 EMin= 1.28412944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02775929 RMS(Int)= 0.00041884 Iteration 2 RMS(Cart)= 0.00064613 RMS(Int)= 0.00008653 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008653 Iteration 1 RMS(Cart)= 0.00003543 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00001643 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001700 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25959 -0.00096 0.00000 -0.00147 -0.00147 2.25812 R2 2.62173 0.00110 0.00000 0.00427 0.00427 2.62600 R3 2.83369 0.00056 0.00000 -0.00132 -0.00132 2.83237 R4 2.60738 0.00012 0.00000 -0.00038 -0.00038 2.60700 R5 2.49985 0.00005 0.00000 0.00020 0.00020 2.50006 R6 2.04844 0.00008 0.00000 0.00031 0.00031 2.04876 R7 2.04170 -0.00003 0.00000 0.00008 0.00008 2.04178 R8 2.04478 -0.00008 0.00000 -0.00023 -0.00023 2.04455 R9 2.05442 0.00002 0.00000 0.00004 0.00004 2.05446 R10 2.06315 -0.00012 0.00000 0.00036 0.00036 2.06351 R11 2.06519 0.00017 0.00000 0.00017 0.00017 2.06536 A1 2.13476 -0.00256 0.00000 -0.00710 -0.00740 2.12736 A2 2.19820 0.00188 0.00000 0.00675 0.00648 2.20468 A3 1.94098 0.00146 0.00000 0.00595 0.00566 1.94665 A4 2.05129 0.00064 0.00000 -0.00256 -0.00256 2.04873 A5 2.11762 0.00044 0.00000 0.00214 0.00213 2.11975 A6 1.99975 0.00003 0.00000 0.00048 0.00047 2.00023 A7 2.16552 -0.00047 0.00000 -0.00273 -0.00273 2.16279 A8 2.08406 0.00007 0.00000 -0.00022 -0.00022 2.08383 A9 2.12580 -0.00009 0.00000 0.00017 0.00017 2.12598 A10 2.07329 0.00002 0.00000 0.00003 0.00003 2.07333 A11 1.92273 0.00014 0.00000 0.00174 0.00174 1.92446 A12 1.91097 -0.00061 0.00000 -0.00056 -0.00056 1.91042 A13 1.91095 0.00062 0.00000 0.00048 0.00048 1.91143 A14 1.92760 0.00018 0.00000 -0.00118 -0.00118 1.92642 A15 1.92274 -0.00027 0.00000 0.00080 0.00080 1.92354 A16 1.86804 -0.00007 0.00000 -0.00137 -0.00137 1.86667 D1 1.15192 -0.01080 0.00000 0.00000 0.00000 1.15192 D2 -2.12733 -0.00480 0.00000 0.04215 0.04192 -2.08541 D3 0.00962 0.00293 0.00000 0.00835 0.00843 0.01805 D4 2.13276 0.00285 0.00000 0.00763 0.00771 2.14047 D5 -2.10745 0.00278 0.00000 0.00593 0.00601 -2.10144 D6 -2.98823 -0.00291 0.00000 -0.03433 -0.03441 -3.02264 D7 -0.86509 -0.00299 0.00000 -0.03505 -0.03513 -0.90022 D8 1.17788 -0.00306 0.00000 -0.03675 -0.03683 1.14105 D9 2.91964 -0.00009 0.00000 -0.03459 -0.03459 2.88505 D10 -0.24713 -0.00017 0.00000 -0.03938 -0.03939 -0.28651 D11 3.13362 -0.00015 0.00000 -0.00802 -0.00802 3.12561 D12 0.00035 -0.00011 0.00000 -0.00542 -0.00542 -0.00507 D13 0.01967 -0.00007 0.00000 -0.00282 -0.00282 0.01685 D14 -3.11360 -0.00002 0.00000 -0.00022 -0.00022 -3.11383 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.081450 0.001800 NO RMS Displacement 0.027812 0.001200 NO Predicted change in Energy=-1.209774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209310 -0.574677 -0.070450 2 6 0 -0.038041 -0.358638 1.092259 3 8 0 1.161025 -0.660865 1.726245 4 6 0 2.279550 0.048019 1.339491 5 6 0 3.385671 0.042106 2.065245 6 1 0 4.247240 0.597288 1.723370 7 1 0 3.457300 -0.513058 2.991113 8 1 0 2.178213 0.571289 0.395397 9 6 0 -1.069723 0.122804 2.067109 10 1 0 -2.030700 0.238282 1.571998 11 1 0 -1.150133 -0.587855 2.892264 12 1 0 -0.749550 1.075306 2.496934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194947 0.000000 3 O 2.261273 1.389618 0.000000 4 C 2.927475 2.365951 1.379563 0.000000 5 C 4.226760 3.581773 2.357571 1.322973 0.000000 6 H 4.944909 4.435733 3.332819 2.078668 1.080465 7 H 4.777132 3.980816 2.625760 2.104698 1.081929 8 H 2.688962 2.502431 2.079430 1.084156 2.127529 9 C 2.407478 1.498828 2.388841 3.428214 4.456125 10 H 2.583795 2.134749 3.319543 4.320708 5.442321 11 H 3.108536 2.128217 2.589668 3.818137 4.653422 12 H 3.099316 2.129683 2.694169 3.401535 4.284147 6 7 8 9 10 6 H 0.000000 7 H 1.861194 0.000000 8 H 2.458670 3.090244 0.000000 9 C 5.349148 4.663908 3.680333 0.000000 10 H 6.290018 5.718089 4.382948 1.087174 0.000000 11 H 5.648231 4.609100 4.319241 1.091963 1.789135 12 H 5.078859 4.523792 3.638995 1.092941 1.788145 11 12 11 H 0.000000 12 H 1.755806 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4554782 2.2320964 1.8864675 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4815874239 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.13D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002580 -0.003455 -0.004592 Rot= 0.999998 -0.001713 -0.000056 -0.000517 Ang= -0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561175948 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002838862 0.007208310 -0.001610982 2 6 -0.003744046 -0.012746924 0.000034473 3 8 -0.000162746 0.010077628 0.005724225 4 6 0.001121034 -0.004801328 -0.004277763 5 6 0.000110221 0.000106744 -0.000055317 6 1 -0.000028217 -0.000051407 0.000008046 7 1 -0.000034587 -0.000004122 0.000019012 8 1 -0.000002472 0.000071857 -0.000051718 9 6 -0.000218365 0.000103855 0.000366998 10 1 0.000032139 0.000055031 -0.000060272 11 1 0.000082015 -0.000009838 -0.000070219 12 1 0.000006161 -0.000009807 -0.000026484 ------------------------------------------------------------------- Cartesian Forces: Max 0.012746924 RMS 0.003400698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009324096 RMS 0.001857664 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.21D-04 DEPred=-1.21D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 5.9970D-01 2.8023D-01 Trust test= 1.00D+00 RLast= 9.34D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00489 0.02746 0.03175 0.03844 Eigenvalues --- 0.04610 0.06018 0.06842 0.11434 0.13001 Eigenvalues --- 0.14669 0.15613 0.15979 0.16318 0.18978 Eigenvalues --- 0.20923 0.26156 0.27598 0.33557 0.34009 Eigenvalues --- 0.34919 0.35563 0.35645 0.35893 0.36248 Eigenvalues --- 0.40835 0.45994 0.62124 0.954711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91052822D-06 EMin= 1.27619096D-03 Quartic linear search produced a step of 0.02394. Iteration 1 RMS(Cart)= 0.00272024 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25812 -0.00014 -0.00004 -0.00035 -0.00038 2.25774 R2 2.62600 0.00031 0.00010 0.00071 0.00082 2.62681 R3 2.83237 0.00025 -0.00003 0.00071 0.00068 2.83306 R4 2.60700 -0.00024 -0.00001 -0.00076 -0.00077 2.60623 R5 2.50006 0.00002 0.00000 -0.00001 -0.00001 2.50005 R6 2.04876 0.00008 0.00001 0.00029 0.00030 2.04906 R7 2.04178 -0.00005 0.00000 -0.00013 -0.00013 2.04166 R8 2.04455 0.00002 -0.00001 0.00006 0.00005 2.04460 R9 2.05446 0.00000 0.00000 0.00001 0.00001 2.05448 R10 2.06351 -0.00005 0.00001 -0.00006 -0.00006 2.06345 R11 2.06536 -0.00002 0.00000 -0.00016 -0.00015 2.06520 A1 2.12736 -0.00030 -0.00018 -0.00001 -0.00019 2.12717 A2 2.20468 0.00065 0.00016 0.00078 0.00093 2.20561 A3 1.94665 -0.00002 0.00014 -0.00084 -0.00071 1.94594 A4 2.04873 0.00037 -0.00006 0.00102 0.00096 2.04969 A5 2.11975 0.00005 0.00005 0.00038 0.00043 2.12018 A6 2.00023 -0.00001 0.00001 0.00001 0.00002 2.00024 A7 2.16279 -0.00004 -0.00007 -0.00037 -0.00043 2.16236 A8 2.08383 0.00003 -0.00001 0.00020 0.00019 2.08402 A9 2.12598 -0.00005 0.00000 -0.00033 -0.00032 2.12565 A10 2.07333 0.00002 0.00000 0.00013 0.00013 2.07345 A11 1.92446 -0.00004 0.00004 -0.00021 -0.00017 1.92430 A12 1.91042 -0.00011 -0.00001 -0.00109 -0.00110 1.90931 A13 1.91143 -0.00001 0.00001 0.00021 0.00023 1.91165 A14 1.92642 0.00010 -0.00003 0.00038 0.00035 1.92677 A15 1.92354 0.00001 0.00002 0.00027 0.00029 1.92383 A16 1.86667 0.00005 -0.00003 0.00045 0.00042 1.86708 D1 1.15192 -0.00932 0.00000 0.00000 -0.00000 1.15192 D2 -2.08541 -0.00574 0.00100 -0.00059 0.00040 -2.08501 D3 0.01805 0.00182 0.00020 -0.00614 -0.00593 0.01212 D4 2.14047 0.00185 0.00018 -0.00652 -0.00633 2.13414 D5 -2.10144 0.00185 0.00014 -0.00648 -0.00633 -2.10777 D6 -3.02264 -0.00189 -0.00082 -0.00545 -0.00628 -3.02892 D7 -0.90022 -0.00186 -0.00084 -0.00583 -0.00667 -0.90690 D8 1.14105 -0.00186 -0.00088 -0.00580 -0.00668 1.13437 D9 2.88505 -0.00000 -0.00083 0.00281 0.00198 2.88703 D10 -0.28651 0.00001 -0.00094 0.00348 0.00253 -0.28398 D11 3.12561 -0.00002 -0.00019 -0.00011 -0.00030 3.12531 D12 -0.00507 -0.00001 -0.00013 0.00021 0.00008 -0.00499 D13 0.01685 -0.00003 -0.00007 -0.00084 -0.00091 0.01594 D14 -3.11383 -0.00002 -0.00001 -0.00053 -0.00054 -3.11437 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.008833 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-1.131097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209326 -0.578437 -0.069821 2 6 0 -0.038529 -0.359840 1.092272 3 8 0 1.161172 -0.659769 1.727094 4 6 0 2.279453 0.048483 1.339921 5 6 0 3.386059 0.042748 2.064927 6 1 0 4.247582 0.597413 1.722314 7 1 0 3.457964 -0.512258 2.990900 8 1 0 2.177774 0.572089 0.395869 9 6 0 -1.070059 0.123153 2.067070 10 1 0 -2.029922 0.242956 1.570811 11 1 0 -1.153421 -0.589883 2.889838 12 1 0 -0.747206 1.073347 2.499780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194745 0.000000 3 O 2.261368 1.390050 0.000000 4 C 2.928211 2.366664 1.379157 0.000000 5 C 4.227270 3.582727 2.357495 1.322968 0.000000 6 H 4.945544 4.436670 3.332635 2.078722 1.080398 7 H 4.777176 3.981643 2.625684 2.104531 1.081956 8 H 2.690506 2.503092 2.079210 1.084314 2.127418 9 C 2.408193 1.499189 2.388921 3.428345 4.456843 10 H 2.584750 2.134950 3.320004 4.319936 5.442158 11 H 3.106610 2.127710 2.591177 3.820258 4.656992 12 H 3.101702 2.130101 2.691216 3.399454 4.281952 6 7 8 9 10 6 H 0.000000 7 H 1.861231 0.000000 8 H 2.458496 3.090126 0.000000 9 C 5.349868 4.664783 3.680064 0.000000 10 H 6.289329 5.718732 4.381042 1.087182 0.000000 11 H 5.651869 4.613145 4.320523 1.091933 1.789332 12 H 5.077290 4.520929 3.637748 1.092859 1.788266 11 12 11 H 0.000000 12 H 1.755987 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4549301 2.2315378 1.8859489 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4688862086 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.13D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000145 -0.004305 -0.000029 Rot= 1.000000 0.000613 0.000001 -0.000099 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561177330 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002718008 0.007156357 -0.001774700 2 6 -0.003474974 -0.012519878 0.000422858 3 8 -0.000444817 0.009897615 0.005759931 4 6 0.001153192 -0.004581574 -0.004503277 5 6 0.000080738 0.000021407 0.000023481 6 1 -0.000008916 -0.000014074 0.000002398 7 1 -0.000009094 0.000002666 0.000008283 8 1 0.000017344 0.000009193 0.000008819 9 6 -0.000084024 0.000020610 0.000108400 10 1 0.000013528 0.000011450 -0.000023359 11 1 0.000024228 0.000004218 -0.000020736 12 1 0.000014787 -0.000007989 -0.000012096 ------------------------------------------------------------------- Cartesian Forces: Max 0.012519878 RMS 0.003352941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009278708 RMS 0.001846277 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-06 DEPred=-1.13D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.9970D-01 4.8585D-02 Trust test= 1.22D+00 RLast= 1.62D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.00489 0.02715 0.03172 0.03912 Eigenvalues --- 0.04612 0.06020 0.06835 0.11447 0.12526 Eigenvalues --- 0.14683 0.14891 0.15653 0.16472 0.19012 Eigenvalues --- 0.20814 0.23847 0.26317 0.33441 0.34022 Eigenvalues --- 0.34924 0.35506 0.35616 0.35882 0.36050 Eigenvalues --- 0.37866 0.45352 0.62131 0.961861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.46654505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34420 -0.34420 Iteration 1 RMS(Cart)= 0.00166827 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25774 0.00003 -0.00013 0.00006 -0.00007 2.25767 R2 2.62681 0.00012 0.00028 0.00009 0.00037 2.62718 R3 2.83306 0.00006 0.00023 -0.00000 0.00023 2.83329 R4 2.60623 -0.00009 -0.00026 -0.00018 -0.00045 2.60578 R5 2.50005 0.00007 -0.00000 0.00014 0.00013 2.50018 R6 2.04906 -0.00000 0.00010 -0.00006 0.00004 2.04910 R7 2.04166 -0.00001 -0.00004 -0.00001 -0.00005 2.04160 R8 2.04460 0.00000 0.00002 0.00000 0.00002 2.04462 R9 2.05448 -0.00000 0.00000 -0.00001 -0.00000 2.05447 R10 2.06345 -0.00002 -0.00002 -0.00002 -0.00004 2.06341 R11 2.06520 -0.00001 -0.00005 -0.00001 -0.00006 2.06514 A1 2.12717 -0.00025 -0.00007 0.00004 -0.00002 2.12715 A2 2.20561 0.00052 0.00032 -0.00003 0.00029 2.20590 A3 1.94594 0.00006 -0.00024 0.00000 -0.00024 1.94570 A4 2.04969 0.00019 0.00033 0.00046 0.00079 2.05047 A5 2.12018 -0.00001 0.00015 -0.00010 0.00005 2.12023 A6 2.00024 0.00002 0.00001 0.00020 0.00020 2.00045 A7 2.16236 -0.00002 -0.00015 -0.00010 -0.00025 2.16210 A8 2.08402 0.00001 0.00007 -0.00005 0.00002 2.08404 A9 2.12565 -0.00001 -0.00011 0.00000 -0.00011 2.12554 A10 2.07345 0.00000 0.00004 0.00005 0.00009 2.07355 A11 1.92430 -0.00002 -0.00006 -0.00008 -0.00014 1.92416 A12 1.90931 -0.00002 -0.00038 0.00004 -0.00034 1.90897 A13 1.91165 -0.00002 0.00008 -0.00016 -0.00008 1.91157 A14 1.92677 0.00003 0.00012 0.00012 0.00024 1.92700 A15 1.92383 0.00002 0.00010 0.00010 0.00020 1.92403 A16 1.86708 0.00002 0.00014 -0.00001 0.00013 1.86722 D1 1.15192 -0.00928 -0.00000 0.00000 -0.00000 1.15192 D2 -2.08501 -0.00576 0.00014 0.00006 0.00021 -2.08480 D3 0.01212 0.00182 -0.00204 -0.00026 -0.00230 0.00981 D4 2.13414 0.00183 -0.00218 -0.00014 -0.00232 2.13181 D5 -2.10777 0.00183 -0.00218 -0.00023 -0.00241 -2.11018 D6 -3.02892 -0.00184 -0.00216 -0.00034 -0.00250 -3.03142 D7 -0.90690 -0.00183 -0.00230 -0.00022 -0.00252 -0.90942 D8 1.13437 -0.00183 -0.00230 -0.00031 -0.00260 1.13177 D9 2.88703 -0.00001 0.00068 -0.00224 -0.00156 2.88547 D10 -0.28398 -0.00001 0.00087 -0.00239 -0.00151 -0.28549 D11 3.12531 -0.00001 -0.00010 -0.00031 -0.00041 3.12490 D12 -0.00499 -0.00001 0.00003 -0.00039 -0.00036 -0.00535 D13 0.01594 -0.00001 -0.00031 -0.00015 -0.00047 0.01547 D14 -3.11437 -0.00001 -0.00019 -0.00023 -0.00042 -3.11478 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004020 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-2.313089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210229 -0.578724 -0.070075 2 6 0 -0.038959 -0.360010 1.091888 3 8 0 1.161283 -0.659668 1.726245 4 6 0 2.279625 0.048136 1.339272 5 6 0 3.385693 0.043418 2.065235 6 1 0 4.247533 0.597464 1.722506 7 1 0 3.456690 -0.510253 2.992091 8 1 0 2.178893 0.570742 0.394540 9 6 0 -1.069888 0.123088 2.067459 10 1 0 -2.029477 0.245083 1.571209 11 1 0 -1.154134 -0.591305 2.888931 12 1 0 -0.745489 1.072031 2.501675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194708 0.000000 3 O 2.261496 1.390246 0.000000 4 C 2.928922 2.367195 1.378922 0.000000 5 C 4.228151 3.583071 2.357381 1.323038 0.000000 6 H 4.946556 4.437167 3.332467 2.078772 1.080370 7 H 4.777850 3.981571 2.625564 2.104541 1.081967 8 H 2.691662 2.504288 2.079153 1.084335 2.127359 9 C 2.408445 1.499312 2.388986 3.428573 4.456293 10 H 2.584982 2.134959 3.320174 4.319831 5.441396 11 H 3.105935 2.127552 2.591846 3.821129 4.657400 12 H 3.102481 2.130123 2.689954 3.398655 4.279624 6 7 8 9 10 6 H 0.000000 7 H 1.861267 0.000000 8 H 2.458349 3.090079 0.000000 9 C 5.349672 4.663258 3.681525 0.000000 10 H 6.288714 5.717296 4.381893 1.087179 0.000000 11 H 5.652586 4.612690 4.322200 1.091912 1.789459 12 H 5.075686 4.516906 3.639137 1.092826 1.788360 11 12 11 H 0.000000 12 H 1.756031 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4528344 2.2314533 1.8856416 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4602765458 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.14D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000555 -0.000159 -0.000256 Rot= 1.000000 0.000005 -0.000040 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561177574 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002695146 0.007138552 -0.001768681 2 6 -0.003349630 -0.012430706 0.000482491 3 8 -0.000614754 0.009790289 0.005804919 4 6 0.001257494 -0.004487778 -0.004536676 5 6 0.000007218 -0.000001398 0.000009382 6 1 0.000002823 0.000000053 0.000002543 7 1 0.000001958 0.000000074 -0.000001402 8 1 0.000002748 -0.000003718 0.000005400 9 6 -0.000008564 -0.000005033 0.000008744 10 1 0.000001671 -0.000003159 -0.000001688 11 1 -0.000002040 0.000003345 -0.000002300 12 1 0.000005929 -0.000000519 -0.000002730 ------------------------------------------------------------------- Cartesian Forces: Max 0.012430706 RMS 0.003331476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009256246 RMS 0.001841395 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.44D-07 DEPred=-2.31D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.55D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00139 0.00488 0.02725 0.03175 0.03850 Eigenvalues --- 0.04611 0.06011 0.06826 0.11470 0.12442 Eigenvalues --- 0.14668 0.14763 0.15646 0.16501 0.19171 Eigenvalues --- 0.20720 0.22406 0.26410 0.33541 0.33993 Eigenvalues --- 0.34942 0.35499 0.35674 0.35909 0.35995 Eigenvalues --- 0.37231 0.45314 0.61868 0.956711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.44590540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03334 -0.06658 0.03325 Iteration 1 RMS(Cart)= 0.00015258 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25767 0.00003 0.00001 0.00001 0.00002 2.25770 R2 2.62718 0.00001 -0.00001 0.00003 0.00001 2.62720 R3 2.83329 0.00000 -0.00001 0.00003 0.00002 2.83331 R4 2.60578 -0.00001 0.00001 -0.00004 -0.00003 2.60575 R5 2.50018 0.00002 0.00000 0.00002 0.00003 2.50021 R6 2.04910 -0.00001 -0.00001 -0.00000 -0.00001 2.04908 R7 2.04160 0.00000 0.00000 0.00000 0.00000 2.04161 R8 2.04462 -0.00000 -0.00000 -0.00000 -0.00000 2.04462 R9 2.05447 -0.00000 -0.00000 -0.00000 -0.00000 2.05447 R10 2.06341 -0.00000 0.00000 -0.00002 -0.00001 2.06340 R11 2.06514 0.00000 0.00000 -0.00000 0.00000 2.06514 A1 2.12715 -0.00025 0.00001 0.00002 0.00002 2.12717 A2 2.20590 0.00049 -0.00002 0.00001 -0.00001 2.20588 A3 1.94570 0.00008 0.00002 -0.00003 -0.00001 1.94568 A4 2.05047 0.00003 -0.00001 0.00013 0.00012 2.05060 A5 2.12023 -0.00001 -0.00001 -0.00001 -0.00003 2.12021 A6 2.00045 0.00000 0.00001 0.00002 0.00003 2.00048 A7 2.16210 0.00000 0.00001 -0.00001 -0.00000 2.16210 A8 2.08404 0.00000 -0.00001 0.00002 0.00002 2.08406 A9 2.12554 0.00000 0.00001 -0.00001 -0.00001 2.12554 A10 2.07355 -0.00000 -0.00000 -0.00001 -0.00001 2.07353 A11 1.92416 -0.00000 0.00000 -0.00003 -0.00003 1.92413 A12 1.90897 0.00001 0.00003 0.00001 0.00003 1.90900 A13 1.91157 -0.00001 -0.00001 -0.00006 -0.00007 1.91150 A14 1.92700 -0.00000 -0.00000 0.00002 0.00002 1.92702 A15 1.92403 0.00001 -0.00000 0.00003 0.00003 1.92406 A16 1.86722 0.00000 -0.00001 0.00003 0.00002 1.86724 D1 1.15192 -0.00926 -0.00000 0.00000 0.00000 1.15192 D2 -2.08480 -0.00577 -0.00001 -0.00004 -0.00004 -2.08484 D3 0.00981 0.00182 0.00012 -0.00002 0.00010 0.00991 D4 2.13181 0.00182 0.00013 -0.00001 0.00013 2.13194 D5 -2.11018 0.00182 0.00013 0.00000 0.00013 -2.11005 D6 -3.03142 -0.00182 0.00013 0.00001 0.00014 -3.03128 D7 -0.90942 -0.00182 0.00014 0.00003 0.00017 -0.90925 D8 1.13177 -0.00182 0.00014 0.00003 0.00017 1.13194 D9 2.88547 -0.00000 -0.00012 0.00001 -0.00011 2.88536 D10 -0.28549 -0.00000 -0.00013 0.00001 -0.00012 -0.28561 D11 3.12490 0.00000 -0.00000 -0.00000 -0.00001 3.12489 D12 -0.00535 0.00000 -0.00001 0.00003 0.00002 -0.00534 D13 0.01547 0.00000 0.00001 -0.00001 0.00000 0.01547 D14 -3.11478 0.00000 0.00000 0.00002 0.00003 -3.11476 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.143687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3902 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4993 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3789 -DE/DX = 0.0 ! ! R5 R(4,5) 1.323 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.8765 -DE/DX = -0.0002 ! ! A2 A(1,2,9) 126.3887 -DE/DX = 0.0005 ! ! A3 A(3,2,9) 111.4801 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.4835 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.4803 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.6172 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.8794 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4068 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7847 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8054 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.2462 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.3758 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.5248 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.409 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.2388 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9836 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 65.9999 -DE/DX = -0.0093 ! ! D2 D(9,2,3,4) -119.4502 -DE/DX = -0.0058 ! ! D3 D(1,2,9,10) 0.5622 -DE/DX = 0.0018 ! ! D4 D(1,2,9,11) 122.144 -DE/DX = 0.0018 ! ! D5 D(1,2,9,12) -120.9046 -DE/DX = 0.0018 ! ! D6 D(3,2,9,10) -173.6875 -DE/DX = -0.0018 ! ! D7 D(3,2,9,11) -52.1058 -DE/DX = -0.0018 ! ! D8 D(3,2,9,12) 64.8456 -DE/DX = -0.0018 ! ! D9 D(2,3,4,5) 165.3255 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -16.3574 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.0437 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.3067 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.8866 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.4638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02629383 RMS(Int)= 0.01012833 Iteration 2 RMS(Cart)= 0.00047295 RMS(Int)= 0.01012164 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.01012164 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01012164 Iteration 1 RMS(Cart)= 0.01009136 RMS(Int)= 0.00386808 Iteration 2 RMS(Cart)= 0.00386110 RMS(Int)= 0.00429969 Iteration 3 RMS(Cart)= 0.00147417 RMS(Int)= 0.00465805 Iteration 4 RMS(Cart)= 0.00056240 RMS(Int)= 0.00481596 Iteration 5 RMS(Cart)= 0.00021449 RMS(Int)= 0.00487888 Iteration 6 RMS(Cart)= 0.00008180 RMS(Int)= 0.00490325 Iteration 7 RMS(Cart)= 0.00003119 RMS(Int)= 0.00491259 Iteration 8 RMS(Cart)= 0.00001189 RMS(Int)= 0.00491617 Iteration 9 RMS(Cart)= 0.00000454 RMS(Int)= 0.00491753 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00491805 Iteration 11 RMS(Cart)= 0.00000066 RMS(Int)= 0.00491825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.248458 -0.636311 -0.070717 2 6 0 -0.040547 -0.373860 1.076226 3 8 0 1.163850 -0.683044 1.698038 4 6 0 2.271004 0.059783 1.345955 5 6 0 3.376264 0.039421 2.072912 6 1 0 4.229429 0.622485 1.757541 7 1 0 3.455221 -0.555195 2.973470 8 1 0 2.162841 0.623692 0.426047 9 6 0 -1.051129 0.132151 2.061472 10 1 0 -2.020923 0.242385 1.582579 11 1 0 -1.117887 -0.562619 2.901210 12 1 0 -0.718124 1.091112 2.466244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194817 0.000000 3 O 2.263911 1.390258 0.000000 4 C 2.973078 2.367291 1.378965 0.000000 5 C 4.265018 3.583125 2.357385 1.323058 0.000000 6 H 4.997857 4.437296 3.332525 2.078814 1.080422 7 H 4.794883 3.981559 2.625539 2.104609 1.082039 8 H 2.765637 2.504549 2.079304 1.084399 2.127424 9 C 2.404380 1.499344 2.388045 3.399083 4.428380 10 H 2.578202 2.134956 3.318513 4.302321 5.423214 11 H 3.097368 2.127641 2.582334 3.780315 4.609330 12 H 3.104955 2.130117 2.698073 3.354634 4.245560 6 7 8 9 10 6 H 0.000000 7 H 1.861401 0.000000 8 H 2.458387 3.090208 0.000000 9 C 5.311977 4.648804 3.639483 0.000000 10 H 6.264342 5.706038 4.357389 1.087193 0.000000 11 H 5.595198 4.573685 4.277493 1.091934 1.789495 12 H 5.019975 4.514910 3.561018 1.092858 1.788431 11 12 11 H 0.000000 12 H 1.756084 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4281722 2.2249139 1.8873211 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3751617082 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.24D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.013466 -0.054570 -0.012313 Rot= 0.999984 0.005682 -0.000501 -0.000493 Ang= 0.66 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559580492 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004736404 0.008097208 -0.001729672 2 6 -0.007569951 -0.016154436 0.002036067 3 8 0.001271187 0.009618152 0.003765793 4 6 0.000971821 -0.004166835 -0.003661103 5 6 0.000272476 0.000303265 -0.000151578 6 1 0.000038301 -0.000135716 -0.000037697 7 1 -0.000074859 0.000086225 -0.000028675 8 1 0.000246296 0.000098338 -0.000035381 9 6 0.000104511 0.001994092 -0.000275387 10 1 0.000001907 0.000212318 0.000021385 11 1 0.000262216 -0.000097589 -0.000236677 12 1 -0.000260309 0.000144978 0.000332927 ------------------------------------------------------------------- Cartesian Forces: Max 0.016154436 RMS 0.003937571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009552824 RMS 0.002019600 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00139 0.00488 0.02725 0.03174 0.03852 Eigenvalues --- 0.04612 0.06011 0.06827 0.11469 0.12441 Eigenvalues --- 0.14669 0.14758 0.15647 0.16501 0.19141 Eigenvalues --- 0.20720 0.22404 0.26390 0.33522 0.33984 Eigenvalues --- 0.34938 0.35482 0.35671 0.35907 0.35994 Eigenvalues --- 0.37212 0.45314 0.61868 0.956701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.50818649D-04 EMin= 1.39035599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02600829 RMS(Int)= 0.00038919 Iteration 2 RMS(Cart)= 0.00053369 RMS(Int)= 0.00009108 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009108 Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00001619 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001674 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25788 -0.00094 0.00000 -0.00148 -0.00148 2.25639 R2 2.62721 0.00100 0.00000 0.00475 0.00475 2.63196 R3 2.83335 0.00058 0.00000 -0.00017 -0.00017 2.83318 R4 2.60587 0.00011 0.00000 -0.00171 -0.00171 2.60415 R5 2.50022 0.00007 0.00000 0.00061 0.00061 2.50083 R6 2.04922 0.00006 0.00000 0.00037 0.00037 2.04959 R7 2.04170 -0.00003 0.00000 -0.00004 -0.00004 2.04166 R8 2.04476 -0.00008 0.00000 -0.00020 -0.00020 2.04456 R9 2.05450 0.00001 0.00000 -0.00002 -0.00002 2.05448 R10 2.06346 -0.00014 0.00000 0.00009 0.00009 2.06355 R11 2.06520 0.00017 0.00000 0.00004 0.00004 2.06524 A1 2.13086 -0.00251 0.00000 -0.00654 -0.00687 2.12399 A2 2.19893 0.00178 0.00000 0.00670 0.00641 2.20534 A3 1.94449 0.00145 0.00000 0.00553 0.00522 1.94971 A4 2.05054 0.00068 0.00000 0.00044 0.00044 2.05098 A5 2.12015 0.00039 0.00000 0.00212 0.00211 2.12227 A6 2.00054 0.00007 0.00000 0.00115 0.00114 2.00168 A7 2.16209 -0.00046 0.00000 -0.00337 -0.00338 2.15871 A8 2.08401 0.00008 0.00000 0.00010 0.00010 2.08411 A9 2.12553 -0.00009 0.00000 -0.00017 -0.00017 2.12535 A10 2.07360 0.00001 0.00000 0.00004 0.00004 2.07363 A11 1.92410 0.00013 0.00000 0.00094 0.00094 1.92504 A12 1.90903 -0.00063 0.00000 -0.00124 -0.00124 1.90779 A13 1.91149 0.00066 0.00000 0.00013 0.00013 1.91162 A14 1.92701 0.00019 0.00000 -0.00041 -0.00041 1.92660 A15 1.92408 -0.00029 0.00000 0.00119 0.00119 1.92527 A16 1.86723 -0.00007 0.00000 -0.00067 -0.00067 1.86656 D1 1.25664 -0.00955 0.00000 0.00000 0.00000 1.25664 D2 -2.02000 -0.00397 0.00000 0.04352 0.04329 -1.97671 D3 -0.01061 0.00273 0.00000 0.00510 0.00518 -0.00543 D4 2.11141 0.00264 0.00000 0.00438 0.00446 2.11587 D5 -2.13058 0.00258 0.00000 0.00293 0.00301 -2.12757 D6 -3.01075 -0.00271 0.00000 -0.03923 -0.03931 -3.05006 D7 -0.88874 -0.00280 0.00000 -0.03995 -0.04003 -0.92877 D8 1.15246 -0.00286 0.00000 -0.04140 -0.04148 1.11098 D9 2.88535 -0.00005 0.00000 -0.02810 -0.02810 2.85726 D10 -0.28562 -0.00015 0.00000 -0.03211 -0.03211 -0.31774 D11 3.12489 -0.00017 0.00000 -0.00802 -0.00802 3.11688 D12 -0.00534 -0.00011 0.00000 -0.00492 -0.00492 -0.01026 D13 0.01547 -0.00008 0.00000 -0.00372 -0.00372 0.01176 D14 -3.11475 -0.00002 0.00000 -0.00062 -0.00062 -3.11538 Item Value Threshold Converged? Maximum Force 0.002140 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.080779 0.001800 NO RMS Displacement 0.026024 0.001200 NO Predicted change in Energy=-1.283590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.251456 -0.636645 -0.076187 2 6 0 -0.046068 -0.396437 1.075259 3 8 0 1.167663 -0.708844 1.682777 4 6 0 2.264694 0.052325 1.341910 5 6 0 3.365025 0.051065 2.077173 6 1 0 4.212676 0.643558 1.764591 7 1 0 3.446107 -0.539274 2.980225 8 1 0 2.158036 0.613251 0.419777 9 6 0 -1.040983 0.133229 2.063877 10 1 0 -2.005689 0.282100 1.585183 11 1 0 -1.133087 -0.569043 2.894997 12 1 0 -0.675377 1.074714 2.481394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194032 0.000000 3 O 2.261208 1.392774 0.000000 4 C 2.969291 2.368990 1.378059 0.000000 5 C 4.264837 3.583245 2.358264 1.323382 0.000000 6 H 4.995584 4.437755 3.332835 2.079146 1.080402 7 H 4.798240 3.980526 2.627439 2.104710 1.081933 8 H 2.759324 2.511415 2.079409 1.084594 2.125991 9 C 2.407474 1.499255 2.394251 3.384565 4.406793 10 H 2.584874 2.135543 3.325906 4.283474 5.398147 11 H 3.099964 2.126699 2.604318 3.787228 4.613717 12 H 3.106393 2.130148 2.686199 3.314774 4.187613 6 7 8 9 10 6 H 0.000000 7 H 1.861314 0.000000 8 H 2.455807 3.089229 0.000000 9 C 5.286865 4.628815 3.628665 0.000000 10 H 6.231444 5.687080 4.336408 1.087184 0.000000 11 H 5.596910 4.580084 4.284393 1.091985 1.789271 12 H 4.959110 4.454259 3.534324 1.092877 1.789178 11 12 11 H 0.000000 12 H 1.755706 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3526292 2.2334913 1.8943989 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4110248850 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.24D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.003726 -0.009073 -0.004488 Rot= 0.999999 -0.000796 -0.000144 -0.000663 Ang= -0.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559711309 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002643230 0.006101961 -0.001506569 2 6 -0.003193923 -0.010555703 0.000397960 3 8 -0.000646418 0.007852303 0.005212471 4 6 0.001268671 -0.003549298 -0.004016337 5 6 -0.000075252 0.000037356 -0.000110933 6 1 -0.000007608 -0.000026542 -0.000012727 7 1 -0.000020985 0.000002415 0.000025637 8 1 -0.000027711 0.000038334 -0.000048294 9 6 0.000103063 0.000080108 0.000031554 10 1 -0.000002821 0.000036711 0.000003548 11 1 0.000004457 -0.000024129 0.000004652 12 1 -0.000044702 0.000006483 0.000019038 ------------------------------------------------------------------- Cartesian Forces: Max 0.010555703 RMS 0.002827963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008003283 RMS 0.001594423 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-04 DEPred=-1.28D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 5.9970D-01 2.8281D-01 Trust test= 1.02D+00 RLast= 9.43D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00488 0.02724 0.03176 0.03785 Eigenvalues --- 0.04600 0.06011 0.06822 0.11479 0.12453 Eigenvalues --- 0.14687 0.14758 0.15643 0.16436 0.19138 Eigenvalues --- 0.20722 0.22425 0.26507 0.33477 0.33983 Eigenvalues --- 0.34928 0.35490 0.35652 0.35909 0.35995 Eigenvalues --- 0.37236 0.45374 0.61896 0.955391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.17746594D-07 EMin= 1.38621643D-03 Quartic linear search produced a step of 0.04127. Iteration 1 RMS(Cart)= 0.00214814 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25639 -0.00023 -0.00006 -0.00019 -0.00025 2.25614 R2 2.63196 -0.00009 0.00020 -0.00006 0.00013 2.63209 R3 2.83318 0.00003 -0.00001 -0.00002 -0.00003 2.83315 R4 2.60415 0.00000 -0.00007 0.00016 0.00009 2.60424 R5 2.50083 -0.00014 0.00003 -0.00023 -0.00021 2.50062 R6 2.04959 0.00006 0.00002 0.00012 0.00014 2.04972 R7 2.04166 -0.00002 -0.00000 -0.00003 -0.00003 2.04163 R8 2.04456 0.00002 -0.00001 0.00006 0.00005 2.04461 R9 2.05448 0.00001 -0.00000 0.00003 0.00003 2.05451 R10 2.06355 0.00002 0.00000 0.00008 0.00009 2.06364 R11 2.06524 -0.00000 0.00000 -0.00005 -0.00005 2.06519 A1 2.12399 -0.00042 -0.00028 -0.00042 -0.00072 2.12328 A2 2.20534 0.00062 0.00026 0.00069 0.00094 2.20628 A3 1.94971 0.00007 0.00022 -0.00029 -0.00009 1.94962 A4 2.05098 -0.00019 0.00002 -0.00092 -0.00091 2.05008 A5 2.12227 0.00005 0.00009 0.00011 0.00020 2.12247 A6 2.00168 -0.00004 0.00005 -0.00027 -0.00022 2.00146 A7 2.15871 -0.00000 -0.00014 0.00016 0.00002 2.15873 A8 2.08411 0.00000 0.00000 0.00006 0.00006 2.08417 A9 2.12535 -0.00002 -0.00001 -0.00003 -0.00003 2.12532 A10 2.07363 0.00001 0.00000 -0.00003 -0.00003 2.07361 A11 1.92504 0.00001 0.00004 0.00013 0.00017 1.92521 A12 1.90779 -0.00003 -0.00005 -0.00017 -0.00022 1.90757 A13 1.91162 0.00007 0.00001 0.00037 0.00037 1.91199 A14 1.92660 0.00001 -0.00002 -0.00019 -0.00021 1.92639 A15 1.92527 -0.00005 0.00005 -0.00016 -0.00011 1.92516 A16 1.86656 -0.00001 -0.00003 0.00002 -0.00001 1.86656 D1 1.25664 -0.00800 0.00000 0.00000 -0.00000 1.25664 D2 -1.97671 -0.00491 0.00179 -0.00029 0.00149 -1.97523 D3 -0.00543 0.00159 0.00021 -0.00211 -0.00189 -0.00732 D4 2.11587 0.00159 0.00018 -0.00237 -0.00218 2.11368 D5 -2.12757 0.00160 0.00012 -0.00223 -0.00210 -2.12968 D6 -3.05006 -0.00161 -0.00162 -0.00173 -0.00335 -3.05342 D7 -0.92877 -0.00161 -0.00165 -0.00199 -0.00364 -0.93241 D8 1.11098 -0.00161 -0.00171 -0.00185 -0.00357 1.10742 D9 2.85726 0.00000 -0.00116 0.00049 -0.00067 2.85659 D10 -0.31774 -0.00001 -0.00133 0.00050 -0.00082 -0.31856 D11 3.11688 -0.00003 -0.00033 -0.00041 -0.00074 3.11613 D12 -0.01026 -0.00003 -0.00020 -0.00051 -0.00072 -0.01097 D13 0.01176 -0.00002 -0.00015 -0.00042 -0.00057 0.01118 D14 -3.11538 -0.00001 -0.00003 -0.00052 -0.00055 -3.11593 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007067 0.001800 NO RMS Displacement 0.002149 0.001200 NO Predicted change in Energy=-6.253414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.250358 -0.637290 -0.076197 2 6 0 -0.046012 -0.397494 1.075381 3 8 0 1.167677 -0.710249 1.682965 4 6 0 2.264070 0.051882 1.342004 5 6 0 3.364431 0.051834 2.077023 6 1 0 4.211708 0.644544 1.763892 7 1 0 3.445981 -0.537799 2.980528 8 1 0 2.156732 0.612463 0.419653 9 6 0 -1.040363 0.133412 2.063878 10 1 0 -2.004270 0.285840 1.584653 11 1 0 -1.135318 -0.570231 2.893576 12 1 0 -0.672737 1.073088 2.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193898 0.000000 3 O 2.260708 1.392844 0.000000 4 C 2.967929 2.368439 1.378106 0.000000 5 C 4.263561 3.582779 2.358342 1.323271 0.000000 6 H 4.993902 4.437124 3.332887 2.079070 1.080386 7 H 4.797540 3.980363 2.627561 2.104614 1.081961 8 H 2.757142 2.510393 2.079364 1.084667 2.125962 9 C 2.407906 1.499240 2.394221 3.383345 4.405569 10 H 2.585885 2.135668 3.326125 4.281628 5.396308 11 H 3.099550 2.126561 2.605565 3.788171 4.615351 12 H 3.107485 2.130384 2.684857 3.312248 4.184137 6 7 8 9 10 6 H 0.000000 7 H 1.861310 0.000000 8 H 2.455796 3.089230 0.000000 9 C 5.285404 4.627964 3.626897 0.000000 10 H 6.228898 5.686131 4.333341 1.087202 0.000000 11 H 5.598442 4.582239 4.284467 1.092030 1.789194 12 H 4.955750 4.450361 3.532426 1.092851 1.789101 11 12 11 H 0.000000 12 H 1.755716 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3475677 2.2346954 1.8953182 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4292523730 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.24D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000355 -0.001426 -0.000142 Rot= 1.000000 0.000108 0.000035 -0.000045 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559711982 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002418961 0.006044642 -0.001648821 2 6 -0.002961489 -0.010386458 0.000509559 3 8 -0.000613099 0.007855611 0.005283523 4 6 0.001165033 -0.003546637 -0.004121017 5 6 0.000009460 0.000014918 -0.000006486 6 1 -0.000006698 -0.000002952 -0.000005970 7 1 -0.000011020 -0.000004173 0.000001402 8 1 -0.000004860 0.000007682 -0.000016159 9 6 0.000008391 0.000016956 0.000008200 10 1 -0.000001530 0.000012797 -0.000001664 11 1 0.000005161 -0.000009938 -0.000003511 12 1 -0.000008311 -0.000002450 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.010386458 RMS 0.002803464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007938941 RMS 0.001580124 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.73D-07 DEPred=-6.25D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.60D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00137 0.00488 0.02719 0.03177 0.03897 Eigenvalues --- 0.04605 0.06013 0.06821 0.11471 0.12450 Eigenvalues --- 0.14367 0.14746 0.15618 0.16086 0.18820 Eigenvalues --- 0.20667 0.22002 0.26615 0.33230 0.34044 Eigenvalues --- 0.34881 0.35553 0.35686 0.35961 0.35977 Eigenvalues --- 0.37089 0.45315 0.61654 0.942091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.15300699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87208 -0.87208 Iteration 1 RMS(Cart)= 0.00183514 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 -0.00004 -0.00022 0.00017 -0.00005 2.25609 R2 2.63209 -0.00001 0.00012 -0.00006 0.00006 2.63215 R3 2.83315 0.00001 -0.00002 0.00002 -0.00000 2.83315 R4 2.60424 -0.00001 0.00008 -0.00007 0.00001 2.60425 R5 2.50062 -0.00001 -0.00018 0.00016 -0.00002 2.50060 R6 2.04972 0.00002 0.00012 -0.00007 0.00005 2.04978 R7 2.04163 -0.00000 -0.00003 0.00001 -0.00001 2.04162 R8 2.04461 0.00000 0.00005 -0.00004 0.00001 2.04462 R9 2.05451 0.00000 0.00003 -0.00002 0.00001 2.05453 R10 2.06364 0.00000 0.00007 -0.00002 0.00005 2.06369 R11 2.06519 -0.00000 -0.00004 -0.00001 -0.00005 2.06514 A1 2.12328 -0.00022 -0.00063 0.00057 -0.00005 2.12322 A2 2.20628 0.00042 0.00082 -0.00070 0.00012 2.20639 A3 1.94962 0.00007 -0.00008 0.00003 -0.00005 1.94957 A4 2.05008 -0.00005 -0.00079 0.00052 -0.00027 2.04980 A5 2.12247 0.00001 0.00018 -0.00012 0.00005 2.12252 A6 2.00146 -0.00001 -0.00019 0.00012 -0.00007 2.00139 A7 2.15873 -0.00000 0.00001 0.00001 0.00002 2.15875 A8 2.08417 -0.00000 0.00005 -0.00006 -0.00000 2.08417 A9 2.12532 -0.00001 -0.00003 -0.00004 -0.00007 2.12524 A10 2.07361 0.00001 -0.00002 0.00010 0.00007 2.07368 A11 1.92521 0.00001 0.00015 -0.00010 0.00006 1.92527 A12 1.90757 -0.00002 -0.00019 -0.00008 -0.00027 1.90730 A13 1.91199 0.00001 0.00032 -0.00010 0.00022 1.91221 A14 1.92639 0.00001 -0.00018 0.00005 -0.00013 1.92626 A15 1.92516 -0.00001 -0.00010 0.00020 0.00010 1.92526 A16 1.86656 0.00000 -0.00001 0.00002 0.00001 1.86657 D1 1.25664 -0.00794 -0.00000 0.00000 -0.00000 1.25664 D2 -1.97523 -0.00494 0.00130 -0.00117 0.00013 -1.97510 D3 -0.00732 0.00156 -0.00165 -0.00087 -0.00252 -0.00984 D4 2.11368 0.00156 -0.00190 -0.00091 -0.00282 2.11087 D5 -2.12968 0.00156 -0.00183 -0.00099 -0.00283 -2.13250 D6 -3.05342 -0.00157 -0.00292 0.00027 -0.00265 -3.05607 D7 -0.93241 -0.00157 -0.00318 0.00023 -0.00295 -0.93536 D8 1.10742 -0.00157 -0.00311 0.00015 -0.00296 1.10446 D9 2.85659 -0.00001 -0.00058 -0.00079 -0.00137 2.85522 D10 -0.31856 -0.00001 -0.00072 -0.00075 -0.00147 -0.32002 D11 3.11613 -0.00000 -0.00065 0.00039 -0.00026 3.11588 D12 -0.01097 -0.00000 -0.00063 0.00047 -0.00015 -0.01113 D13 0.01118 -0.00000 -0.00050 0.00035 -0.00015 0.01103 D14 -3.11593 -0.00000 -0.00048 0.00043 -0.00005 -3.11598 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005319 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-7.795274D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.250438 -0.637435 -0.076146 2 6 0 -0.045992 -0.397730 1.075405 3 8 0 1.167729 -0.710751 1.682858 4 6 0 2.264015 0.051408 1.341594 5 6 0 3.364043 0.052600 2.077092 6 1 0 4.211304 0.645104 1.763554 7 1 0 3.445300 -0.535922 2.981354 8 1 0 2.156877 0.610860 0.418503 9 6 0 -1.040032 0.133459 2.064062 10 1 0 -2.003298 0.288655 1.584422 11 1 0 -1.137052 -0.571757 2.892220 12 1 0 -0.670915 1.071508 2.486058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193870 0.000000 3 O 2.260679 1.392874 0.000000 4 C 2.967654 2.368273 1.378111 0.000000 5 C 4.263456 3.582529 2.358372 1.323261 0.000000 6 H 4.993651 4.436849 3.332897 2.079053 1.080379 7 H 4.797613 3.980057 2.627543 2.104567 1.081966 8 H 2.756462 2.510260 2.079342 1.084694 2.125987 9 C 2.407951 1.499240 2.394204 3.383108 4.404836 10 H 2.586048 2.135713 3.326246 4.280796 5.395071 11 H 3.098645 2.126386 2.606510 3.789464 4.616721 12 H 3.108404 2.130524 2.683690 3.311226 4.181664 6 7 8 9 10 6 H 0.000000 7 H 1.861350 0.000000 8 H 2.455811 3.089231 0.000000 9 C 5.284753 4.626845 3.627120 0.000000 10 H 6.227393 5.684941 4.332463 1.087208 0.000000 11 H 5.599960 4.583358 4.285770 1.092057 1.789141 12 H 4.953777 4.446614 3.533184 1.092824 1.789148 11 12 11 H 0.000000 12 H 1.755725 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3455250 2.2351271 1.8955584 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4336002343 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.24D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000134 -0.000424 -0.000017 Rot= 1.000000 0.000034 -0.000017 -0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559712061 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002395455 0.006028863 -0.001678781 2 6 -0.002938500 -0.010347213 0.000537348 3 8 -0.000614361 0.007849354 0.005284670 4 6 0.001158912 -0.003534470 -0.004144488 5 6 0.000006067 0.000001934 0.000003180 6 1 -0.000002385 0.000000647 -0.000002078 7 1 -0.000003405 -0.000001598 -0.000000799 8 1 0.000000633 0.000001237 -0.000001605 9 6 -0.000003541 0.000001411 0.000006831 10 1 0.000000751 0.000000996 -0.000001228 11 1 0.000001693 -0.000001276 -0.000001585 12 1 -0.000001319 0.000000116 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.010347213 RMS 0.002797926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007923977 RMS 0.001577126 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.89D-08 DEPred=-7.80D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.15D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00144 0.00472 0.02719 0.03180 0.03856 Eigenvalues --- 0.04613 0.06010 0.06820 0.11454 0.12444 Eigenvalues --- 0.14036 0.14794 0.15500 0.15990 0.18712 Eigenvalues --- 0.20582 0.21611 0.26383 0.33125 0.34032 Eigenvalues --- 0.34876 0.35503 0.35684 0.35922 0.36004 Eigenvalues --- 0.37328 0.45070 0.61647 0.940181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.02819758D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97957 0.01749 0.00293 Iteration 1 RMS(Cart)= 0.00010000 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25609 -0.00000 0.00000 -0.00001 -0.00001 2.25608 R2 2.63215 0.00000 -0.00000 0.00001 0.00001 2.63216 R3 2.83315 0.00000 0.00000 0.00001 0.00001 2.83317 R4 2.60425 -0.00000 -0.00000 -0.00000 -0.00000 2.60425 R5 2.50060 0.00000 0.00000 -0.00000 -0.00000 2.50060 R6 2.04978 0.00000 -0.00000 0.00001 0.00001 2.04978 R7 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R8 2.04462 -0.00000 -0.00000 0.00000 -0.00000 2.04462 R9 2.05453 -0.00000 -0.00000 0.00000 0.00000 2.05453 R10 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R11 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A1 2.12322 -0.00020 0.00000 -0.00000 0.00000 2.12322 A2 2.20639 0.00040 -0.00001 0.00001 0.00001 2.20640 A3 1.94957 0.00007 0.00000 -0.00001 -0.00001 1.94956 A4 2.04980 -0.00001 0.00001 -0.00005 -0.00005 2.04976 A5 2.12252 0.00000 -0.00000 0.00001 0.00001 2.12253 A6 2.00139 -0.00000 0.00000 -0.00001 -0.00000 2.00138 A7 2.15875 -0.00000 -0.00000 -0.00001 -0.00001 2.15874 A8 2.08417 -0.00000 -0.00000 -0.00001 -0.00001 2.08415 A9 2.12524 -0.00000 0.00000 -0.00002 -0.00002 2.12523 A10 2.07368 0.00000 -0.00000 0.00003 0.00003 2.07371 A11 1.92527 -0.00000 -0.00000 -0.00000 -0.00001 1.92527 A12 1.90730 -0.00000 0.00001 -0.00002 -0.00002 1.90728 A13 1.91221 0.00000 -0.00001 0.00001 0.00000 1.91222 A14 1.92626 0.00000 0.00000 0.00001 0.00002 1.92628 A15 1.92526 -0.00000 -0.00000 -0.00001 -0.00002 1.92524 A16 1.86657 0.00000 -0.00000 0.00002 0.00002 1.86659 D1 1.25664 -0.00792 0.00000 0.00000 -0.00000 1.25664 D2 -1.97510 -0.00495 -0.00001 -0.00001 -0.00002 -1.97511 D3 -0.00984 0.00156 0.00006 0.00003 0.00008 -0.00976 D4 2.11087 0.00156 0.00006 0.00003 0.00009 2.11096 D5 -2.13250 0.00156 0.00006 0.00004 0.00011 -2.13240 D6 -3.05607 -0.00156 0.00006 0.00004 0.00010 -3.05596 D7 -0.93536 -0.00156 0.00007 0.00004 0.00011 -0.93525 D8 1.10446 -0.00155 0.00007 0.00005 0.00012 1.10458 D9 2.85522 -0.00000 0.00003 -0.00020 -0.00017 2.85504 D10 -0.32002 -0.00000 0.00003 -0.00021 -0.00017 -0.32020 D11 3.11588 0.00000 0.00001 -0.00002 -0.00002 3.11586 D12 -0.01113 0.00000 0.00001 -0.00001 -0.00000 -0.01113 D13 0.01103 -0.00000 0.00000 -0.00002 -0.00002 0.01102 D14 -3.11598 0.00000 0.00000 -0.00000 -0.00000 -3.11598 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.139323D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4992 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3781 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3233 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0847 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.6518 -DE/DX = -0.0002 ! ! A2 A(1,2,9) 126.4171 -DE/DX = 0.0004 ! ! A3 A(3,2,9) 111.7022 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.4451 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.6116 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.6711 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.6872 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4139 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7676 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8133 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3099 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.2803 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.5617 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.3666 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.3092 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9465 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.0 -DE/DX = -0.0079 ! ! D2 D(9,2,3,4) -113.1647 -DE/DX = -0.0049 ! ! D3 D(1,2,9,10) -0.5639 -DE/DX = 0.0016 ! ! D4 D(1,2,9,11) 120.9438 -DE/DX = 0.0016 ! ! D5 D(1,2,9,12) -122.1834 -DE/DX = 0.0016 ! ! D6 D(3,2,9,10) -175.0996 -DE/DX = -0.0016 ! ! D7 D(3,2,9,11) -53.592 -DE/DX = -0.0016 ! ! D8 D(3,2,9,12) 63.2809 -DE/DX = -0.0016 ! ! D9 D(2,3,4,5) 163.5918 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -18.3359 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 178.5267 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.6376 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.632 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.5323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02665302 RMS(Int)= 0.01013691 Iteration 2 RMS(Cart)= 0.00046399 RMS(Int)= 0.01013017 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.01013017 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01013017 Iteration 1 RMS(Cart)= 0.01024407 RMS(Int)= 0.00387851 Iteration 2 RMS(Cart)= 0.00392613 RMS(Int)= 0.00431161 Iteration 3 RMS(Cart)= 0.00150174 RMS(Int)= 0.00467190 Iteration 4 RMS(Cart)= 0.00057400 RMS(Int)= 0.00483100 Iteration 5 RMS(Cart)= 0.00021933 RMS(Int)= 0.00489452 Iteration 6 RMS(Cart)= 0.00008380 RMS(Int)= 0.00491917 Iteration 7 RMS(Cart)= 0.00003202 RMS(Int)= 0.00492865 Iteration 8 RMS(Cart)= 0.00001223 RMS(Int)= 0.00493227 Iteration 9 RMS(Cart)= 0.00000467 RMS(Int)= 0.00493366 Iteration 10 RMS(Cart)= 0.00000179 RMS(Int)= 0.00493419 Iteration 11 RMS(Cart)= 0.00000068 RMS(Int)= 0.00493439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.289684 -0.694445 -0.074829 2 6 0 -0.047600 -0.410925 1.059442 3 8 0 1.170712 -0.731883 1.653443 4 6 0 2.254659 0.062881 1.348874 5 6 0 3.354071 0.048260 2.085158 6 1 0 4.191765 0.668236 1.800160 7 1 0 3.444325 -0.579719 2.961688 8 1 0 2.138998 0.662262 0.452163 9 6 0 -1.020301 0.142470 2.057148 10 1 0 -1.994346 0.284823 1.595592 11 1 0 -1.097464 -0.542849 2.903933 12 1 0 -0.643593 1.090889 2.448206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193968 0.000000 3 O 2.262981 1.392888 0.000000 4 C 3.012334 2.368261 1.378170 0.000000 5 C 4.300478 3.582501 2.358402 1.323267 0.000000 6 H 5.045382 4.436831 3.332960 2.079062 1.080428 7 H 4.814190 3.980022 2.627542 2.104616 1.082039 8 H 2.831408 2.510325 2.079493 1.084769 2.126046 9 C 2.404070 1.499269 2.393325 3.351618 4.375476 10 H 2.579757 2.135730 3.324851 4.261945 5.375984 11 H 3.090067 2.126444 2.596937 3.744575 4.564643 12 H 3.111009 2.130568 2.691812 3.265761 4.147312 6 7 8 9 10 6 H 0.000000 7 H 1.861506 0.000000 8 H 2.455807 3.089354 0.000000 9 C 5.244817 4.612226 3.581526 0.000000 10 H 6.201357 5.673870 4.305162 1.087227 0.000000 11 H 5.537236 4.542306 4.235345 1.092090 1.789189 12 H 4.896865 4.445859 3.451191 1.092856 1.789198 11 12 11 H 0.000000 12 H 1.755786 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3363338 2.2287830 1.8966859 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3652550029 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.013864 -0.052196 -0.012265 Rot= 0.999985 0.005449 -0.000533 -0.000454 Ang= 0.63 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558362207 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004335499 0.006823580 -0.001675914 2 6 -0.006951342 -0.013946954 0.002349089 3 8 0.001175243 0.007594218 0.002880306 4 6 0.000794385 -0.003142216 -0.003156131 5 6 0.000254930 0.000288840 -0.000125443 6 1 0.000045791 -0.000135868 -0.000043978 7 1 -0.000073613 0.000080743 -0.000022095 8 1 0.000241455 0.000104231 0.000001035 9 6 0.000176371 0.002067173 -0.000304909 10 1 0.000024462 0.000220974 0.000016508 11 1 0.000255334 -0.000115644 -0.000258177 12 1 -0.000278515 0.000160924 0.000339711 ------------------------------------------------------------------- Cartesian Forces: Max 0.013946954 RMS 0.003372347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007962289 RMS 0.001728505 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.00472 0.02719 0.03179 0.03857 Eigenvalues --- 0.04613 0.06010 0.06820 0.11453 0.12442 Eigenvalues --- 0.14029 0.14793 0.15500 0.15991 0.18704 Eigenvalues --- 0.20581 0.21599 0.26362 0.33103 0.34026 Eigenvalues --- 0.34874 0.35501 0.35674 0.35919 0.35998 Eigenvalues --- 0.37307 0.45068 0.61647 0.940181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.61790216D-04 EMin= 1.44433246D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02561564 RMS(Int)= 0.00037499 Iteration 2 RMS(Cart)= 0.00051626 RMS(Int)= 0.00009652 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009652 Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00001383 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00001667 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00001725 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25627 -0.00091 0.00000 -0.00180 -0.00180 2.25447 R2 2.63218 0.00083 0.00000 0.00456 0.00456 2.63674 R3 2.83321 0.00061 0.00000 0.00053 0.00053 2.83374 R4 2.60436 0.00012 0.00000 -0.00172 -0.00172 2.60264 R5 2.50061 0.00008 0.00000 0.00044 0.00044 2.50106 R6 2.04992 0.00003 0.00000 0.00073 0.00073 2.05065 R7 2.04171 -0.00003 0.00000 -0.00019 -0.00019 2.04153 R8 2.04476 -0.00007 0.00000 -0.00014 -0.00014 2.04461 R9 2.05456 0.00000 0.00000 0.00005 0.00005 2.05461 R10 2.06375 -0.00015 0.00000 0.00011 0.00011 2.06386 R11 2.06520 0.00017 0.00000 -0.00015 -0.00015 2.06505 A1 2.12675 -0.00243 0.00000 -0.00651 -0.00686 2.11990 A2 2.19974 0.00163 0.00000 0.00671 0.00640 2.20614 A3 1.94844 0.00142 0.00000 0.00546 0.00514 1.95358 A4 2.04970 0.00068 0.00000 -0.00176 -0.00176 2.04794 A5 2.12248 0.00033 0.00000 0.00254 0.00254 2.12502 A6 2.00145 0.00010 0.00000 0.00086 0.00086 2.00231 A7 2.15873 -0.00043 0.00000 -0.00352 -0.00352 2.15521 A8 2.08410 0.00008 0.00000 -0.00024 -0.00024 2.08386 A9 2.12521 -0.00008 0.00000 -0.00087 -0.00087 2.12434 A10 2.07378 0.00001 0.00000 0.00107 0.00107 2.07484 A11 1.92524 0.00011 0.00000 0.00080 0.00080 1.92603 A12 1.90731 -0.00065 0.00000 -0.00232 -0.00232 1.90500 A13 1.91220 0.00071 0.00000 0.00109 0.00109 1.91329 A14 1.92627 0.00020 0.00000 0.00006 0.00006 1.92632 A15 1.92527 -0.00031 0.00000 0.00029 0.00029 1.92556 A16 1.86658 -0.00006 0.00000 0.00004 0.00004 1.86662 D1 1.36136 -0.00796 0.00000 0.00000 0.00000 1.36136 D2 -1.91009 -0.00296 0.00000 0.04491 0.04468 -1.86541 D3 -0.03028 0.00245 0.00000 0.00667 0.00675 -0.02353 D4 2.09043 0.00235 0.00000 0.00574 0.00583 2.09625 D5 -2.15293 0.00231 0.00000 0.00508 0.00516 -2.14776 D6 -3.03543 -0.00244 0.00000 -0.03932 -0.03940 -3.07483 D7 -0.91473 -0.00254 0.00000 -0.04024 -0.04032 -0.95505 D8 1.12510 -0.00258 0.00000 -0.04090 -0.04099 1.08412 D9 2.85503 -0.00001 0.00000 -0.02573 -0.02572 2.82931 D10 -0.32021 -0.00012 0.00000 -0.02934 -0.02934 -0.34955 D11 3.11586 -0.00018 0.00000 -0.00813 -0.00813 3.10773 D12 -0.01113 -0.00011 0.00000 -0.00470 -0.00470 -0.01583 D13 0.01102 -0.00008 0.00000 -0.00429 -0.00429 0.00672 D14 -3.11598 -0.00001 0.00000 -0.00086 -0.00086 -3.11684 Item Value Threshold Converged? Maximum Force 0.002133 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.079410 0.001800 NO RMS Displacement 0.025631 0.001200 NO Predicted change in Energy=-1.335666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.291206 -0.695418 -0.079832 2 6 0 -0.052375 -0.433926 1.059408 3 8 0 1.174853 -0.757647 1.639051 4 6 0 2.246921 0.055789 1.346077 5 6 0 3.342227 0.059151 2.089010 6 1 0 4.172828 0.689446 1.806271 7 1 0 3.436189 -0.566672 2.966598 8 1 0 2.130436 0.654504 0.448562 9 6 0 -1.008976 0.143926 2.059234 10 1 0 -1.976418 0.323806 1.596825 11 1 0 -1.111365 -0.547676 2.898272 12 1 0 -0.601571 1.074716 2.461499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193016 0.000000 3 O 2.260035 1.395303 0.000000 4 C 3.006595 2.368283 1.377259 0.000000 5 C 4.298265 3.581414 2.359477 1.323502 0.000000 6 H 5.040122 4.435325 3.333151 2.079042 1.080330 7 H 4.815681 3.978074 2.629162 2.104259 1.081963 8 H 2.822382 2.514454 2.079561 1.085155 2.124606 9 C 2.407342 1.499549 2.399686 3.334250 4.352130 10 H 2.586492 2.136566 3.331941 4.239257 5.347922 11 H 3.092507 2.125046 2.618495 3.748542 4.567015 12 H 3.112565 2.131542 2.681353 3.224326 4.089457 6 7 8 9 10 6 H 0.000000 7 H 1.861942 0.000000 8 H 2.452745 3.088165 0.000000 9 C 5.216576 4.592140 3.565229 0.000000 10 H 6.163667 5.653808 4.277163 1.087255 0.000000 11 H 5.535850 4.548107 4.237404 1.092146 1.789292 12 H 4.834526 4.387799 3.419408 1.092779 1.789338 11 12 11 H 0.000000 12 H 1.755796 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2613461 2.2391836 1.9052405 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4364603470 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.32D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002984 -0.010257 -0.004090 Rot= 1.000000 -0.000615 -0.000092 -0.000652 Ang= -0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558498180 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002115601 0.004727411 -0.001631159 2 6 -0.002636066 -0.008122015 0.000894697 3 8 -0.000655717 0.005877473 0.004241883 4 6 0.001078845 -0.002383085 -0.003576406 5 6 -0.000141564 -0.000073326 -0.000056018 6 1 0.000066174 -0.000019698 0.000037361 7 1 0.000062326 0.000039504 0.000028711 8 1 0.000005642 -0.000044804 0.000068427 9 6 0.000116614 -0.000021867 -0.000106768 10 1 0.000014359 -0.000027027 0.000015332 11 1 -0.000066974 0.000048607 0.000036482 12 1 0.000040758 -0.000001173 0.000047458 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122015 RMS 0.002210390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366597 RMS 0.001269671 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-04 DEPred=-1.34D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 5.9970D-01 2.8086D-01 Trust test= 1.02D+00 RLast= 9.36D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00475 0.02719 0.03181 0.03734 Eigenvalues --- 0.04597 0.06018 0.06812 0.11453 0.12468 Eigenvalues --- 0.14108 0.14834 0.15507 0.16090 0.18722 Eigenvalues --- 0.20575 0.21579 0.26269 0.33186 0.34011 Eigenvalues --- 0.34884 0.35525 0.35637 0.35909 0.36002 Eigenvalues --- 0.37339 0.45021 0.61645 0.940681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.07149006D-06 EMin= 1.43822262D-03 Quartic linear search produced a step of 0.03813. Iteration 1 RMS(Cart)= 0.00246449 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25447 0.00010 -0.00007 0.00027 0.00020 2.25467 R2 2.63674 -0.00011 0.00017 -0.00052 -0.00035 2.63639 R3 2.83374 -0.00007 0.00002 -0.00035 -0.00033 2.83341 R4 2.60264 0.00011 -0.00007 0.00025 0.00018 2.60282 R5 2.50106 -0.00001 0.00002 -0.00001 0.00001 2.50107 R6 2.05065 -0.00008 0.00003 -0.00027 -0.00024 2.05040 R7 2.04153 0.00003 -0.00001 0.00010 0.00009 2.04162 R8 2.04461 0.00001 -0.00001 0.00000 -0.00000 2.04461 R9 2.05461 -0.00002 0.00000 -0.00008 -0.00008 2.05454 R10 2.06386 0.00000 0.00000 0.00005 0.00006 2.06391 R11 2.06505 0.00003 -0.00001 0.00007 0.00006 2.06511 A1 2.11990 -0.00036 -0.00026 -0.00038 -0.00065 2.11925 A2 2.20614 0.00047 0.00024 0.00023 0.00047 2.20661 A3 1.95358 0.00010 0.00020 0.00014 0.00032 1.95390 A4 2.04794 0.00016 -0.00007 0.00067 0.00060 2.04854 A5 2.12502 -0.00007 0.00010 -0.00043 -0.00033 2.12469 A6 2.00231 0.00003 0.00003 0.00012 0.00015 2.00246 A7 2.15521 0.00004 -0.00013 0.00030 0.00016 2.15537 A8 2.08386 0.00004 -0.00001 0.00022 0.00021 2.08407 A9 2.12434 0.00006 -0.00003 0.00043 0.00040 2.12474 A10 2.07484 -0.00010 0.00004 -0.00065 -0.00061 2.07423 A11 1.92603 -0.00002 0.00003 -0.00015 -0.00012 1.92592 A12 1.90500 0.00013 -0.00009 0.00080 0.00071 1.90571 A13 1.91329 -0.00002 0.00004 -0.00012 -0.00008 1.91322 A14 1.92632 -0.00006 0.00000 -0.00056 -0.00056 1.92576 A15 1.92556 0.00003 0.00001 0.00051 0.00052 1.92608 A16 1.86662 -0.00006 0.00000 -0.00049 -0.00049 1.86613 D1 1.36136 -0.00637 0.00000 0.00000 -0.00000 1.36136 D2 -1.86541 -0.00389 0.00170 -0.00005 0.00165 -1.86377 D3 -0.02353 0.00128 0.00026 -0.00394 -0.00368 -0.02720 D4 2.09625 0.00128 0.00022 -0.00421 -0.00398 2.09227 D5 -2.14776 0.00127 0.00020 -0.00440 -0.00420 -2.15197 D6 -3.07483 -0.00130 -0.00150 -0.00385 -0.00536 -3.08019 D7 -0.95505 -0.00130 -0.00154 -0.00412 -0.00566 -0.96072 D8 1.08412 -0.00130 -0.00156 -0.00432 -0.00589 1.07823 D9 2.82931 0.00002 -0.00098 0.00264 0.00166 2.83097 D10 -0.34955 -0.00000 -0.00112 0.00231 0.00119 -0.34836 D11 3.10773 -0.00003 -0.00031 -0.00013 -0.00044 3.10729 D12 -0.01583 -0.00003 -0.00018 -0.00052 -0.00070 -0.01653 D13 0.00672 -0.00000 -0.00016 0.00023 0.00007 0.00680 D14 -3.11684 -0.00000 -0.00003 -0.00016 -0.00019 -3.11703 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008120 0.001800 NO RMS Displacement 0.002465 0.001200 NO Predicted change in Energy=-8.224739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.290774 -0.698150 -0.079057 2 6 0 -0.052599 -0.435443 1.060150 3 8 0 1.175009 -0.757394 1.639527 4 6 0 2.246609 0.056719 1.346266 5 6 0 3.342433 0.059479 2.088447 6 1 0 4.173061 0.689828 1.805717 7 1 0 3.437243 -0.566598 2.965760 8 1 0 2.129441 0.655852 0.449274 9 6 0 -1.009019 0.143912 2.059018 10 1 0 -1.975049 0.327289 1.595129 11 1 0 -1.115662 -0.548160 2.897176 12 1 0 -0.599151 1.072665 2.463570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193120 0.000000 3 O 2.259550 1.395117 0.000000 4 C 3.006607 2.368637 1.377355 0.000000 5 C 4.297938 3.581701 2.359350 1.323507 0.000000 6 H 5.040306 4.436023 3.333224 2.079216 1.080380 7 H 4.815219 3.978385 2.629258 2.104494 1.081960 8 H 2.823101 2.515033 2.079641 1.085027 2.124593 9 C 2.407553 1.499376 2.399647 3.333877 4.352371 10 H 2.586737 2.136300 3.331873 4.237634 5.347028 11 H 3.092071 2.125435 2.621571 3.751809 4.571420 12 H 3.113813 2.131360 2.678770 3.221625 4.086973 6 7 8 9 10 6 H 0.000000 7 H 1.861648 0.000000 8 H 2.453054 3.088273 0.000000 9 C 5.216909 4.593066 3.564167 0.000000 10 H 6.162389 5.654253 4.274082 1.087214 0.000000 11 H 5.540261 4.553459 4.239406 1.092175 1.788934 12 H 4.832530 4.385414 3.417065 1.092811 1.789656 11 12 11 H 0.000000 12 H 1.755527 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2615970 2.2391422 1.9052881 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4379506357 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000095 -0.003298 0.000074 Rot= 1.000000 0.000412 -0.000017 -0.000109 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558499093 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001970990 0.004726732 -0.001478666 2 6 -0.002405094 -0.008014564 0.000604271 3 8 -0.000589526 0.005831892 0.004362339 4 6 0.001040366 -0.002528338 -0.003466057 5 6 -0.000066080 -0.000002482 -0.000044642 6 1 0.000019508 -0.000012639 0.000019861 7 1 0.000020569 0.000008508 0.000010733 8 1 -0.000011474 -0.000004984 0.000003385 9 6 0.000052278 0.000002321 -0.000030376 10 1 -0.000014089 -0.000002488 0.000011853 11 1 -0.000020850 -0.000000473 0.000004498 12 1 0.000003403 -0.000003487 0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.008014564 RMS 0.002183814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006301687 RMS 0.001254957 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.12D-07 DEPred=-8.22D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.24D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00145 0.00468 0.02716 0.03172 0.03764 Eigenvalues --- 0.04571 0.06025 0.06803 0.11480 0.12487 Eigenvalues --- 0.13762 0.14446 0.15279 0.15979 0.18825 Eigenvalues --- 0.20250 0.21240 0.25953 0.33243 0.34087 Eigenvalues --- 0.34868 0.35296 0.35700 0.35904 0.35964 Eigenvalues --- 0.36828 0.44929 0.61772 0.944371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.68750248D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37759 -0.37759 Iteration 1 RMS(Cart)= 0.00094931 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25467 -0.00002 0.00007 -0.00009 -0.00001 2.25466 R2 2.63639 -0.00003 -0.00013 0.00003 -0.00011 2.63628 R3 2.83341 -0.00002 -0.00012 0.00004 -0.00008 2.83333 R4 2.60282 0.00002 0.00007 -0.00002 0.00005 2.60287 R5 2.50107 -0.00003 0.00000 -0.00006 -0.00006 2.50101 R6 2.05040 -0.00000 -0.00009 0.00007 -0.00003 2.05038 R7 2.04162 0.00000 0.00004 -0.00002 0.00002 2.04164 R8 2.04461 0.00001 -0.00000 0.00002 0.00002 2.04462 R9 2.05454 0.00001 -0.00003 0.00005 0.00002 2.05455 R10 2.06391 0.00001 0.00002 0.00002 0.00004 2.06395 R11 2.06511 -0.00000 0.00002 -0.00005 -0.00002 2.06509 A1 2.11925 -0.00017 -0.00025 0.00017 -0.00008 2.11917 A2 2.20661 0.00032 0.00018 -0.00008 0.00010 2.20670 A3 1.95390 0.00005 0.00012 -0.00012 -0.00000 1.95389 A4 2.04854 0.00005 0.00023 0.00002 0.00025 2.04879 A5 2.12469 -0.00001 -0.00012 0.00005 -0.00008 2.12462 A6 2.00246 -0.00001 0.00006 -0.00011 -0.00006 2.00240 A7 2.15537 0.00002 0.00006 0.00007 0.00013 2.15550 A8 2.08407 0.00002 0.00008 0.00012 0.00020 2.08427 A9 2.12474 0.00001 0.00015 -0.00005 0.00010 2.12485 A10 2.07423 -0.00004 -0.00023 -0.00007 -0.00030 2.07394 A11 1.92592 0.00002 -0.00004 0.00015 0.00011 1.92602 A12 1.90571 0.00002 0.00027 -0.00024 0.00003 1.90574 A13 1.91322 -0.00001 -0.00003 0.00008 0.00005 1.91326 A14 1.92576 -0.00002 -0.00021 -0.00010 -0.00031 1.92545 A15 1.92608 -0.00000 0.00020 -0.00005 0.00015 1.92624 A16 1.86613 -0.00000 -0.00018 0.00016 -0.00003 1.86611 D1 1.36136 -0.00630 -0.00000 0.00000 -0.00000 1.36136 D2 -1.86377 -0.00393 0.00062 -0.00039 0.00023 -1.86353 D3 -0.02720 0.00124 -0.00139 -0.00025 -0.00164 -0.02884 D4 2.09227 0.00124 -0.00150 -0.00044 -0.00194 2.09033 D5 -2.15197 0.00124 -0.00159 -0.00034 -0.00193 -2.15390 D6 -3.08019 -0.00124 -0.00202 0.00014 -0.00188 -3.08207 D7 -0.96072 -0.00125 -0.00214 -0.00004 -0.00218 -0.96290 D8 1.07823 -0.00125 -0.00222 0.00005 -0.00217 1.07606 D9 2.83097 0.00000 0.00063 -0.00080 -0.00018 2.83079 D10 -0.34836 -0.00000 0.00045 -0.00070 -0.00025 -0.34861 D11 3.10729 -0.00001 -0.00017 -0.00003 -0.00020 3.10709 D12 -0.01653 -0.00001 -0.00027 0.00007 -0.00019 -0.01672 D13 0.00680 -0.00000 0.00003 -0.00014 -0.00012 0.00668 D14 -3.11703 -0.00000 -0.00007 -0.00004 -0.00011 -3.11714 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002797 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-6.793404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.290894 -0.698786 -0.078864 2 6 0 -0.052676 -0.435742 1.060249 3 8 0 1.175047 -0.757283 1.639473 4 6 0 2.246640 0.056825 1.346049 5 6 0 3.342334 0.059807 2.088366 6 1 0 4.173176 0.689893 1.805644 7 1 0 3.437068 -0.565865 2.965986 8 1 0 2.129484 0.655597 0.448832 9 6 0 -1.008923 0.143901 2.059052 10 1 0 -1.974557 0.328770 1.594911 11 1 0 -1.117034 -0.548832 2.896505 12 1 0 -0.598126 1.071716 2.464775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193113 0.000000 3 O 2.259444 1.395061 0.000000 4 C 3.006727 2.368789 1.377382 0.000000 5 C 4.297987 3.581716 2.359295 1.323476 0.000000 6 H 5.040607 4.436271 3.333273 2.079313 1.080388 7 H 4.815234 3.978326 2.629261 2.104532 1.081969 8 H 2.823304 2.515289 2.079616 1.085013 2.124628 9 C 2.407566 1.499333 2.399563 3.333863 4.352168 10 H 2.586913 2.136344 3.331892 4.237262 5.346510 11 H 3.091572 2.125437 2.622445 3.753004 4.572690 12 H 3.114349 2.131347 2.677780 3.220908 4.085691 6 7 8 9 10 6 H 0.000000 7 H 1.861499 0.000000 8 H 2.453323 3.088334 0.000000 9 C 5.216941 4.592726 3.564301 0.000000 10 H 6.161935 5.653840 4.273578 1.087223 0.000000 11 H 5.541727 4.554664 4.240476 1.092197 1.788765 12 H 4.831725 4.383569 3.417168 1.092798 1.789748 11 12 11 H 0.000000 12 H 1.755515 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2615752 2.2391873 1.9052808 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4392691266 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000158 -0.000734 -0.000021 Rot= 1.000000 0.000096 -0.000018 -0.000032 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558499164 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001939165 0.004715201 -0.001497335 2 6 -0.002361076 -0.007973888 0.000583438 3 8 -0.000560536 0.005808018 0.004397111 4 6 0.000988495 -0.002549166 -0.003474987 5 6 -0.000010662 0.000002853 -0.000009332 6 1 0.000002215 -0.000003196 0.000004828 7 1 0.000003459 0.000000151 0.000001777 8 1 -0.000004495 0.000001375 -0.000003518 9 6 0.000014237 -0.000000521 -0.000005356 10 1 -0.000004755 0.000000834 0.000002664 11 1 -0.000003051 -0.000001853 0.000000738 12 1 -0.000002997 0.000000191 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.007973888 RMS 0.002177325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006288569 RMS 0.001252263 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.12D-08 DEPred=-6.79D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.88D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00149 0.00463 0.02712 0.03172 0.03784 Eigenvalues --- 0.04583 0.06014 0.06800 0.11347 0.12498 Eigenvalues --- 0.12831 0.14248 0.15254 0.16060 0.18774 Eigenvalues --- 0.19629 0.21359 0.25976 0.33179 0.34095 Eigenvalues --- 0.34843 0.35325 0.35763 0.35917 0.36133 Eigenvalues --- 0.36660 0.45056 0.61611 0.947861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.59001136D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06421 -0.08788 0.02367 Iteration 1 RMS(Cart)= 0.00005640 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25466 0.00000 -0.00001 0.00001 0.00000 2.25466 R2 2.63628 -0.00000 0.00000 -0.00002 -0.00002 2.63626 R3 2.83333 -0.00000 0.00000 -0.00002 -0.00001 2.83332 R4 2.60287 -0.00000 -0.00000 -0.00000 -0.00000 2.60287 R5 2.50101 -0.00001 -0.00000 -0.00001 -0.00001 2.50099 R6 2.05038 0.00000 0.00000 0.00001 0.00001 2.05039 R7 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R8 2.04462 0.00000 0.00000 0.00000 0.00000 2.04463 R9 2.05455 0.00000 0.00000 0.00001 0.00001 2.05456 R10 2.06395 0.00000 0.00000 0.00001 0.00001 2.06396 R11 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 A1 2.11917 -0.00015 0.00001 -0.00000 0.00001 2.11918 A2 2.20670 0.00029 -0.00000 0.00001 0.00001 2.20671 A3 1.95389 0.00005 -0.00001 -0.00001 -0.00002 1.95388 A4 2.04879 0.00001 0.00000 0.00005 0.00005 2.04883 A5 2.12462 0.00000 0.00000 -0.00001 -0.00001 2.12461 A6 2.00240 -0.00000 -0.00001 -0.00002 -0.00003 2.00237 A7 2.15550 0.00000 0.00000 0.00003 0.00003 2.15554 A8 2.08427 0.00001 0.00001 0.00004 0.00004 2.08431 A9 2.12485 0.00000 -0.00000 0.00001 0.00001 2.12486 A10 2.07394 -0.00001 -0.00000 -0.00005 -0.00006 2.07388 A11 1.92602 0.00000 0.00001 0.00002 0.00003 1.92605 A12 1.90574 0.00000 -0.00001 0.00002 0.00000 1.90574 A13 1.91326 0.00000 0.00000 0.00002 0.00003 1.91329 A14 1.92545 -0.00000 -0.00001 -0.00004 -0.00005 1.92540 A15 1.92624 -0.00000 -0.00000 -0.00001 -0.00002 1.92622 A16 1.86611 -0.00000 0.00001 -0.00001 0.00000 1.86611 D1 1.36136 -0.00629 -0.00000 0.00000 -0.00000 1.36136 D2 -1.86353 -0.00394 -0.00002 -0.00000 -0.00002 -1.86356 D3 -0.02884 0.00124 -0.00002 0.00002 -0.00000 -0.02884 D4 2.09033 0.00123 -0.00003 -0.00001 -0.00004 2.09029 D5 -2.15390 0.00123 -0.00002 0.00001 -0.00002 -2.15391 D6 -3.08207 -0.00123 0.00001 0.00002 0.00002 -3.08205 D7 -0.96290 -0.00124 -0.00001 -0.00001 -0.00001 -0.96291 D8 1.07606 -0.00123 0.00000 0.00001 0.00001 1.07607 D9 2.83079 -0.00000 -0.00005 -0.00000 -0.00005 2.83074 D10 -0.34861 0.00000 -0.00004 0.00001 -0.00004 -0.34864 D11 3.10709 -0.00000 -0.00000 -0.00001 -0.00001 3.10708 D12 -0.01672 0.00000 0.00000 -0.00001 -0.00000 -0.01673 D13 0.00668 -0.00000 -0.00001 -0.00002 -0.00003 0.00665 D14 -3.11714 -0.00000 -0.00000 -0.00002 -0.00002 -3.11715 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-8.116928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1931 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4993 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3774 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3235 -DE/DX = 0.0 ! ! R6 R(4,8) 1.085 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4196 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.4348 -DE/DX = 0.0003 ! ! A3 A(3,2,9) 111.9499 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.3868 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.7315 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.7293 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.5013 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4198 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7447 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8278 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.353 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.1908 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.6219 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.3202 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.3652 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.92 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 78.0 -DE/DX = -0.0063 ! ! D2 D(9,2,3,4) -106.7725 -DE/DX = -0.0039 ! ! D3 D(1,2,9,10) -1.6526 -DE/DX = 0.0012 ! ! D4 D(1,2,9,11) 119.767 -DE/DX = 0.0012 ! ! D5 D(1,2,9,12) -123.4093 -DE/DX = 0.0012 ! ! D6 D(3,2,9,10) -176.5896 -DE/DX = -0.0012 ! ! D7 D(3,2,9,11) -55.17 -DE/DX = -0.0012 ! ! D8 D(3,2,9,12) 61.6537 -DE/DX = -0.0012 ! ! D9 D(2,3,4,5) 162.1924 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -19.9737 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 178.0232 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.9583 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.3827 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.5987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02697324 RMS(Int)= 0.01014579 Iteration 2 RMS(Cart)= 0.00045681 RMS(Int)= 0.01013899 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.01013899 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01013899 Iteration 1 RMS(Cart)= 0.01038206 RMS(Int)= 0.00388925 Iteration 2 RMS(Cart)= 0.00398598 RMS(Int)= 0.00432388 Iteration 3 RMS(Cart)= 0.00152756 RMS(Int)= 0.00468620 Iteration 4 RMS(Cart)= 0.00058503 RMS(Int)= 0.00484655 Iteration 5 RMS(Cart)= 0.00022400 RMS(Int)= 0.00491071 Iteration 6 RMS(Cart)= 0.00008576 RMS(Int)= 0.00493566 Iteration 7 RMS(Cart)= 0.00003283 RMS(Int)= 0.00494527 Iteration 8 RMS(Cart)= 0.00001257 RMS(Int)= 0.00494895 Iteration 9 RMS(Cart)= 0.00000481 RMS(Int)= 0.00495036 Iteration 10 RMS(Cart)= 0.00000184 RMS(Int)= 0.00495090 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00495111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.330774 -0.755361 -0.075218 2 6 0 -0.054319 -0.448223 1.044163 3 8 0 1.178460 -0.775884 1.609034 4 6 0 2.236673 0.068212 1.354019 5 6 0 3.332082 0.055076 2.096645 6 1 0 4.152607 0.710914 1.843740 7 1 0 3.436910 -0.608513 2.944867 8 1 0 2.109837 0.705467 0.484975 9 6 0 -0.988545 0.152852 2.051126 10 1 0 -1.965580 0.323646 1.605769 11 1 0 -1.074436 -0.519627 2.907502 12 1 0 -0.571374 1.091442 2.424355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193220 0.000000 3 O 2.261617 1.395057 0.000000 4 C 3.051684 2.368831 1.377441 0.000000 5 C 4.334780 3.581723 2.359311 1.323476 0.000000 6 H 5.092453 4.436344 3.333347 2.079350 1.080437 7 H 4.830934 3.978322 2.629269 2.104596 1.082044 8 H 2.899038 2.515405 2.079753 1.085090 2.124706 9 C 2.403924 1.499348 2.398730 3.300780 4.321973 10 H 2.581193 2.136376 3.330760 4.217529 5.327130 11 H 3.083053 2.125504 2.612896 3.704363 4.517209 12 H 3.117120 2.131396 2.685810 3.174547 4.051965 6 7 8 9 10 6 H 0.000000 7 H 1.861610 0.000000 8 H 2.453403 3.088484 0.000000 9 C 5.175509 4.578548 3.515421 0.000000 10 H 6.135049 5.643492 4.243936 1.087249 0.000000 11 H 5.474285 4.512376 4.184386 1.092239 1.788786 12 H 4.774716 4.384874 3.331526 1.092833 1.789806 11 12 11 H 0.000000 12 H 1.755576 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2690282 2.2330374 1.9055474 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3868042545 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.014147 -0.050078 -0.012056 Rot= 0.999986 0.005268 -0.000568 -0.000420 Ang= 0.61 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557442585 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003787788 0.005401609 -0.001519116 2 6 -0.006089521 -0.011531535 0.002627212 3 8 0.001040361 0.005572169 0.001699128 4 6 0.000586335 -0.002134767 -0.002405197 5 6 0.000219141 0.000264779 -0.000113632 6 1 0.000052110 -0.000131307 -0.000042917 7 1 -0.000067289 0.000073855 -0.000016809 8 1 0.000228362 0.000101152 0.000036044 9 6 0.000253772 0.002118896 -0.000345350 10 1 0.000046476 0.000222092 0.000011231 11 1 0.000242905 -0.000132979 -0.000274095 12 1 -0.000300440 0.000176035 0.000343501 ------------------------------------------------------------------- Cartesian Forces: Max 0.011531535 RMS 0.002758021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006139190 RMS 0.001403485 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.00463 0.02712 0.03172 0.03782 Eigenvalues --- 0.04583 0.06014 0.06800 0.11346 0.12495 Eigenvalues --- 0.12831 0.14246 0.15254 0.16061 0.18772 Eigenvalues --- 0.19608 0.21354 0.25958 0.33158 0.34091 Eigenvalues --- 0.34838 0.35325 0.35759 0.35915 0.36113 Eigenvalues --- 0.36650 0.45055 0.61610 0.947861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.67145040D-04 EMin= 1.49033086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02238115 RMS(Int)= 0.00030370 Iteration 2 RMS(Cart)= 0.00037620 RMS(Int)= 0.00010135 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010135 Iteration 1 RMS(Cart)= 0.00003633 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00001634 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001691 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25486 -0.00084 0.00000 -0.00140 -0.00140 2.25346 R2 2.63628 0.00060 0.00000 0.00278 0.00278 2.63905 R3 2.83336 0.00063 0.00000 0.00022 0.00022 2.83357 R4 2.60299 0.00013 0.00000 -0.00150 -0.00150 2.60148 R5 2.50101 0.00007 0.00000 0.00006 0.00006 2.50107 R6 2.05052 0.00000 0.00000 0.00067 0.00067 2.05120 R7 2.04173 -0.00003 0.00000 -0.00017 -0.00017 2.04156 R8 2.04477 -0.00007 0.00000 -0.00001 -0.00001 2.04475 R9 2.05460 -0.00001 0.00000 0.00022 0.00022 2.05482 R10 2.06403 -0.00015 0.00000 0.00024 0.00024 2.06427 R11 2.06515 0.00015 0.00000 -0.00016 -0.00016 2.06500 A1 2.12249 -0.00233 0.00000 -0.00642 -0.00678 2.11571 A2 2.20045 0.00145 0.00000 0.00621 0.00588 2.20633 A3 1.95285 0.00138 0.00000 0.00573 0.00539 1.95824 A4 2.04878 0.00068 0.00000 0.00048 0.00048 2.04925 A5 2.12456 0.00027 0.00000 0.00193 0.00193 2.12649 A6 2.00244 0.00012 0.00000 0.00034 0.00033 2.00277 A7 2.15552 -0.00039 0.00000 -0.00237 -0.00237 2.15316 A8 2.08426 0.00008 0.00000 0.00117 0.00117 2.08543 A9 2.12485 -0.00008 0.00000 -0.00008 -0.00008 2.12477 A10 2.07394 -0.00000 0.00000 -0.00114 -0.00114 2.07280 A11 1.92602 0.00009 0.00000 0.00117 0.00116 1.92719 A12 1.90577 -0.00066 0.00000 -0.00136 -0.00136 1.90441 A13 1.91328 0.00075 0.00000 0.00179 0.00179 1.91507 A14 1.92540 0.00021 0.00000 -0.00143 -0.00143 1.92396 A15 1.92625 -0.00033 0.00000 -0.00010 -0.00010 1.92615 A16 1.86610 -0.00006 0.00000 -0.00010 -0.00010 1.86600 D1 1.46608 -0.00614 0.00000 0.00000 0.00000 1.46608 D2 -1.79834 -0.00183 0.00000 0.04625 0.04602 -1.75232 D3 -0.04937 0.00212 0.00000 0.00851 0.00859 -0.04078 D4 2.06975 0.00201 0.00000 0.00658 0.00666 2.07642 D5 -2.17445 0.00198 0.00000 0.00670 0.00678 -2.16767 D6 -3.06151 -0.00210 0.00000 -0.03917 -0.03924 -3.10075 D7 -0.94239 -0.00222 0.00000 -0.04109 -0.04117 -0.98355 D8 1.09660 -0.00224 0.00000 -0.04097 -0.04105 1.05554 D9 2.83073 0.00002 0.00000 -0.01587 -0.01586 2.81486 D10 -0.34866 -0.00008 0.00000 -0.01880 -0.01880 -0.36746 D11 3.10708 -0.00017 0.00000 -0.00744 -0.00744 3.09964 D12 -0.01673 -0.00011 0.00000 -0.00437 -0.00437 -0.02110 D13 0.00665 -0.00007 0.00000 -0.00432 -0.00432 0.00233 D14 -3.11715 -0.00001 0.00000 -0.00124 -0.00124 -3.11840 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.070239 0.001800 NO RMS Displacement 0.022363 0.001200 NO Predicted change in Energy=-1.357011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.331479 -0.761865 -0.078090 2 6 0 -0.058952 -0.472169 1.046103 3 8 0 1.182808 -0.796695 1.596560 4 6 0 2.228531 0.065045 1.353613 5 6 0 3.322371 0.063111 2.098722 6 1 0 4.136138 0.728882 1.850366 7 1 0 3.434303 -0.603347 2.943773 8 1 0 2.096772 0.706954 0.488289 9 6 0 -0.978030 0.154495 2.051576 10 1 0 -1.948123 0.357302 1.604198 11 1 0 -1.088592 -0.519540 2.904054 12 1 0 -0.534205 1.077827 2.431812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192478 0.000000 3 O 2.258037 1.396527 0.000000 4 C 3.047492 2.369755 1.376646 0.000000 5 C 4.332404 3.581603 2.359908 1.323510 0.000000 6 H 5.089290 4.437132 3.333761 2.080002 1.080346 7 H 4.830932 3.977586 2.630893 2.104576 1.082038 8 H 2.893893 2.519649 2.079556 1.085446 2.123705 9 C 2.406911 1.499463 2.404375 3.282862 4.301630 10 H 2.587694 2.137396 3.336839 4.194359 5.301812 11 H 3.086279 2.124708 2.635453 3.707952 4.521575 12 H 3.118521 2.132732 2.675746 3.133840 4.001722 6 7 8 9 10 6 H 0.000000 7 H 1.860899 0.000000 8 H 2.452499 3.087925 0.000000 9 C 5.150254 4.564977 3.493348 0.000000 10 H 6.100566 5.629193 4.210544 1.087364 0.000000 11 H 5.474178 4.523846 4.181716 1.092366 1.788091 12 H 4.719317 4.340220 3.291940 1.092750 1.789767 11 12 11 H 0.000000 12 H 1.755545 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2110844 2.2419506 1.9131157 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4643625555 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002542 -0.015316 -0.003570 Rot= 1.000000 0.000281 -0.000083 -0.000732 Ang= 0.09 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557580418 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001516441 0.003304201 -0.001272244 2 6 -0.001800634 -0.005551738 0.000647104 3 8 -0.000433158 0.003715888 0.003240873 4 6 0.000525213 -0.001446162 -0.002823696 5 6 0.000191759 -0.000074551 0.000163029 6 1 -0.000022269 0.000051911 -0.000088167 7 1 -0.000072016 -0.000004268 -0.000026402 8 1 0.000097343 -0.000042200 0.000093360 9 6 -0.000196152 0.000026456 0.000102516 10 1 0.000108684 -0.000009786 -0.000052553 11 1 0.000034127 0.000040278 -0.000006709 12 1 0.000050662 -0.000010029 0.000022890 ------------------------------------------------------------------- Cartesian Forces: Max 0.005551738 RMS 0.001530560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004531085 RMS 0.000905146 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-04 DEPred=-1.36D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 5.9970D-01 2.6909D-01 Trust test= 1.02D+00 RLast= 8.97D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00464 0.02714 0.03172 0.03712 Eigenvalues --- 0.04574 0.06026 0.06792 0.11321 0.12497 Eigenvalues --- 0.12796 0.14267 0.15253 0.16101 0.18776 Eigenvalues --- 0.19780 0.21349 0.25963 0.33140 0.34065 Eigenvalues --- 0.34852 0.35336 0.35727 0.35916 0.36052 Eigenvalues --- 0.36660 0.45058 0.61599 0.948131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.97561332D-07 EMin= 1.48448544D-03 Quartic linear search produced a step of 0.03223. Iteration 1 RMS(Cart)= 0.00288511 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25346 0.00005 -0.00005 0.00012 0.00007 2.25353 R2 2.63905 -0.00004 0.00009 -0.00000 0.00009 2.63914 R3 2.83357 0.00007 0.00001 0.00013 0.00014 2.83371 R4 2.60148 0.00007 -0.00005 0.00015 0.00010 2.60159 R5 2.50107 0.00011 0.00000 0.00020 0.00020 2.50127 R6 2.05120 -0.00011 0.00002 -0.00027 -0.00025 2.05095 R7 2.04156 0.00004 -0.00001 0.00008 0.00007 2.04163 R8 2.04475 -0.00003 -0.00000 -0.00007 -0.00007 2.04468 R9 2.05482 -0.00008 0.00001 -0.00020 -0.00019 2.05463 R10 2.06427 -0.00003 0.00001 -0.00004 -0.00003 2.06424 R11 2.06500 0.00002 -0.00001 -0.00000 -0.00001 2.06499 A1 2.11571 -0.00028 -0.00022 -0.00035 -0.00058 2.11513 A2 2.20633 0.00029 0.00019 0.00013 0.00031 2.20664 A3 1.95824 0.00012 0.00017 0.00020 0.00036 1.95860 A4 2.04925 -0.00013 0.00002 -0.00073 -0.00071 2.04854 A5 2.12649 -0.00004 0.00006 -0.00015 -0.00008 2.12641 A6 2.00277 0.00011 0.00001 0.00055 0.00056 2.00333 A7 2.15316 -0.00007 -0.00008 -0.00042 -0.00050 2.15266 A8 2.08543 -0.00009 0.00004 -0.00065 -0.00061 2.08481 A9 2.12477 -0.00003 -0.00000 -0.00025 -0.00025 2.12452 A10 2.07280 0.00012 -0.00004 0.00090 0.00087 2.07367 A11 1.92719 -0.00011 0.00004 -0.00062 -0.00059 1.92660 A12 1.90441 0.00003 -0.00004 -0.00000 -0.00005 1.90436 A13 1.91507 -0.00004 0.00006 -0.00011 -0.00005 1.91501 A14 1.92396 0.00007 -0.00005 0.00045 0.00040 1.92436 A15 1.92615 0.00006 -0.00000 0.00050 0.00049 1.92664 A16 1.86600 -0.00002 -0.00000 -0.00019 -0.00020 1.86580 D1 1.46608 -0.00453 0.00000 0.00000 -0.00000 1.46608 D2 -1.75232 -0.00278 0.00148 -0.00033 0.00114 -1.75117 D3 -0.04078 0.00088 0.00028 -0.00469 -0.00441 -0.04519 D4 2.07642 0.00092 0.00021 -0.00453 -0.00431 2.07210 D5 -2.16767 0.00090 0.00022 -0.00483 -0.00461 -2.17228 D6 -3.10075 -0.00095 -0.00126 -0.00431 -0.00557 -3.10633 D7 -0.98355 -0.00091 -0.00133 -0.00415 -0.00548 -0.98903 D8 1.05554 -0.00093 -0.00132 -0.00445 -0.00577 1.04977 D9 2.81486 0.00002 -0.00051 0.00087 0.00036 2.81522 D10 -0.36746 -0.00001 -0.00061 0.00024 -0.00036 -0.36782 D11 3.09964 -0.00002 -0.00024 -0.00020 -0.00044 3.09920 D12 -0.02110 -0.00002 -0.00014 -0.00043 -0.00057 -0.02167 D13 0.00233 0.00001 -0.00014 0.00046 0.00032 0.00266 D14 -3.11840 0.00001 -0.00004 0.00023 0.00019 -3.11821 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008700 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-7.136763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.330766 -0.763352 -0.077402 2 6 0 -0.058882 -0.473309 1.046897 3 8 0 1.183026 -0.797537 1.597310 4 6 0 2.227961 0.065084 1.353801 5 6 0 3.322324 0.063826 2.098334 6 1 0 4.135305 0.730195 1.848850 7 1 0 3.434768 -0.602404 2.943445 8 1 0 2.096017 0.706685 0.488441 9 6 0 -0.977954 0.154605 2.051703 10 1 0 -1.945912 0.361905 1.602009 11 1 0 -1.092997 -0.520930 2.902374 12 1 0 -0.531349 1.075232 2.435215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192516 0.000000 3 O 2.257741 1.396572 0.000000 4 C 3.046594 2.369327 1.376700 0.000000 5 C 4.331641 3.581422 2.359993 1.323616 0.000000 6 H 5.087919 4.436525 3.333645 2.079761 1.080383 7 H 4.830183 3.977330 2.630684 2.104493 1.081998 8 H 2.893175 2.519493 2.079862 1.085314 2.123405 9 C 2.407195 1.499535 2.404763 3.282221 4.301489 10 H 2.587533 2.136964 3.336852 4.191769 5.299952 11 H 3.085260 2.124725 2.638178 3.710829 4.525867 12 H 3.119915 2.132752 2.673655 3.131078 3.998402 6 7 8 9 10 6 H 0.000000 7 H 1.861374 0.000000 8 H 2.451522 3.087558 0.000000 9 C 5.149551 4.565127 3.492546 0.000000 10 H 6.097357 5.628593 4.206672 1.087263 0.000000 11 H 5.478172 4.528683 4.183768 1.092348 1.788243 12 H 4.715987 4.336224 3.290715 1.092745 1.789987 11 12 11 H 0.000000 12 H 1.755397 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2082621 2.2424561 1.9135871 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4688175320 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000055 -0.002344 0.000333 Rot= 1.000000 0.000264 -0.000009 -0.000072 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557581233 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001403713 0.003303786 -0.001180232 2 6 -0.001669758 -0.005491835 0.000524052 3 8 -0.000456758 0.003780626 0.003258630 4 6 0.000693895 -0.001570227 -0.002658540 5 6 0.000047141 -0.000023600 0.000046416 6 1 -0.000007661 0.000013261 -0.000021799 7 1 -0.000016027 0.000000067 -0.000006460 8 1 0.000015217 -0.000010646 0.000021529 9 6 -0.000054017 0.000000106 0.000028844 10 1 0.000020922 -0.000007832 -0.000010152 11 1 0.000000584 0.000010994 -0.000003144 12 1 0.000022749 -0.000004701 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005491835 RMS 0.001515187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004476248 RMS 0.000891905 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.15D-07 DEPred=-7.14D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.26D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00146 0.00463 0.02712 0.03167 0.03735 Eigenvalues --- 0.04575 0.05975 0.06784 0.11131 0.12273 Eigenvalues --- 0.12532 0.14143 0.15271 0.15979 0.18431 Eigenvalues --- 0.19287 0.21268 0.26080 0.33136 0.33875 Eigenvalues --- 0.34859 0.35191 0.35410 0.35847 0.35918 Eigenvalues --- 0.36672 0.45055 0.61211 0.949341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24942865D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38130 -0.38130 Iteration 1 RMS(Cart)= 0.00109535 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25353 -0.00001 0.00003 -0.00003 -0.00000 2.25352 R2 2.63914 -0.00001 0.00003 -0.00003 0.00000 2.63914 R3 2.83371 0.00002 0.00005 0.00001 0.00006 2.83377 R4 2.60159 0.00002 0.00004 0.00003 0.00007 2.60166 R5 2.50127 0.00003 0.00008 -0.00001 0.00007 2.50134 R6 2.05095 -0.00003 -0.00010 0.00002 -0.00008 2.05087 R7 2.04163 0.00001 0.00003 -0.00001 0.00002 2.04165 R8 2.04468 -0.00001 -0.00003 0.00000 -0.00002 2.04466 R9 2.05463 -0.00002 -0.00007 0.00002 -0.00005 2.05458 R10 2.06424 -0.00001 -0.00001 0.00000 -0.00001 2.06423 R11 2.06499 0.00001 -0.00000 -0.00000 -0.00001 2.06498 A1 2.11513 -0.00012 -0.00022 0.00015 -0.00008 2.11505 A2 2.20664 0.00020 0.00012 -0.00011 0.00001 2.20665 A3 1.95860 0.00005 0.00014 -0.00006 0.00008 1.95868 A4 2.04854 -0.00004 -0.00027 0.00002 -0.00025 2.04829 A5 2.12641 -0.00001 -0.00003 -0.00001 -0.00004 2.12637 A6 2.00333 0.00002 0.00021 -0.00011 0.00010 2.00343 A7 2.15266 -0.00001 -0.00019 0.00012 -0.00007 2.15259 A8 2.08481 -0.00002 -0.00023 0.00003 -0.00021 2.08461 A9 2.12452 -0.00000 -0.00010 0.00004 -0.00005 2.12446 A10 2.07367 0.00003 0.00033 -0.00007 0.00026 2.07393 A11 1.92660 -0.00002 -0.00022 0.00006 -0.00016 1.92643 A12 1.90436 0.00002 -0.00002 0.00002 0.00000 1.90437 A13 1.91501 -0.00003 -0.00002 -0.00008 -0.00010 1.91492 A14 1.92436 0.00001 0.00015 -0.00013 0.00003 1.92439 A15 1.92664 0.00002 0.00019 0.00006 0.00025 1.92689 A16 1.86580 0.00000 -0.00008 0.00006 -0.00002 1.86579 D1 1.46608 -0.00448 -0.00000 0.00000 -0.00000 1.46608 D2 -1.75117 -0.00280 0.00044 -0.00029 0.00015 -1.75103 D3 -0.04519 0.00087 -0.00168 -0.00014 -0.00182 -0.04701 D4 2.07210 0.00088 -0.00164 -0.00024 -0.00188 2.07022 D5 -2.17228 0.00088 -0.00176 -0.00020 -0.00196 -2.17424 D6 -3.10633 -0.00089 -0.00213 0.00015 -0.00197 -3.10830 D7 -0.98903 -0.00088 -0.00209 0.00005 -0.00204 -0.99107 D8 1.04977 -0.00089 -0.00220 0.00009 -0.00211 1.04765 D9 2.81522 0.00000 0.00014 -0.00028 -0.00015 2.81508 D10 -0.36782 -0.00000 -0.00014 -0.00014 -0.00028 -0.36810 D11 3.09920 -0.00000 -0.00017 0.00010 -0.00007 3.09913 D12 -0.02167 -0.00000 -0.00022 0.00006 -0.00016 -0.02182 D13 0.00266 0.00000 0.00012 -0.00005 0.00007 0.00273 D14 -3.11821 -0.00000 0.00007 -0.00009 -0.00002 -3.11823 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003230 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-5.505698D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.330667 -0.763749 -0.077161 2 6 0 -0.058830 -0.473588 1.047116 3 8 0 1.183092 -0.797792 1.597518 4 6 0 2.227854 0.065021 1.353726 5 6 0 3.322273 0.064141 2.098237 6 1 0 4.135033 0.730648 1.848358 7 1 0 3.434763 -0.601791 2.943561 8 1 0 2.095876 0.706316 0.488196 9 6 0 -0.977899 0.154621 2.051791 10 1 0 -1.945114 0.363615 1.601349 11 1 0 -1.094634 -0.521608 2.901672 12 1 0 -0.530205 1.074166 2.436615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192514 0.000000 3 O 2.257692 1.396574 0.000000 4 C 3.046363 2.369184 1.376738 0.000000 5 C 4.331481 3.581322 2.360030 1.323651 0.000000 6 H 5.087565 4.436289 3.333618 2.079676 1.080394 7 H 4.830057 3.977201 2.630640 2.104482 1.081985 8 H 2.892893 2.519390 2.079931 1.085274 2.123363 9 C 2.407229 1.499569 2.404857 3.282099 4.301375 10 H 2.587428 2.136855 3.336848 4.190959 5.299241 11 H 3.084757 2.124752 2.639153 3.712034 4.527436 12 H 3.120388 2.132708 2.672769 3.130161 3.997028 6 7 8 9 10 6 H 0.000000 7 H 1.861516 0.000000 8 H 2.451284 3.087487 0.000000 9 C 5.149298 4.564976 3.492462 0.000000 10 H 6.096222 5.628199 4.205492 1.087236 0.000000 11 H 5.479693 4.530301 4.184737 1.092342 1.788233 12 H 4.714710 4.334374 3.290586 1.092741 1.790118 11 12 11 H 0.000000 12 H 1.755379 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2075147 2.2426074 1.9137177 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4701689245 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000042 -0.000656 0.000120 Rot= 1.000000 0.000076 -0.000011 -0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557581289 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001386727 0.003300699 -0.001182777 2 6 -0.001666565 -0.005489484 0.000526580 3 8 -0.000448900 0.003807006 0.003251453 4 6 0.000732299 -0.001614976 -0.002599365 5 6 -0.000000032 -0.000003115 0.000003445 6 1 -0.000000684 0.000000725 -0.000002073 7 1 -0.000000351 0.000000145 -0.000001326 8 1 -0.000000649 0.000000232 0.000000238 9 6 -0.000002253 -0.000000734 0.000003649 10 1 -0.000000442 -0.000001478 0.000000601 11 1 -0.000001757 0.000001198 -0.000000379 12 1 0.000002608 -0.000000217 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005489484 RMS 0.001514501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004466764 RMS 0.000889900 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.60D-08 DEPred=-5.51D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.87D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00148 0.00462 0.02713 0.03167 0.03671 Eigenvalues --- 0.04575 0.05985 0.06785 0.11044 0.12208 Eigenvalues --- 0.12516 0.14054 0.15239 0.15552 0.18350 Eigenvalues --- 0.19196 0.21282 0.26056 0.33111 0.33831 Eigenvalues --- 0.34845 0.35243 0.35425 0.35836 0.35920 Eigenvalues --- 0.36681 0.45072 0.61238 0.949981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.27761760D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.99884 0.00116 0.00000 Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25352 -0.00000 0.00000 -0.00000 -0.00000 2.25352 R2 2.63914 -0.00000 -0.00000 -0.00000 -0.00000 2.63914 R3 2.83377 0.00000 -0.00000 0.00001 0.00001 2.83378 R4 2.60166 0.00000 -0.00000 0.00001 0.00001 2.60166 R5 2.50134 -0.00000 -0.00000 -0.00000 -0.00000 2.50134 R6 2.05087 -0.00000 0.00000 -0.00000 -0.00000 2.05087 R7 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R8 2.04466 -0.00000 0.00000 -0.00000 -0.00000 2.04465 R9 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R10 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R11 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 A1 2.11505 -0.00009 0.00000 0.00001 0.00001 2.11506 A2 2.20665 0.00019 -0.00000 -0.00000 -0.00000 2.20664 A3 1.95868 0.00003 -0.00000 -0.00000 -0.00000 1.95867 A4 2.04829 -0.00000 0.00000 -0.00001 -0.00001 2.04828 A5 2.12637 0.00000 0.00000 0.00000 0.00000 2.12637 A6 2.00343 -0.00000 -0.00000 -0.00000 -0.00000 2.00343 A7 2.15259 0.00000 0.00000 0.00000 0.00000 2.15259 A8 2.08461 -0.00000 0.00000 -0.00002 -0.00002 2.08459 A9 2.12446 0.00000 0.00000 0.00001 0.00001 2.12447 A10 2.07393 0.00000 -0.00000 0.00001 0.00001 2.07395 A11 1.92643 -0.00000 0.00000 -0.00001 -0.00000 1.92643 A12 1.90437 0.00000 -0.00000 0.00002 0.00002 1.90439 A13 1.91492 -0.00000 0.00000 -0.00002 -0.00002 1.91490 A14 1.92439 -0.00000 -0.00000 -0.00001 -0.00001 1.92438 A15 1.92689 0.00000 -0.00000 0.00001 0.00001 1.92691 A16 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 D1 1.46608 -0.00447 0.00000 0.00000 -0.00000 1.46608 D2 -1.75103 -0.00280 -0.00000 -0.00001 -0.00001 -1.75103 D3 -0.04701 0.00088 0.00000 0.00000 0.00000 -0.04700 D4 2.07022 0.00088 0.00000 -0.00000 -0.00000 2.07022 D5 -2.17424 0.00088 0.00000 0.00000 0.00000 -2.17424 D6 -3.10830 -0.00088 0.00000 0.00001 0.00001 -3.10829 D7 -0.99107 -0.00088 0.00000 0.00000 0.00001 -0.99107 D8 1.04765 -0.00088 0.00000 0.00001 0.00001 1.04766 D9 2.81508 -0.00000 0.00000 -0.00004 -0.00004 2.81504 D10 -0.36810 -0.00000 0.00000 -0.00004 -0.00004 -0.36814 D11 3.09913 -0.00000 0.00000 -0.00001 -0.00001 3.09912 D12 -0.02182 -0.00000 0.00000 -0.00000 -0.00000 -0.02183 D13 0.00273 -0.00000 -0.00000 -0.00001 -0.00001 0.00272 D14 -3.11823 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-3.602054D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4996 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3237 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.1837 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.4316 -DE/DX = 0.0002 ! ! A3 A(3,2,9) 112.2239 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.3586 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.8318 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.7883 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.3342 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4392 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7228 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8277 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3766 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.1122 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.7167 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.2594 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4027 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9017 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 84.0 -DE/DX = -0.0045 ! ! D2 D(9,2,3,4) -100.3264 -DE/DX = -0.0028 ! ! D3 D(1,2,9,10) -2.6934 -DE/DX = 0.0009 ! ! D4 D(1,2,9,11) 118.6149 -DE/DX = 0.0009 ! ! D5 D(1,2,9,12) -124.5747 -DE/DX = 0.0009 ! ! D6 D(3,2,9,10) -178.0925 -DE/DX = -0.0009 ! ! D7 D(3,2,9,11) -56.7842 -DE/DX = -0.0009 ! ! D8 D(3,2,9,12) 60.0262 -DE/DX = -0.0009 ! ! D9 D(2,3,4,5) 161.2921 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -21.0906 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 177.5669 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.2505 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.1562 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.6612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02723286 RMS(Int)= 0.01015420 Iteration 2 RMS(Cart)= 0.00045145 RMS(Int)= 0.01014733 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.01014733 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01014733 Iteration 1 RMS(Cart)= 0.01049594 RMS(Int)= 0.00389951 Iteration 2 RMS(Cart)= 0.00403638 RMS(Int)= 0.00433562 Iteration 3 RMS(Cart)= 0.00154976 RMS(Int)= 0.00469989 Iteration 4 RMS(Cart)= 0.00059468 RMS(Int)= 0.00486145 Iteration 5 RMS(Cart)= 0.00022814 RMS(Int)= 0.00492623 Iteration 6 RMS(Cart)= 0.00008751 RMS(Int)= 0.00495147 Iteration 7 RMS(Cart)= 0.00003357 RMS(Int)= 0.00496121 Iteration 8 RMS(Cart)= 0.00001288 RMS(Int)= 0.00496495 Iteration 9 RMS(Cart)= 0.00000494 RMS(Int)= 0.00496639 Iteration 10 RMS(Cart)= 0.00000189 RMS(Int)= 0.00496694 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00496715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.370567 -0.819614 -0.070926 2 6 0 -0.060416 -0.485286 1.031060 3 8 0 1.186928 -0.814033 1.566312 4 6 0 2.217301 0.076138 1.362563 5 6 0 3.311946 0.059075 2.106558 6 1 0 4.113549 0.749636 1.887651 7 1 0 3.435742 -0.643023 2.920548 8 1 0 2.074417 0.754239 0.527256 9 6 0 -0.957172 0.163528 2.042819 10 1 0 -1.936334 0.357298 1.611745 11 1 0 -1.049437 -0.492111 2.911682 12 1 0 -0.504414 1.094152 2.393707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192620 0.000000 3 O 2.259728 1.396580 0.000000 4 C 3.091006 2.369195 1.376802 0.000000 5 C 4.367429 3.581320 2.360060 1.323657 0.000000 6 H 5.138664 4.436301 3.333681 2.079682 1.080445 7 H 4.844387 3.977206 2.630658 2.104545 1.082057 8 H 2.968633 2.519475 2.080084 1.085346 2.123423 9 C 2.403870 1.499596 2.404132 3.247717 4.270871 10 H 2.582272 2.136870 3.335993 4.170591 5.279983 11 H 3.076373 2.124840 2.629635 3.659816 4.469193 12 H 3.123272 2.132736 2.680744 3.083398 3.964649 6 7 8 9 10 6 H 0.000000 7 H 1.861665 0.000000 8 H 2.451277 3.087619 0.000000 9 C 5.106840 4.551771 3.440407 0.000000 10 H 6.068867 5.618969 4.173704 1.087258 0.000000 11 H 5.408049 4.487725 4.122782 1.092382 1.788273 12 H 4.658366 4.338222 3.201492 1.092782 1.790199 11 12 11 H 0.000000 12 H 1.755442 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2308087 2.2369216 1.9130223 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4348919421 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.48D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.014179 -0.048004 -0.011689 Rot= 0.999987 0.005100 -0.000591 -0.000375 Ang= 0.59 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556843474 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003151581 0.003927373 -0.001259622 2 6 -0.005071058 -0.009076902 0.002823983 3 8 0.000882774 0.003708762 0.000332546 4 6 0.000364590 -0.001227056 -0.001481036 5 6 0.000178528 0.000228254 -0.000103100 6 1 0.000052332 -0.000119157 -0.000040684 7 1 -0.000060372 0.000065308 -0.000015064 8 1 0.000212137 0.000089237 0.000067556 9 6 0.000317231 0.002148730 -0.000385919 10 1 0.000070025 0.000214816 0.000001937 11 1 0.000228963 -0.000147760 -0.000284443 12 1 -0.000326733 0.000188395 0.000343846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009076902 RMS 0.002153892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004212474 RMS 0.001082281 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00148 0.00462 0.02713 0.03167 0.03670 Eigenvalues --- 0.04575 0.05985 0.06785 0.11043 0.12208 Eigenvalues --- 0.12514 0.14047 0.15240 0.15556 0.18353 Eigenvalues --- 0.19176 0.21273 0.26039 0.33083 0.33825 Eigenvalues --- 0.34841 0.35236 0.35416 0.35835 0.35920 Eigenvalues --- 0.36672 0.45072 0.61238 0.949981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.69540041D-04 EMin= 1.48013418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02241232 RMS(Int)= 0.00030297 Iteration 2 RMS(Cart)= 0.00034982 RMS(Int)= 0.00010482 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010482 Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00001350 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00001563 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001618 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25372 -0.00076 0.00000 -0.00118 -0.00118 2.25254 R2 2.63915 0.00033 0.00000 0.00164 0.00164 2.64080 R3 2.83382 0.00065 0.00000 0.00092 0.00092 2.83474 R4 2.60178 0.00017 0.00000 -0.00097 -0.00097 2.60081 R5 2.50135 0.00005 0.00000 0.00025 0.00025 2.50160 R6 2.05101 -0.00002 0.00000 0.00020 0.00020 2.05121 R7 2.04175 -0.00003 0.00000 -0.00005 -0.00005 2.04170 R8 2.04479 -0.00006 0.00000 -0.00019 -0.00019 2.04460 R9 2.05462 -0.00003 0.00000 -0.00006 -0.00006 2.05456 R10 2.06430 -0.00016 0.00000 0.00003 0.00003 2.06433 R11 2.06506 0.00014 0.00000 -0.00010 -0.00010 2.06496 A1 2.11813 -0.00223 0.00000 -0.00653 -0.00690 2.11123 A2 2.20085 0.00128 0.00000 0.00540 0.00505 2.20590 A3 1.95774 0.00134 0.00000 0.00642 0.00605 1.96380 A4 2.04823 0.00069 0.00000 -0.00013 -0.00013 2.04810 A5 2.12632 0.00020 0.00000 0.00154 0.00154 2.12786 A6 2.00349 0.00014 0.00000 0.00094 0.00094 2.00443 A7 2.15258 -0.00035 0.00000 -0.00259 -0.00260 2.14998 A8 2.08454 0.00008 0.00000 -0.00007 -0.00007 2.08447 A9 2.12446 -0.00007 0.00000 -0.00002 -0.00002 2.12444 A10 2.07401 -0.00001 0.00000 0.00005 0.00004 2.07406 A11 1.92640 0.00006 0.00000 -0.00006 -0.00006 1.92634 A12 1.90442 -0.00067 0.00000 -0.00056 -0.00056 1.90385 A13 1.91488 0.00080 0.00000 0.00126 0.00126 1.91615 A14 1.92437 0.00021 0.00000 -0.00105 -0.00105 1.92332 A15 1.92694 -0.00035 0.00000 0.00054 0.00054 1.92748 A16 1.86579 -0.00006 0.00000 -0.00013 -0.00013 1.86565 D1 1.57080 -0.00421 0.00000 0.00000 0.00000 1.57080 D2 -1.68563 -0.00065 0.00000 0.04725 0.04703 -1.63859 D3 -0.06754 0.00176 0.00000 0.00779 0.00786 -0.05968 D4 2.04967 0.00163 0.00000 0.00608 0.00615 2.05583 D5 -2.19478 0.00163 0.00000 0.00631 0.00639 -2.18839 D6 -3.08775 -0.00173 0.00000 -0.04122 -0.04130 -3.12904 D7 -0.97053 -0.00186 0.00000 -0.04293 -0.04301 -1.01354 D8 1.06820 -0.00186 0.00000 -0.04269 -0.04277 1.02543 D9 2.81502 0.00006 0.00000 -0.00753 -0.00752 2.80750 D10 -0.36815 -0.00005 0.00000 -0.01055 -0.01055 -0.37870 D11 3.09912 -0.00016 0.00000 -0.00645 -0.00645 3.09267 D12 -0.02183 -0.00010 0.00000 -0.00410 -0.00409 -0.02592 D13 0.00272 -0.00006 0.00000 -0.00326 -0.00326 -0.00055 D14 -3.11823 -0.00000 0.00000 -0.00091 -0.00091 -3.11914 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.065326 0.001800 NO RMS Displacement 0.022393 0.001200 NO Predicted change in Energy=-1.364557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.369129 -0.829613 -0.071498 2 6 0 -0.064231 -0.510000 1.035630 3 8 0 1.191480 -0.832704 1.557089 4 6 0 2.208017 0.075063 1.365313 5 6 0 3.304579 0.064872 2.106845 6 1 0 4.097233 0.766933 1.892092 7 1 0 3.439570 -0.643957 2.913052 8 1 0 2.056352 0.761678 0.538413 9 6 0 -0.947875 0.165614 2.042091 10 1 0 -1.917758 0.389155 1.604583 11 1 0 -1.066852 -0.488395 2.908951 12 1 0 -0.469845 1.081354 2.398416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191993 0.000000 3 O 2.255617 1.397450 0.000000 4 C 3.086186 2.369409 1.376287 0.000000 5 C 4.363646 3.581460 2.360733 1.323790 0.000000 6 H 5.133520 4.436425 3.333836 2.079740 1.080421 7 H 4.842334 3.977346 2.632142 2.104569 1.081958 8 H 2.964314 2.522155 2.080327 1.085452 2.122166 9 C 2.406800 1.500082 2.410125 3.228913 4.254140 10 H 2.587063 2.137230 3.341041 4.144625 5.256446 11 H 3.079988 2.124864 2.654457 3.664024 4.478715 12 H 3.124487 2.134038 2.670478 3.041524 3.919761 6 7 8 9 10 6 H 0.000000 7 H 1.861583 0.000000 8 H 2.449014 3.086749 0.000000 9 C 5.083030 4.545729 3.411997 0.000000 10 H 6.033696 5.610738 4.131470 1.087225 0.000000 11 H 5.410880 4.509108 4.115403 1.092396 1.787600 12 H 4.605804 4.304077 3.153329 1.092730 1.790464 11 12 11 H 0.000000 12 H 1.755327 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1830507 2.2452400 1.9202742 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5208741906 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.44D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001479 -0.019393 -0.002280 Rot= 0.999999 0.000965 -0.000030 -0.000747 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556979970 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000838394 0.001842398 -0.000898788 2 6 -0.001029972 -0.003139503 0.000601397 3 8 -0.000289014 0.002082238 0.001865518 4 6 0.000413788 -0.000847457 -0.001532404 5 6 0.000011617 0.000041641 -0.000058912 6 1 0.000011945 -0.000021207 0.000015337 7 1 -0.000011983 -0.000014087 0.000014218 8 1 0.000010195 0.000003509 0.000002011 9 6 0.000070745 0.000041266 -0.000028858 10 1 0.000019419 0.000041023 -0.000009288 11 1 0.000024120 -0.000029128 0.000008051 12 1 -0.000069255 -0.000000691 0.000021718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139503 RMS 0.000871533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611442 RMS 0.000521925 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-04 DEPred=-1.36D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 5.9970D-01 2.7007D-01 Trust test= 1.00D+00 RLast= 9.00D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00463 0.02713 0.03166 0.03699 Eigenvalues --- 0.04571 0.05987 0.06781 0.11050 0.12210 Eigenvalues --- 0.12523 0.14055 0.15202 0.15466 0.18337 Eigenvalues --- 0.19201 0.21279 0.26006 0.33064 0.33837 Eigenvalues --- 0.34842 0.35236 0.35409 0.35836 0.35920 Eigenvalues --- 0.36675 0.45087 0.61239 0.950651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.73099739D-07 EMin= 1.47789044D-03 Quartic linear search produced a step of 0.01397. Iteration 1 RMS(Cart)= 0.00188255 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25254 0.00013 -0.00002 0.00017 0.00016 2.25270 R2 2.64080 -0.00004 0.00002 -0.00021 -0.00018 2.64062 R3 2.83474 -0.00001 0.00001 -0.00007 -0.00005 2.83469 R4 2.60081 -0.00001 -0.00001 -0.00010 -0.00011 2.60069 R5 2.50160 -0.00001 0.00000 -0.00002 -0.00001 2.50159 R6 2.05121 -0.00000 0.00000 0.00002 0.00002 2.05123 R7 2.04170 -0.00001 -0.00000 -0.00003 -0.00003 2.04167 R8 2.04460 0.00002 -0.00000 0.00006 0.00006 2.04466 R9 2.05456 -0.00000 -0.00000 0.00001 0.00001 2.05456 R10 2.06433 0.00002 0.00000 0.00010 0.00010 2.06443 R11 2.06496 -0.00002 -0.00000 -0.00011 -0.00011 2.06485 A1 2.11123 -0.00014 -0.00010 -0.00019 -0.00029 2.11094 A2 2.20590 0.00016 0.00007 0.00009 0.00015 2.20605 A3 1.96380 0.00005 0.00008 0.00006 0.00014 1.96394 A4 2.04810 0.00008 -0.00000 0.00052 0.00052 2.04862 A5 2.12786 -0.00002 0.00002 -0.00010 -0.00008 2.12778 A6 2.00443 0.00002 0.00001 0.00007 0.00008 2.00452 A7 2.14998 -0.00000 -0.00004 0.00002 -0.00001 2.14997 A8 2.08447 0.00004 -0.00000 0.00032 0.00032 2.08479 A9 2.12444 -0.00004 -0.00000 -0.00019 -0.00019 2.12425 A10 2.07406 -0.00001 0.00000 -0.00013 -0.00013 2.07393 A11 1.92634 -0.00001 -0.00000 -0.00009 -0.00009 1.92625 A12 1.90385 -0.00005 -0.00001 -0.00044 -0.00045 1.90340 A13 1.91615 0.00010 0.00002 0.00083 0.00084 1.91699 A14 1.92332 0.00003 -0.00001 -0.00003 -0.00004 1.92327 A15 1.92748 -0.00006 0.00001 -0.00020 -0.00019 1.92728 A16 1.86565 -0.00002 -0.00000 -0.00007 -0.00007 1.86558 D1 1.57080 -0.00261 0.00000 0.00000 0.00000 1.57080 D2 -1.63859 -0.00162 0.00066 -0.00055 0.00010 -1.63849 D3 -0.05968 0.00051 0.00011 -0.00323 -0.00312 -0.06280 D4 2.05583 0.00051 0.00009 -0.00360 -0.00352 2.05231 D5 -2.18839 0.00052 0.00009 -0.00347 -0.00338 -2.19177 D6 -3.12904 -0.00053 -0.00058 -0.00263 -0.00321 -3.13225 D7 -1.01354 -0.00053 -0.00060 -0.00300 -0.00360 -1.01714 D8 1.02543 -0.00052 -0.00060 -0.00287 -0.00347 1.02196 D9 2.80750 0.00002 -0.00011 0.00229 0.00218 2.80968 D10 -0.37870 0.00000 -0.00015 0.00211 0.00196 -0.37674 D11 3.09267 -0.00002 -0.00009 -0.00008 -0.00017 3.09250 D12 -0.02592 -0.00001 -0.00006 -0.00017 -0.00023 -0.02615 D13 -0.00055 0.00000 -0.00005 0.00011 0.00007 -0.00048 D14 -3.11914 0.00000 -0.00001 0.00002 0.00001 -3.11913 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005572 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy=-2.349387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.368555 -0.831763 -0.070522 2 6 0 -0.064188 -0.510539 1.036375 3 8 0 1.191598 -0.831889 1.558229 4 6 0 2.208018 0.075786 1.365829 5 6 0 3.305390 0.064890 2.106137 6 1 0 4.098198 0.766669 1.891118 7 1 0 3.440849 -0.644445 2.911861 8 1 0 2.055689 0.762825 0.539391 9 6 0 -0.948368 0.165830 2.041816 10 1 0 -1.917174 0.391111 1.602810 11 1 0 -1.069800 -0.489057 2.907743 12 1 0 -0.470114 1.080582 2.400188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192077 0.000000 3 O 2.255418 1.397354 0.000000 4 C 3.086337 2.369649 1.376227 0.000000 5 C 4.363452 3.581838 2.360621 1.323783 0.000000 6 H 5.133703 4.437038 3.333845 2.079911 1.080403 7 H 4.841617 3.977519 2.631840 2.104476 1.081987 8 H 2.965074 2.522365 2.080336 1.085462 2.122160 9 C 2.406938 1.500054 2.410136 3.229217 4.255442 10 H 2.587216 2.137143 3.340986 4.144008 5.256895 11 H 3.078840 2.124555 2.655682 3.666147 4.482379 12 H 3.125986 2.134579 2.669781 3.041694 3.920782 6 7 8 9 10 6 H 0.000000 7 H 1.861522 0.000000 8 H 2.449291 3.086696 0.000000 9 C 5.084442 4.547389 3.411458 0.000000 10 H 6.033977 5.611987 4.129488 1.087227 0.000000 11 H 5.414664 4.513327 4.116428 1.092451 1.787620 12 H 4.607296 4.305015 3.153287 1.092671 1.790297 11 12 11 H 0.000000 12 H 1.755278 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1848964 2.2447614 1.9199616 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5166403299 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.43D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000183 -0.002437 0.000296 Rot= 1.000000 0.000377 -0.000007 -0.000053 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556980234 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000803450 0.001876880 -0.000770003 2 6 -0.000953748 -0.003082571 0.000427094 3 8 -0.000291706 0.002027318 0.001929385 4 6 0.000424225 -0.000824789 -0.001575257 5 6 0.000013227 0.000009500 -0.000005587 6 1 0.000000375 -0.000001895 0.000001195 7 1 -0.000008392 -0.000006281 0.000000455 8 1 0.000005190 -0.000001578 0.000008352 9 6 0.000007742 0.000005684 -0.000015924 10 1 0.000003505 0.000009797 0.000001314 11 1 0.000006231 -0.000010890 -0.000001228 12 1 -0.000010100 -0.000001175 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082571 RMS 0.000859844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587476 RMS 0.000515750 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-07 DEPred=-2.35D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.90D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00146 0.00437 0.02713 0.03165 0.03743 Eigenvalues --- 0.04577 0.05992 0.06766 0.11035 0.12283 Eigenvalues --- 0.12527 0.13745 0.14546 0.15376 0.18136 Eigenvalues --- 0.19506 0.21272 0.25402 0.33103 0.33841 Eigenvalues --- 0.34841 0.34961 0.35440 0.35836 0.35935 Eigenvalues --- 0.36646 0.45035 0.61245 0.955191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.71903733D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32691 -0.32691 Iteration 1 RMS(Cart)= 0.00060157 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25270 0.00000 0.00005 -0.00004 0.00002 2.25271 R2 2.64062 -0.00001 -0.00006 0.00001 -0.00005 2.64056 R3 2.83469 -0.00001 -0.00002 -0.00003 -0.00005 2.83464 R4 2.60069 -0.00000 -0.00004 0.00002 -0.00001 2.60068 R5 2.50159 0.00000 -0.00000 0.00001 0.00001 2.50159 R6 2.05123 -0.00001 0.00001 -0.00003 -0.00003 2.05120 R7 2.04167 -0.00000 -0.00001 0.00000 -0.00001 2.04166 R8 2.04466 0.00000 0.00002 -0.00001 0.00001 2.04467 R9 2.05456 -0.00000 0.00000 -0.00001 -0.00000 2.05456 R10 2.06443 0.00000 0.00003 -0.00000 0.00003 2.06447 R11 2.06485 -0.00001 -0.00004 0.00000 -0.00003 2.06482 A1 2.11094 -0.00006 -0.00009 0.00004 -0.00005 2.11089 A2 2.20605 0.00010 0.00005 -0.00006 -0.00001 2.20604 A3 1.96394 0.00003 0.00005 0.00002 0.00006 1.96400 A4 2.04862 0.00000 0.00017 -0.00011 0.00006 2.04868 A5 2.12778 -0.00001 -0.00003 -0.00002 -0.00005 2.12773 A6 2.00452 0.00001 0.00003 0.00004 0.00006 2.00458 A7 2.14997 -0.00000 -0.00000 -0.00001 -0.00001 2.14995 A8 2.08479 0.00001 0.00011 -0.00004 0.00007 2.08486 A9 2.12425 -0.00001 -0.00006 -0.00004 -0.00011 2.12414 A10 2.07393 0.00001 -0.00004 0.00008 0.00004 2.07397 A11 1.92625 0.00001 -0.00003 0.00006 0.00003 1.92628 A12 1.90340 -0.00002 -0.00015 -0.00004 -0.00019 1.90321 A13 1.91699 0.00001 0.00028 -0.00010 0.00017 1.91716 A14 1.92327 0.00001 -0.00001 0.00000 -0.00001 1.92326 A15 1.92728 -0.00001 -0.00006 0.00004 -0.00002 1.92726 A16 1.86558 0.00000 -0.00002 0.00004 0.00002 1.86560 D1 1.57080 -0.00259 0.00000 0.00000 -0.00000 1.57080 D2 -1.63849 -0.00162 0.00003 -0.00006 -0.00003 -1.63852 D3 -0.06280 0.00051 -0.00102 -0.00005 -0.00107 -0.06387 D4 2.05231 0.00051 -0.00115 -0.00004 -0.00119 2.05112 D5 -2.19177 0.00051 -0.00110 -0.00007 -0.00117 -2.19294 D6 -3.13225 -0.00051 -0.00105 0.00001 -0.00104 -3.13329 D7 -1.01714 -0.00051 -0.00118 0.00002 -0.00116 -1.01830 D8 1.02196 -0.00051 -0.00113 -0.00001 -0.00115 1.02082 D9 2.80968 0.00000 0.00071 -0.00011 0.00061 2.81029 D10 -0.37674 0.00000 0.00064 -0.00002 0.00062 -0.37612 D11 3.09250 -0.00000 -0.00006 0.00009 0.00004 3.09254 D12 -0.02615 -0.00000 -0.00007 0.00008 0.00001 -0.02614 D13 -0.00048 -0.00000 0.00002 -0.00001 0.00002 -0.00046 D14 -3.11913 -0.00000 0.00000 -0.00001 -0.00001 -3.11914 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.779259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.368389 -0.832396 -0.070175 2 6 0 -0.064145 -0.510699 1.036628 3 8 0 1.191639 -0.831704 1.558624 4 6 0 2.208004 0.075963 1.365958 5 6 0 3.305612 0.064927 2.105921 6 1 0 4.098411 0.766681 1.890811 7 1 0 3.441188 -0.644562 2.911498 8 1 0 2.055457 0.763114 0.539670 9 6 0 -0.948497 0.165902 2.041722 10 1 0 -1.916939 0.391841 1.602257 11 1 0 -1.070754 -0.489332 2.907291 12 1 0 -0.470045 1.080264 2.400772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192085 0.000000 3 O 2.255366 1.397325 0.000000 4 C 3.086324 2.369660 1.376219 0.000000 5 C 4.363355 3.581898 2.360585 1.323786 0.000000 6 H 5.133695 4.437139 3.333843 2.079953 1.080399 7 H 4.841336 3.977489 2.631684 2.104423 1.081994 8 H 2.965231 2.522355 2.080360 1.085448 2.122144 9 C 2.406914 1.500027 2.410141 3.229279 4.255791 10 H 2.587236 2.137138 3.340991 4.143762 5.256956 11 H 3.078363 2.124406 2.656039 3.666814 4.483523 12 H 3.126369 2.134668 2.669463 3.041613 3.920897 6 7 8 9 10 6 H 0.000000 7 H 1.861546 0.000000 8 H 2.449338 3.086644 0.000000 9 C 5.084780 4.547823 3.411240 0.000000 10 H 6.033921 5.612287 4.128785 1.087225 0.000000 11 H 5.415817 4.514614 4.116728 1.092469 1.787626 12 H 4.607515 4.305068 3.153165 1.092653 1.790266 11 12 11 H 0.000000 12 H 1.755290 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1856201 2.2446542 1.9199216 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5170681635 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.43D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000051 -0.000771 0.000116 Rot= 1.000000 0.000119 -0.000004 -0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556980253 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000796050 0.001877466 -0.000764751 2 6 -0.000944286 -0.003071941 0.000391249 3 8 -0.000289275 0.002021594 0.001937768 4 6 0.000435494 -0.000825451 -0.001566015 5 6 0.000004488 0.000000898 0.000000961 6 1 -0.000000508 -0.000000605 -0.000000158 7 1 -0.000002082 -0.000001526 -0.000001020 8 1 -0.000000513 0.000000700 0.000000865 9 6 0.000000914 -0.000000242 -0.000000464 10 1 -0.000000353 0.000000011 0.000001205 11 1 -0.000000373 -0.000000888 -0.000000214 12 1 0.000000447 -0.000000017 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071941 RMS 0.000857547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582682 RMS 0.000514748 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.81D-08 DEPred=-1.78D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.92D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00148 0.00425 0.02710 0.03162 0.03669 Eigenvalues --- 0.04582 0.05991 0.06769 0.11021 0.12216 Eigenvalues --- 0.12526 0.13578 0.14674 0.15466 0.18049 Eigenvalues --- 0.19389 0.21290 0.25652 0.33101 0.33831 Eigenvalues --- 0.34838 0.34973 0.35426 0.35831 0.35935 Eigenvalues --- 0.36646 0.44781 0.61240 0.957611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.10117140D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.01352 -0.01352 0.00000 Iteration 1 RMS(Cart)= 0.00003552 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25271 0.00000 0.00000 0.00000 0.00000 2.25272 R2 2.64056 -0.00000 -0.00000 -0.00001 -0.00001 2.64056 R3 2.83464 -0.00000 -0.00000 -0.00000 -0.00000 2.83464 R4 2.60068 -0.00000 -0.00000 -0.00000 -0.00000 2.60067 R5 2.50159 0.00000 0.00000 0.00000 0.00000 2.50160 R6 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R7 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R8 2.04467 -0.00000 0.00000 -0.00000 -0.00000 2.04467 R9 2.05456 0.00000 -0.00000 0.00000 0.00000 2.05456 R10 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R11 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 A1 2.11089 -0.00005 -0.00000 0.00001 0.00000 2.11089 A2 2.20604 0.00010 -0.00000 -0.00000 -0.00000 2.20603 A3 1.96400 0.00001 0.00000 -0.00000 -0.00000 1.96400 A4 2.04868 -0.00000 0.00000 -0.00001 -0.00001 2.04867 A5 2.12773 -0.00000 -0.00000 -0.00001 -0.00001 2.12772 A6 2.00458 0.00000 0.00000 0.00000 0.00000 2.00458 A7 2.14995 0.00000 -0.00000 0.00000 0.00000 2.14996 A8 2.08486 0.00000 0.00000 0.00001 0.00001 2.08487 A9 2.12414 -0.00000 -0.00000 -0.00002 -0.00002 2.12412 A10 2.07397 0.00000 0.00000 0.00001 0.00001 2.07398 A11 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A12 1.90321 -0.00000 -0.00000 -0.00000 -0.00000 1.90321 A13 1.91716 -0.00000 0.00000 0.00000 0.00000 1.91717 A14 1.92326 -0.00000 -0.00000 -0.00001 -0.00001 1.92326 A15 1.92726 0.00000 -0.00000 -0.00000 -0.00000 1.92726 A16 1.86560 0.00000 0.00000 0.00000 0.00000 1.86561 D1 1.57080 -0.00258 -0.00000 0.00000 -0.00000 1.57080 D2 -1.63852 -0.00162 -0.00000 -0.00001 -0.00001 -1.63853 D3 -0.06387 0.00051 -0.00001 0.00001 -0.00000 -0.06387 D4 2.05112 0.00051 -0.00002 0.00001 -0.00001 2.05111 D5 -2.19294 0.00051 -0.00002 0.00001 -0.00001 -2.19295 D6 -3.13329 -0.00051 -0.00001 0.00002 0.00000 -3.13329 D7 -1.01830 -0.00051 -0.00002 0.00001 -0.00000 -1.01830 D8 1.02082 -0.00051 -0.00002 0.00002 0.00000 1.02082 D9 2.81029 0.00000 0.00001 0.00006 0.00006 2.81035 D10 -0.37612 0.00000 0.00001 0.00007 0.00008 -0.37604 D11 3.09254 0.00000 0.00000 0.00001 0.00001 3.09255 D12 -0.02614 -0.00000 0.00000 0.00000 0.00000 -0.02614 D13 -0.00046 -0.00000 0.00000 -0.00001 -0.00001 -0.00047 D14 -3.11914 -0.00000 -0.00000 -0.00001 -0.00001 -3.11916 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.962818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3238 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.9451 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.3966 -DE/DX = 0.0001 ! ! A3 A(3,2,9) 112.5289 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.3806 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9099 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.8539 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.1832 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4536 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7042 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8295 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3676 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.0461 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.8455 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.1948 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4238 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8912 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.0 -DE/DX = -0.0026 ! ! D2 D(9,2,3,4) -93.8803 -DE/DX = -0.0016 ! ! D3 D(1,2,9,10) -3.6593 -DE/DX = 0.0005 ! ! D4 D(1,2,9,11) 117.5207 -DE/DX = 0.0005 ! ! D5 D(1,2,9,12) -125.6464 -DE/DX = 0.0005 ! ! D6 D(3,2,9,10) -179.5244 -DE/DX = -0.0005 ! ! D7 D(3,2,9,11) -58.3444 -DE/DX = -0.0005 ! ! D8 D(3,2,9,12) 58.4885 -DE/DX = -0.0005 ! ! D9 D(2,3,4,5) 161.0177 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -21.5499 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 177.1895 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.4977 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.0266 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.7138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02741423 RMS(Int)= 0.01016146 Iteration 2 RMS(Cart)= 0.00044769 RMS(Int)= 0.01015450 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.01015450 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01015450 Iteration 1 RMS(Cart)= 0.01057722 RMS(Int)= 0.00390847 Iteration 2 RMS(Cart)= 0.00407377 RMS(Int)= 0.00434584 Iteration 3 RMS(Cart)= 0.00156670 RMS(Int)= 0.00471184 Iteration 4 RMS(Cart)= 0.00060220 RMS(Int)= 0.00487448 Iteration 5 RMS(Cart)= 0.00023142 RMS(Int)= 0.00493981 Iteration 6 RMS(Cart)= 0.00008893 RMS(Int)= 0.00496531 Iteration 7 RMS(Cart)= 0.00003417 RMS(Int)= 0.00497517 Iteration 8 RMS(Cart)= 0.00001313 RMS(Int)= 0.00497896 Iteration 9 RMS(Cart)= 0.00000505 RMS(Int)= 0.00498042 Iteration 10 RMS(Cart)= 0.00000194 RMS(Int)= 0.00498098 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00498120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.407771 -0.887425 -0.061132 2 6 0 -0.065607 -0.521538 1.020711 3 8 0 1.195871 -0.845562 1.526880 4 6 0 2.196975 0.086699 1.375811 5 6 0 3.295485 0.059610 2.114035 6 1 0 4.076413 0.783545 1.931164 7 1 0 3.443609 -0.684014 2.886015 8 1 0 2.032197 0.808682 0.582120 9 6 0 -0.927743 0.174773 2.031657 10 1 0 -1.908666 0.384398 1.612179 11 1 0 -1.023455 -0.459562 2.915990 12 1 0 -0.445767 1.100395 2.355547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192197 0.000000 3 O 2.257256 1.397329 0.000000 4 C 3.130244 2.369668 1.376279 0.000000 5 C 4.397991 3.581903 2.360607 1.323795 0.000000 6 H 5.183559 4.437172 3.333910 2.079975 1.080449 7 H 4.853883 3.977481 2.631666 2.104474 1.082068 8 H 3.040394 2.522426 2.080514 1.085521 2.122208 9 C 2.403831 1.500047 2.409486 3.194019 4.225601 10 H 2.582672 2.137153 3.340394 4.123201 5.238371 11 H 3.070080 2.124475 2.646512 3.611332 4.423337 12 H 3.129411 2.134708 2.677390 2.995254 3.890826 6 7 8 9 10 6 H 0.000000 7 H 1.861695 0.000000 8 H 2.449361 3.086771 0.000000 9 C 5.042051 4.536095 3.356225 0.000000 10 H 6.006849 5.604552 4.095295 1.087250 0.000000 11 H 5.340772 4.472799 4.048753 1.092514 1.787677 12 H 4.553087 4.311932 3.061118 1.092695 1.790342 11 12 11 H 0.000000 12 H 1.755360 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2235009 2.2396727 1.9181125 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4993186307 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.49D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.013978 -0.046135 -0.011243 Rot= 0.999987 0.004979 -0.000606 -0.000324 Ang= 0.58 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556565071 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002494316 0.002494823 -0.000913881 2 6 -0.004004640 -0.006742278 0.002923808 3 8 0.000718006 0.002127084 -0.001096405 4 6 0.000154408 -0.000484113 -0.000468254 5 6 0.000129639 0.000186247 -0.000102074 6 1 0.000048001 -0.000104218 -0.000032852 7 1 -0.000052814 0.000056189 -0.000014824 8 1 0.000195106 0.000070774 0.000093587 9 6 0.000372231 0.002157646 -0.000432044 10 1 0.000091048 0.000201151 -0.000009865 11 1 0.000215061 -0.000161945 -0.000288339 12 1 -0.000360360 0.000198641 0.000341143 ------------------------------------------------------------------- Cartesian Forces: Max 0.006742278 RMS 0.001630010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312621 RMS 0.000817530 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00148 0.00425 0.02711 0.03162 0.03666 Eigenvalues --- 0.04582 0.05991 0.06769 0.11021 0.12216 Eigenvalues --- 0.12524 0.13569 0.14680 0.15468 0.18049 Eigenvalues --- 0.19373 0.21279 0.25634 0.33075 0.33825 Eigenvalues --- 0.34832 0.34969 0.35420 0.35831 0.35935 Eigenvalues --- 0.36642 0.44780 0.61240 0.957611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.62829311D-04 EMin= 1.48325627D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02266513 RMS(Int)= 0.00028070 Iteration 2 RMS(Cart)= 0.00033798 RMS(Int)= 0.00010054 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010054 Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00001410 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001459 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25293 -0.00065 0.00000 -0.00068 -0.00068 2.25225 R2 2.64057 0.00006 0.00000 -0.00003 -0.00003 2.64054 R3 2.83468 0.00067 0.00000 0.00099 0.00099 2.83566 R4 2.60079 0.00022 0.00000 -0.00101 -0.00101 2.59978 R5 2.50161 0.00002 0.00000 0.00027 0.00027 2.50188 R6 2.05134 -0.00005 0.00000 0.00001 0.00001 2.05135 R7 2.04175 -0.00003 0.00000 -0.00016 -0.00016 2.04159 R8 2.04481 -0.00006 0.00000 -0.00011 -0.00011 2.04470 R9 2.05461 -0.00004 0.00000 -0.00009 -0.00009 2.05451 R10 2.06455 -0.00016 0.00000 0.00010 0.00010 2.06466 R11 2.06489 0.00011 0.00000 -0.00022 -0.00022 2.06467 A1 2.11372 -0.00214 0.00000 -0.00652 -0.00688 2.10684 A2 2.20070 0.00111 0.00000 0.00454 0.00419 2.20490 A3 1.96316 0.00131 0.00000 0.00683 0.00648 1.96964 A4 2.04861 0.00073 0.00000 0.00100 0.00100 2.04961 A5 2.12767 0.00013 0.00000 0.00078 0.00078 2.12845 A6 2.00465 0.00016 0.00000 0.00127 0.00127 2.00592 A7 2.14994 -0.00029 0.00000 -0.00214 -0.00214 2.14780 A8 2.08481 0.00008 0.00000 0.00070 0.00070 2.08551 A9 2.12411 -0.00007 0.00000 -0.00089 -0.00089 2.12321 A10 2.07404 -0.00001 0.00000 0.00016 0.00016 2.07421 A11 1.92625 0.00002 0.00000 -0.00038 -0.00038 1.92586 A12 1.90324 -0.00067 0.00000 -0.00100 -0.00100 1.90224 A13 1.91715 0.00086 0.00000 0.00260 0.00260 1.91976 A14 1.92325 0.00021 0.00000 -0.00100 -0.00100 1.92225 A15 1.92729 -0.00036 0.00000 -0.00024 -0.00024 1.92705 A16 1.86560 -0.00007 0.00000 0.00003 0.00003 1.86563 D1 1.67551 -0.00231 0.00000 0.00000 0.00000 1.67552 D2 -1.57296 0.00049 0.00000 0.04642 0.04623 -1.52673 D3 -0.08441 0.00139 0.00000 0.00908 0.00915 -0.07526 D4 2.03056 0.00124 0.00000 0.00696 0.00703 2.03759 D5 -2.21350 0.00126 0.00000 0.00791 0.00797 -2.20553 D6 -3.11273 -0.00134 0.00000 -0.03932 -0.03938 3.13107 D7 -0.99776 -0.00149 0.00000 -0.04144 -0.04151 -1.03927 D8 1.04136 -0.00147 0.00000 -0.04049 -0.04056 1.00080 D9 2.81034 0.00009 0.00000 0.00537 0.00537 2.81571 D10 -0.37606 -0.00001 0.00000 0.00324 0.00324 -0.37282 D11 3.09255 -0.00014 0.00000 -0.00465 -0.00464 3.08790 D12 -0.02614 -0.00009 0.00000 -0.00318 -0.00318 -0.02932 D13 -0.00047 -0.00005 0.00000 -0.00244 -0.00244 -0.00291 D14 -3.11916 0.00001 0.00000 -0.00097 -0.00097 -3.12013 Item Value Threshold Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.049410 0.001800 NO RMS Displacement 0.022686 0.001200 NO Predicted change in Energy=-1.325814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.403224 -0.902569 -0.058438 2 6 0 -0.068343 -0.546055 1.028408 3 8 0 1.200373 -0.859568 1.522934 4 6 0 2.187278 0.088668 1.383135 5 6 0 3.292693 0.062027 2.111254 6 1 0 4.064084 0.797393 1.934115 7 1 0 3.455822 -0.693584 2.868344 8 1 0 2.008388 0.823981 0.604877 9 6 0 -0.921131 0.177867 2.028606 10 1 0 -1.892420 0.410544 1.599115 11 1 0 -1.042194 -0.450905 2.913872 12 1 0 -0.419784 1.092202 2.354753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191839 0.000000 3 O 2.252578 1.397315 0.000000 4 C 3.125921 2.369923 1.375746 0.000000 5 C 4.392927 3.583139 2.360776 1.323937 0.000000 6 H 5.178511 4.438706 3.333981 2.080449 1.080364 7 H 4.847882 3.978300 2.631488 2.104036 1.082010 8 H 3.039216 2.523725 2.080878 1.085528 2.121128 9 C 2.406517 1.500568 2.415110 3.175971 4.216226 10 H 2.586397 2.137298 3.344303 4.098071 5.221988 11 H 3.073583 2.124245 2.670360 3.614386 4.438304 12 H 3.130954 2.136957 2.669501 2.957684 3.860446 6 7 8 9 10 6 H 0.000000 7 H 1.861661 0.000000 8 H 2.448156 3.085669 0.000000 9 C 5.024451 4.541178 3.320625 0.000000 10 H 5.978446 5.606580 4.046695 1.087201 0.000000 11 H 5.347172 4.504788 4.032722 1.092569 1.787055 12 H 4.513194 4.298038 3.005000 1.092579 1.790057 11 12 11 H 0.000000 12 H 1.755331 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1923973 2.2460426 1.9237885 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5868937622 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000442 -0.024670 -0.000850 Rot= 0.999998 0.002010 0.000073 -0.000721 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556697113 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000250584 0.000529616 -0.000260755 2 6 -0.000313394 -0.000937552 0.000149089 3 8 -0.000146340 0.000560272 0.000511150 4 6 0.000287859 -0.000156189 -0.000401019 5 6 -0.000096737 -0.000047314 -0.000030298 6 1 0.000007710 0.000006014 -0.000012592 7 1 0.000032203 0.000013392 0.000008137 8 1 0.000004783 0.000000496 -0.000009848 9 6 -0.000018021 0.000030426 0.000039217 10 1 0.000014458 0.000003729 -0.000017770 11 1 -0.000001077 0.000013677 0.000006588 12 1 -0.000022028 -0.000016567 0.000018101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937552 RMS 0.000252444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769026 RMS 0.000157771 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-04 DEPred=-1.33D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 5.9970D-01 2.5908D-01 Trust test= 9.96D-01 RLast= 8.64D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00425 0.02711 0.03162 0.03703 Eigenvalues --- 0.04578 0.05994 0.06759 0.11021 0.12228 Eigenvalues --- 0.12530 0.13629 0.14627 0.15446 0.18043 Eigenvalues --- 0.19372 0.21281 0.25663 0.33038 0.33828 Eigenvalues --- 0.34835 0.34970 0.35412 0.35831 0.35935 Eigenvalues --- 0.36645 0.44657 0.61245 0.957691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.50213849D-07 EMin= 1.48158481D-03 Quartic linear search produced a step of 0.00674. Iteration 1 RMS(Cart)= 0.00186444 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25225 0.00001 -0.00000 0.00005 0.00004 2.25229 R2 2.64054 0.00002 -0.00000 -0.00018 -0.00018 2.64036 R3 2.83566 0.00006 0.00001 0.00016 0.00016 2.83583 R4 2.59978 0.00009 -0.00001 0.00007 0.00007 2.59985 R5 2.50188 -0.00007 0.00000 -0.00011 -0.00011 2.50177 R6 2.05135 0.00001 0.00000 0.00001 0.00001 2.05136 R7 2.04159 0.00001 -0.00000 0.00003 0.00003 2.04162 R8 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 R9 2.05451 -0.00000 -0.00000 -0.00001 -0.00001 2.05450 R10 2.06466 -0.00000 0.00000 0.00003 0.00003 2.06468 R11 2.06467 -0.00002 -0.00000 -0.00009 -0.00009 2.06458 A1 2.10684 -0.00006 -0.00005 -0.00007 -0.00012 2.10672 A2 2.20490 0.00003 0.00003 -0.00014 -0.00012 2.20478 A3 1.96964 0.00005 0.00004 0.00019 0.00023 1.96987 A4 2.04961 0.00016 0.00001 0.00084 0.00085 2.05046 A5 2.12845 0.00002 0.00001 0.00002 0.00002 2.12848 A6 2.00592 -0.00001 0.00001 0.00001 0.00002 2.00593 A7 2.14780 -0.00001 -0.00001 -0.00004 -0.00005 2.14775 A8 2.08551 -0.00003 0.00000 -0.00017 -0.00016 2.08535 A9 2.12321 0.00005 -0.00001 0.00033 0.00032 2.12353 A10 2.07421 -0.00002 0.00000 -0.00016 -0.00016 2.07405 A11 1.92586 -0.00004 -0.00000 -0.00026 -0.00027 1.92559 A12 1.90224 0.00002 -0.00001 -0.00003 -0.00003 1.90221 A13 1.91976 0.00004 0.00002 0.00042 0.00044 1.92019 A14 1.92225 0.00001 -0.00001 -0.00015 -0.00016 1.92209 A15 1.92705 -0.00000 -0.00000 0.00015 0.00015 1.92720 A16 1.86563 -0.00002 0.00000 -0.00012 -0.00012 1.86551 D1 1.67552 -0.00077 0.00000 0.00000 -0.00000 1.67552 D2 -1.52673 -0.00048 0.00031 -0.00048 -0.00017 -1.52691 D3 -0.07526 0.00014 0.00006 -0.00322 -0.00315 -0.07842 D4 2.03759 0.00015 0.00005 -0.00359 -0.00354 2.03405 D5 -2.20553 0.00015 0.00005 -0.00351 -0.00345 -2.20898 D6 3.13107 -0.00016 -0.00027 -0.00271 -0.00297 3.12810 D7 -1.03927 -0.00016 -0.00028 -0.00307 -0.00335 -1.04262 D8 1.00080 -0.00016 -0.00027 -0.00300 -0.00327 0.99753 D9 2.81571 0.00002 0.00004 0.00178 0.00182 2.81753 D10 -0.37282 -0.00000 0.00002 0.00148 0.00150 -0.37132 D11 3.08790 -0.00002 -0.00003 -0.00016 -0.00019 3.08771 D12 -0.02932 -0.00001 -0.00002 -0.00013 -0.00015 -0.02947 D13 -0.00291 0.00000 -0.00002 0.00017 0.00015 -0.00276 D14 -3.12013 0.00001 -0.00001 0.00020 0.00020 -3.11993 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006415 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-1.872550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.402928 -0.904254 -0.057436 2 6 0 -0.068363 -0.546359 1.029078 3 8 0 1.200443 -0.858629 1.523887 4 6 0 2.187603 0.089323 1.383627 5 6 0 3.293645 0.061936 2.110662 6 1 0 4.065126 0.797078 1.932892 7 1 0 3.457457 -0.693872 2.867410 8 1 0 2.008435 0.824906 0.605684 9 6 0 -0.921938 0.177966 2.028442 10 1 0 -1.892126 0.412075 1.597256 11 1 0 -1.045589 -0.451493 2.912881 12 1 0 -0.420222 1.091322 2.356594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191862 0.000000 3 O 2.252434 1.397217 0.000000 4 C 3.126453 2.370481 1.375781 0.000000 5 C 4.393042 3.583705 2.360771 1.323880 0.000000 6 H 5.178750 4.439306 3.333927 2.080313 1.080380 7 H 4.847841 3.979024 2.631789 2.104171 1.082011 8 H 3.040459 2.524425 2.080923 1.085532 2.121049 9 C 2.406544 1.500654 2.415286 3.176930 4.217981 10 H 2.586201 2.137178 3.344257 4.098047 5.222873 11 H 3.072586 2.124307 2.672026 3.617268 4.442534 12 H 3.132118 2.137311 2.668757 2.958279 3.861726 6 7 8 9 10 6 H 0.000000 7 H 1.861591 0.000000 8 H 2.447905 3.085735 0.000000 9 C 5.026255 4.543465 3.321123 0.000000 10 H 5.979108 5.608427 4.045741 1.087195 0.000000 11 H 5.351516 4.509794 4.034775 1.092584 1.786965 12 H 4.514915 4.299332 3.005834 1.092530 1.790104 11 12 11 H 0.000000 12 H 1.755226 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1947533 2.2451559 1.9231335 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5743022121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000058 -0.001812 0.000378 Rot= 1.000000 0.000297 -0.000018 -0.000039 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556697328 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000235706 0.000539903 -0.000239638 2 6 -0.000286881 -0.000877834 0.000126702 3 8 -0.000105702 0.000531323 0.000571427 4 6 0.000179664 -0.000186921 -0.000467746 5 6 -0.000023505 -0.000024711 0.000005515 6 1 -0.000000931 0.000005808 -0.000004963 7 1 0.000012351 0.000007219 0.000000188 8 1 -0.000004239 -0.000000198 -0.000000856 9 6 -0.000006802 0.000005241 0.000012667 10 1 0.000001247 0.000003156 -0.000003855 11 1 0.000001785 -0.000001299 -0.000000704 12 1 -0.000002695 -0.000001688 0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877834 RMS 0.000246147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756362 RMS 0.000151058 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.15D-07 DEPred=-1.87D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.50D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00143 0.00422 0.02711 0.03163 0.03711 Eigenvalues --- 0.04627 0.05996 0.06747 0.10950 0.11852 Eigenvalues --- 0.12577 0.13199 0.14728 0.15494 0.18102 Eigenvalues --- 0.19103 0.21230 0.25662 0.32959 0.33824 Eigenvalues --- 0.34822 0.34958 0.35385 0.35829 0.35923 Eigenvalues --- 0.36687 0.42138 0.61256 0.958521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25977625D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22353 -0.22353 Iteration 1 RMS(Cart)= 0.00040520 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25229 -0.00001 0.00001 -0.00002 -0.00001 2.25228 R2 2.64036 0.00001 -0.00004 0.00005 0.00000 2.64036 R3 2.83583 0.00001 0.00004 0.00001 0.00004 2.83587 R4 2.59985 0.00003 0.00001 0.00004 0.00005 2.59990 R5 2.50177 -0.00001 -0.00002 0.00000 -0.00002 2.50175 R6 2.05136 0.00000 0.00000 0.00000 0.00000 2.05136 R7 2.04162 0.00000 0.00001 0.00001 0.00002 2.04164 R8 2.04470 -0.00000 0.00000 -0.00001 -0.00001 2.04469 R9 2.05450 0.00000 -0.00000 0.00000 0.00000 2.05450 R10 2.06468 -0.00000 0.00001 -0.00000 0.00001 2.06469 R11 2.06458 -0.00000 -0.00002 0.00000 -0.00002 2.06457 A1 2.10672 -0.00002 -0.00003 -0.00000 -0.00003 2.10669 A2 2.20478 0.00003 -0.00003 0.00002 -0.00001 2.20478 A3 1.96987 0.00001 0.00005 -0.00002 0.00003 1.96990 A4 2.05046 0.00002 0.00019 -0.00006 0.00013 2.05059 A5 2.12848 0.00001 0.00001 0.00004 0.00005 2.12853 A6 2.00593 -0.00001 0.00000 -0.00006 -0.00005 2.00588 A7 2.14775 -0.00000 -0.00001 0.00002 0.00000 2.14775 A8 2.08535 -0.00002 -0.00004 -0.00011 -0.00015 2.08520 A9 2.12353 0.00002 0.00007 0.00012 0.00019 2.12372 A10 2.07405 -0.00001 -0.00003 -0.00001 -0.00004 2.07401 A11 1.92559 -0.00000 -0.00006 0.00001 -0.00005 1.92555 A12 1.90221 -0.00000 -0.00001 -0.00004 -0.00004 1.90217 A13 1.92019 0.00000 0.00010 -0.00004 0.00006 1.92026 A14 1.92209 0.00000 -0.00004 0.00003 -0.00000 1.92209 A15 1.92720 -0.00000 0.00003 -0.00000 0.00003 1.92723 A16 1.86551 -0.00000 -0.00003 0.00003 0.00000 1.86552 D1 1.67552 -0.00076 -0.00000 0.00000 -0.00000 1.67552 D2 -1.52691 -0.00048 -0.00004 -0.00001 -0.00005 -1.52695 D3 -0.07842 0.00015 -0.00071 -0.00004 -0.00075 -0.07916 D4 2.03405 0.00015 -0.00079 -0.00002 -0.00081 2.03324 D5 -2.20898 0.00015 -0.00077 -0.00002 -0.00080 -2.20978 D6 3.12810 -0.00015 -0.00066 -0.00003 -0.00070 3.12740 D7 -1.04262 -0.00015 -0.00075 -0.00001 -0.00076 -1.04338 D8 0.99753 -0.00015 -0.00073 -0.00002 -0.00075 0.99679 D9 2.81753 0.00000 0.00041 -0.00015 0.00025 2.81778 D10 -0.37132 0.00000 0.00034 -0.00006 0.00027 -0.37104 D11 3.08771 0.00000 -0.00004 0.00009 0.00004 3.08775 D12 -0.02947 0.00000 -0.00003 0.00005 0.00002 -0.02944 D13 -0.00276 0.00000 0.00003 -0.00001 0.00002 -0.00274 D14 -3.11993 -0.00000 0.00004 -0.00004 -0.00000 -3.11993 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.083348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5007 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3758 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7061 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.3246 -DE/DX = 0.0 ! ! A3 A(3,2,9) 112.865 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.4829 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9528 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.9316 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.0569 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4817 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6695 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8343 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3285 -DE/DX = 0.0 ! ! A12 A(2,9,11) 108.9885 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.019 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.1277 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4204 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8861 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 96.0 -DE/DX = -0.0008 ! ! D2 D(9,2,3,4) -87.4852 -DE/DX = -0.0005 ! ! D3 D(1,2,9,10) -4.493 -DE/DX = 0.0001 ! ! D4 D(1,2,9,11) 116.5425 -DE/DX = 0.0001 ! ! D5 D(1,2,9,12) -126.5653 -DE/DX = 0.0001 ! ! D6 D(3,2,9,10) 179.2267 -DE/DX = -0.0002 ! ! D7 D(3,2,9,11) -59.7378 -DE/DX = -0.0001 ! ! D8 D(3,2,9,12) 57.1544 -DE/DX = -0.0001 ! ! D9 D(2,3,4,5) 161.4324 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -21.2749 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.9128 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.6883 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.1579 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02750951 RMS(Int)= 0.01016714 Iteration 2 RMS(Cart)= 0.00044519 RMS(Int)= 0.01016008 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.01016008 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01016008 Iteration 1 RMS(Cart)= 0.01062225 RMS(Int)= 0.00391557 Iteration 2 RMS(Cart)= 0.00409594 RMS(Int)= 0.00435395 Iteration 3 RMS(Cart)= 0.00157729 RMS(Int)= 0.00472133 Iteration 4 RMS(Cart)= 0.00060709 RMS(Int)= 0.00488482 Iteration 5 RMS(Cart)= 0.00023362 RMS(Int)= 0.00495060 Iteration 6 RMS(Cart)= 0.00008990 RMS(Int)= 0.00497631 Iteration 7 RMS(Cart)= 0.00003459 RMS(Int)= 0.00498626 Iteration 8 RMS(Cart)= 0.00001331 RMS(Int)= 0.00499010 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00499158 Iteration 10 RMS(Cart)= 0.00000197 RMS(Int)= 0.00499215 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00499237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.441316 -0.958359 -0.045364 2 6 0 -0.069678 -0.556309 1.013424 3 8 0 1.205011 -0.870141 1.491882 4 6 0 2.176301 0.099480 1.394663 5 6 0 3.284070 0.056519 2.118297 6 1 0 4.042964 0.811877 1.973849 7 1 0 3.461917 -0.730836 2.838951 8 1 0 1.983567 0.867454 0.651957 9 6 0 -0.901595 0.186808 2.017307 10 1 0 -1.884448 0.404150 1.606432 11 1 0 -0.997500 -0.421712 2.919724 12 1 0 -0.397751 1.111068 2.309854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191969 0.000000 3 O 2.254173 1.397227 0.000000 4 C 3.169325 2.370617 1.375871 0.000000 5 C 4.426049 3.583843 2.360844 1.323874 0.000000 6 H 5.226827 4.439389 3.333985 2.080239 1.080440 7 H 4.858628 3.979343 2.632039 2.104329 1.082081 8 H 3.114467 2.524594 2.081072 1.085608 2.121103 9 C 2.403721 1.500696 2.414746 3.141458 4.188910 10 H 2.582148 2.137178 3.343904 4.077665 5.205423 11 H 3.064160 2.124370 2.662870 3.559560 4.382104 12 H 3.135519 2.137407 2.676400 2.913183 3.834655 6 7 8 9 10 6 H 0.000000 7 H 1.861715 0.000000 8 H 2.447775 3.085935 0.000000 9 C 4.984101 4.534028 3.263682 0.000000 10 H 5.952768 5.602760 4.010887 1.087224 0.000000 11 H 5.274722 4.470848 3.961247 1.092635 1.787025 12 H 4.463448 4.309245 2.911812 1.092565 1.790196 11 12 11 H 0.000000 12 H 1.755293 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2450407 2.2410053 1.9199951 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5700459793 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.45D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.013580 -0.044602 -0.010707 Rot= 0.999988 0.004923 -0.000613 -0.000263 Ang= 0.57 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556587287 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001881632 0.001189406 -0.000505415 2 6 -0.002995383 -0.004646560 0.002914885 3 8 0.000563412 0.000886972 -0.002463493 4 6 -0.000019888 0.000073130 0.000534846 5 6 0.000070872 0.000130496 -0.000102922 6 1 0.000039626 -0.000086193 -0.000022997 7 1 -0.000042136 0.000052377 -0.000015122 8 1 0.000182793 0.000041028 0.000111186 9 6 0.000416317 0.002147390 -0.000475341 10 1 0.000108095 0.000182817 -0.000024431 11 1 0.000201486 -0.000174838 -0.000287082 12 1 -0.000406827 0.000203975 0.000335888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646560 RMS 0.001262262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070006 RMS 0.000677245 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.00422 0.02711 0.03163 0.03708 Eigenvalues --- 0.04627 0.05996 0.06747 0.10950 0.11852 Eigenvalues --- 0.12575 0.13194 0.14736 0.15493 0.18103 Eigenvalues --- 0.19084 0.21220 0.25646 0.32931 0.33819 Eigenvalues --- 0.34814 0.34956 0.35381 0.35829 0.35923 Eigenvalues --- 0.36683 0.42138 0.61256 0.958521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.48728037D-04 EMin= 1.42698504D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02348256 RMS(Int)= 0.00028768 Iteration 2 RMS(Cart)= 0.00037104 RMS(Int)= 0.00009115 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009115 Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00001238 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001281 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25250 -0.00054 0.00000 -0.00043 -0.00043 2.25207 R2 2.64038 -0.00019 0.00000 -0.00117 -0.00117 2.63920 R3 2.83590 0.00069 0.00000 0.00149 0.00149 2.83739 R4 2.60002 0.00028 0.00000 -0.00039 -0.00039 2.59963 R5 2.50176 -0.00002 0.00000 -0.00003 -0.00003 2.50173 R6 2.05150 -0.00008 0.00000 -0.00009 -0.00009 2.05141 R7 2.04174 -0.00003 0.00000 -0.00005 -0.00005 2.04169 R8 2.04484 -0.00006 0.00000 -0.00017 -0.00017 2.04466 R9 2.05456 -0.00005 0.00000 -0.00011 -0.00011 2.05445 R10 2.06478 -0.00016 0.00000 0.00006 0.00006 2.06484 R11 2.06465 0.00008 0.00000 -0.00036 -0.00036 2.06429 A1 2.10930 -0.00207 0.00000 -0.00665 -0.00698 2.10232 A2 2.19986 0.00096 0.00000 0.00368 0.00336 2.20322 A3 1.96914 0.00131 0.00000 0.00729 0.00697 1.97611 A4 2.05054 0.00083 0.00000 0.00304 0.00304 2.05358 A5 2.12847 0.00005 0.00000 0.00065 0.00065 2.12912 A6 2.00595 0.00018 0.00000 0.00099 0.00099 2.00693 A7 2.14774 -0.00023 0.00000 -0.00170 -0.00171 2.14603 A8 2.08515 0.00007 0.00000 -0.00020 -0.00020 2.08495 A9 2.12371 -0.00006 0.00000 0.00065 0.00065 2.12436 A10 2.07407 -0.00002 0.00000 -0.00046 -0.00046 2.07361 A11 1.92551 -0.00002 0.00000 -0.00120 -0.00120 1.92431 A12 1.90219 -0.00066 0.00000 -0.00097 -0.00097 1.90123 A13 1.92024 0.00092 0.00000 0.00347 0.00347 1.92371 A14 1.92208 0.00021 0.00000 -0.00074 -0.00075 1.92134 A15 1.92726 -0.00038 0.00000 -0.00061 -0.00061 1.92665 A16 1.86551 -0.00007 0.00000 0.00010 0.00010 1.86561 D1 1.78023 -0.00057 0.00000 0.00000 0.00000 1.78024 D2 -1.46125 0.00151 0.00000 0.04427 0.04409 -1.41716 D3 -0.09972 0.00104 0.00000 0.00905 0.00910 -0.09061 D4 2.01268 0.00087 0.00000 0.00676 0.00682 2.01950 D5 -2.23034 0.00092 0.00000 0.00830 0.00836 -2.22198 D6 -3.13522 -0.00096 0.00000 -0.03728 -0.03734 3.11063 D7 -1.02283 -0.00113 0.00000 -0.03956 -0.03962 -1.06245 D8 1.01734 -0.00108 0.00000 -0.03802 -0.03808 0.97926 D9 2.81776 0.00010 0.00000 0.01223 0.01223 2.82999 D10 -0.37106 0.00001 0.00000 0.01058 0.01058 -0.36047 D11 3.08775 -0.00012 0.00000 -0.00305 -0.00305 3.08470 D12 -0.02944 -0.00008 0.00000 -0.00230 -0.00229 -0.03174 D13 -0.00274 -0.00003 0.00000 -0.00136 -0.00136 -0.00409 D14 -3.11993 0.00001 0.00000 -0.00060 -0.00060 -3.12053 Item Value Threshold Converged? Maximum Force 0.002054 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.057321 0.001800 NO RMS Displacement 0.023540 0.001200 NO Predicted change in Energy=-1.251080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.435181 -0.975226 -0.040478 2 6 0 -0.071997 -0.579078 1.023203 3 8 0 1.208998 -0.880193 1.491057 4 6 0 2.167726 0.102608 1.405022 5 6 0 3.285096 0.056317 2.113497 6 1 0 4.034138 0.822525 1.975077 7 1 0 3.481185 -0.743896 2.814860 8 1 0 1.958680 0.885166 0.682290 9 6 0 -0.898092 0.190495 2.013039 10 1 0 -1.871222 0.425499 1.589102 11 1 0 -1.018124 -0.410336 2.917757 12 1 0 -0.379666 1.106120 2.306550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191744 0.000000 3 O 2.248990 1.396605 0.000000 4 C 3.166437 2.372096 1.375667 0.000000 5 C 4.420877 3.586439 2.361073 1.323856 0.000000 6 H 5.221990 4.441947 3.333907 2.080081 1.080416 7 H 4.852257 3.982751 2.633224 2.104611 1.081990 8 H 3.116733 2.526634 2.081494 1.085560 2.120076 9 C 2.406268 1.501483 2.420468 3.126763 4.186544 10 H 2.584527 2.136967 3.346969 4.056014 5.196047 11 H 3.067586 2.124375 2.686319 3.563863 4.402533 12 H 3.137455 2.140452 2.671015 2.882533 3.817045 6 7 8 9 10 6 H 0.000000 7 H 1.861362 0.000000 8 H 2.445965 3.085405 0.000000 9 C 4.972704 4.549074 3.227167 0.000000 10 H 5.931263 5.614111 3.962544 1.087167 0.000000 11 H 5.285257 4.512830 3.941700 1.092667 1.786539 12 H 4.435309 4.311277 2.855680 1.092375 1.789614 11 12 11 H 0.000000 12 H 1.755232 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2244630 2.2450660 1.9230533 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6260450697 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001487 -0.025813 0.000318 Rot= 0.999997 0.002462 0.000110 -0.000611 Ang= 0.29 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556712103 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000312268 -0.000630633 0.000243324 2 6 0.000405490 0.000913505 -0.000086514 3 8 0.000114236 -0.000473849 -0.000722948 4 6 -0.000254249 0.000159666 0.000581490 5 6 0.000077561 0.000060257 -0.000021120 6 1 0.000006410 -0.000018414 -0.000000654 7 1 -0.000059580 -0.000022823 -0.000007706 8 1 0.000028878 -0.000003101 0.000019170 9 6 0.000035279 0.000028794 -0.000031342 10 1 0.000006186 -0.000009404 0.000009119 11 1 -0.000018466 0.000005705 -0.000000421 12 1 -0.000029476 -0.000009702 0.000017602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913505 RMS 0.000277391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878280 RMS 0.000179096 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-04 DEPred=-1.25D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 5.9970D-01 2.5060D-01 Trust test= 9.98D-01 RLast= 8.35D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00421 0.02711 0.03161 0.03748 Eigenvalues --- 0.04623 0.05991 0.06735 0.10950 0.11852 Eigenvalues --- 0.12583 0.13192 0.14632 0.15538 0.18077 Eigenvalues --- 0.19114 0.21221 0.25660 0.32917 0.33825 Eigenvalues --- 0.34820 0.34953 0.35381 0.35829 0.35923 Eigenvalues --- 0.36685 0.42171 0.61257 0.958881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.78901709D-07 EMin= 1.42666811D-03 Quartic linear search produced a step of 0.00683. Iteration 1 RMS(Cart)= 0.00226284 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25207 0.00009 -0.00000 0.00016 0.00015 2.25222 R2 2.63920 -0.00007 -0.00001 -0.00038 -0.00039 2.63881 R3 2.83739 0.00001 0.00001 0.00003 0.00004 2.83744 R4 2.59963 -0.00005 -0.00000 -0.00019 -0.00019 2.59945 R5 2.50173 0.00000 -0.00000 0.00003 0.00003 2.50176 R6 2.05141 -0.00002 -0.00000 -0.00007 -0.00007 2.05134 R7 2.04169 -0.00001 -0.00000 -0.00004 -0.00004 2.04165 R8 2.04466 0.00000 -0.00000 0.00001 0.00001 2.04467 R9 2.05445 -0.00001 -0.00000 -0.00001 -0.00001 2.05444 R10 2.06484 -0.00000 0.00000 0.00005 0.00005 2.06489 R11 2.06429 -0.00002 -0.00000 -0.00010 -0.00010 2.06419 A1 2.10232 0.00003 -0.00005 0.00012 0.00007 2.10239 A2 2.20322 -0.00007 0.00002 -0.00038 -0.00036 2.20286 A3 1.97611 0.00003 0.00005 0.00024 0.00029 1.97640 A4 2.05358 0.00011 0.00002 0.00080 0.00082 2.05440 A5 2.12912 -0.00006 0.00000 -0.00034 -0.00033 2.12879 A6 2.00693 0.00006 0.00001 0.00034 0.00035 2.00728 A7 2.14603 0.00000 -0.00001 -0.00002 -0.00003 2.14601 A8 2.08495 0.00006 -0.00000 0.00042 0.00042 2.08537 A9 2.12436 -0.00009 0.00000 -0.00065 -0.00065 2.12371 A10 2.07361 0.00004 -0.00000 0.00023 0.00023 2.07384 A11 1.92431 -0.00001 -0.00001 -0.00018 -0.00019 1.92413 A12 1.90123 0.00001 -0.00001 -0.00013 -0.00013 1.90109 A13 1.92371 0.00005 0.00002 0.00067 0.00070 1.92440 A14 1.92134 -0.00002 -0.00001 -0.00039 -0.00039 1.92094 A15 1.92665 -0.00001 -0.00000 0.00005 0.00005 1.92670 A16 1.86561 -0.00002 0.00000 -0.00003 -0.00003 1.86559 D1 1.78024 0.00088 0.00000 0.00000 -0.00000 1.78024 D2 -1.41716 0.00056 0.00030 -0.00044 -0.00014 -1.41730 D3 -0.09061 -0.00016 0.00006 -0.00256 -0.00250 -0.09311 D4 2.01950 -0.00018 0.00005 -0.00323 -0.00318 2.01632 D5 -2.22198 -0.00017 0.00006 -0.00295 -0.00289 -2.22487 D6 3.11063 0.00018 -0.00026 -0.00211 -0.00237 3.10826 D7 -1.06245 0.00016 -0.00027 -0.00278 -0.00305 -1.06550 D8 0.97926 0.00017 -0.00026 -0.00251 -0.00277 0.97649 D9 2.82999 0.00002 0.00008 0.00304 0.00313 2.83312 D10 -0.36047 -0.00000 0.00007 0.00281 0.00288 -0.35759 D11 3.08470 -0.00002 -0.00002 -0.00016 -0.00018 3.08452 D12 -0.03174 -0.00002 -0.00002 -0.00028 -0.00030 -0.03204 D13 -0.00409 -0.00000 -0.00001 0.00008 0.00007 -0.00402 D14 -3.12053 0.00000 -0.00000 -0.00004 -0.00005 -3.12058 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006250 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy=-2.370429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.434502 -0.977393 -0.039067 2 6 0 -0.071716 -0.579498 1.024189 3 8 0 1.209227 -0.878958 1.492633 4 6 0 2.167921 0.103673 1.405874 5 6 0 3.286424 0.056084 2.112503 6 1 0 4.035899 0.821810 1.973944 7 1 0 3.482556 -0.745163 2.812679 8 1 0 1.958188 0.887005 0.684238 9 6 0 -0.898976 0.190695 2.012605 10 1 0 -1.871182 0.426215 1.586853 11 1 0 -1.021431 -0.410405 2.916850 12 1 0 -0.380866 1.105933 2.307676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191825 0.000000 3 O 2.248919 1.396399 0.000000 4 C 3.166885 2.372421 1.375567 0.000000 5 C 4.420703 3.586851 2.360782 1.323873 0.000000 6 H 5.222435 4.442770 3.333819 2.080328 1.080393 7 H 4.850745 3.982335 2.632194 2.104255 1.081994 8 H 3.118352 2.527194 2.081603 1.085520 2.120043 9 C 2.406143 1.501507 2.420547 3.127547 4.188756 10 H 2.584141 2.136850 3.346831 4.056001 5.197519 11 H 3.066497 2.124315 2.687708 3.566411 4.407063 12 H 3.138522 2.140932 2.670671 2.883415 3.819593 6 7 8 9 10 6 H 0.000000 7 H 1.861470 0.000000 8 H 2.446318 3.085114 0.000000 9 C 4.975218 4.551238 3.226886 0.000000 10 H 5.932954 5.615807 3.961202 1.087161 0.000000 11 H 5.289992 4.517611 3.942836 1.092692 1.786309 12 H 4.438459 4.313654 2.855635 1.092321 1.789593 11 12 11 H 0.000000 12 H 1.755191 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2280334 2.2442267 1.9225045 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6198677297 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000316 -0.002429 0.000516 Rot= 1.000000 0.000408 -0.000014 -0.000053 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556712370 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000262672 -0.000617293 0.000333108 2 6 0.000332674 0.000981355 -0.000204089 3 8 0.000106771 -0.000558507 -0.000699221 4 6 -0.000174951 0.000193576 0.000572571 5 6 0.000024551 0.000022135 0.000000749 6 1 -0.000004196 -0.000003479 -0.000000956 7 1 -0.000016849 -0.000012764 -0.000001960 8 1 -0.000003478 0.000002214 0.000000837 9 6 -0.000003353 -0.000002071 -0.000008550 10 1 -0.000001107 -0.000005211 0.000005290 11 1 -0.000004465 0.000002507 0.000000908 12 1 0.000007075 -0.000002464 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981355 RMS 0.000283155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892510 RMS 0.000178169 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.67D-07 DEPred=-2.37D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.26D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00140 0.00399 0.02708 0.03170 0.03741 Eigenvalues --- 0.04643 0.05998 0.06744 0.10734 0.11615 Eigenvalues --- 0.12557 0.13179 0.14854 0.15401 0.17596 Eigenvalues --- 0.19062 0.21267 0.25661 0.32926 0.33832 Eigenvalues --- 0.34822 0.34941 0.35393 0.35826 0.35924 Eigenvalues --- 0.36718 0.41795 0.61254 0.966961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.27027099D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11252 -0.11252 Iteration 1 RMS(Cart)= 0.00043820 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25222 -0.00001 0.00002 -0.00001 0.00001 2.25223 R2 2.63881 -0.00003 -0.00004 -0.00005 -0.00010 2.63871 R3 2.83744 -0.00000 0.00001 -0.00001 -0.00000 2.83743 R4 2.59945 -0.00001 -0.00002 -0.00001 -0.00003 2.59942 R5 2.50176 0.00000 0.00000 0.00001 0.00001 2.50177 R6 2.05134 0.00000 -0.00001 0.00000 -0.00000 2.05133 R7 2.04165 -0.00001 -0.00000 -0.00002 -0.00002 2.04162 R8 2.04467 0.00001 0.00000 0.00002 0.00002 2.04469 R9 2.05444 -0.00000 -0.00000 -0.00001 -0.00001 2.05443 R10 2.06489 -0.00000 0.00001 -0.00000 0.00000 2.06489 R11 2.06419 0.00000 -0.00001 0.00001 0.00000 2.06419 A1 2.10239 0.00002 0.00001 0.00001 0.00002 2.10241 A2 2.20286 -0.00003 -0.00004 0.00001 -0.00003 2.20283 A3 1.97640 -0.00001 0.00003 -0.00002 0.00001 1.97641 A4 2.05440 -0.00000 0.00009 -0.00005 0.00004 2.05444 A5 2.12879 -0.00001 -0.00004 -0.00004 -0.00008 2.12871 A6 2.00728 0.00000 0.00004 -0.00001 0.00003 2.00731 A7 2.14601 0.00001 -0.00000 0.00006 0.00005 2.14606 A8 2.08537 0.00001 0.00005 0.00007 0.00011 2.08548 A9 2.12371 -0.00003 -0.00007 -0.00016 -0.00023 2.12348 A10 2.07384 0.00002 0.00003 0.00009 0.00012 2.07395 A11 1.92413 0.00000 -0.00002 0.00005 0.00003 1.92415 A12 1.90109 0.00001 -0.00002 0.00004 0.00002 1.90111 A13 1.92440 -0.00001 0.00008 -0.00009 -0.00002 1.92439 A14 1.92094 -0.00001 -0.00004 -0.00002 -0.00006 1.92088 A15 1.92670 0.00001 0.00001 0.00004 0.00005 1.92675 A16 1.86559 -0.00000 -0.00000 -0.00002 -0.00002 1.86557 D1 1.78024 0.00089 -0.00000 0.00000 -0.00000 1.78024 D2 -1.41730 0.00056 -0.00002 0.00001 -0.00001 -1.41730 D3 -0.09311 -0.00017 -0.00028 0.00015 -0.00013 -0.09324 D4 2.01632 -0.00018 -0.00036 0.00018 -0.00018 2.01614 D5 -2.22487 -0.00018 -0.00033 0.00013 -0.00020 -2.22507 D6 3.10826 0.00018 -0.00027 0.00014 -0.00013 3.10813 D7 -1.06550 0.00018 -0.00034 0.00017 -0.00018 -1.06568 D8 0.97649 0.00017 -0.00031 0.00012 -0.00019 0.97630 D9 2.83312 0.00000 0.00035 0.00036 0.00071 2.83383 D10 -0.35759 0.00000 0.00032 0.00046 0.00079 -0.35681 D11 3.08452 -0.00000 -0.00002 0.00006 0.00004 3.08456 D12 -0.03204 0.00000 -0.00003 0.00011 0.00007 -0.03197 D13 -0.00402 -0.00000 0.00001 -0.00005 -0.00004 -0.00406 D14 -3.12058 0.00000 -0.00001 -0.00001 -0.00001 -3.12059 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-9.340874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3964 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5015 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3756 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4581 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.2146 -DE/DX = 0.0 ! ! A3 A(3,2,9) 113.2392 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.7083 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9707 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.0088 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9571 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4827 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6799 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8222 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.2444 -DE/DX = 0.0 ! ! A12 A(2,9,11) 108.9245 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.2602 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.062 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.3918 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8902 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 102.0 -DE/DX = 0.0009 ! ! D2 D(9,2,3,4) -81.205 -DE/DX = 0.0006 ! ! D3 D(1,2,9,10) -5.3346 -DE/DX = -0.0002 ! ! D4 D(1,2,9,11) 115.5267 -DE/DX = -0.0002 ! ! D5 D(1,2,9,12) -127.4758 -DE/DX = -0.0002 ! ! D6 D(3,2,9,10) 178.09 -DE/DX = 0.0002 ! ! D7 D(3,2,9,11) -61.0487 -DE/DX = 0.0002 ! ! D8 D(3,2,9,12) 55.9488 -DE/DX = 0.0002 ! ! D9 D(2,3,4,5) 162.3258 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -20.4885 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.73 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.8357 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.2303 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.7959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02753315 RMS(Int)= 0.01017114 Iteration 2 RMS(Cart)= 0.00044370 RMS(Int)= 0.01016399 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.01016399 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01016399 Iteration 1 RMS(Cart)= 0.01063589 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00410444 RMS(Int)= 0.00435958 Iteration 3 RMS(Cart)= 0.00158199 RMS(Int)= 0.00472793 Iteration 4 RMS(Cart)= 0.00060948 RMS(Int)= 0.00489203 Iteration 5 RMS(Cart)= 0.00023477 RMS(Int)= 0.00495812 Iteration 6 RMS(Cart)= 0.00009043 RMS(Int)= 0.00498398 Iteration 7 RMS(Cart)= 0.00003483 RMS(Int)= 0.00499400 Iteration 8 RMS(Cart)= 0.00001341 RMS(Int)= 0.00499787 Iteration 9 RMS(Cart)= 0.00000517 RMS(Int)= 0.00499936 Iteration 10 RMS(Cart)= 0.00000199 RMS(Int)= 0.00499993 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00500015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.471342 -1.030124 -0.024081 2 6 0 -0.072681 -0.588476 1.008751 3 8 0 1.214115 -0.888236 1.460536 4 6 0 2.156298 0.113170 1.418226 5 6 0 3.277468 0.050648 2.119467 6 1 0 4.013978 0.834318 2.015781 7 1 0 3.488495 -0.779671 2.780479 8 1 0 1.931632 0.926253 0.734897 9 6 0 -0.879139 0.199500 2.000360 10 1 0 -1.864547 0.416925 1.595796 11 1 0 -0.971944 -0.380020 2.922114 12 1 0 -0.360791 1.125712 2.258651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191943 0.000000 3 O 2.250552 1.396355 0.000000 4 C 3.208094 2.372409 1.375614 0.000000 5 C 4.451566 3.586874 2.360745 1.323884 0.000000 6 H 5.268327 4.442885 3.333875 2.080408 1.080433 7 H 4.858868 3.982154 2.631890 2.104197 1.082081 8 H 3.190257 2.527186 2.081766 1.085595 2.120140 9 C 2.403463 1.501522 2.419977 3.091959 4.160976 10 H 2.580498 2.136875 3.346625 4.036211 5.181574 11 H 3.058317 2.124402 2.678310 3.505826 4.345943 12 H 3.141769 2.140956 2.678301 2.840298 3.796323 6 7 8 9 10 6 H 0.000000 7 H 1.861680 0.000000 8 H 2.446483 3.085191 0.000000 9 C 4.934148 4.543521 3.167017 0.000000 10 H 5.908270 5.611629 3.925753 1.087187 0.000000 11 H 5.211091 4.480547 3.862774 1.092743 1.786332 12 H 4.391184 4.326637 2.759857 1.092367 1.789703 11 12 11 H 0.000000 12 H 1.755255 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2881988 2.2414358 1.9183100 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6364259675 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.012871 -0.042976 -0.010234 Rot= 0.999988 0.004867 -0.000598 -0.000196 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556869441 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001375017 0.000096005 -0.000068053 2 6 -0.002119392 -0.002914817 0.002817909 3 8 0.000421414 0.000037586 -0.003666045 4 6 -0.000159182 0.000415495 0.001434680 5 6 0.000024132 0.000085542 -0.000105490 6 1 0.000026817 -0.000071148 -0.000011119 7 1 -0.000040136 0.000045206 -0.000015081 8 1 0.000176365 0.000004535 0.000119750 9 6 0.000440172 0.002120303 -0.000518606 10 1 0.000122356 0.000157487 -0.000037773 11 1 0.000186778 -0.000182594 -0.000278777 12 1 -0.000454343 0.000206401 0.000328604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666045 RMS 0.001109118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346742 RMS 0.000688627 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.00399 0.02708 0.03171 0.03739 Eigenvalues --- 0.04643 0.05998 0.06744 0.10734 0.11615 Eigenvalues --- 0.12555 0.13174 0.14851 0.15411 0.17598 Eigenvalues --- 0.19045 0.21258 0.25645 0.32898 0.33828 Eigenvalues --- 0.34814 0.34939 0.35390 0.35826 0.35924 Eigenvalues --- 0.36715 0.41795 0.61254 0.966961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.33099335D-04 EMin= 1.39967100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02530094 RMS(Int)= 0.00032241 Iteration 2 RMS(Cart)= 0.00043547 RMS(Int)= 0.00008222 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008222 Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00001031 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001068 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25245 -0.00044 0.00000 -0.00003 -0.00003 2.25241 R2 2.63873 -0.00042 0.00000 -0.00292 -0.00292 2.63581 R3 2.83746 0.00072 0.00000 0.00163 0.00163 2.83910 R4 2.59953 0.00032 0.00000 -0.00046 -0.00046 2.59908 R5 2.50178 -0.00006 0.00000 -0.00009 -0.00009 2.50169 R6 2.05148 -0.00011 0.00000 -0.00026 -0.00026 2.05122 R7 2.04172 -0.00003 0.00000 -0.00020 -0.00020 2.04152 R8 2.04484 -0.00005 0.00000 -0.00005 -0.00005 2.04478 R9 2.05449 -0.00007 0.00000 -0.00017 -0.00017 2.05432 R10 2.06499 -0.00015 0.00000 0.00003 0.00003 2.06501 R11 2.06427 0.00004 0.00000 -0.00044 -0.00044 2.06384 A1 2.10486 -0.00204 0.00000 -0.00655 -0.00685 2.09801 A2 2.19821 0.00084 0.00000 0.00269 0.00241 2.20062 A3 1.97571 0.00133 0.00000 0.00776 0.00747 1.98318 A4 2.05438 0.00098 0.00000 0.00480 0.00480 2.05917 A5 2.12866 -0.00004 0.00000 -0.00048 -0.00048 2.12817 A6 2.00738 0.00021 0.00000 0.00138 0.00138 2.00876 A7 2.14605 -0.00017 0.00000 -0.00094 -0.00094 2.14510 A8 2.08543 0.00007 0.00000 0.00079 0.00079 2.08622 A9 2.12347 -0.00006 0.00000 -0.00087 -0.00087 2.12260 A10 2.07402 -0.00001 0.00000 0.00007 0.00007 2.07409 A11 1.92412 -0.00007 0.00000 -0.00161 -0.00161 1.92250 A12 1.90114 -0.00065 0.00000 -0.00064 -0.00064 1.90050 A13 1.92437 0.00098 0.00000 0.00412 0.00412 1.92849 A14 1.92088 0.00021 0.00000 -0.00110 -0.00110 1.91977 A15 1.92678 -0.00039 0.00000 -0.00080 -0.00080 1.92598 A16 1.86556 -0.00008 0.00000 0.00009 0.00009 1.86565 D1 1.88495 0.00091 0.00000 0.00000 0.00000 1.88496 D2 -1.35151 0.00235 0.00000 0.04219 0.04204 -1.30947 D3 -0.11379 0.00073 0.00000 0.01133 0.01138 -0.10242 D4 1.99558 0.00054 0.00000 0.00857 0.00862 2.00420 D5 -2.24564 0.00061 0.00000 0.01066 0.01071 -2.23492 D6 3.12869 -0.00062 0.00000 -0.03296 -0.03301 3.09568 D7 -1.04512 -0.00081 0.00000 -0.03572 -0.03577 -1.08089 D8 0.99685 -0.00074 0.00000 -0.03363 -0.03368 0.96318 D9 2.83381 0.00010 0.00000 0.01899 0.01899 2.85281 D10 -0.35682 0.00002 0.00000 0.01794 0.01794 -0.33888 D11 3.08456 -0.00009 0.00000 -0.00193 -0.00193 3.08263 D12 -0.03197 -0.00006 0.00000 -0.00157 -0.00157 -0.03354 D13 -0.00406 -0.00001 0.00000 -0.00087 -0.00087 -0.00492 D14 -3.12059 0.00001 0.00000 -0.00051 -0.00051 -3.12110 Item Value Threshold Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.072446 0.001800 NO RMS Displacement 0.025395 0.001200 NO Predicted change in Energy=-1.169920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.462838 -1.048520 -0.016883 2 6 0 -0.073854 -0.609437 1.020702 3 8 0 1.217903 -0.894260 1.463118 4 6 0 2.148691 0.117806 1.431469 5 6 0 3.281916 0.048514 2.112313 6 1 0 4.009988 0.840878 2.016513 7 1 0 3.510711 -0.796366 2.748449 8 1 0 1.905938 0.946069 0.773234 9 6 0 -0.878339 0.203733 1.994724 10 1 0 -1.855066 0.431650 1.575388 11 1 0 -0.992750 -0.365022 2.920764 12 1 0 -0.350758 1.124954 2.251186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191925 0.000000 3 O 2.244791 1.394809 0.000000 4 C 3.205951 2.374304 1.375371 0.000000 5 C 4.445239 3.589667 2.360176 1.323839 0.000000 6 H 5.264095 4.446664 3.333570 2.080754 1.080327 7 H 4.847653 3.983611 2.630329 2.103627 1.082053 8 H 3.195899 2.529904 2.082341 1.085460 2.119447 9 C 2.405689 1.502385 2.425371 3.080186 4.164810 10 H 2.581575 2.136412 3.348699 4.018617 5.179157 11 H 3.062310 2.124699 2.700336 3.509954 4.370055 12 H 3.143356 2.144499 2.675626 2.816652 3.791350 6 7 8 9 10 6 H 0.000000 7 H 1.861606 0.000000 8 H 2.446188 3.084292 0.000000 9 C 4.929723 4.564215 3.129744 0.000000 10 H 5.895839 5.628113 3.879849 1.087099 0.000000 11 H 5.224869 4.527352 3.838390 1.092759 1.785584 12 H 4.376286 4.341622 2.703520 1.092136 1.788942 11 12 11 H 0.000000 12 H 1.755139 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2759626 2.2445372 1.9195777 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6905304480 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.002952 -0.026907 0.001417 Rot= 0.999996 0.002921 0.000156 -0.000564 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556985980 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000695863 -0.001559371 0.000836936 2 6 0.000708151 0.002321803 -0.000536202 3 8 0.000316961 -0.001245213 -0.001845127 4 6 -0.000314100 0.000488243 0.001520228 5 6 -0.000026305 -0.000090486 0.000008643 6 1 0.000003572 0.000020565 -0.000010653 7 1 0.000017841 0.000040487 -0.000000302 8 1 0.000021652 -0.000021382 0.000009694 9 6 0.000010553 0.000046298 0.000022917 10 1 0.000014123 0.000010831 -0.000020105 11 1 0.000007455 -0.000010009 -0.000001131 12 1 -0.000064039 -0.000001765 0.000015103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321803 RMS 0.000697619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002252203 RMS 0.000452189 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-04 DEPred=-1.17D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 5.9970D-01 2.4092D-01 Trust test= 9.96D-01 RLast= 8.03D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00400 0.02709 0.03169 0.03818 Eigenvalues --- 0.04643 0.05997 0.06732 0.10737 0.11621 Eigenvalues --- 0.12565 0.13194 0.14828 0.15239 0.17563 Eigenvalues --- 0.19034 0.21243 0.25648 0.32842 0.33834 Eigenvalues --- 0.34816 0.34937 0.35370 0.35826 0.35924 Eigenvalues --- 0.36738 0.41691 0.61252 0.967421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.71175849D-07 EMin= 1.39962775D-03 Quartic linear search produced a step of 0.00338. Iteration 1 RMS(Cart)= 0.00143395 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25241 0.00007 -0.00000 0.00007 0.00007 2.25248 R2 2.63581 0.00008 -0.00001 -0.00009 -0.00010 2.63571 R3 2.83910 0.00005 0.00001 0.00018 0.00018 2.83928 R4 2.59908 0.00009 -0.00000 0.00006 0.00006 2.59913 R5 2.50169 -0.00000 -0.00000 -0.00003 -0.00003 2.50166 R6 2.05122 -0.00003 -0.00000 -0.00005 -0.00005 2.05117 R7 2.04152 0.00002 -0.00000 0.00005 0.00005 2.04157 R8 2.04478 -0.00003 -0.00000 -0.00008 -0.00008 2.04471 R9 2.05432 -0.00000 -0.00000 0.00000 -0.00000 2.05432 R10 2.06501 0.00000 0.00000 0.00004 0.00004 2.06505 R11 2.06384 -0.00003 -0.00000 -0.00011 -0.00011 2.06373 A1 2.09801 0.00003 -0.00002 0.00005 0.00003 2.09804 A2 2.20062 -0.00013 0.00001 -0.00040 -0.00039 2.20023 A3 1.98318 0.00006 0.00003 0.00032 0.00034 1.98352 A4 2.05917 0.00024 0.00002 0.00126 0.00128 2.06045 A5 2.12817 0.00001 -0.00000 0.00003 0.00002 2.12820 A6 2.00876 0.00001 0.00000 0.00002 0.00002 2.00878 A7 2.14510 -0.00002 -0.00000 -0.00006 -0.00006 2.14504 A8 2.08622 -0.00004 0.00000 -0.00035 -0.00034 2.08588 A9 2.12260 0.00005 -0.00000 0.00046 0.00046 2.12305 A10 2.07409 -0.00001 0.00000 -0.00011 -0.00011 2.07399 A11 1.92250 -0.00004 -0.00001 -0.00039 -0.00040 1.92211 A12 1.90050 -0.00002 -0.00000 -0.00022 -0.00022 1.90027 A13 1.92849 0.00009 0.00001 0.00078 0.00079 1.92928 A14 1.91977 0.00002 -0.00000 -0.00007 -0.00007 1.91971 A15 1.92598 -0.00003 -0.00000 -0.00010 -0.00010 1.92588 A16 1.86565 -0.00002 0.00000 0.00002 0.00002 1.86567 D1 1.88496 0.00225 0.00000 0.00000 -0.00000 1.88496 D2 -1.30947 0.00141 0.00014 -0.00055 -0.00041 -1.30988 D3 -0.10242 -0.00045 0.00004 -0.00226 -0.00222 -0.10464 D4 2.00420 -0.00046 0.00003 -0.00272 -0.00269 2.00150 D5 -2.23492 -0.00044 0.00004 -0.00239 -0.00235 -2.23727 D6 3.09568 0.00045 -0.00011 -0.00169 -0.00180 3.09388 D7 -1.08089 0.00044 -0.00012 -0.00215 -0.00227 -1.08316 D8 0.96318 0.00046 -0.00011 -0.00182 -0.00193 0.96125 D9 2.85281 0.00000 0.00006 -0.00004 0.00003 2.85283 D10 -0.33888 -0.00001 0.00006 -0.00037 -0.00031 -0.33918 D11 3.08263 -0.00001 -0.00001 -0.00011 -0.00011 3.08252 D12 -0.03354 -0.00002 -0.00001 -0.00046 -0.00047 -0.03400 D13 -0.00492 0.00001 -0.00000 0.00025 0.00025 -0.00468 D14 -3.12110 -0.00000 -0.00000 -0.00011 -0.00011 -3.12120 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004230 0.001800 NO RMS Displacement 0.001434 0.001200 NO Predicted change in Energy=-2.790954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.463190 -1.049172 -0.016112 2 6 0 -0.073997 -0.609262 1.021088 3 8 0 1.218009 -0.893182 1.463195 4 6 0 2.149535 0.118238 1.431237 5 6 0 3.282733 0.048354 2.112035 6 1 0 4.011188 0.840333 2.015656 7 1 0 3.511213 -0.796068 2.748823 8 1 0 1.907525 0.946334 0.772565 9 6 0 -0.879153 0.203693 1.994882 10 1 0 -1.855271 0.432053 1.574368 11 1 0 -0.994989 -0.365975 2.920206 12 1 0 -0.352063 1.124655 2.253035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191963 0.000000 3 O 2.244796 1.394757 0.000000 4 C 3.206866 2.375199 1.375402 0.000000 5 C 4.445842 3.590301 2.360205 1.323823 0.000000 6 H 5.264824 4.447385 3.333488 2.080558 1.080355 7 H 4.848175 3.984181 2.630790 2.103843 1.082013 8 H 3.197553 2.531417 2.082360 1.085431 2.119374 9 C 2.405575 1.502481 2.425678 3.081874 4.166432 10 H 2.580997 2.136210 3.348680 4.019631 5.180289 11 H 3.061296 2.124633 2.701516 3.512765 4.373067 12 H 3.144344 2.145107 2.675937 2.818904 3.793422 6 7 8 9 10 6 H 0.000000 7 H 1.861537 0.000000 8 H 2.445794 3.084376 0.000000 9 C 4.931651 4.565443 3.132275 0.000000 10 H 5.897183 5.629101 3.881495 1.087099 0.000000 11 H 5.228308 4.529924 3.841758 1.092779 1.785557 12 H 4.378944 4.342798 2.707273 1.092079 1.788831 11 12 11 H 0.000000 12 H 1.755121 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2780551 2.2433725 1.9186696 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6688861804 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000258 -0.000395 0.000316 Rot= 1.000000 0.000108 -0.000061 -0.000012 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556986273 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000652508 -0.001551190 0.000873533 2 6 0.000724326 0.002413951 -0.000563699 3 8 0.000330670 -0.001304545 -0.001802242 4 6 -0.000411538 0.000452738 0.001486921 5 6 -0.000002496 -0.000018532 0.000010575 6 1 0.000002027 0.000006237 -0.000002670 7 1 0.000002918 0.000007933 -0.000002699 8 1 0.000003238 -0.000008453 0.000003293 9 6 0.000009400 0.000001705 0.000004649 10 1 -0.000000419 0.000004267 -0.000001419 11 1 0.000001454 -0.000005123 -0.000002781 12 1 -0.000007073 0.000001014 -0.000003461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413951 RMS 0.000705337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262294 RMS 0.000451225 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.93D-07 DEPred=-2.79D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.79D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00137 0.00398 0.02707 0.03168 0.03825 Eigenvalues --- 0.04642 0.05992 0.06701 0.10631 0.11583 Eigenvalues --- 0.12597 0.13172 0.14443 0.15688 0.17676 Eigenvalues --- 0.19110 0.21225 0.25656 0.32873 0.33839 Eigenvalues --- 0.34828 0.34890 0.35406 0.35827 0.35934 Eigenvalues --- 0.36604 0.41262 0.61216 0.960451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25150857D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00624 -0.00624 Iteration 1 RMS(Cart)= 0.00052077 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25248 0.00003 0.00000 0.00002 0.00002 2.25250 R2 2.63571 0.00001 -0.00000 0.00003 0.00003 2.63574 R3 2.83928 -0.00000 0.00000 -0.00001 -0.00001 2.83927 R4 2.59913 0.00001 0.00000 0.00004 0.00004 2.59918 R5 2.50166 0.00000 -0.00000 0.00000 0.00000 2.50167 R6 2.05117 -0.00001 -0.00000 -0.00002 -0.00002 2.05115 R7 2.04157 0.00001 0.00000 0.00002 0.00002 2.04160 R8 2.04471 -0.00001 -0.00000 -0.00002 -0.00002 2.04468 R9 2.05432 0.00000 -0.00000 0.00001 0.00001 2.05433 R10 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R11 2.06373 -0.00000 -0.00000 -0.00001 -0.00001 2.06372 A1 2.09804 0.00003 0.00000 -0.00000 -0.00000 2.09804 A2 2.20023 -0.00006 -0.00000 0.00001 0.00001 2.20024 A3 1.98352 -0.00001 0.00000 -0.00001 -0.00001 1.98352 A4 2.06045 0.00000 0.00001 -0.00003 -0.00003 2.06043 A5 2.12820 0.00000 0.00000 0.00002 0.00002 2.12821 A6 2.00878 -0.00000 0.00000 -0.00003 -0.00003 2.00875 A7 2.14504 -0.00000 -0.00000 0.00001 0.00000 2.14505 A8 2.08588 -0.00001 -0.00000 -0.00008 -0.00008 2.08580 A9 2.12305 0.00001 0.00000 0.00009 0.00009 2.12315 A10 2.07399 -0.00000 -0.00000 -0.00001 -0.00002 2.07397 A11 1.92211 0.00000 -0.00000 -0.00000 -0.00001 1.92210 A12 1.90027 -0.00001 -0.00000 -0.00005 -0.00005 1.90022 A13 1.92928 0.00001 0.00000 0.00003 0.00004 1.92932 A14 1.91971 0.00000 -0.00000 0.00002 0.00002 1.91973 A15 1.92588 -0.00001 -0.00000 -0.00004 -0.00004 1.92583 A16 1.86567 0.00000 0.00000 0.00004 0.00004 1.86571 D1 1.88496 0.00226 -0.00000 0.00000 0.00000 1.88496 D2 -1.30988 0.00143 -0.00000 -0.00002 -0.00002 -1.30990 D3 -0.10464 -0.00045 -0.00001 0.00001 -0.00000 -0.10464 D4 2.00150 -0.00045 -0.00002 0.00000 -0.00001 2.00149 D5 -2.23727 -0.00044 -0.00001 0.00005 0.00003 -2.23724 D6 3.09388 0.00044 -0.00001 0.00003 0.00002 3.09390 D7 -1.08316 0.00044 -0.00001 0.00002 0.00001 -1.08315 D8 0.96125 0.00045 -0.00001 0.00007 0.00005 0.96130 D9 2.85283 -0.00000 0.00000 -0.00083 -0.00083 2.85200 D10 -0.33918 -0.00000 -0.00000 -0.00092 -0.00092 -0.34011 D11 3.08252 -0.00000 -0.00000 -0.00009 -0.00009 3.08243 D12 -0.03400 -0.00000 -0.00000 -0.00008 -0.00008 -0.03409 D13 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D14 -3.12120 0.00000 -0.00000 0.00001 0.00001 -3.12119 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-5.756217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.192 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3948 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5025 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3754 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3238 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2089 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.0641 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 113.6474 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0553 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9367 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.0947 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9019 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5119 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.642 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8308 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.1286 -DE/DX = 0.0 ! ! A12 A(2,9,11) 108.8776 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.5399 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.991 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.3446 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8949 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.0 -DE/DX = 0.0023 ! ! D2 D(9,2,3,4) -75.0507 -DE/DX = 0.0014 ! ! D3 D(1,2,9,10) -5.9952 -DE/DX = -0.0004 ! ! D4 D(1,2,9,11) 114.6777 -DE/DX = -0.0004 ! ! D5 D(1,2,9,12) -128.1862 -DE/DX = -0.0004 ! ! D6 D(3,2,9,10) 177.2664 -DE/DX = 0.0004 ! ! D7 D(3,2,9,11) -62.0607 -DE/DX = 0.0004 ! ! D8 D(3,2,9,12) 55.0754 -DE/DX = 0.0004 ! ! D9 D(2,3,4,5) 163.4553 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -19.4338 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.6155 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.9483 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.2681 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.8318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02751022 RMS(Int)= 0.01017358 Iteration 2 RMS(Cart)= 0.00044308 RMS(Int)= 0.01016633 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.01016633 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01016633 Iteration 1 RMS(Cart)= 0.01062809 RMS(Int)= 0.00392345 Iteration 2 RMS(Cart)= 0.00410317 RMS(Int)= 0.00436294 Iteration 3 RMS(Cart)= 0.00158233 RMS(Int)= 0.00473187 Iteration 4 RMS(Cart)= 0.00060996 RMS(Int)= 0.00489634 Iteration 5 RMS(Cart)= 0.00023509 RMS(Int)= 0.00496261 Iteration 6 RMS(Cart)= 0.00009060 RMS(Int)= 0.00498856 Iteration 7 RMS(Cart)= 0.00003492 RMS(Int)= 0.00499862 Iteration 8 RMS(Cart)= 0.00001346 RMS(Int)= 0.00500251 Iteration 9 RMS(Cart)= 0.00000519 RMS(Int)= 0.00500401 Iteration 10 RMS(Cart)= 0.00000200 RMS(Int)= 0.00500459 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00500481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.498837 -1.099543 0.001328 2 6 0 -0.074850 -0.616978 1.005539 3 8 0 1.223092 -0.900522 1.430238 4 6 0 2.137972 0.126498 1.444163 5 6 0 3.274029 0.043173 2.118669 6 1 0 3.989225 0.850724 2.058161 7 1 0 3.518025 -0.826457 2.714578 8 1 0 1.880742 0.980665 0.825666 9 6 0 -0.859819 0.212350 1.982022 10 1 0 -1.849446 0.422115 1.583905 11 1 0 -0.944371 -0.335830 2.923632 12 1 0 -0.334221 1.143804 2.203075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192088 0.000000 3 O 2.246426 1.394783 0.000000 4 C 3.246184 2.375232 1.375489 0.000000 5 C 4.474757 3.590243 2.360263 1.323830 0.000000 6 H 5.308182 4.447343 3.333563 2.080537 1.080419 7 H 4.855047 3.984149 2.630919 2.103954 1.082080 8 H 3.266373 2.531631 2.082517 1.085498 2.119433 9 C 2.403023 1.502491 2.425174 3.046870 4.139565 10 H 2.577622 2.136215 3.348652 4.000803 5.165227 11 H 3.053132 2.124662 2.692025 3.450133 4.311207 12 H 3.147601 2.145161 2.683611 2.778956 3.773325 6 7 8 9 10 6 H 0.000000 7 H 1.861679 0.000000 8 H 2.445737 3.084538 0.000000 9 C 4.891477 4.558649 3.072156 0.000000 10 H 5.873560 5.625575 3.847234 1.087134 0.000000 11 H 5.147554 4.494151 3.757111 1.092831 1.785640 12 H 4.335790 4.356990 2.613413 1.092119 1.788886 11 12 11 H 0.000000 12 H 1.755222 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3442759 2.2419718 1.9134884 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6975017495 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.012433 -0.040429 -0.009899 Rot= 0.999989 0.004677 -0.000606 -0.000109 Ang= 0.54 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557356445 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000993271 -0.000742979 0.000315022 2 6 -0.001445524 -0.001596503 0.002708687 3 8 0.000311177 -0.000451347 -0.004623348 4 6 -0.000253911 0.000585741 0.002148878 5 6 -0.000031497 0.000033861 -0.000103536 6 1 0.000018504 -0.000057531 0.000002552 7 1 -0.000029308 0.000045824 -0.000013568 8 1 0.000197126 -0.000046077 0.000120827 9 6 0.000455513 0.002084595 -0.000551625 10 1 0.000132976 0.000133464 -0.000052416 11 1 0.000172235 -0.000190487 -0.000268984 12 1 -0.000520562 0.000201439 0.000317509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004623348 RMS 0.001128369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944177 RMS 0.000781845 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00137 0.00398 0.02707 0.03168 0.03823 Eigenvalues --- 0.04642 0.05992 0.06701 0.10631 0.11583 Eigenvalues --- 0.12595 0.13168 0.14442 0.15692 0.17677 Eigenvalues --- 0.19095 0.21217 0.25642 0.32848 0.33836 Eigenvalues --- 0.34821 0.34890 0.35404 0.35827 0.35934 Eigenvalues --- 0.36600 0.41263 0.61215 0.960451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.16438469D-04 EMin= 1.37071024D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02022583 RMS(Int)= 0.00022548 Iteration 2 RMS(Cart)= 0.00031918 RMS(Int)= 0.00007196 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007196 Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000876 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000906 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25272 -0.00032 0.00000 0.00034 0.00034 2.25306 R2 2.63576 -0.00058 0.00000 -0.00358 -0.00358 2.63218 R3 2.83930 0.00074 0.00000 0.00189 0.00189 2.84119 R4 2.59930 0.00038 0.00000 -0.00004 -0.00004 2.59926 R5 2.50168 -0.00010 0.00000 -0.00023 -0.00023 2.50145 R6 2.05129 -0.00015 0.00000 -0.00050 -0.00050 2.05079 R7 2.04170 -0.00003 0.00000 -0.00005 -0.00005 2.04165 R8 2.04484 -0.00005 0.00000 -0.00021 -0.00021 2.04462 R9 2.05439 -0.00008 0.00000 -0.00014 -0.00014 2.05424 R10 2.06515 -0.00015 0.00000 -0.00001 -0.00001 2.06514 R11 2.06381 -0.00001 0.00000 -0.00064 -0.00064 2.06317 A1 2.10039 -0.00206 0.00000 -0.00673 -0.00699 2.09340 A2 2.19581 0.00072 0.00000 0.00187 0.00162 2.19742 A3 1.98285 0.00141 0.00000 0.00841 0.00816 1.99101 A4 2.06036 0.00120 0.00000 0.00717 0.00717 2.06753 A5 2.12816 -0.00012 0.00000 -0.00088 -0.00088 2.12727 A6 2.00882 0.00024 0.00000 0.00136 0.00136 2.01018 A7 2.14504 -0.00013 0.00000 -0.00057 -0.00057 2.14447 A8 2.08574 0.00006 0.00000 0.00015 0.00015 2.08589 A9 2.12314 -0.00004 0.00000 0.00026 0.00026 2.12339 A10 2.07404 -0.00002 0.00000 -0.00040 -0.00040 2.07364 A11 1.92206 -0.00012 0.00000 -0.00253 -0.00253 1.91953 A12 1.90025 -0.00064 0.00000 -0.00075 -0.00075 1.89949 A13 1.92931 0.00105 0.00000 0.00541 0.00541 1.93472 A14 1.91973 0.00021 0.00000 -0.00086 -0.00087 1.91886 A15 1.92587 -0.00041 0.00000 -0.00162 -0.00162 1.92425 A16 1.86571 -0.00009 0.00000 0.00045 0.00045 1.86616 D1 1.98967 0.00203 0.00000 0.00000 0.00000 1.98968 D2 -1.24406 0.00294 0.00000 0.03951 0.03939 -1.20468 D3 -0.12520 0.00048 0.00000 0.01387 0.01391 -0.11129 D4 1.98092 0.00026 0.00000 0.01078 0.01082 1.99174 D5 -2.25780 0.00037 0.00000 0.01399 0.01404 -2.24377 D6 3.11447 -0.00033 0.00000 -0.02768 -0.02772 3.08675 D7 -1.06259 -0.00055 0.00000 -0.03077 -0.03081 -1.09341 D8 0.98186 -0.00044 0.00000 -0.02755 -0.02759 0.95427 D9 2.85199 0.00006 0.00000 0.01120 0.01120 2.86319 D10 -0.34012 -0.00001 0.00000 0.00930 0.00930 -0.33082 D11 3.08243 -0.00006 0.00000 -0.00215 -0.00215 3.08028 D12 -0.03409 -0.00005 0.00000 -0.00240 -0.00240 -0.03648 D13 -0.00468 0.00001 0.00000 -0.00016 -0.00016 -0.00483 D14 -3.12119 0.00001 0.00000 -0.00040 -0.00040 -3.12159 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.060996 0.001800 NO RMS Displacement 0.020303 0.001200 NO Predicted change in Energy=-1.083870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.492079 -1.113618 0.007854 2 6 0 -0.076186 -0.634120 1.017119 3 8 0 1.226696 -0.903503 1.429520 4 6 0 2.133334 0.130562 1.454609 5 6 0 3.278447 0.040620 2.112508 6 1 0 3.987781 0.853838 2.059883 7 1 0 3.535745 -0.839362 2.687039 8 1 0 1.863264 0.995885 0.857944 9 6 0 -0.860283 0.215902 1.977920 10 1 0 -1.843537 0.430438 1.566969 11 1 0 -0.960914 -0.322104 2.923801 12 1 0 -0.330727 1.145463 2.195811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192267 0.000000 3 O 2.240417 1.392890 0.000000 4 C 3.245594 2.378679 1.375468 0.000000 5 C 4.469754 3.592869 2.359559 1.323708 0.000000 6 H 5.305738 4.451652 3.333046 2.080495 1.080393 7 H 4.845267 3.984571 2.630053 2.103899 1.081968 8 H 3.274186 2.538448 2.083168 1.085232 2.118774 9 C 2.405069 1.503490 2.430903 3.040210 4.144625 10 H 2.577089 2.135216 3.350316 3.989743 5.165683 11 H 3.057621 2.124979 2.712294 3.455113 4.331506 12 H 3.149070 2.149656 2.685336 2.766044 3.775414 6 7 8 9 10 6 H 0.000000 7 H 1.861340 0.000000 8 H 2.445078 3.083976 0.000000 9 C 4.890542 4.576187 3.046379 0.000000 10 H 5.867410 5.639470 3.816126 1.087058 0.000000 11 H 5.159340 4.532500 3.739097 1.092826 1.785031 12 H 4.330477 4.373835 2.574074 1.091783 1.787539 11 12 11 H 0.000000 12 H 1.755237 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3320615 2.2441003 1.9128502 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7140445605 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001911 -0.020051 0.001474 Rot= 0.999998 0.002155 -0.000015 -0.000466 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557464444 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000928727 -0.002168033 0.001397506 2 6 0.001054167 0.003271281 -0.000928148 3 8 0.000448435 -0.001543364 -0.002699179 4 6 -0.000585889 0.000430638 0.002238603 5 6 0.000058684 0.000062849 -0.000000461 6 1 -0.000003869 -0.000008561 0.000001526 7 1 -0.000030853 -0.000028141 -0.000000782 8 1 0.000012231 -0.000009276 -0.000008631 9 6 -0.000017292 0.000006053 -0.000019365 10 1 0.000010614 -0.000015094 -0.000000009 11 1 -0.000005666 0.000011944 0.000009746 12 1 -0.000011836 -0.000010295 0.000009193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271281 RMS 0.000994566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271056 RMS 0.000653325 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-04 DEPred=-1.08D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 5.9970D-01 2.1193D-01 Trust test= 9.96D-01 RLast= 7.06D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00399 0.02707 0.03168 0.03870 Eigenvalues --- 0.04642 0.05992 0.06684 0.10632 0.11585 Eigenvalues --- 0.12600 0.13176 0.14453 0.15612 0.17622 Eigenvalues --- 0.19081 0.21216 0.25631 0.32800 0.33840 Eigenvalues --- 0.34816 0.34888 0.35399 0.35827 0.35933 Eigenvalues --- 0.36597 0.41229 0.61214 0.960481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.44858358D-07 EMin= 1.37190648D-03 Quartic linear search produced a step of 0.00207. Iteration 1 RMS(Cart)= 0.00176524 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25306 0.00001 0.00000 0.00005 0.00005 2.25311 R2 2.63218 -0.00002 -0.00001 -0.00022 -0.00023 2.63196 R3 2.84119 0.00001 0.00000 0.00003 0.00004 2.84122 R4 2.59926 0.00001 -0.00000 -0.00000 -0.00000 2.59926 R5 2.50145 0.00002 -0.00000 0.00002 0.00002 2.50147 R6 2.05079 -0.00001 -0.00000 -0.00001 -0.00001 2.05078 R7 2.04165 -0.00001 -0.00000 -0.00002 -0.00002 2.04162 R8 2.04462 0.00002 -0.00000 0.00004 0.00004 2.04466 R9 2.05424 -0.00001 -0.00000 -0.00003 -0.00003 2.05422 R10 2.06514 0.00000 -0.00000 0.00001 0.00001 2.06515 R11 2.06317 -0.00001 -0.00000 -0.00003 -0.00003 2.06314 A1 2.09340 0.00007 -0.00001 0.00013 0.00012 2.09352 A2 2.19742 -0.00015 0.00000 -0.00036 -0.00036 2.19707 A3 1.99101 0.00003 0.00002 0.00022 0.00023 1.99124 A4 2.06753 0.00018 0.00001 0.00088 0.00089 2.06843 A5 2.12727 -0.00001 -0.00000 -0.00014 -0.00014 2.12713 A6 2.01018 0.00001 0.00000 0.00001 0.00002 2.01020 A7 2.14447 0.00000 -0.00000 0.00011 0.00011 2.14458 A8 2.08589 0.00003 0.00000 0.00021 0.00021 2.08610 A9 2.12339 -0.00006 0.00000 -0.00034 -0.00034 2.12305 A10 2.07364 0.00002 -0.00000 0.00013 0.00013 2.07377 A11 1.91953 -0.00002 -0.00001 -0.00021 -0.00022 1.91932 A12 1.89949 0.00002 -0.00000 0.00017 0.00016 1.89966 A13 1.93472 0.00002 0.00001 0.00015 0.00017 1.93488 A14 1.91886 -0.00001 -0.00000 -0.00007 -0.00007 1.91878 A15 1.92425 0.00000 -0.00000 0.00003 0.00003 1.92427 A16 1.86616 -0.00002 0.00000 -0.00006 -0.00006 1.86609 D1 1.98968 0.00327 0.00000 0.00000 -0.00000 1.98968 D2 -1.20468 0.00205 0.00008 -0.00015 -0.00006 -1.20474 D3 -0.11129 -0.00064 0.00003 0.00013 0.00016 -0.11113 D4 1.99174 -0.00065 0.00002 0.00002 0.00004 1.99178 D5 -2.24377 -0.00065 0.00003 0.00013 0.00016 -2.24360 D6 3.08675 0.00065 -0.00006 0.00027 0.00021 3.08696 D7 -1.09341 0.00065 -0.00006 0.00016 0.00009 -1.09331 D8 0.95427 0.00065 -0.00006 0.00027 0.00021 0.95448 D9 2.86319 -0.00001 0.00002 -0.00275 -0.00273 2.86046 D10 -0.33082 -0.00002 0.00002 -0.00311 -0.00309 -0.33391 D11 3.08028 -0.00001 -0.00000 -0.00042 -0.00043 3.07985 D12 -0.03648 -0.00001 -0.00000 -0.00035 -0.00035 -0.03684 D13 -0.00483 0.00000 -0.00000 -0.00003 -0.00003 -0.00486 D14 -3.12159 0.00000 -0.00000 0.00005 0.00005 -3.12155 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005536 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-1.761139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.492940 -1.112900 0.007736 2 6 0 -0.076301 -0.633728 1.016881 3 8 0 1.226893 -0.902774 1.428111 4 6 0 2.134032 0.130847 1.453331 5 6 0 3.278110 0.040886 2.113049 6 1 0 3.988347 0.853300 2.060429 7 1 0 3.533530 -0.838680 2.689092 8 1 0 1.865462 0.995487 0.855015 9 6 0 -0.860281 0.215514 1.978498 10 1 0 -1.843893 0.429418 1.568110 11 1 0 -0.960108 -0.322756 2.924318 12 1 0 -0.331311 1.145386 2.196406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192294 0.000000 3 O 2.240411 1.392771 0.000000 4 C 3.246172 2.379209 1.375467 0.000000 5 C 4.470389 3.592877 2.359476 1.323721 0.000000 6 H 5.306733 4.452146 3.333054 2.080622 1.080380 7 H 4.845341 3.983614 2.629592 2.103731 1.081989 8 H 3.274940 2.539879 2.083172 1.085225 2.118841 9 C 2.404896 1.503511 2.431006 3.041197 4.144259 10 H 2.576545 2.135068 3.350233 3.990764 5.165542 11 H 3.057617 2.125120 2.712568 3.455902 4.330460 12 H 3.149008 2.149781 2.685747 2.767555 3.775551 6 7 8 9 10 6 H 0.000000 7 H 1.861416 0.000000 8 H 2.445379 3.083903 0.000000 9 C 4.891081 4.574041 3.049631 0.000000 10 H 5.868310 5.637495 3.819457 1.087044 0.000000 11 H 5.159129 4.529270 3.742142 1.092829 1.784976 12 H 4.331656 4.372213 2.578296 1.091767 1.787532 11 12 11 H 0.000000 12 H 1.755188 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3329546 2.2437217 1.9125831 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7069301752 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000556 0.001399 -0.000052 Rot= 1.000000 -0.000184 -0.000074 -0.000027 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557464643 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000886394 -0.002180373 0.001399984 2 6 0.001007429 0.003335188 -0.000949757 3 8 0.000475197 -0.001612051 -0.002673511 4 6 -0.000602537 0.000453738 0.002228858 5 6 0.000024302 0.000026003 0.000001650 6 1 -0.000004724 -0.000001447 -0.000000181 7 1 -0.000012988 -0.000011379 -0.000002195 8 1 -0.000004377 -0.000003000 -0.000008648 9 6 -0.000006712 -0.000006806 -0.000002037 10 1 0.000002078 -0.000004063 0.000001608 11 1 0.000001205 0.000004485 0.000004721 12 1 0.000007522 -0.000000296 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335188 RMS 0.001000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003278982 RMS 0.000654030 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-07 DEPred=-1.76D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.34D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00136 0.00346 0.02704 0.03169 0.03873 Eigenvalues --- 0.04644 0.06033 0.06694 0.10280 0.11502 Eigenvalues --- 0.12665 0.13194 0.14238 0.16258 0.17122 Eigenvalues --- 0.18959 0.21342 0.25631 0.32805 0.33873 Eigenvalues --- 0.34845 0.34904 0.35408 0.35827 0.35936 Eigenvalues --- 0.36947 0.42534 0.61189 0.960821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.14487483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61978 -0.61978 Iteration 1 RMS(Cart)= 0.00118908 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25311 0.00000 0.00003 -0.00002 0.00001 2.25312 R2 2.63196 -0.00003 -0.00014 0.00007 -0.00007 2.63189 R3 2.84122 -0.00000 0.00002 -0.00003 -0.00001 2.84122 R4 2.59926 -0.00001 -0.00000 -0.00000 -0.00000 2.59926 R5 2.50147 0.00000 0.00001 -0.00001 0.00001 2.50148 R6 2.05078 0.00000 -0.00001 0.00002 0.00002 2.05079 R7 2.04162 -0.00000 -0.00001 -0.00000 -0.00002 2.04161 R8 2.04466 0.00001 0.00002 -0.00000 0.00002 2.04468 R9 2.05422 -0.00000 -0.00002 0.00000 -0.00001 2.05420 R10 2.06515 0.00000 0.00000 -0.00002 -0.00001 2.06514 R11 2.06314 0.00000 -0.00002 0.00005 0.00003 2.06317 A1 2.09352 0.00004 0.00007 -0.00006 0.00001 2.09353 A2 2.19707 -0.00008 -0.00022 0.00024 0.00002 2.19708 A3 1.99124 -0.00002 0.00015 -0.00017 -0.00003 1.99121 A4 2.06843 0.00000 0.00055 -0.00051 0.00005 2.06848 A5 2.12713 0.00001 -0.00009 0.00010 0.00001 2.12714 A6 2.01020 -0.00001 0.00001 -0.00010 -0.00009 2.01011 A7 2.14458 0.00000 0.00007 -0.00000 0.00006 2.14464 A8 2.08610 0.00001 0.00013 -0.00004 0.00010 2.08620 A9 2.12305 -0.00002 -0.00021 0.00002 -0.00019 2.12287 A10 2.07377 0.00001 0.00008 0.00001 0.00009 2.07386 A11 1.91932 0.00000 -0.00013 0.00014 0.00000 1.91932 A12 1.89966 0.00001 0.00010 0.00004 0.00015 1.89980 A13 1.93488 -0.00001 0.00010 -0.00027 -0.00017 1.93472 A14 1.91878 -0.00000 -0.00005 0.00012 0.00008 1.91886 A15 1.92427 0.00001 0.00002 -0.00003 -0.00001 1.92426 A16 1.86609 -0.00000 -0.00004 -0.00001 -0.00005 1.86605 D1 1.98968 0.00328 -0.00000 0.00000 0.00000 1.98968 D2 -1.20474 0.00207 -0.00004 0.00013 0.00009 -1.20465 D3 -0.11113 -0.00064 0.00010 0.00102 0.00113 -0.11000 D4 1.99178 -0.00064 0.00003 0.00129 0.00131 1.99310 D5 -2.24360 -0.00065 0.00010 0.00115 0.00125 -2.24236 D6 3.08696 0.00065 0.00013 0.00090 0.00103 3.08798 D7 -1.09331 0.00065 0.00006 0.00116 0.00122 -1.09210 D8 0.95448 0.00065 0.00013 0.00102 0.00115 0.95563 D9 2.86046 -0.00001 -0.00169 0.00000 -0.00169 2.85877 D10 -0.33391 -0.00001 -0.00192 0.00004 -0.00187 -0.33579 D11 3.07985 0.00000 -0.00026 0.00007 -0.00019 3.07966 D12 -0.03684 0.00000 -0.00022 0.00008 -0.00014 -0.03698 D13 -0.00486 0.00000 -0.00002 0.00003 0.00001 -0.00485 D14 -3.12155 0.00000 0.00003 0.00003 0.00006 -3.12149 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003068 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-2.313212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.493363 -1.112096 0.007216 2 6 0 -0.076375 -0.633507 1.016499 3 8 0 1.226915 -0.902803 1.427147 4 6 0 2.134128 0.130745 1.452681 5 6 0 3.277574 0.041042 2.113537 6 1 0 3.988066 0.853232 2.061071 7 1 0 3.532141 -0.838274 2.690358 8 1 0 1.866219 0.994982 0.853471 9 6 0 -0.859954 0.215311 1.978810 10 1 0 -1.844074 0.428606 1.569345 11 1 0 -0.958484 -0.322767 2.924870 12 1 0 -0.331250 1.145526 2.195972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192300 0.000000 3 O 2.240393 1.392737 0.000000 4 C 3.246187 2.379214 1.375467 0.000000 5 C 4.470601 3.592698 2.359487 1.323724 0.000000 6 H 5.306980 4.452100 3.333088 2.080676 1.080372 7 H 4.845504 3.983104 2.629436 2.103635 1.082000 8 H 3.274683 2.540123 2.083123 1.085234 2.118889 9 C 2.404908 1.503506 2.430953 3.041134 4.143387 10 H 2.576515 2.135060 3.350200 3.991043 5.165039 11 H 3.058117 2.125218 2.712117 3.455034 4.328372 12 H 3.148617 2.149669 2.686005 2.767734 3.774956 6 7 8 9 10 6 H 0.000000 7 H 1.861468 0.000000 8 H 2.445531 3.083873 0.000000 9 C 4.890502 4.572400 3.050622 0.000000 10 H 5.868215 5.636075 3.820933 1.087037 0.000000 11 H 5.157274 4.526197 3.742472 1.092824 1.785015 12 H 4.331296 4.371003 2.579504 1.091782 1.787532 11 12 11 H 0.000000 12 H 1.755163 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3324147 2.2439262 1.9127307 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7094270862 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000236 0.001162 -0.000199 Rot= 1.000000 -0.000179 -0.000015 -0.000002 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557464672 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000886468 -0.002179979 0.001399941 2 6 0.000991519 0.003334565 -0.000953633 3 8 0.000492216 -0.001624437 -0.002662556 4 6 -0.000599525 0.000470438 0.002218036 5 6 0.000005316 0.000002575 0.000002018 6 1 -0.000002293 0.000000965 -0.000001247 7 1 -0.000002687 -0.000001448 -0.000000904 8 1 -0.000001893 -0.000001355 -0.000002799 9 6 0.000001333 -0.000001822 0.000001172 10 1 -0.000000192 -0.000000068 0.000000329 11 1 0.000000907 0.000000290 0.000001258 12 1 0.000001767 0.000000276 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334565 RMS 0.000999731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003278748 RMS 0.000653946 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.91D-08 DEPred=-2.31D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.87D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00111 0.00322 0.02697 0.03168 0.03897 Eigenvalues --- 0.04643 0.06008 0.06696 0.10409 0.11474 Eigenvalues --- 0.12672 0.13196 0.14332 0.16529 0.17748 Eigenvalues --- 0.18896 0.21259 0.25628 0.32809 0.33871 Eigenvalues --- 0.34740 0.34916 0.35395 0.35841 0.35968 Eigenvalues --- 0.36530 0.42129 0.61215 0.960701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.87713740D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65904 -0.82509 0.16606 Iteration 1 RMS(Cart)= 0.00053611 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25312 0.00000 -0.00000 0.00000 0.00000 2.25312 R2 2.63189 -0.00001 -0.00001 -0.00001 -0.00002 2.63187 R3 2.84122 -0.00000 -0.00001 0.00000 -0.00001 2.84121 R4 2.59926 -0.00000 -0.00000 0.00000 0.00000 2.59926 R5 2.50148 0.00000 0.00000 -0.00000 -0.00000 2.50147 R6 2.05079 0.00000 0.00001 -0.00001 0.00001 2.05080 R7 2.04161 -0.00000 -0.00001 0.00000 -0.00000 2.04160 R8 2.04468 0.00000 0.00001 -0.00000 0.00000 2.04468 R9 2.05420 0.00000 -0.00000 0.00000 -0.00000 2.05420 R10 2.06514 0.00000 -0.00001 0.00000 -0.00001 2.06513 R11 2.06317 0.00000 0.00002 -0.00001 0.00001 2.06318 A1 2.09353 0.00004 -0.00001 -0.00000 -0.00001 2.09352 A2 2.19708 -0.00009 0.00007 -0.00002 0.00005 2.19714 A3 1.99121 -0.00002 -0.00006 0.00002 -0.00004 1.99118 A4 2.06848 -0.00001 -0.00012 0.00008 -0.00004 2.06844 A5 2.12714 0.00000 0.00003 -0.00001 0.00002 2.12717 A6 2.01011 -0.00000 -0.00006 0.00001 -0.00004 2.01007 A7 2.14464 0.00000 0.00002 -0.00001 0.00002 2.14466 A8 2.08620 -0.00000 0.00003 -0.00003 -0.00000 2.08619 A9 2.12287 -0.00000 -0.00007 0.00004 -0.00003 2.12284 A10 2.07386 0.00000 0.00004 -0.00000 0.00003 2.07389 A11 1.91932 0.00000 0.00004 -0.00002 0.00002 1.91934 A12 1.89980 0.00000 0.00007 -0.00001 0.00006 1.89986 A13 1.93472 -0.00000 -0.00014 0.00004 -0.00010 1.93462 A14 1.91886 0.00000 0.00006 -0.00000 0.00006 1.91892 A15 1.92426 0.00000 -0.00001 -0.00002 -0.00003 1.92423 A16 1.86605 0.00000 -0.00002 0.00001 -0.00001 1.86604 D1 1.98968 0.00328 0.00000 0.00000 0.00000 1.98968 D2 -1.20465 0.00207 0.00007 0.00000 0.00007 -1.20457 D3 -0.11000 -0.00064 0.00071 0.00001 0.00073 -0.10927 D4 1.99310 -0.00064 0.00086 -0.00001 0.00085 1.99395 D5 -2.24236 -0.00064 0.00079 0.00003 0.00083 -2.24153 D6 3.08798 0.00064 0.00064 0.00001 0.00066 3.08864 D7 -1.09210 0.00065 0.00079 -0.00001 0.00078 -1.09132 D8 0.95563 0.00064 0.00072 0.00003 0.00075 0.95638 D9 2.85877 -0.00000 -0.00066 0.00003 -0.00063 2.85815 D10 -0.33579 -0.00000 -0.00072 0.00001 -0.00071 -0.33650 D11 3.07966 -0.00000 -0.00006 -0.00002 -0.00007 3.07959 D12 -0.03698 0.00000 -0.00003 -0.00002 -0.00005 -0.03703 D13 -0.00485 0.00000 0.00001 0.00001 0.00002 -0.00483 D14 -3.12149 0.00000 0.00003 0.00001 0.00004 -3.12145 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-4.282847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3927 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5035 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3755 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3237 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0852 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9504 -DE/DX = 0.0 ! ! A2 A(1,2,9) 125.8837 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 114.0881 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.515 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.8764 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.171 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.879 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5303 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6314 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8232 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.9689 -DE/DX = 0.0 ! ! A12 A(2,9,11) 108.8507 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.8512 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.9427 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.2522 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9165 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 114.0 -DE/DX = 0.0033 ! ! D2 D(9,2,3,4) -69.0212 -DE/DX = 0.0021 ! ! D3 D(1,2,9,10) -6.3027 -DE/DX = -0.0006 ! ! D4 D(1,2,9,11) 114.1961 -DE/DX = -0.0006 ! ! D5 D(1,2,9,12) -128.4775 -DE/DX = -0.0006 ! ! D6 D(3,2,9,10) 176.9285 -DE/DX = 0.0006 ! ! D7 D(3,2,9,11) -62.5727 -DE/DX = 0.0006 ! ! D8 D(3,2,9,12) 54.7537 -DE/DX = 0.0006 ! ! D9 D(2,3,4,5) 163.7957 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -19.2392 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.4514 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.1188 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.2778 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02748338 RMS(Int)= 0.01017480 Iteration 2 RMS(Cart)= 0.00044356 RMS(Int)= 0.01016746 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.01016746 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01016746 Iteration 1 RMS(Cart)= 0.01061610 RMS(Int)= 0.00392488 Iteration 2 RMS(Cart)= 0.00409912 RMS(Int)= 0.00436457 Iteration 3 RMS(Cart)= 0.00158114 RMS(Int)= 0.00473379 Iteration 4 RMS(Cart)= 0.00060966 RMS(Int)= 0.00489844 Iteration 5 RMS(Cart)= 0.00023504 RMS(Int)= 0.00496481 Iteration 6 RMS(Cart)= 0.00009061 RMS(Int)= 0.00499080 Iteration 7 RMS(Cart)= 0.00003493 RMS(Int)= 0.00500088 Iteration 8 RMS(Cart)= 0.00001347 RMS(Int)= 0.00500477 Iteration 9 RMS(Cart)= 0.00000519 RMS(Int)= 0.00500628 Iteration 10 RMS(Cart)= 0.00000200 RMS(Int)= 0.00500686 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00500708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.526901 -1.160890 0.027407 2 6 0 -0.076934 -0.640107 1.001148 3 8 0 1.232130 -0.907657 1.394191 4 6 0 2.122615 0.138222 1.466726 5 6 0 3.269645 0.035674 2.119464 6 1 0 3.966750 0.860972 2.103947 7 1 0 3.540346 -0.866027 2.652905 8 1 0 1.838710 1.025680 0.910191 9 6 0 -0.841601 0.223992 1.965083 10 1 0 -1.839369 0.417298 1.579321 11 1 0 -0.906996 -0.291716 2.926407 12 1 0 -0.316853 1.164559 2.144186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192416 0.000000 3 O 2.241966 1.392736 0.000000 4 C 3.283179 2.379196 1.375532 0.000000 5 C 4.496913 3.592618 2.359526 1.323730 0.000000 6 H 5.347228 4.452054 3.333159 2.080685 1.080423 7 H 4.850019 3.982971 2.629441 2.103687 1.082082 8 H 3.340136 2.540238 2.083264 1.085318 2.118969 9 C 2.402399 1.503514 2.430413 3.007041 4.118452 10 H 2.573263 2.135080 3.350206 3.973397 5.151642 11 H 3.050268 2.125324 2.702393 3.390289 4.266459 12 H 3.151600 2.149632 2.693681 2.731909 3.760048 6 7 8 9 10 6 H 0.000000 7 H 1.861639 0.000000 8 H 2.445555 3.084020 0.000000 9 C 4.852347 4.567571 2.989911 0.000000 10 H 5.846632 5.633901 3.787628 1.087069 0.000000 11 H 5.075287 4.492604 3.652336 1.092874 1.785121 12 H 4.294537 4.388628 2.487666 1.091835 1.787603 11 12 11 H 0.000000 12 H 1.755241 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4037979 2.2436780 1.9069059 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7529175851 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.011562 -0.038845 -0.009420 Rot= 0.999989 0.004646 -0.000581 -0.000049 Ang= 0.54 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557983339 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000764653 -0.001277855 0.000622987 2 6 -0.000971678 -0.000749679 0.002597273 3 8 0.000197900 -0.000596265 -0.005276036 4 6 -0.000285053 0.000590833 0.002624060 5 6 -0.000070714 -0.000013716 -0.000097400 6 1 0.000003960 -0.000046352 0.000017862 7 1 -0.000023880 0.000046635 -0.000012868 8 1 0.000237214 -0.000097675 0.000114510 9 6 0.000440947 0.002046887 -0.000583293 10 1 0.000140435 0.000102786 -0.000065559 11 1 0.000157417 -0.000192270 -0.000252512 12 1 -0.000591202 0.000186672 0.000310975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276036 RMS 0.001200342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003279573 RMS 0.000876280 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00111 0.00322 0.02697 0.03168 0.03896 Eigenvalues --- 0.04643 0.06008 0.06696 0.10409 0.11474 Eigenvalues --- 0.12671 0.13191 0.14332 0.16531 0.17749 Eigenvalues --- 0.18883 0.21251 0.25615 0.32786 0.33868 Eigenvalues --- 0.34736 0.34913 0.35394 0.35841 0.35968 Eigenvalues --- 0.36527 0.42131 0.61215 0.960701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.04843133D-04 EMin= 1.10879101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01131363 RMS(Int)= 0.00014737 Iteration 2 RMS(Cart)= 0.00023913 RMS(Int)= 0.00006615 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006615 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000791 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000819 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25334 -0.00024 0.00000 0.00058 0.00058 2.25392 R2 2.63189 -0.00066 0.00000 -0.00448 -0.00448 2.62741 R3 2.84123 0.00078 0.00000 0.00195 0.00195 2.84318 R4 2.59938 0.00041 0.00000 0.00012 0.00012 2.59950 R5 2.50149 -0.00012 0.00000 -0.00030 -0.00030 2.50119 R6 2.05095 -0.00020 0.00000 -0.00055 -0.00055 2.05040 R7 2.04170 -0.00003 0.00000 -0.00011 -0.00011 2.04159 R8 2.04484 -0.00005 0.00000 -0.00011 -0.00011 2.04473 R9 2.05426 -0.00009 0.00000 -0.00021 -0.00021 2.05405 R10 2.06523 -0.00014 0.00000 -0.00015 -0.00015 2.06508 R11 2.06327 -0.00007 0.00000 -0.00058 -0.00058 2.06269 A1 2.09583 -0.00212 0.00000 -0.00693 -0.00717 2.08866 A2 2.19276 0.00061 0.00000 0.00135 0.00112 2.19389 A3 1.99052 0.00155 0.00000 0.00895 0.00872 1.99924 A4 2.06837 0.00148 0.00000 0.00939 0.00939 2.07776 A5 2.12711 -0.00020 0.00000 -0.00140 -0.00140 2.12571 A6 2.01014 0.00030 0.00000 0.00106 0.00105 2.01119 A7 2.14465 -0.00009 0.00000 0.00017 0.00016 2.14481 A8 2.08613 0.00005 0.00000 0.00054 0.00054 2.08668 A9 2.12283 -0.00003 0.00000 -0.00041 -0.00041 2.12242 A10 2.07396 -0.00002 0.00000 -0.00013 -0.00013 2.07383 A11 1.91930 -0.00018 0.00000 -0.00323 -0.00323 1.91607 A12 1.89989 -0.00062 0.00000 0.00055 0.00055 1.90044 A13 1.93460 0.00112 0.00000 0.00496 0.00496 1.93956 A14 1.91892 0.00020 0.00000 -0.00021 -0.00021 1.91871 A15 1.92427 -0.00042 0.00000 -0.00233 -0.00233 1.92193 A16 1.86604 -0.00011 0.00000 0.00040 0.00039 1.86643 D1 2.09439 0.00275 0.00000 0.00000 0.00000 2.09440 D2 -1.13871 0.00328 0.00000 0.03791 0.03780 -1.10090 D3 -0.12983 0.00030 0.00000 0.02597 0.02600 -0.10383 D4 1.97339 0.00006 0.00000 0.02408 0.02412 1.99751 D5 -2.26209 0.00020 0.00000 0.02779 0.02783 -2.23426 D6 3.10921 -0.00011 0.00000 -0.01393 -0.01397 3.09523 D7 -1.07076 -0.00035 0.00000 -0.01582 -0.01586 -1.08662 D8 0.97694 -0.00020 0.00000 -0.01211 -0.01215 0.96480 D9 2.85814 0.00001 0.00000 -0.00882 -0.00882 2.84932 D10 -0.33651 -0.00006 0.00000 -0.01253 -0.01253 -0.34904 D11 3.07959 -0.00003 0.00000 -0.00379 -0.00379 3.07579 D12 -0.03703 -0.00004 0.00000 -0.00391 -0.00391 -0.04094 D13 -0.00483 0.00002 0.00000 0.00018 0.00018 -0.00465 D14 -3.12145 0.00001 0.00000 0.00006 0.00006 -3.12138 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.027097 0.001800 NO RMS Displacement 0.011326 0.001200 NO Predicted change in Energy=-1.024867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.524079 -1.165605 0.029373 2 6 0 -0.078691 -0.652165 1.009473 3 8 0 1.235943 -0.907321 1.383309 4 6 0 2.121449 0.141837 1.469425 5 6 0 3.270045 0.033476 2.118134 6 1 0 3.965858 0.859909 2.111560 7 1 0 3.543274 -0.874320 2.639694 8 1 0 1.834543 1.035176 0.924530 9 6 0 -0.841098 0.225285 1.964708 10 1 0 -1.838859 0.412201 1.576106 11 1 0 -0.906426 -0.278334 2.932332 12 1 0 -0.320418 1.169860 2.132332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192722 0.000000 3 O 2.235516 1.390367 0.000000 4 C 3.283591 2.383822 1.375598 0.000000 5 C 4.494006 3.593503 2.358525 1.323570 0.000000 6 H 5.347685 4.456382 3.332550 2.080820 1.080366 7 H 4.841692 3.978141 2.627426 2.103257 1.082023 8 H 3.347811 2.552410 2.083770 1.085026 2.118669 9 C 2.404287 1.504545 2.436169 3.004822 4.118474 10 H 2.571090 2.133575 3.351525 3.970959 5.151517 11 H 3.059511 2.126566 2.717506 3.388903 4.266504 12 H 3.149335 2.153839 2.701477 2.731115 3.766031 6 7 8 9 10 6 H 0.000000 7 H 1.861465 0.000000 8 H 2.445867 3.083460 0.000000 9 C 4.850890 4.570279 2.982775 0.000000 10 H 5.846528 5.635043 3.782397 1.086957 0.000000 11 H 5.070346 4.498963 3.642731 1.092792 1.784830 12 H 4.297518 4.400477 2.474021 1.091526 1.785805 11 12 11 H 0.000000 12 H 1.755184 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3877101 2.2462154 1.9061619 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7585877101 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.50D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000391 -0.005421 -0.000047 Rot= 1.000000 0.000163 -0.000255 -0.000439 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558086466 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001070636 -0.002535130 0.001741536 2 6 0.001097310 0.003752244 -0.001209188 3 8 0.000609059 -0.001619884 -0.003241825 4 6 -0.000696349 0.000403537 0.002698958 5 6 0.000016283 -0.000018328 0.000016987 6 1 0.000010786 0.000010714 0.000004003 7 1 0.000001788 0.000013150 -0.000003539 8 1 0.000017546 -0.000010219 0.000013252 9 6 0.000023410 0.000017919 -0.000011741 10 1 0.000004780 -0.000009738 -0.000005857 11 1 0.000001461 -0.000005813 0.000006511 12 1 -0.000015437 0.000001547 -0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752244 RMS 0.001164184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003938698 RMS 0.000786014 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-04 DEPred=-1.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 5.9970D-01 2.0361D-01 Trust test= 1.01D+00 RLast= 6.79D-02 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00322 0.02698 0.03168 0.03878 Eigenvalues --- 0.04642 0.06007 0.06685 0.10409 0.11475 Eigenvalues --- 0.12674 0.13196 0.14332 0.16531 0.17720 Eigenvalues --- 0.18903 0.21237 0.25637 0.32903 0.33871 Eigenvalues --- 0.34721 0.34922 0.35399 0.35841 0.35970 Eigenvalues --- 0.36537 0.42087 0.61214 0.961001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.24273106D-07 EMin= 1.10552191D-03 Quartic linear search produced a step of 0.01102. Iteration 1 RMS(Cart)= 0.00395517 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25392 0.00006 0.00001 0.00006 0.00006 2.25398 R2 2.62741 0.00005 -0.00005 0.00006 0.00001 2.62742 R3 2.84318 -0.00002 0.00002 -0.00007 -0.00005 2.84313 R4 2.59950 0.00006 0.00000 0.00012 0.00013 2.59963 R5 2.50119 0.00003 -0.00000 0.00004 0.00004 2.50123 R6 2.05040 -0.00002 -0.00001 -0.00002 -0.00002 2.05038 R7 2.04159 0.00001 -0.00000 0.00004 0.00004 2.04163 R8 2.04473 -0.00001 -0.00000 -0.00002 -0.00002 2.04471 R9 2.05405 -0.00000 -0.00000 -0.00002 -0.00002 2.05403 R10 2.06508 0.00001 -0.00000 -0.00005 -0.00005 2.06503 R11 2.06269 -0.00001 -0.00001 0.00009 0.00008 2.06276 A1 2.08866 0.00013 -0.00008 0.00030 0.00022 2.08888 A2 2.19389 -0.00017 0.00001 -0.00015 -0.00014 2.19374 A3 1.99924 -0.00004 0.00010 -0.00012 -0.00002 1.99921 A4 2.07776 0.00006 0.00010 0.00017 0.00027 2.07803 A5 2.12571 0.00001 -0.00002 0.00007 0.00005 2.12576 A6 2.01119 0.00001 0.00001 -0.00006 -0.00005 2.01115 A7 2.14481 -0.00002 0.00000 -0.00003 -0.00003 2.14479 A8 2.08668 0.00000 0.00001 0.00006 0.00007 2.08675 A9 2.12242 0.00001 -0.00000 -0.00004 -0.00005 2.12237 A10 2.07383 -0.00001 -0.00000 -0.00002 -0.00002 2.07381 A11 1.91607 -0.00002 -0.00004 -0.00015 -0.00018 1.91589 A12 1.90044 0.00000 0.00001 0.00064 0.00064 1.90108 A13 1.93956 0.00001 0.00005 -0.00055 -0.00050 1.93906 A14 1.91871 0.00001 -0.00000 0.00043 0.00043 1.91914 A15 1.92193 -0.00000 -0.00003 -0.00035 -0.00038 1.92155 A16 1.86643 0.00000 0.00000 0.00001 0.00002 1.86645 D1 2.09440 0.00394 0.00000 0.00000 -0.00000 2.09440 D2 -1.10090 0.00250 0.00042 0.00065 0.00106 -1.09984 D3 -0.10383 -0.00076 0.00029 0.00654 0.00683 -0.09700 D4 1.99751 -0.00076 0.00027 0.00737 0.00764 2.00515 D5 -2.23426 -0.00075 0.00031 0.00746 0.00776 -2.22650 D6 3.09523 0.00077 -0.00015 0.00583 0.00568 3.10091 D7 -1.08662 0.00077 -0.00017 0.00667 0.00649 -1.08013 D8 0.96480 0.00078 -0.00013 0.00675 0.00662 0.97141 D9 2.84932 -0.00001 -0.00010 -0.00353 -0.00363 2.84569 D10 -0.34904 -0.00000 -0.00014 -0.00381 -0.00395 -0.35299 D11 3.07579 0.00000 -0.00004 -0.00029 -0.00033 3.07546 D12 -0.04094 0.00000 -0.00004 -0.00026 -0.00030 -0.04124 D13 -0.00465 0.00000 0.00000 0.00001 0.00001 -0.00464 D14 -3.12138 -0.00000 0.00000 0.00004 0.00004 -3.12134 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013118 0.001800 NO RMS Displacement 0.003955 0.001200 NO Predicted change in Energy=-1.801465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.525247 -1.163090 0.027542 2 6 0 -0.078999 -0.651675 1.008350 3 8 0 1.235965 -0.907329 1.380700 4 6 0 2.121636 0.141643 1.468422 5 6 0 3.268892 0.033160 2.119523 6 1 0 3.965111 0.859283 2.113964 7 1 0 3.540659 -0.874493 2.642073 8 1 0 1.836228 1.034807 0.922478 9 6 0 -0.840404 0.224822 1.965216 10 1 0 -1.840409 0.407407 1.580376 11 1 0 -0.899484 -0.276327 2.934492 12 1 0 -0.322405 1.171791 2.127841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192756 0.000000 3 O 2.235691 1.390372 0.000000 4 C 3.283969 2.384076 1.375664 0.000000 5 C 4.494762 3.593338 2.358638 1.323592 0.000000 6 H 5.348501 4.456479 3.332692 2.080897 1.080385 7 H 4.842587 3.977515 2.627500 2.103239 1.082013 8 H 3.347869 2.553369 2.083789 1.085013 2.118664 9 C 2.404206 1.504519 2.436131 3.004565 4.116656 10 H 2.570488 2.133409 3.351489 3.972527 5.151281 11 H 3.062149 2.126994 2.715249 3.383967 4.258558 12 H 3.147074 2.153494 2.703604 2.733016 3.767487 6 7 8 9 10 6 H 0.000000 7 H 1.861461 0.000000 8 H 2.445933 3.083426 0.000000 9 C 4.849500 4.567313 2.984584 0.000000 10 H 5.847476 5.632616 3.787364 1.086945 0.000000 11 H 5.062328 4.489787 3.640247 1.092765 1.785066 12 H 4.298913 4.401702 2.476159 1.091568 1.785592 11 12 11 H 0.000000 12 H 1.755207 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3873940 2.2463498 1.9063157 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7568369807 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.50D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000404 0.003568 -0.000612 Rot= 1.000000 -0.000548 -0.000000 0.000035 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558086704 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001015247 -0.002570301 0.001792835 2 6 0.001097398 0.003844395 -0.001269715 3 8 0.000618396 -0.001641985 -0.003253984 4 6 -0.000704490 0.000384443 0.002711276 5 6 -0.000010097 -0.000019638 0.000003482 6 1 0.000000937 0.000003069 -0.000001999 7 1 0.000005884 0.000006352 0.000001586 8 1 0.000000944 -0.000002078 0.000009316 9 6 0.000015534 0.000002632 0.000014803 10 1 -0.000000942 -0.000004493 -0.000001983 11 1 -0.000002423 -0.000001800 0.000000660 12 1 -0.000005894 -0.000000594 -0.000006278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844395 RMS 0.001179814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003958672 RMS 0.000789598 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-07 DEPred=-1.80D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.77D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 Eigenvalues --- 0.00072 0.00348 0.02700 0.03167 0.03948 Eigenvalues --- 0.04644 0.05981 0.06676 0.10385 0.11473 Eigenvalues --- 0.12674 0.13182 0.14331 0.16536 0.18165 Eigenvalues --- 0.18956 0.21245 0.25575 0.32977 0.33865 Eigenvalues --- 0.34708 0.34939 0.35397 0.35833 0.35977 Eigenvalues --- 0.36537 0.42723 0.61384 0.961081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.51343721D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39539 -0.39539 Iteration 1 RMS(Cart)= 0.00159185 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25398 0.00001 0.00003 -0.00001 0.00001 2.25399 R2 2.62742 0.00001 0.00000 0.00003 0.00003 2.62745 R3 2.84313 0.00000 -0.00002 0.00002 -0.00000 2.84313 R4 2.59963 0.00000 0.00005 -0.00004 0.00001 2.59963 R5 2.50123 -0.00000 0.00002 -0.00001 0.00000 2.50123 R6 2.05038 -0.00001 -0.00001 -0.00001 -0.00002 2.05035 R7 2.04163 0.00000 0.00001 -0.00000 0.00001 2.04164 R8 2.04471 -0.00000 -0.00001 0.00000 -0.00001 2.04470 R9 2.05403 0.00000 -0.00001 0.00001 0.00000 2.05403 R10 2.06503 0.00000 -0.00002 -0.00001 -0.00003 2.06499 R11 2.06276 -0.00000 0.00003 -0.00001 0.00003 2.06279 A1 2.08888 0.00007 0.00009 -0.00004 0.00004 2.08893 A2 2.19374 -0.00011 -0.00006 0.00006 0.00001 2.19375 A3 1.99921 -0.00003 -0.00001 -0.00003 -0.00004 1.99917 A4 2.07803 -0.00001 0.00011 -0.00012 -0.00001 2.07803 A5 2.12576 -0.00001 0.00002 -0.00004 -0.00002 2.12574 A6 2.01115 0.00001 -0.00002 0.00007 0.00005 2.01120 A7 2.14479 0.00000 -0.00001 -0.00002 -0.00003 2.14475 A8 2.08675 -0.00001 0.00003 -0.00006 -0.00003 2.08671 A9 2.12237 0.00001 -0.00002 0.00011 0.00009 2.12246 A10 2.07381 -0.00000 -0.00001 -0.00005 -0.00006 2.07375 A11 1.91589 -0.00001 -0.00007 -0.00002 -0.00009 1.91579 A12 1.90108 0.00000 0.00025 0.00001 0.00027 1.90135 A13 1.93906 0.00000 -0.00020 0.00001 -0.00019 1.93887 A14 1.91914 -0.00000 0.00017 -0.00000 0.00017 1.91931 A15 1.92155 0.00000 -0.00015 -0.00006 -0.00021 1.92135 A16 1.86645 0.00000 0.00001 0.00006 0.00006 1.86651 D1 2.09440 0.00396 -0.00000 0.00000 0.00000 2.09440 D2 -1.09984 0.00250 0.00042 -0.00022 0.00019 -1.09965 D3 -0.09700 -0.00078 0.00270 0.00025 0.00295 -0.09405 D4 2.00515 -0.00078 0.00302 0.00025 0.00327 2.00841 D5 -2.22650 -0.00077 0.00307 0.00033 0.00340 -2.22310 D6 3.10091 0.00078 0.00225 0.00050 0.00274 3.10366 D7 -1.08013 0.00078 0.00257 0.00049 0.00306 -1.07707 D8 0.97141 0.00079 0.00262 0.00058 0.00319 0.97461 D9 2.84569 0.00000 -0.00143 0.00194 0.00051 2.84619 D10 -0.35299 0.00001 -0.00156 0.00217 0.00061 -0.35238 D11 3.07546 -0.00000 -0.00013 0.00018 0.00005 3.07551 D12 -0.04124 0.00000 -0.00012 0.00016 0.00004 -0.04120 D13 -0.00464 -0.00000 0.00001 -0.00006 -0.00005 -0.00469 D14 -3.12134 -0.00000 0.00002 -0.00008 -0.00007 -3.12141 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004833 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-3.150082D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.525134 -1.162572 0.027045 2 6 0 -0.079013 -0.651526 1.008111 3 8 0 1.235897 -0.907327 1.380615 4 6 0 2.121558 0.141614 1.468865 5 6 0 3.268947 0.032705 2.119662 6 1 0 3.965112 0.858884 2.114550 7 1 0 3.540937 -0.875269 2.641532 8 1 0 1.836018 1.035187 0.923686 9 6 0 -0.840458 0.224860 1.965046 10 1 0 -1.841315 0.405259 1.581387 11 1 0 -0.897139 -0.274836 2.935194 12 1 0 -0.323869 1.173021 2.125283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192762 0.000000 3 O 2.235740 1.390389 0.000000 4 C 3.284010 2.384089 1.375668 0.000000 5 C 4.494751 3.593405 2.358632 1.323594 0.000000 6 H 5.348483 4.456512 3.332683 2.080884 1.080391 7 H 4.842625 3.977708 2.627574 2.103292 1.082009 8 H 3.348006 2.553326 2.083817 1.085000 2.118636 9 C 2.404214 1.504518 2.436115 3.004440 4.116800 10 H 2.570292 2.133342 3.351481 3.973226 5.152020 11 H 3.063298 2.127176 2.714149 3.381728 4.256284 12 H 3.146126 2.153370 2.704672 2.734008 3.769441 6 7 8 9 10 6 H 0.000000 7 H 1.861430 0.000000 8 H 2.445870 3.083437 0.000000 9 C 4.849520 4.567771 2.984055 0.000000 10 H 5.848473 5.633142 3.788424 1.086946 0.000000 11 H 5.059671 4.488126 3.637646 1.092747 1.785158 12 H 4.300484 4.404399 2.475469 1.091582 1.785476 11 12 11 H 0.000000 12 H 1.755245 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3875519 2.2463215 1.9062827 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7560902198 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.50D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000238 0.000684 -0.000133 Rot= 1.000000 -0.000097 0.000040 0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558086742 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001002509 -0.002571547 0.001806203 2 6 0.001099285 0.003844110 -0.001267234 3 8 0.000610151 -0.001634577 -0.003272869 4 6 -0.000700291 0.000368858 0.002725181 5 6 -0.000002077 -0.000007972 0.000002567 6 1 -0.000002186 0.000001785 -0.000001943 7 1 0.000000146 0.000001565 -0.000000304 8 1 -0.000002324 0.000000437 0.000002302 9 6 0.000002210 0.000001230 0.000006839 10 1 -0.000000188 -0.000001811 0.000000020 11 1 -0.000000695 -0.000000978 0.000000205 12 1 -0.000001521 -0.000001101 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844110 RMS 0.001181816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003959554 RMS 0.000789760 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.84D-08 DEPred=-3.15D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.67D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00063 0.00320 0.02693 0.03168 0.03898 Eigenvalues --- 0.04650 0.05965 0.06660 0.10340 0.11488 Eigenvalues --- 0.12674 0.13140 0.14331 0.16614 0.17953 Eigenvalues --- 0.18930 0.21147 0.25656 0.33701 0.33873 Eigenvalues --- 0.34693 0.35042 0.35494 0.35832 0.35999 Eigenvalues --- 0.36810 0.42917 0.61493 0.971321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.67032481D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46888 -0.55249 0.08362 Iteration 1 RMS(Cart)= 0.00055861 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25399 -0.00001 0.00000 -0.00001 -0.00001 2.25398 R2 2.62745 -0.00000 0.00001 -0.00001 0.00000 2.62746 R3 2.84313 0.00000 0.00000 0.00001 0.00001 2.84314 R4 2.59963 -0.00000 -0.00001 -0.00000 -0.00001 2.59962 R5 2.50123 -0.00000 -0.00000 -0.00000 -0.00000 2.50123 R6 2.05035 -0.00000 -0.00001 0.00000 -0.00001 2.05035 R7 2.04164 -0.00000 0.00000 -0.00000 0.00000 2.04164 R8 2.04470 -0.00000 -0.00000 -0.00000 -0.00001 2.04470 R9 2.05403 -0.00000 0.00000 -0.00000 0.00000 2.05403 R10 2.06499 0.00000 -0.00001 0.00000 -0.00001 2.06498 R11 2.06279 -0.00000 0.00001 -0.00000 0.00000 2.06279 A1 2.08893 0.00005 0.00000 -0.00002 -0.00002 2.08891 A2 2.19375 -0.00011 0.00001 0.00001 0.00003 2.19377 A3 1.99917 -0.00002 -0.00002 0.00001 -0.00001 1.99916 A4 2.07803 -0.00000 -0.00003 0.00003 0.00000 2.07803 A5 2.12574 -0.00000 -0.00001 -0.00000 -0.00002 2.12573 A6 2.01120 0.00000 0.00003 -0.00001 0.00002 2.01122 A7 2.14475 0.00000 -0.00001 0.00002 0.00000 2.14476 A8 2.08671 -0.00001 -0.00002 -0.00002 -0.00004 2.08668 A9 2.12246 0.00000 0.00005 -0.00002 0.00003 2.12250 A10 2.07375 0.00000 -0.00003 0.00003 0.00001 2.07375 A11 1.91579 -0.00000 -0.00003 0.00000 -0.00003 1.91577 A12 1.90135 0.00000 0.00007 -0.00001 0.00007 1.90141 A13 1.93887 -0.00000 -0.00005 0.00000 -0.00004 1.93883 A14 1.91931 -0.00000 0.00004 0.00000 0.00005 1.91936 A15 1.92135 0.00000 -0.00006 0.00000 -0.00006 1.92129 A16 1.86651 0.00000 0.00003 -0.00001 0.00002 1.86654 D1 2.09440 0.00396 0.00000 0.00000 0.00000 2.09440 D2 -1.09965 0.00250 0.00000 -0.00002 -0.00002 -1.09967 D3 -0.09405 -0.00078 0.00081 -0.00001 0.00080 -0.09324 D4 2.00841 -0.00078 0.00089 -0.00001 0.00088 2.00930 D5 -2.22310 -0.00078 0.00094 -0.00002 0.00093 -2.22217 D6 3.10366 0.00078 0.00081 0.00002 0.00083 3.10449 D7 -1.07707 0.00078 0.00089 0.00002 0.00091 -1.07616 D8 0.97461 0.00078 0.00094 0.00001 0.00095 0.97556 D9 2.84619 0.00000 0.00054 -0.00000 0.00054 2.84673 D10 -0.35238 0.00000 0.00061 -0.00000 0.00061 -0.35177 D11 3.07551 -0.00000 0.00005 -0.00001 0.00005 3.07556 D12 -0.04120 -0.00000 0.00005 -0.00000 0.00004 -0.04116 D13 -0.00469 -0.00000 -0.00003 -0.00000 -0.00003 -0.00472 D14 -3.12141 -0.00000 -0.00003 -0.00000 -0.00004 -3.12144 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-4.504141D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3904 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5045 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3236 -DE/DX = 0.0 ! ! R6 R(4,8) 1.085 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6866 -DE/DX = 0.0001 ! ! A2 A(1,2,9) 125.6925 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 114.5442 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.0622 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.7962 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.2333 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.8854 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5599 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6082 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8169 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.7669 -DE/DX = 0.0 ! ! A12 A(2,9,11) 108.9392 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.0893 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.9684 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.0852 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9433 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 120.0 -DE/DX = 0.004 ! ! D2 D(9,2,3,4) -63.0053 -DE/DX = 0.0025 ! ! D3 D(1,2,9,10) -5.3884 -DE/DX = -0.0008 ! ! D4 D(1,2,9,11) 115.0736 -DE/DX = -0.0008 ! ! D5 D(1,2,9,12) -127.3741 -DE/DX = -0.0008 ! ! D6 D(3,2,9,10) 177.8265 -DE/DX = 0.0008 ! ! D7 D(3,2,9,11) -61.7114 -DE/DX = 0.0008 ! ! D8 D(3,2,9,12) 55.8408 -DE/DX = 0.0008 ! ! D9 D(2,3,4,5) 163.0749 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -20.1899 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.214 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.3606 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.2689 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.8435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02746909 RMS(Int)= 0.01017559 Iteration 2 RMS(Cart)= 0.00044542 RMS(Int)= 0.01016814 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.01016813 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01016813 Iteration 1 RMS(Cart)= 0.01060825 RMS(Int)= 0.00392581 Iteration 2 RMS(Cart)= 0.00409630 RMS(Int)= 0.00436561 Iteration 3 RMS(Cart)= 0.00158026 RMS(Int)= 0.00473502 Iteration 4 RMS(Cart)= 0.00060942 RMS(Int)= 0.00489978 Iteration 5 RMS(Cart)= 0.00023499 RMS(Int)= 0.00496622 Iteration 6 RMS(Cart)= 0.00009061 RMS(Int)= 0.00499224 Iteration 7 RMS(Cart)= 0.00003494 RMS(Int)= 0.00500233 Iteration 8 RMS(Cart)= 0.00001347 RMS(Int)= 0.00500623 Iteration 9 RMS(Cart)= 0.00000519 RMS(Int)= 0.00500774 Iteration 10 RMS(Cart)= 0.00000200 RMS(Int)= 0.00500832 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00500854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.555886 -1.210524 0.050299 2 6 0 -0.079214 -0.656963 0.993327 3 8 0 1.241197 -0.909173 1.348450 4 6 0 2.110318 0.148561 1.484260 5 6 0 3.262319 0.026726 2.124548 6 1 0 3.945080 0.863469 2.157008 7 1 0 3.551292 -0.901113 2.600497 8 1 0 1.807933 1.062956 0.984416 9 6 0 -0.823628 0.233804 1.950412 10 1 0 -1.837327 0.392842 1.591729 11 1 0 -0.846049 -0.242301 2.933787 12 1 0 -0.314495 1.191718 2.072244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192874 0.000000 3 O 2.237302 1.390399 0.000000 4 C 3.318434 2.384101 1.375724 0.000000 5 C 4.517962 3.593457 2.358636 1.323600 0.000000 6 H 5.385014 4.456547 3.332718 2.080874 1.080443 7 H 4.844394 3.977836 2.627589 2.103379 1.082090 8 H 3.410121 2.553336 2.083987 1.085080 2.118705 9 C 2.401707 1.504536 2.435623 2.971970 4.094895 10 H 2.566881 2.133339 3.351379 3.956656 5.140459 11 H 3.055512 2.127290 2.704553 3.315721 4.195942 12 H 3.149174 2.153379 2.712526 2.704370 3.762118 6 7 8 9 10 6 H 0.000000 7 H 1.861586 0.000000 8 H 2.445847 3.083599 0.000000 9 C 4.814534 4.566242 2.923312 0.000000 10 H 5.829002 5.632863 3.755769 1.086983 0.000000 11 H 4.978055 4.458892 3.542226 1.092797 1.785261 12 H 4.273045 4.427561 2.388441 1.091631 1.785530 11 12 11 H 0.000000 12 H 1.755339 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4619799 2.2467245 1.9000083 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8069877116 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.55D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.010452 -0.038006 -0.008700 Rot= 0.999989 0.004749 -0.000554 -0.000007 Ang= 0.55 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558697132 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000658773 -0.001556099 0.000805911 2 6 -0.000668934 -0.000318038 0.002546380 3 8 0.000077471 -0.000482083 -0.005641463 4 6 -0.000280126 0.000476225 0.002876501 5 6 -0.000096086 -0.000054585 -0.000089705 6 1 -0.000011823 -0.000036359 0.000035117 7 1 -0.000020090 0.000045906 -0.000012417 8 1 0.000285756 -0.000142001 0.000110021 9 6 0.000412315 0.002010851 -0.000623349 10 1 0.000144489 0.000067185 -0.000080955 11 1 0.000141590 -0.000186695 -0.000229832 12 1 -0.000643334 0.000175692 0.000303792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641463 RMS 0.001253882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003438570 RMS 0.000940846 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00320 0.02693 0.03168 0.03896 Eigenvalues --- 0.04650 0.05964 0.06660 0.10340 0.11488 Eigenvalues --- 0.12673 0.13136 0.14331 0.16616 0.17953 Eigenvalues --- 0.18920 0.21139 0.25649 0.33697 0.33869 Eigenvalues --- 0.34690 0.35039 0.35491 0.35832 0.35999 Eigenvalues --- 0.36808 0.42923 0.61493 0.971331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.09521199D-04 EMin= 6.33862099D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02235868 RMS(Int)= 0.00041390 Iteration 2 RMS(Cart)= 0.00049858 RMS(Int)= 0.00006872 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006872 Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000864 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000895 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25420 -0.00018 0.00000 0.00070 0.00070 2.25491 R2 2.62747 -0.00070 0.00000 -0.00479 -0.00479 2.62268 R3 2.84316 0.00080 0.00000 0.00197 0.00197 2.84513 R4 2.59974 0.00043 0.00000 0.00024 0.00024 2.59998 R5 2.50124 -0.00014 0.00000 -0.00037 -0.00037 2.50087 R6 2.05050 -0.00025 0.00000 -0.00069 -0.00069 2.04981 R7 2.04174 -0.00003 0.00000 -0.00008 -0.00008 2.04166 R8 2.04485 -0.00005 0.00000 -0.00014 -0.00014 2.04472 R9 2.05410 -0.00010 0.00000 -0.00025 -0.00025 2.05386 R10 2.06509 -0.00013 0.00000 -0.00049 -0.00049 2.06460 R11 2.06288 -0.00011 0.00000 -0.00032 -0.00032 2.06256 A1 2.09119 -0.00218 0.00000 -0.00731 -0.00756 2.08363 A2 2.18944 0.00052 0.00000 0.00158 0.00134 2.19078 A3 1.99851 0.00168 0.00000 0.00915 0.00891 2.00742 A4 2.07796 0.00172 0.00000 0.01053 0.01053 2.08850 A5 2.12567 -0.00028 0.00000 -0.00182 -0.00182 2.12385 A6 2.01129 0.00036 0.00000 0.00106 0.00105 2.01234 A7 2.14475 -0.00008 0.00000 0.00052 0.00052 2.14526 A8 2.08662 0.00004 0.00000 0.00029 0.00029 2.08691 A9 2.12249 -0.00002 0.00000 -0.00017 -0.00017 2.12232 A10 2.07382 -0.00002 0.00000 -0.00012 -0.00012 2.07370 A11 1.91573 -0.00024 0.00000 -0.00423 -0.00423 1.91150 A12 1.90143 -0.00058 0.00000 0.00332 0.00332 1.90475 A13 1.93881 0.00117 0.00000 0.00309 0.00309 1.94190 A14 1.91936 0.00020 0.00000 0.00152 0.00152 1.92088 A15 1.92132 -0.00043 0.00000 -0.00424 -0.00424 1.91708 A16 1.86654 -0.00012 0.00000 0.00078 0.00077 1.86731 D1 2.19911 0.00314 0.00000 0.00000 0.00000 2.19912 D2 -1.03379 0.00344 0.00000 0.03863 0.03851 -0.99528 D3 -0.11380 0.00020 0.00000 0.05506 0.05510 -0.05870 D4 1.98874 -0.00007 0.00000 0.05640 0.05643 2.04517 D5 -2.24273 0.00013 0.00000 0.06122 0.06126 -2.18147 D6 3.12505 0.00003 0.00000 0.01442 0.01438 3.13943 D7 -1.05559 -0.00023 0.00000 0.01576 0.01571 -1.03988 D8 0.99612 -0.00004 0.00000 0.02058 0.02054 1.01666 D9 2.84672 -0.00006 0.00000 -0.02357 -0.02357 2.82315 D10 -0.35178 -0.00011 0.00000 -0.02812 -0.02812 -0.37991 D11 3.07556 -0.00000 0.00000 -0.00478 -0.00478 3.07078 D12 -0.04116 -0.00003 0.00000 -0.00488 -0.00488 -0.04604 D13 -0.00472 0.00004 0.00000 0.00011 0.00011 -0.00461 D14 -3.12144 0.00001 0.00000 0.00001 0.00001 -3.12144 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.059856 0.001800 NO RMS Displacement 0.022412 0.001200 NO Predicted change in Energy=-1.057332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.554616 -1.204889 0.044989 2 6 0 -0.081161 -0.664083 0.997462 3 8 0 1.244883 -0.905398 1.328422 4 6 0 2.111390 0.152079 1.482918 5 6 0 3.259272 0.021637 2.128483 6 1 0 3.943757 0.856357 2.173072 7 1 0 3.543351 -0.911342 2.597109 8 1 0 1.813456 1.071303 0.990104 9 6 0 -0.822490 0.233451 1.952256 10 1 0 -1.845394 0.363299 1.608662 11 1 0 -0.815820 -0.218452 2.946931 12 1 0 -0.335086 1.206037 2.040569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193247 0.000000 3 O 2.230492 1.387862 0.000000 4 C 3.319126 2.389366 1.375849 0.000000 5 C 4.515646 3.592758 2.357382 1.323405 0.000000 6 H 5.386356 4.460242 3.331836 2.080838 1.080400 7 H 4.836613 3.969521 2.625368 2.103045 1.082018 8 H 3.417903 2.569279 2.084486 1.084713 2.118510 9 C 2.403799 1.505578 2.441347 2.972297 4.091051 10 H 2.563279 2.131102 3.352304 3.964413 5.142427 11 H 3.076127 2.130432 2.708868 3.293811 4.163397 12 H 3.137372 2.156362 2.731595 2.721589 3.785490 6 7 8 9 10 6 H 0.000000 7 H 1.861422 0.000000 8 H 2.446179 3.083161 0.000000 9 C 4.811847 4.559271 2.928471 0.000000 10 H 5.837459 5.624972 3.777707 1.086853 0.000000 11 H 4.940409 4.427736 3.522177 1.092538 1.785895 12 H 4.295152 4.453684 2.395384 1.091459 1.782633 11 12 11 H 0.000000 12 H 1.755495 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4405306 2.2498366 1.8997811 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8073182744 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.59D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000345 0.010596 -0.002276 Rot= 0.999998 -0.002063 -0.000159 -0.000283 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558804369 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001176543 -0.002706190 0.001992005 2 6 0.001156541 0.003894300 -0.001395765 3 8 0.000662982 -0.001403141 -0.003625325 4 6 -0.000771290 0.000148024 0.003054721 5 6 0.000056009 0.000054214 0.000016129 6 1 0.000023056 0.000007148 0.000029141 7 1 -0.000005968 -0.000001024 -0.000013789 8 1 0.000006395 0.000015139 0.000007408 9 6 0.000030867 -0.000009267 -0.000048215 10 1 -0.000005357 -0.000016530 0.000007476 11 1 0.000000915 -0.000002332 0.000013974 12 1 0.000022394 0.000019660 -0.000037760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003894300 RMS 0.001254338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381625 RMS 0.000876006 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-04 DEPred=-1.06D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.9970D-01 3.5582D-01 Trust test= 1.01D+00 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00322 0.02693 0.03169 0.03744 Eigenvalues --- 0.04646 0.05959 0.06665 0.10340 0.11489 Eigenvalues --- 0.12675 0.13135 0.14399 0.16621 0.18149 Eigenvalues --- 0.18965 0.21217 0.25765 0.33839 0.34039 Eigenvalues --- 0.34692 0.35083 0.35616 0.35833 0.36035 Eigenvalues --- 0.36862 0.42904 0.61498 0.971891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.88236150D-06 EMin= 6.21113580D-04 Quartic linear search produced a step of 0.02764. Iteration 1 RMS(Cart)= 0.01479614 RMS(Int)= 0.00018152 Iteration 2 RMS(Cart)= 0.00018803 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25491 0.00010 0.00002 0.00007 0.00009 2.25500 R2 2.62268 0.00005 -0.00013 0.00019 0.00006 2.62274 R3 2.84513 -0.00007 0.00005 -0.00015 -0.00009 2.84504 R4 2.59998 0.00008 0.00001 0.00021 0.00022 2.60019 R5 2.50087 0.00007 -0.00001 0.00011 0.00010 2.50097 R6 2.04981 0.00001 -0.00002 0.00001 -0.00001 2.04980 R7 2.04166 0.00002 -0.00000 0.00006 0.00005 2.04171 R8 2.04472 -0.00001 -0.00000 -0.00001 -0.00001 2.04471 R9 2.05386 0.00000 -0.00001 -0.00004 -0.00005 2.05381 R10 2.06460 0.00001 -0.00001 -0.00028 -0.00029 2.06431 R11 2.06256 0.00003 -0.00001 0.00040 0.00039 2.06295 A1 2.08363 0.00029 -0.00021 0.00081 0.00059 2.08422 A2 2.19078 -0.00022 0.00004 -0.00008 -0.00005 2.19073 A3 2.00742 -0.00015 0.00025 -0.00058 -0.00035 2.00707 A4 2.08850 -0.00009 0.00029 -0.00047 -0.00018 2.08832 A5 2.12385 0.00005 -0.00005 0.00020 0.00015 2.12400 A6 2.01234 -0.00001 0.00003 0.00001 0.00004 2.01238 A7 2.14526 -0.00004 0.00001 -0.00018 -0.00017 2.14509 A8 2.08691 0.00004 0.00001 0.00032 0.00033 2.08723 A9 2.12232 -0.00003 -0.00000 -0.00022 -0.00022 2.12210 A10 2.07370 -0.00001 -0.00000 -0.00010 -0.00010 2.07360 A11 1.91150 0.00000 -0.00012 -0.00031 -0.00043 1.91107 A12 1.90475 0.00002 0.00009 0.00263 0.00272 1.90747 A13 1.94190 -0.00005 0.00009 -0.00252 -0.00243 1.93947 A14 1.92088 -0.00000 0.00004 0.00165 0.00169 1.92257 A15 1.91708 0.00002 -0.00012 -0.00154 -0.00166 1.91542 A16 1.86731 0.00002 0.00002 0.00017 0.00019 1.86750 D1 2.19912 0.00438 0.00000 0.00000 0.00000 2.19912 D2 -0.99528 0.00282 0.00106 0.00286 0.00393 -0.99136 D3 -0.05870 -0.00082 0.00152 0.02769 0.02921 -0.02949 D4 2.04517 -0.00081 0.00156 0.03114 0.03270 2.07787 D5 -2.18147 -0.00080 0.00169 0.03149 0.03318 -2.14829 D6 3.13943 0.00083 0.00040 0.02459 0.02499 -3.11876 D7 -1.03988 0.00084 0.00043 0.02805 0.02848 -1.01140 D8 1.01666 0.00085 0.00057 0.02839 0.02896 1.04562 D9 2.82315 -0.00001 -0.00065 -0.00089 -0.00154 2.82161 D10 -0.37991 0.00001 -0.00078 -0.00049 -0.00126 -0.38117 D11 3.07078 0.00002 -0.00013 0.00041 0.00028 3.07106 D12 -0.04604 0.00002 -0.00013 0.00037 0.00024 -0.04580 D13 -0.00461 0.00000 0.00000 -0.00003 -0.00002 -0.00464 D14 -3.12144 -0.00000 0.00000 -0.00007 -0.00007 -3.12150 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.047323 0.001800 NO RMS Displacement 0.014797 0.001200 NO Predicted change in Energy=-1.748098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.555298 -1.198419 0.039138 2 6 0 -0.081517 -0.663051 0.994576 3 8 0 1.244593 -0.905764 1.324375 4 6 0 2.110616 0.151372 1.484821 5 6 0 3.257782 0.018559 2.131278 6 1 0 3.941952 0.853290 2.180884 7 1 0 3.541588 -0.916537 2.595819 8 1 0 1.812920 1.072819 0.996038 9 6 0 -0.821324 0.233218 1.951658 10 1 0 -1.851216 0.343809 1.622590 11 1 0 -0.790778 -0.203920 2.952299 12 1 0 -0.347777 1.214624 2.017502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193293 0.000000 3 O 2.230939 1.387893 0.000000 4 C 3.319493 2.389367 1.375963 0.000000 5 C 4.516377 3.592715 2.357625 1.323456 0.000000 6 H 5.387193 4.460373 3.332210 2.081102 1.080428 7 H 4.837411 3.969272 2.625427 2.102957 1.082012 8 H 3.417987 2.569462 2.084608 1.084709 2.118457 9 C 2.403766 1.505530 2.441061 2.970001 4.088698 10 H 2.562264 2.130729 3.351776 3.968895 5.144552 11 H 3.087230 2.132260 2.699158 3.270751 4.136957 12 H 3.127262 2.154747 2.740823 2.730925 3.800470 6 7 8 9 10 6 H 0.000000 7 H 1.861385 0.000000 8 H 2.446392 3.083039 0.000000 9 C 4.808933 4.557618 2.925299 0.000000 10 H 5.842266 5.622987 3.788128 1.086828 0.000000 11 H 4.910347 4.405030 3.498036 1.092385 1.786803 12 H 4.308020 4.472523 2.394182 1.091668 1.781742 11 12 11 H 0.000000 12 H 1.755665 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4411323 2.2504546 1.9001577 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8135660807 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.57D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001195 0.008596 -0.001769 Rot= 0.999999 -0.001312 0.000288 0.000220 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558806781 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001080374 -0.002829296 0.002112468 2 6 0.001177301 0.004132017 -0.001505576 3 8 0.000692275 -0.001422090 -0.003728715 4 6 -0.000772240 0.000133269 0.003110010 5 6 0.000001641 0.000008814 0.000000205 6 1 -0.000003920 -0.000000678 0.000002800 7 1 0.000001134 -0.000004908 0.000000370 8 1 -0.000004073 0.000004468 0.000001989 9 6 0.000017317 -0.000026890 0.000027448 10 1 -0.000013631 0.000000210 0.000007164 11 1 -0.000017898 -0.000001891 0.000001720 12 1 0.000002467 0.000006975 -0.000029883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004132017 RMS 0.001302302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004456287 RMS 0.000889076 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.41D-06 DEPred=-1.75D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 5.9970D-01 2.1919D-01 Trust test= 1.38D+00 RLast= 7.31D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00322 0.02693 0.03169 0.03922 Eigenvalues --- 0.04643 0.05952 0.06708 0.10348 0.11487 Eigenvalues --- 0.12689 0.13136 0.14402 0.16650 0.18028 Eigenvalues --- 0.18974 0.21142 0.25716 0.33862 0.34043 Eigenvalues --- 0.34703 0.35102 0.35594 0.35833 0.36091 Eigenvalues --- 0.36829 0.43105 0.61618 0.973081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.83188177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48131 -0.48131 Iteration 1 RMS(Cart)= 0.00708901 RMS(Int)= 0.00004201 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25500 0.00001 0.00004 -0.00003 0.00001 2.25501 R2 2.62274 -0.00000 0.00003 -0.00003 -0.00001 2.62273 R3 2.84504 -0.00000 -0.00004 0.00009 0.00005 2.84509 R4 2.60019 -0.00002 0.00010 -0.00013 -0.00002 2.60017 R5 2.50097 0.00000 0.00005 -0.00004 0.00000 2.50097 R6 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R7 2.04171 -0.00000 0.00003 -0.00004 -0.00001 2.04170 R8 2.04471 0.00001 -0.00001 0.00003 0.00002 2.04473 R9 2.05381 0.00001 -0.00002 0.00005 0.00003 2.05384 R10 2.06431 0.00000 -0.00014 -0.00002 -0.00016 2.06415 R11 2.06295 0.00001 0.00019 -0.00001 0.00018 2.06314 A1 2.08422 0.00011 0.00028 -0.00009 0.00019 2.08441 A2 2.19073 -0.00015 -0.00002 -0.00004 -0.00006 2.19067 A3 2.00707 -0.00004 -0.00017 0.00010 -0.00007 2.00700 A4 2.08832 -0.00006 -0.00009 -0.00020 -0.00029 2.08803 A5 2.12400 0.00000 0.00007 -0.00007 -0.00000 2.12400 A6 2.01238 -0.00000 0.00002 0.00001 0.00003 2.01241 A7 2.14509 0.00000 -0.00008 0.00006 -0.00002 2.14507 A8 2.08723 -0.00000 0.00016 -0.00015 0.00001 2.08724 A9 2.12210 -0.00000 -0.00011 0.00010 -0.00000 2.12209 A10 2.07360 0.00000 -0.00005 0.00004 -0.00001 2.07359 A11 1.91107 0.00001 -0.00021 0.00001 -0.00020 1.91088 A12 1.90747 0.00002 0.00131 0.00012 0.00144 1.90891 A13 1.93947 -0.00003 -0.00117 -0.00008 -0.00125 1.93822 A14 1.92257 -0.00002 0.00081 -0.00015 0.00067 1.92324 A15 1.91542 -0.00000 -0.00080 -0.00015 -0.00095 1.91447 A16 1.86750 0.00002 0.00009 0.00023 0.00033 1.86783 D1 2.19912 0.00446 0.00000 0.00000 0.00000 2.19912 D2 -0.99136 0.00281 0.00189 -0.00073 0.00116 -0.99020 D3 -0.02949 -0.00088 0.01406 -0.00040 0.01366 -0.01582 D4 2.07787 -0.00088 0.01574 -0.00049 0.01525 2.09312 D5 -2.14829 -0.00086 0.01597 -0.00018 0.01579 -2.13250 D6 -3.11876 0.00088 0.01203 0.00038 0.01241 -3.10635 D7 -1.01140 0.00088 0.01371 0.00029 0.01400 -0.99740 D8 1.04562 0.00089 0.01394 0.00061 0.01454 1.06016 D9 2.82161 -0.00000 -0.00074 -0.00025 -0.00099 2.82062 D10 -0.38117 0.00000 -0.00061 -0.00027 -0.00088 -0.38205 D11 3.07106 0.00001 0.00013 -0.00013 0.00000 3.07106 D12 -0.04580 0.00000 0.00011 -0.00010 0.00001 -0.04579 D13 -0.00464 -0.00000 -0.00001 -0.00010 -0.00012 -0.00475 D14 -3.12150 -0.00000 -0.00003 -0.00007 -0.00010 -3.12160 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.022466 0.001800 NO RMS Displacement 0.007089 0.001200 NO Predicted change in Energy=-2.763581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.555458 -1.195014 0.036294 2 6 0 -0.081508 -0.662196 0.993080 3 8 0 1.244537 -0.905893 1.322401 4 6 0 2.110369 0.150978 1.485493 5 6 0 3.256996 0.017041 2.132677 6 1 0 3.941087 0.851702 2.184383 7 1 0 3.540457 -0.918898 2.595754 8 1 0 1.813015 1.073339 0.998229 9 6 0 -0.820781 0.233057 1.951566 10 1 0 -1.853896 0.334301 1.629618 11 1 0 -0.778889 -0.197061 2.954742 12 1 0 -0.354387 1.218644 2.006739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193300 0.000000 3 O 2.231063 1.387889 0.000000 4 C 3.319414 2.389152 1.375951 0.000000 5 C 4.516493 3.592444 2.357615 1.323458 0.000000 6 H 5.387231 4.460085 3.332197 2.081103 1.080422 7 H 4.837727 3.969017 2.625424 2.102967 1.082023 8 H 3.417662 2.569304 2.084614 1.084709 2.118447 9 C 2.403758 1.505556 2.441023 2.969108 4.087509 10 H 2.561919 2.130622 3.351530 3.971118 5.145381 11 H 3.092438 2.133263 2.694668 3.260005 4.124318 12 H 3.122312 2.153956 2.745640 2.736171 3.808123 6 7 8 9 10 6 H 0.000000 7 H 1.861385 0.000000 8 H 2.446380 3.083043 0.000000 9 C 4.807527 4.556575 2.924347 0.000000 10 H 5.844425 5.621653 3.793556 1.086843 0.000000 11 H 4.896073 4.393936 3.487094 1.092299 1.787160 12 H 4.314777 4.481723 2.394961 1.091765 1.781239 11 12 11 H 0.000000 12 H 1.755886 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4408347 2.2508942 1.9004652 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8195496598 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.57D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000686 0.004513 -0.000827 Rot= 1.000000 -0.000675 0.000136 0.000109 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558807065 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001052902 -0.002863447 0.002122903 2 6 0.001139910 0.004144761 -0.001485820 3 8 0.000675018 -0.001415589 -0.003782737 4 6 -0.000756958 0.000131649 0.003139058 5 6 0.000003403 0.000000882 0.000002266 6 1 0.000000407 0.000002225 0.000001669 7 1 -0.000001267 0.000001066 -0.000002691 8 1 -0.000004138 0.000001942 0.000000770 9 6 0.000006233 -0.000004156 0.000015277 10 1 -0.000002236 0.000001113 0.000000769 11 1 -0.000006383 -0.000003463 -0.000004741 12 1 -0.000001086 0.000003017 -0.000006723 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144761 RMS 0.001309303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004477870 RMS 0.000893232 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.83D-07 DEPred=-2.76D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.52D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00040 0.00323 0.02693 0.03169 0.03737 Eigenvalues --- 0.04635 0.05944 0.06684 0.10347 0.11486 Eigenvalues --- 0.12689 0.13134 0.14315 0.16631 0.17798 Eigenvalues --- 0.19002 0.21046 0.25715 0.33861 0.34219 Eigenvalues --- 0.34670 0.35147 0.35678 0.35833 0.36147 Eigenvalues --- 0.36910 0.43056 0.61633 0.974221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.60429555D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65798 0.51405 -0.17203 Iteration 1 RMS(Cart)= 0.00028784 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25501 -0.00001 0.00001 -0.00001 -0.00000 2.25501 R2 2.62273 -0.00001 0.00001 -0.00002 -0.00001 2.62272 R3 2.84509 0.00000 -0.00003 0.00005 0.00002 2.84511 R4 2.60017 -0.00000 0.00004 -0.00004 0.00000 2.60017 R5 2.50097 0.00000 0.00002 -0.00001 0.00000 2.50098 R6 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R7 2.04170 0.00000 0.00001 -0.00001 0.00000 2.04170 R8 2.04473 -0.00000 -0.00001 0.00001 -0.00000 2.04472 R9 2.05384 0.00000 -0.00002 0.00002 0.00001 2.05384 R10 2.06415 -0.00000 0.00001 -0.00002 -0.00001 2.06414 R11 2.06314 0.00000 0.00001 0.00000 0.00001 2.06314 A1 2.08441 0.00006 0.00004 -0.00002 0.00002 2.08443 A2 2.19067 -0.00012 0.00001 -0.00004 -0.00002 2.19065 A3 2.00700 -0.00002 -0.00003 0.00004 0.00000 2.00700 A4 2.08803 -0.00002 0.00007 -0.00012 -0.00006 2.08797 A5 2.12400 0.00001 0.00003 -0.00001 0.00001 2.12401 A6 2.01241 -0.00001 -0.00000 -0.00000 -0.00001 2.01240 A7 2.14507 0.00000 -0.00002 0.00002 -0.00000 2.14507 A8 2.08724 0.00000 0.00005 -0.00005 0.00001 2.08725 A9 2.12209 -0.00000 -0.00004 0.00003 -0.00001 2.12209 A10 2.07359 0.00000 -0.00002 0.00002 0.00000 2.07359 A11 1.91088 0.00000 -0.00001 -0.00001 -0.00002 1.91086 A12 1.90891 0.00000 -0.00002 0.00007 0.00004 1.90895 A13 1.93822 -0.00001 0.00001 -0.00004 -0.00003 1.93819 A14 1.92324 -0.00000 0.00006 -0.00007 -0.00001 1.92323 A15 1.91447 -0.00000 0.00004 -0.00008 -0.00004 1.91443 A16 1.86783 0.00001 -0.00008 0.00014 0.00006 1.86789 D1 2.19912 0.00448 0.00000 0.00000 0.00000 2.19912 D2 -0.99020 0.00283 0.00028 -0.00026 0.00002 -0.99018 D3 -0.01582 -0.00088 0.00035 -0.00015 0.00020 -0.01562 D4 2.09312 -0.00088 0.00041 -0.00021 0.00020 2.09333 D5 -2.13250 -0.00088 0.00031 -0.00002 0.00028 -2.13221 D6 -3.10635 0.00088 0.00005 0.00013 0.00018 -3.10617 D7 -0.99740 0.00088 0.00011 0.00007 0.00018 -0.99722 D8 1.06016 0.00088 0.00001 0.00026 0.00027 1.06043 D9 2.82062 0.00000 0.00007 0.00035 0.00042 2.82104 D10 -0.38205 0.00000 0.00008 0.00039 0.00048 -0.38157 D11 3.07106 0.00000 0.00005 0.00002 0.00007 3.07113 D12 -0.04579 0.00000 0.00004 0.00002 0.00006 -0.04573 D13 -0.00475 -0.00000 0.00004 -0.00003 0.00001 -0.00475 D14 -3.12160 0.00000 0.00002 -0.00003 -0.00000 -3.12161 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-3.978545D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1933 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3879 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5056 -DE/DX = 0.0 ! ! R4 R(3,4) 1.376 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3235 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0847 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4279 -DE/DX = 0.0001 ! ! A2 A(1,2,9) 125.5163 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 114.9925 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.6352 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.696 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.3023 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9037 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5901 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.587 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8081 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.4852 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.3724 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.0517 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.1935 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.6911 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.0186 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.0001 -DE/DX = 0.0045 ! ! D2 D(9,2,3,4) -56.7342 -DE/DX = 0.0028 ! ! D3 D(1,2,9,10) -0.9066 -DE/DX = -0.0009 ! ! D4 D(1,2,9,11) 119.9272 -DE/DX = -0.0009 ! ! D5 D(1,2,9,12) -122.1831 -DE/DX = -0.0009 ! ! D6 D(3,2,9,10) -177.9806 -DE/DX = 0.0009 ! ! D7 D(3,2,9,11) -57.1469 -DE/DX = 0.0009 ! ! D8 D(3,2,9,12) 60.7429 -DE/DX = 0.0009 ! ! D9 D(2,3,4,5) 161.6099 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -21.8898 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 175.959 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.6235 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.2722 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.8548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02747086 RMS(Int)= 0.01017753 Iteration 2 RMS(Cart)= 0.00044913 RMS(Int)= 0.01016995 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.01016995 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01016995 Iteration 1 RMS(Cart)= 0.01061028 RMS(Int)= 0.00392834 Iteration 2 RMS(Cart)= 0.00409861 RMS(Int)= 0.00436853 Iteration 3 RMS(Cart)= 0.00158192 RMS(Int)= 0.00473845 Iteration 4 RMS(Cart)= 0.00061038 RMS(Int)= 0.00490354 Iteration 5 RMS(Cart)= 0.00023549 RMS(Int)= 0.00497014 Iteration 6 RMS(Cart)= 0.00009085 RMS(Int)= 0.00499624 Iteration 7 RMS(Cart)= 0.00003505 RMS(Int)= 0.00500637 Iteration 8 RMS(Cart)= 0.00001352 RMS(Int)= 0.00501029 Iteration 9 RMS(Cart)= 0.00000522 RMS(Int)= 0.00501180 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00501239 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00501261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.583229 -1.242293 0.062148 2 6 0 -0.081340 -0.666280 0.978967 3 8 0 1.249961 -0.904328 1.290764 4 6 0 2.099575 0.157316 1.501669 5 6 0 3.251467 0.010544 2.136625 6 1 0 3.922329 0.852767 2.226227 7 1 0 3.552247 -0.942276 2.552105 8 1 0 1.784996 1.097532 1.061424 9 6 0 -0.805419 0.242349 1.936493 10 1 0 -1.848651 0.321877 1.642105 11 1 0 -0.728924 -0.162371 2.948216 12 1 0 -0.351471 1.235163 1.954234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193416 0.000000 3 O 2.232555 1.387892 0.000000 4 C 3.350905 2.389125 1.376014 0.000000 5 C 4.536293 3.592474 2.357647 1.323468 0.000000 6 H 5.419647 4.460104 3.332271 2.081122 1.080474 7 H 4.836534 3.969117 2.625442 2.103039 1.082107 8 H 3.475892 2.569249 2.084779 1.084795 2.118523 9 C 2.401396 1.505574 2.440578 2.938587 4.068429 10 H 2.558160 2.130633 3.350883 3.954149 5.133487 11 H 3.084939 2.133361 2.685821 3.192978 4.065968 12 H 3.125938 2.153973 2.753580 2.715548 3.809741 6 7 8 9 10 6 H 0.000000 7 H 1.861542 0.000000 8 H 2.446399 3.083199 0.000000 9 C 4.775788 4.557583 2.864844 0.000000 10 H 5.824711 5.621022 3.760615 1.086887 0.000000 11 H 4.815177 4.369621 3.386315 1.092352 1.787235 12 H 4.299486 4.509735 2.319600 1.091816 1.781310 11 12 11 H 0.000000 12 H 1.756010 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5140995 2.2519681 1.8941694 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8758638822 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.60D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.009452 -0.036860 -0.007964 Rot= 0.999988 0.004810 -0.000558 0.000006 Ang= 0.55 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559487475 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000583958 -0.001700590 0.000932143 2 6 -0.000425990 -0.000123879 0.002502029 3 8 -0.000005339 -0.000211433 -0.005840425 4 6 -0.000312593 0.000275185 0.003025491 5 6 -0.000111143 -0.000093202 -0.000078790 6 1 -0.000027172 -0.000028722 0.000052117 7 1 -0.000014027 0.000045561 -0.000015712 8 1 0.000321984 -0.000173198 0.000119084 9 6 0.000382203 0.001975252 -0.000689687 10 1 0.000147930 0.000021438 -0.000109020 11 1 0.000114535 -0.000164526 -0.000193169 12 1 -0.000654346 0.000178113 0.000295940 ------------------------------------------------------------------- Cartesian Forces: Max 0.005840425 RMS 0.001284585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003593788 RMS 0.000982160 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00040 0.00323 0.02693 0.03169 0.03735 Eigenvalues --- 0.04635 0.05944 0.06683 0.10347 0.11487 Eigenvalues --- 0.12688 0.13129 0.14315 0.16633 0.17795 Eigenvalues --- 0.18994 0.21041 0.25711 0.33860 0.34217 Eigenvalues --- 0.34667 0.35146 0.35675 0.35833 0.36146 Eigenvalues --- 0.36910 0.43064 0.61633 0.974231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.42158678D-04 EMin= 4.02358852D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05278175 RMS(Int)= 0.00229322 Iteration 2 RMS(Cart)= 0.00240979 RMS(Int)= 0.00009189 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00009184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009184 Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000888 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000919 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25523 -0.00014 0.00000 0.00085 0.00085 2.25608 R2 2.62274 -0.00073 0.00000 -0.00500 -0.00500 2.61773 R3 2.84512 0.00078 0.00000 0.00204 0.00204 2.84716 R4 2.60029 0.00041 0.00000 0.00042 0.00042 2.60071 R5 2.50099 -0.00014 0.00000 -0.00024 -0.00024 2.50075 R6 2.04997 -0.00029 0.00000 -0.00080 -0.00080 2.04916 R7 2.04180 -0.00004 0.00000 -0.00002 -0.00002 2.04178 R8 2.04489 -0.00005 0.00000 -0.00016 -0.00016 2.04473 R9 2.05392 -0.00011 0.00000 -0.00023 -0.00023 2.05369 R10 2.06425 -0.00011 0.00000 -0.00118 -0.00118 2.06307 R11 2.06323 -0.00010 0.00000 0.00052 0.00052 2.06375 A1 2.08656 -0.00216 0.00000 -0.00660 -0.00693 2.07964 A2 2.18661 0.00043 0.00000 0.00141 0.00109 2.18769 A3 2.00640 0.00173 0.00000 0.00895 0.00862 2.01502 A4 2.08791 0.00177 0.00000 0.00977 0.00977 2.09768 A5 2.12395 -0.00035 0.00000 -0.00186 -0.00187 2.12208 A6 2.01247 0.00041 0.00000 0.00126 0.00126 2.01373 A7 2.14506 -0.00006 0.00000 0.00041 0.00040 2.14547 A8 2.08718 0.00003 0.00000 0.00057 0.00057 2.08775 A9 2.12208 -0.00001 0.00000 -0.00041 -0.00041 2.12167 A10 2.07366 -0.00002 0.00000 -0.00015 -0.00015 2.07351 A11 1.91083 -0.00032 0.00000 -0.00592 -0.00595 1.90488 A12 1.90897 -0.00049 0.00000 0.00992 0.00992 1.91889 A13 1.93817 0.00116 0.00000 -0.00207 -0.00210 1.93607 A14 1.92323 0.00019 0.00000 0.00446 0.00446 1.92769 A15 1.91446 -0.00041 0.00000 -0.00831 -0.00836 1.90610 A16 1.86789 -0.00012 0.00000 0.00226 0.00225 1.87014 D1 2.30383 0.00344 0.00000 0.00000 0.00000 2.30384 D2 -0.92425 0.00359 0.00000 0.04502 0.04489 -0.87936 D3 -0.03619 0.00014 0.00000 0.11474 0.11480 0.07862 D4 2.07276 -0.00013 0.00000 0.12272 0.12276 2.19551 D5 -2.15278 0.00012 0.00000 0.13043 0.13046 -2.02232 D6 -3.08559 0.00012 0.00000 0.06718 0.06716 -3.01843 D7 -0.97665 -0.00015 0.00000 0.07516 0.07511 -0.90154 D8 1.08100 0.00010 0.00000 0.08287 0.08281 1.16381 D9 2.82103 -0.00010 0.00000 -0.02885 -0.02885 2.79218 D10 -0.38159 -0.00013 0.00000 -0.03232 -0.03232 -0.41391 D11 3.07113 0.00004 0.00000 -0.00369 -0.00369 3.06744 D12 -0.04573 -0.00001 0.00000 -0.00399 -0.00399 -0.04972 D13 -0.00475 0.00005 0.00000 0.00001 0.00001 -0.00473 D14 -3.12161 0.00000 0.00000 -0.00028 -0.00028 -3.12189 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.148039 0.001800 NO RMS Displacement 0.052855 0.001200 NO Predicted change in Energy=-1.285899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.581206 -1.223168 0.045514 2 6 0 -0.082592 -0.669163 0.978134 3 8 0 1.253499 -0.897862 1.263542 4 6 0 2.100702 0.159759 1.503779 5 6 0 3.246409 -0.001925 2.145999 6 1 0 3.919206 0.836171 2.257092 7 1 0 3.540299 -0.963065 2.546768 8 1 0 1.792429 1.108183 1.077965 9 6 0 -0.802960 0.241928 1.937815 10 1 0 -1.861952 0.250885 1.693855 11 1 0 -0.650586 -0.101491 2.962861 12 1 0 -0.411707 1.259749 1.877653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193867 0.000000 3 O 2.226109 1.385244 0.000000 4 C 3.351366 2.393781 1.376237 0.000000 5 C 4.533664 3.590454 2.356506 1.323342 0.000000 6 H 5.420855 4.462752 3.331667 2.081339 1.080464 7 H 4.828118 3.958829 2.623046 2.102617 1.082025 8 H 3.483575 2.585465 2.085450 1.084369 2.118276 9 C 2.403432 1.506653 2.445975 2.937072 4.062043 10 H 2.555420 2.127173 3.348257 3.968256 5.134559 11 H 3.126321 2.141029 2.673468 3.125181 3.982931 12 H 3.090363 2.153637 2.793802 2.768024 3.878871 6 7 8 9 10 6 H 0.000000 7 H 1.861379 0.000000 8 H 2.446940 3.082612 0.000000 9 C 4.770107 4.548267 2.868063 0.000000 10 H 5.837943 5.602271 3.803784 1.086766 0.000000 11 H 4.718084 4.298715 3.314282 1.091729 1.789400 12 H 4.368089 4.583335 2.349614 1.092090 1.776176 11 12 11 H 0.000000 12 H 1.757190 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4907123 2.2562344 1.8947647 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8875580288 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003562 0.029394 -0.005117 Rot= 0.999989 -0.004724 0.000447 0.000167 Ang= -0.54 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559618193 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001158064 -0.002950399 0.002332906 2 6 0.001238846 0.004197449 -0.001636362 3 8 0.000790684 -0.001148187 -0.004049126 4 6 -0.000863445 -0.000129009 0.003391777 5 6 -0.000003634 0.000010575 0.000001965 6 1 -0.000002046 -0.000001077 0.000012290 7 1 0.000009034 -0.000009410 -0.000004418 8 1 -0.000033007 0.000034639 0.000029172 9 6 0.000092199 0.000037044 -0.000027212 10 1 -0.000064322 -0.000021224 0.000064464 11 1 -0.000029481 -0.000032000 0.000000370 12 1 0.000023235 0.000011600 -0.000115827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004197449 RMS 0.001374001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004898700 RMS 0.000981408 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-04 DEPred=-1.29D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.9970D-01 7.7474D-01 Trust test= 1.02D+00 RLast= 2.58D-01 DXMaxT set to 6.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00331 0.02693 0.03170 0.03542 Eigenvalues --- 0.04633 0.05908 0.06725 0.10348 0.11485 Eigenvalues --- 0.12689 0.13121 0.14398 0.16677 0.18398 Eigenvalues --- 0.19064 0.21153 0.25823 0.33859 0.34368 Eigenvalues --- 0.34700 0.35145 0.35803 0.35847 0.36300 Eigenvalues --- 0.37034 0.43127 0.61632 0.974331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.97199507D-05 EMin= 3.81696962D-04 Quartic linear search produced a step of 0.08014. Iteration 1 RMS(Cart)= 0.04388425 RMS(Int)= 0.00153513 Iteration 2 RMS(Cart)= 0.00157899 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25608 0.00003 0.00007 0.00004 0.00011 2.25619 R2 2.61773 -0.00002 -0.00040 0.00019 -0.00022 2.61752 R3 2.84716 -0.00006 0.00016 0.00013 0.00029 2.84746 R4 2.60071 -0.00003 0.00003 0.00004 0.00007 2.60078 R5 2.50075 0.00001 -0.00002 0.00010 0.00008 2.50083 R6 2.04916 0.00003 -0.00006 -0.00001 -0.00008 2.04909 R7 2.04178 -0.00000 -0.00000 0.00001 0.00001 2.04179 R8 2.04473 0.00001 -0.00001 0.00004 0.00003 2.04476 R9 2.05369 0.00005 -0.00002 0.00017 0.00015 2.05384 R10 2.06307 0.00001 -0.00009 -0.00091 -0.00101 2.06206 R11 2.06375 0.00003 0.00004 0.00098 0.00102 2.06477 A1 2.07964 0.00030 -0.00056 0.00138 0.00078 2.08042 A2 2.18769 -0.00020 0.00009 -0.00029 -0.00024 2.18745 A3 2.01502 -0.00017 0.00069 -0.00082 -0.00017 2.01485 A4 2.09768 -0.00040 0.00078 -0.00262 -0.00183 2.09585 A5 2.12208 -0.00000 -0.00015 0.00005 -0.00010 2.12199 A6 2.01373 0.00000 0.00010 0.00046 0.00056 2.01429 A7 2.14547 0.00001 0.00003 -0.00037 -0.00034 2.14513 A8 2.08775 0.00001 0.00005 0.00030 0.00035 2.08810 A9 2.12167 -0.00000 -0.00003 -0.00003 -0.00006 2.12161 A10 2.07351 -0.00001 -0.00001 -0.00027 -0.00028 2.07323 A11 1.90488 0.00008 -0.00048 -0.00072 -0.00122 1.90366 A12 1.91889 0.00000 0.00079 0.00715 0.00794 1.92683 A13 1.93607 -0.00014 -0.00017 -0.00686 -0.00705 1.92902 A14 1.92769 -0.00005 0.00036 0.00350 0.00384 1.93154 A15 1.90610 0.00002 -0.00067 -0.00499 -0.00570 1.90041 A16 1.87014 0.00009 0.00018 0.00189 0.00208 1.87222 D1 2.30384 0.00490 0.00000 0.00000 -0.00000 2.30384 D2 -0.87936 0.00317 0.00360 0.00686 0.01045 -0.86891 D3 0.07862 -0.00088 0.00920 0.07583 0.08504 0.16366 D4 2.19551 -0.00090 0.00984 0.08419 0.09404 2.28955 D5 -2.02232 -0.00088 0.01045 0.08678 0.09722 -1.92511 D6 -3.01843 0.00095 0.00538 0.06844 0.07383 -2.94460 D7 -0.90154 0.00093 0.00602 0.07680 0.08283 -0.81871 D8 1.16381 0.00096 0.00664 0.07939 0.08601 1.24982 D9 2.79218 0.00003 -0.00231 0.01183 0.00952 2.80170 D10 -0.41391 0.00007 -0.00259 0.01424 0.01165 -0.40225 D11 3.06744 0.00003 -0.00030 0.00220 0.00190 3.06934 D12 -0.04972 0.00003 -0.00032 0.00198 0.00166 -0.04806 D13 -0.00473 -0.00001 0.00000 -0.00043 -0.00043 -0.00516 D14 -3.12189 -0.00001 -0.00002 -0.00064 -0.00067 -3.12255 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.126876 0.001800 NO RMS Displacement 0.043876 0.001200 NO Predicted change in Energy=-1.077189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.578332 -1.207615 0.031267 2 6 0 -0.081889 -0.666221 0.972484 3 8 0 1.253077 -0.898924 1.259365 4 6 0 2.097817 0.156923 1.515752 5 6 0 3.246542 -0.012879 2.150531 6 1 0 3.916581 0.825374 2.276202 7 1 0 3.545637 -0.980634 2.531059 8 1 0 1.784296 1.112616 1.110628 9 6 0 -0.801475 0.243996 1.933824 10 1 0 -1.869036 0.197518 1.735360 11 1 0 -0.588255 -0.045829 2.963992 12 1 0 -0.463422 1.275673 1.810513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193923 0.000000 3 O 2.226561 1.385130 0.000000 4 C 3.350736 2.392452 1.376276 0.000000 5 C 4.533027 3.590697 2.356513 1.323384 0.000000 6 H 5.420057 4.462320 3.331878 2.081588 1.080469 7 H 4.827795 3.960677 2.622921 2.102634 1.082041 8 H 3.482887 2.581858 2.085812 1.084329 2.118088 9 C 2.403475 1.506809 2.445883 2.930574 4.061943 10 H 2.558173 2.126481 3.343104 3.973135 5.136709 11 H 3.154476 2.146485 2.650288 3.058348 3.920264 12 H 3.057064 2.149143 2.824714 2.810415 3.942057 6 7 8 9 10 6 H 0.000000 7 H 1.861241 0.000000 8 H 2.446979 3.082474 0.000000 9 C 4.766054 4.555633 2.849275 0.000000 10 H 5.844663 5.598203 3.817661 1.086847 0.000000 11 H 4.639568 4.260324 3.225826 1.091195 1.791412 12 H 4.427647 4.656465 2.359802 1.092631 1.773082 11 12 11 H 0.000000 12 H 1.758541 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4943023 2.2580124 1.8950759 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9173673228 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.55D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.007259 0.019177 -0.003573 Rot= 0.999995 -0.002794 0.001093 0.000798 Ang= -0.36 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559631124 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001174714 -0.003232604 0.002586491 2 6 0.001422876 0.004677315 -0.001872327 3 8 0.000852690 -0.001184842 -0.004298796 4 6 -0.000911739 -0.000180756 0.003545504 5 6 0.000002963 -0.000058119 0.000023297 6 1 -0.000024553 0.000008156 -0.000025165 7 1 -0.000003122 -0.000006256 0.000000462 8 1 -0.000046430 0.000009607 0.000027774 9 6 0.000093606 0.000079468 0.000029657 10 1 -0.000079205 -0.000023746 0.000084549 11 1 -0.000119457 -0.000075007 0.000007460 12 1 -0.000012914 -0.000013215 -0.000108907 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677315 RMS 0.001491109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005175230 RMS 0.001035062 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-05 DEPred=-1.08D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.0086D+00 6.4168D-01 Trust test= 1.20D+00 RLast= 2.14D-01 DXMaxT set to 6.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00032 0.00320 0.02692 0.03170 0.03648 Eigenvalues --- 0.04631 0.05937 0.06790 0.10347 0.11485 Eigenvalues --- 0.12712 0.13145 0.14444 0.16698 0.18133 Eigenvalues --- 0.19071 0.21123 0.25800 0.33878 0.34356 Eigenvalues --- 0.34756 0.35140 0.35796 0.35842 0.36342 Eigenvalues --- 0.37002 0.43080 0.61640 0.975101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.14049053D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34868 -0.34868 Iteration 1 RMS(Cart)= 0.01784874 RMS(Int)= 0.00018634 Iteration 2 RMS(Cart)= 0.00019638 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000469 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25619 -0.00008 0.00004 -0.00002 0.00001 2.25620 R2 2.61752 -0.00004 -0.00008 -0.00022 -0.00029 2.61722 R3 2.84746 0.00005 0.00010 0.00035 0.00045 2.84791 R4 2.60078 -0.00011 0.00003 -0.00020 -0.00017 2.60061 R5 2.50083 -0.00002 0.00003 0.00003 0.00005 2.50089 R6 2.04909 0.00001 -0.00003 -0.00008 -0.00010 2.04898 R7 2.04179 -0.00001 0.00000 -0.00004 -0.00004 2.04175 R8 2.04476 0.00000 0.00001 0.00000 0.00001 2.04477 R9 2.05384 0.00006 0.00005 0.00023 0.00028 2.05413 R10 2.06206 0.00000 -0.00035 0.00003 -0.00032 2.06174 R11 2.06477 -0.00000 0.00036 -0.00012 0.00024 2.06501 A1 2.08042 0.00013 0.00027 0.00021 0.00047 2.08089 A2 2.18745 -0.00025 -0.00008 -0.00109 -0.00118 2.18627 A3 2.01485 0.00007 -0.00006 0.00085 0.00079 2.01564 A4 2.09585 -0.00030 -0.00064 -0.00106 -0.00170 2.09415 A5 2.12199 -0.00005 -0.00003 -0.00031 -0.00034 2.12165 A6 2.01429 -0.00000 0.00019 0.00035 0.00055 2.01483 A7 2.14513 0.00005 -0.00012 0.00003 -0.00009 2.14504 A8 2.08810 -0.00004 0.00012 -0.00033 -0.00020 2.08789 A9 2.12161 0.00002 -0.00002 0.00020 0.00018 2.12179 A10 2.07323 0.00003 -0.00010 0.00013 0.00003 2.07326 A11 1.90366 0.00007 -0.00043 -0.00020 -0.00064 1.90302 A12 1.92683 0.00003 0.00277 0.00012 0.00288 1.92971 A13 1.92902 -0.00010 -0.00246 0.00031 -0.00216 1.92687 A14 1.93154 -0.00011 0.00134 -0.00150 -0.00017 1.93137 A15 1.90041 0.00001 -0.00199 -0.00015 -0.00216 1.89825 A16 1.87222 0.00010 0.00072 0.00145 0.00217 1.87439 D1 2.30384 0.00518 -0.00000 0.00000 -0.00000 2.30383 D2 -0.86891 0.00324 0.00364 -0.00105 0.00259 -0.86632 D3 0.16366 -0.00100 0.02965 -0.00042 0.02924 0.19289 D4 2.28955 -0.00108 0.03279 -0.00234 0.03045 2.32000 D5 -1.92511 -0.00099 0.03390 -0.00029 0.03360 -1.89151 D6 -2.94460 0.00106 0.02574 0.00068 0.02643 -2.91817 D7 -0.81871 0.00098 0.02888 -0.00124 0.02764 -0.79107 D8 1.24982 0.00107 0.02999 0.00081 0.03079 1.28061 D9 2.80170 0.00003 0.00332 0.01219 0.01551 2.81721 D10 -0.40225 0.00006 0.00406 0.01357 0.01763 -0.38462 D11 3.06934 0.00000 0.00066 0.00126 0.00193 3.07127 D12 -0.04806 0.00001 0.00058 0.00113 0.00171 -0.04634 D13 -0.00516 -0.00002 -0.00015 -0.00023 -0.00038 -0.00554 D14 -3.12255 -0.00001 -0.00023 -0.00036 -0.00060 -3.12315 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.050194 0.001800 NO RMS Displacement 0.017838 0.001200 NO Predicted change in Energy=-2.066452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.574461 -1.204683 0.028616 2 6 0 -0.080501 -0.665693 0.972523 3 8 0 1.252898 -0.900523 1.264167 4 6 0 2.096140 0.155261 1.525215 5 6 0 3.250354 -0.017951 2.149081 6 1 0 3.917923 0.821423 2.280113 7 1 0 3.556173 -0.989111 2.515344 8 1 0 1.775776 1.114782 1.134912 9 6 0 -0.802855 0.246684 1.930105 10 1 0 -1.871867 0.180587 1.744609 11 1 0 -0.573929 -0.022428 2.962339 12 1 0 -0.484108 1.281651 1.783952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193929 0.000000 3 O 2.226733 1.384974 0.000000 4 C 3.349831 2.391067 1.376184 0.000000 5 C 4.531436 3.591441 2.356233 1.323412 0.000000 6 H 5.418105 4.461916 3.331606 2.081474 1.080447 7 H 4.826223 3.963621 2.622664 2.102769 1.082047 8 H 3.482445 2.577252 2.086040 1.084275 2.118019 9 C 2.402975 1.507047 2.446564 2.928561 4.067737 10 H 2.558685 2.126335 3.341225 3.974149 5.142000 11 H 3.162982 2.148634 2.644265 3.037461 3.909801 12 H 3.044868 2.147898 2.837120 2.827257 3.970956 6 7 8 9 10 6 H 0.000000 7 H 1.861244 0.000000 8 H 2.446699 3.082495 0.000000 9 C 4.768498 4.568459 2.834655 0.000000 10 H 5.849710 5.605876 3.814414 1.086998 0.000000 11 H 4.621066 4.265211 3.186511 1.091025 1.791291 12 H 4.453747 4.692032 2.357155 1.092756 1.771938 11 12 11 H 0.000000 12 H 1.759911 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4986889 2.2579908 1.8942713 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9244845340 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.004870 0.001785 -0.000021 Rot= 1.000000 -0.000152 0.000548 0.000427 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559633630 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001122157 -0.003361114 0.002581132 2 6 0.001256247 0.004718427 -0.001864072 3 8 0.000792400 -0.001089856 -0.004432640 4 6 -0.000826558 -0.000222996 0.003662817 5 6 0.000006814 -0.000038486 0.000015888 6 1 -0.000013729 0.000010118 -0.000020752 7 1 -0.000015296 0.000002031 -0.000002238 8 1 -0.000015200 -0.000009297 0.000012343 9 6 0.000004652 0.000036277 0.000046472 10 1 -0.000010294 -0.000014652 0.000023333 11 1 -0.000038772 -0.000018413 -0.000000462 12 1 -0.000018106 -0.000012039 -0.000021822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004718427 RMS 0.001510689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005248059 RMS 0.001047159 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.51D-06 DEPred=-2.07D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 1.0792D+00 2.3074D-01 Trust test= 1.21D+00 RLast= 7.69D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00026 0.00291 0.02688 0.03170 0.03801 Eigenvalues --- 0.04642 0.05757 0.06784 0.10348 0.11473 Eigenvalues --- 0.12698 0.13096 0.14381 0.16620 0.18420 Eigenvalues --- 0.19156 0.21316 0.25895 0.33850 0.34476 Eigenvalues --- 0.34659 0.35157 0.35826 0.35909 0.36548 Eigenvalues --- 0.37414 0.43216 0.61619 0.974401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.67456291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40643 -0.40299 -0.00344 Iteration 1 RMS(Cart)= 0.00741237 RMS(Int)= 0.00003359 Iteration 2 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25620 -0.00006 0.00001 -0.00004 -0.00003 2.25617 R2 2.61722 -0.00000 -0.00012 -0.00000 -0.00012 2.61710 R3 2.84791 0.00006 0.00018 0.00011 0.00030 2.84820 R4 2.60061 -0.00003 -0.00007 -0.00008 -0.00015 2.60046 R5 2.50089 -0.00002 0.00002 -0.00002 -0.00000 2.50088 R6 2.04898 -0.00001 -0.00004 -0.00004 -0.00008 2.04891 R7 2.04175 -0.00000 -0.00002 0.00000 -0.00001 2.04174 R8 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04474 R9 2.05413 0.00001 0.00012 -0.00003 0.00009 2.05422 R10 2.06174 -0.00000 -0.00013 -0.00004 -0.00017 2.06157 R11 2.06501 -0.00001 0.00010 -0.00003 0.00007 2.06508 A1 2.08089 -0.00000 0.00019 -0.00024 -0.00004 2.08084 A2 2.18627 -0.00011 -0.00048 0.00012 -0.00037 2.18590 A3 2.01564 0.00006 0.00032 0.00009 0.00040 2.01604 A4 2.09415 0.00003 -0.00070 0.00067 -0.00003 2.09412 A5 2.12165 -0.00003 -0.00014 -0.00005 -0.00019 2.12145 A6 2.01483 0.00000 0.00022 -0.00004 0.00019 2.01502 A7 2.14504 0.00003 -0.00004 0.00009 0.00005 2.14509 A8 2.08789 -0.00002 -0.00008 -0.00014 -0.00022 2.08768 A9 2.12179 -0.00000 0.00007 -0.00001 0.00006 2.12185 A10 2.07326 0.00003 0.00001 0.00014 0.00015 2.07341 A11 1.90302 0.00000 -0.00026 -0.00016 -0.00042 1.90259 A12 1.92971 0.00001 0.00120 -0.00012 0.00108 1.93079 A13 1.92687 -0.00001 -0.00090 0.00024 -0.00066 1.92621 A14 1.93137 -0.00003 -0.00006 0.00004 -0.00002 1.93135 A15 1.89825 -0.00000 -0.00090 -0.00002 -0.00091 1.89733 A16 1.87439 0.00002 0.00089 0.00003 0.00092 1.87531 D1 2.30383 0.00525 -0.00000 0.00000 0.00000 2.30384 D2 -0.86632 0.00327 0.00109 -0.00129 -0.00021 -0.86653 D3 0.19289 -0.00105 0.01217 -0.00057 0.01160 0.20450 D4 2.32000 -0.00108 0.01270 -0.00071 0.01199 2.33199 D5 -1.89151 -0.00104 0.01399 -0.00060 0.01339 -1.87812 D6 -2.91817 0.00107 0.01100 0.00082 0.01182 -2.90635 D7 -0.79107 0.00104 0.01152 0.00068 0.01220 -0.77886 D8 1.28061 0.00107 0.01281 0.00079 0.01360 1.29421 D9 2.81721 0.00001 0.00634 0.00002 0.00636 2.82356 D10 -0.38462 0.00001 0.00721 -0.00004 0.00717 -0.37745 D11 3.07127 -0.00001 0.00079 -0.00029 0.00050 3.07176 D12 -0.04634 -0.00000 0.00070 -0.00020 0.00051 -0.04584 D13 -0.00554 -0.00001 -0.00016 -0.00023 -0.00038 -0.00592 D14 -3.12315 -0.00000 -0.00024 -0.00013 -0.00037 -3.12352 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.019837 0.001800 NO RMS Displacement 0.007411 0.001200 NO Predicted change in Energy=-3.145860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.572467 -1.203500 0.027634 2 6 0 -0.079908 -0.664804 0.972419 3 8 0 1.252782 -0.900387 1.266376 4 6 0 2.096088 0.154872 1.528915 5 6 0 3.252311 -0.020255 2.148508 6 1 0 3.919507 0.819155 2.281134 7 1 0 3.560002 -0.992766 2.509537 8 1 0 1.773661 1.115892 1.144150 9 6 0 -0.804081 0.247763 1.928693 10 1 0 -1.873475 0.172639 1.748645 11 1 0 -0.568442 -0.012814 2.961511 12 1 0 -0.494438 1.284207 1.773455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193912 0.000000 3 O 2.226633 1.384909 0.000000 4 C 3.349658 2.390923 1.376104 0.000000 5 C 4.530685 3.591979 2.356036 1.323411 0.000000 6 H 5.417308 4.462083 3.331363 2.081336 1.080440 7 H 4.825096 3.964749 2.622451 2.102793 1.082032 8 H 3.482888 2.576061 2.086057 1.084234 2.118011 9 C 2.402881 1.507205 2.446957 2.929067 4.071175 10 H 2.558957 2.126199 3.340278 3.975680 5.144977 11 H 3.166289 2.149476 2.641614 3.029879 3.906300 12 H 3.040175 2.147589 2.842949 2.836551 3.985024 6 7 8 9 10 6 H 0.000000 7 H 1.861309 0.000000 8 H 2.446515 3.082488 0.000000 9 C 4.771057 4.574004 2.830885 0.000000 10 H 5.853219 5.608904 3.815330 1.087045 0.000000 11 H 4.614842 4.267158 3.172101 1.090935 1.791243 12 H 4.467317 4.707963 2.359794 1.092792 1.771424 11 12 11 H 0.000000 12 H 1.760459 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4998969 2.2574978 1.8936138 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9180495142 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.002206 0.001143 0.000052 Rot= 1.000000 -0.000073 0.000230 0.000171 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559633948 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001135780 -0.003358784 0.002533777 2 6 0.001206850 0.004649217 -0.001759924 3 8 0.000787148 -0.001076757 -0.004484566 4 6 -0.000849072 -0.000232739 0.003697225 5 6 0.000015813 -0.000002262 0.000009621 6 1 -0.000004984 0.000003950 -0.000002441 7 1 -0.000009125 -0.000001829 -0.000004448 8 1 -0.000010194 0.000004770 0.000001816 9 6 0.000004084 0.000024937 -0.000002912 10 1 0.000002501 -0.000007026 0.000004212 11 1 -0.000008251 -0.000002420 0.000004145 12 1 0.000001010 -0.000001058 0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649217 RMS 0.001504593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005261443 RMS 0.001049471 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.18D-07 DEPred=-3.15D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.21D-02 DXMaxT set to 6.42D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00029 0.00248 0.02682 0.03170 0.03722 Eigenvalues --- 0.04650 0.05613 0.06809 0.10366 0.11439 Eigenvalues --- 0.12673 0.13003 0.14404 0.16621 0.18549 Eigenvalues --- 0.19379 0.21457 0.25987 0.33846 0.34509 Eigenvalues --- 0.34723 0.35168 0.35829 0.35917 0.36724 Eigenvalues --- 0.37655 0.43312 0.61638 0.971201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.34377459D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88812 0.30963 -0.26444 0.06670 Iteration 1 RMS(Cart)= 0.00124680 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25617 -0.00002 -0.00000 -0.00001 -0.00001 2.25615 R2 2.61710 -0.00001 -0.00003 0.00000 -0.00003 2.61707 R3 2.84820 0.00001 0.00004 0.00002 0.00006 2.84826 R4 2.60046 0.00001 -0.00002 0.00003 0.00001 2.60047 R5 2.50088 0.00000 0.00001 0.00000 0.00001 2.50089 R6 2.04891 0.00001 -0.00001 0.00001 0.00000 2.04891 R7 2.04174 -0.00000 -0.00001 0.00000 -0.00000 2.04173 R8 2.04474 -0.00000 0.00000 -0.00001 -0.00001 2.04473 R9 2.05422 -0.00000 0.00004 -0.00004 -0.00000 2.05421 R10 2.06157 0.00000 0.00002 -0.00000 0.00002 2.06159 R11 2.06508 -0.00000 -0.00003 -0.00000 -0.00003 2.06504 A1 2.08084 0.00003 0.00005 -0.00007 -0.00003 2.08082 A2 2.18590 -0.00007 -0.00018 0.00014 -0.00004 2.18586 A3 2.01604 -0.00001 0.00012 -0.00007 0.00006 2.01610 A4 2.09412 -0.00002 -0.00021 0.00021 0.00000 2.09412 A5 2.12145 -0.00000 -0.00004 0.00001 -0.00003 2.12143 A6 2.01502 -0.00001 0.00005 -0.00003 0.00002 2.01504 A7 2.14509 0.00001 -0.00000 0.00002 0.00002 2.14512 A8 2.08768 -0.00000 -0.00004 0.00002 -0.00001 2.08766 A9 2.12185 -0.00001 0.00003 -0.00009 -0.00006 2.12179 A10 2.07341 0.00001 0.00001 0.00007 0.00008 2.07349 A11 1.90259 -0.00001 0.00000 -0.00007 -0.00007 1.90253 A12 1.93079 0.00000 -0.00008 -0.00002 -0.00010 1.93069 A13 1.92621 0.00000 0.00012 0.00008 0.00020 1.92641 A14 1.93135 -0.00001 -0.00029 0.00011 -0.00018 1.93117 A15 1.89733 0.00000 0.00006 0.00004 0.00010 1.89744 A16 1.87531 -0.00000 0.00019 -0.00014 0.00005 1.87535 D1 2.30384 0.00526 -0.00000 0.00000 0.00000 2.30384 D2 -0.86653 0.00332 -0.00016 0.00003 -0.00014 -0.86667 D3 0.20450 -0.00103 -0.00119 0.00000 -0.00119 0.20331 D4 2.33199 -0.00104 -0.00159 0.00008 -0.00151 2.33047 D5 -1.87812 -0.00104 -0.00134 -0.00006 -0.00139 -1.87951 D6 -2.90635 0.00104 -0.00102 -0.00001 -0.00104 -2.90739 D7 -0.77886 0.00103 -0.00142 0.00006 -0.00136 -0.78023 D8 1.29421 0.00103 -0.00117 -0.00008 -0.00124 1.29297 D9 2.82356 0.00000 0.00172 0.00001 0.00173 2.82529 D10 -0.37745 0.00001 0.00191 0.00007 0.00197 -0.37548 D11 3.07176 0.00000 0.00020 0.00003 0.00023 3.07199 D12 -0.04584 0.00000 0.00017 0.00002 0.00019 -0.04564 D13 -0.00592 -0.00000 -0.00000 -0.00003 -0.00003 -0.00595 D14 -3.12352 -0.00000 -0.00003 -0.00004 -0.00007 -3.12359 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003356 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-2.726046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.572053 -1.204258 0.028175 2 6 0 -0.079821 -0.665018 0.972811 3 8 0 1.252735 -0.900508 1.267376 4 6 0 2.096020 0.154856 1.529583 5 6 0 3.252889 -0.020287 2.147975 6 1 0 3.919905 0.819275 2.280534 7 1 0 3.561183 -0.992950 2.508064 8 1 0 1.772864 1.116018 1.145786 9 6 0 -0.804409 0.248028 1.928362 10 1 0 -1.873650 0.173567 1.747136 11 1 0 -0.570217 -0.013019 2.961402 12 1 0 -0.493904 1.284294 1.773774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193905 0.000000 3 O 2.226597 1.384894 0.000000 4 C 3.349632 2.390915 1.376109 0.000000 5 C 4.530510 3.592164 2.356026 1.323415 0.000000 6 H 5.417148 4.462183 3.331357 2.081330 1.080438 7 H 4.824743 3.965029 2.622362 2.102756 1.082027 8 H 3.483012 2.575743 2.086072 1.084234 2.118029 9 C 2.402881 1.507235 2.447015 2.929197 4.072086 10 H 2.558786 2.126177 3.340373 3.975671 5.145838 11 H 3.165892 2.149438 2.642066 3.031024 3.908690 12 H 3.040742 2.147748 2.842630 2.836012 3.985023 6 7 8 9 10 6 H 0.000000 7 H 1.861346 0.000000 8 H 2.446527 3.082472 0.000000 9 C 4.771739 4.575421 2.829871 0.000000 10 H 5.853779 5.610453 3.814040 1.087044 0.000000 11 H 4.617087 4.270158 3.171942 1.090946 1.791143 12 H 4.467075 4.708370 2.358161 1.092775 1.771475 11 12 11 H 0.000000 12 H 1.760484 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5001150 2.2573624 1.8934339 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9161081197 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000228 -0.001149 0.000209 Rot= 1.000000 0.000179 0.000012 0.000006 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559633973 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001142815 -0.003361027 0.002523455 2 6 0.001200628 0.004655912 -0.001746216 3 8 0.000798026 -0.001064616 -0.004482033 4 6 -0.000854128 -0.000231643 0.003702020 5 6 0.000003789 -0.000001585 0.000002583 6 1 -0.000003044 0.000001045 -0.000001559 7 1 -0.000002701 -0.000001335 -0.000000640 8 1 -0.000001469 0.000000572 0.000000177 9 6 -0.000005055 0.000000816 -0.000002375 10 1 0.000002379 -0.000000541 -0.000000836 11 1 0.000002671 0.000002757 0.000002069 12 1 0.000001718 -0.000000354 0.000003355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655912 RMS 0.001504491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005258235 RMS 0.001048808 Search for a local minimum. Step number 6 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-08 DEPred=-2.73D-08 R= 9.20D-01 Trust test= 9.20D-01 RLast= 4.15D-03 DXMaxT set to 6.42D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00028 0.00265 0.02673 0.03171 0.03919 Eigenvalues --- 0.04672 0.05894 0.06813 0.10357 0.11278 Eigenvalues --- 0.12674 0.12946 0.14418 0.16621 0.18917 Eigenvalues --- 0.19465 0.22067 0.26132 0.33839 0.34453 Eigenvalues --- 0.34744 0.35164 0.35725 0.35830 0.36450 Eigenvalues --- 0.36869 0.43473 0.61665 0.962741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.60192774D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.07774 -0.08027 0.00275 -0.00022 0.00000 Iteration 1 RMS(Cart)= 0.00009688 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25615 -0.00001 -0.00000 -0.00001 -0.00001 2.25615 R2 2.61707 -0.00000 -0.00000 -0.00000 -0.00000 2.61707 R3 2.84826 0.00000 0.00000 0.00000 0.00000 2.84827 R4 2.60047 0.00000 0.00000 -0.00000 -0.00000 2.60047 R5 2.50089 -0.00000 0.00000 -0.00000 -0.00000 2.50089 R6 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R7 2.04173 -0.00000 -0.00000 -0.00000 -0.00000 2.04173 R8 2.04473 0.00000 -0.00000 0.00000 -0.00000 2.04473 R9 2.05421 -0.00000 -0.00000 -0.00001 -0.00001 2.05421 R10 2.06159 0.00000 0.00000 0.00000 0.00001 2.06159 R11 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A1 2.08082 0.00003 -0.00000 -0.00002 -0.00002 2.08080 A2 2.18586 -0.00007 -0.00000 0.00003 0.00003 2.18589 A3 2.01610 -0.00001 0.00000 -0.00001 -0.00001 2.01609 A4 2.09412 0.00001 -0.00000 0.00004 0.00004 2.09416 A5 2.12143 -0.00000 -0.00000 -0.00001 -0.00001 2.12141 A6 2.01504 0.00000 0.00000 0.00000 0.00000 2.01504 A7 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A8 2.08766 -0.00000 -0.00000 -0.00001 -0.00002 2.08765 A9 2.12179 -0.00000 -0.00000 -0.00001 -0.00002 2.12177 A10 2.07349 0.00000 0.00001 0.00003 0.00003 2.07352 A11 1.90253 -0.00000 -0.00000 0.00001 0.00000 1.90253 A12 1.93069 0.00000 -0.00001 0.00000 -0.00001 1.93068 A13 1.92641 0.00000 0.00002 -0.00000 0.00001 1.92642 A14 1.93117 0.00000 -0.00001 0.00003 0.00002 1.93119 A15 1.89744 0.00000 0.00001 0.00001 0.00002 1.89746 A16 1.87535 -0.00000 0.00000 -0.00005 -0.00004 1.87531 D1 2.30384 0.00526 0.00000 0.00000 0.00000 2.30384 D2 -0.86667 0.00332 -0.00001 0.00001 -0.00000 -0.86667 D3 0.20331 -0.00103 -0.00012 -0.00001 -0.00012 0.20319 D4 2.33047 -0.00103 -0.00014 0.00004 -0.00010 2.33037 D5 -1.87951 -0.00104 -0.00013 -0.00002 -0.00016 -1.87967 D6 -2.90739 0.00103 -0.00010 -0.00001 -0.00012 -2.90751 D7 -0.78023 0.00104 -0.00013 0.00003 -0.00010 -0.78033 D8 1.29297 0.00103 -0.00012 -0.00003 -0.00015 1.29282 D9 2.82529 -0.00000 0.00012 -0.00000 0.00012 2.82541 D10 -0.37548 0.00000 0.00014 0.00001 0.00015 -0.37533 D11 3.07199 0.00000 0.00002 0.00000 0.00002 3.07201 D12 -0.04564 0.00000 0.00001 0.00000 0.00002 -0.04563 D13 -0.00595 -0.00000 -0.00000 -0.00001 -0.00002 -0.00597 D14 -3.12359 -0.00000 -0.00000 -0.00001 -0.00002 -3.12361 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.723638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3849 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5072 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3761 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3234 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.222 -DE/DX = 0.0 ! ! A2 A(1,2,9) 125.2408 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 115.5141 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.9844 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.5488 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.4531 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9062 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6142 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5697 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8022 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.0067 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.6203 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.3751 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.6481 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.7151 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4498 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 132.0001 -DE/DX = 0.0053 ! ! D2 D(9,2,3,4) -49.6563 -DE/DX = 0.0033 ! ! D3 D(1,2,9,10) 11.6489 -DE/DX = -0.001 ! ! D4 D(1,2,9,11) 133.5263 -DE/DX = -0.001 ! ! D5 D(1,2,9,12) -107.6883 -DE/DX = -0.001 ! ! D6 D(3,2,9,10) -166.5811 -DE/DX = 0.001 ! ! D7 D(3,2,9,11) -44.7038 -DE/DX = 0.001 ! ! D8 D(3,2,9,12) 74.0817 -DE/DX = 0.001 ! ! D9 D(2,3,4,5) 161.8771 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -21.5134 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.0122 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.6153 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.341 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.9685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02736954 RMS(Int)= 0.01017791 Iteration 2 RMS(Cart)= 0.00045279 RMS(Int)= 0.01017022 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.01017022 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.01017022 Iteration 1 RMS(Cart)= 0.01057332 RMS(Int)= 0.00392997 Iteration 2 RMS(Cart)= 0.00408588 RMS(Int)= 0.00437052 Iteration 3 RMS(Cart)= 0.00157790 RMS(Int)= 0.00474087 Iteration 4 RMS(Cart)= 0.00060922 RMS(Int)= 0.00490627 Iteration 5 RMS(Cart)= 0.00023520 RMS(Int)= 0.00497304 Iteration 6 RMS(Cart)= 0.00009080 RMS(Int)= 0.00499923 Iteration 7 RMS(Cart)= 0.00003505 RMS(Int)= 0.00500940 Iteration 8 RMS(Cart)= 0.00001353 RMS(Int)= 0.00501333 Iteration 9 RMS(Cart)= 0.00000522 RMS(Int)= 0.00501485 Iteration 10 RMS(Cart)= 0.00000202 RMS(Int)= 0.00501544 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00501567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.596633 -1.250649 0.055206 2 6 0 -0.079210 -0.667096 0.959319 3 8 0 1.258406 -0.895091 1.236366 4 6 0 2.085975 0.159756 1.546645 5 6 0 3.248612 -0.026804 2.150733 6 1 0 3.902733 0.816028 2.321651 7 1 0 3.574257 -1.010966 2.461140 8 1 0 1.745498 1.133348 1.212057 9 6 0 -0.790660 0.257973 1.913191 10 1 0 -1.863341 0.163166 1.764456 11 1 0 -0.523293 0.025602 2.945091 12 1 0 -0.500803 1.294733 1.725120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194019 0.000000 3 O 2.227719 1.384902 0.000000 4 C 3.377872 2.390954 1.376171 0.000000 5 C 4.546970 3.592191 2.356037 1.323424 0.000000 6 H 5.445385 4.462227 3.331401 2.081330 1.080487 7 H 4.821026 3.965039 2.622339 2.102826 1.082115 8 H 3.536569 2.575855 2.086244 1.084322 2.118116 9 C 2.401186 1.507245 2.446696 2.901556 4.056260 10 H 2.554399 2.126194 3.338276 3.955319 5.130045 11 H 3.160004 2.149495 2.634742 2.963432 3.855000 12 H 3.045778 2.147781 2.851145 2.830450 3.998215 6 7 8 9 10 6 H 0.000000 7 H 1.861521 0.000000 8 H 2.446539 3.082637 0.000000 9 C 4.744070 4.578532 2.773079 0.000000 10 H 5.829605 5.606374 3.777580 1.087085 0.000000 11 H 4.539070 4.254245 3.062339 1.091008 1.791242 12 H 4.469467 4.739630 2.309794 1.092821 1.771581 11 12 11 H 0.000000 12 H 1.760548 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5661413 2.2593204 1.8869812 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9722167853 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.54D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.008226 -0.035008 -0.007462 Rot= 0.999988 0.004816 -0.000558 0.000047 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560434435 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000359764 -0.001953056 0.001217855 2 6 -0.000085337 0.000182370 0.002277295 3 8 0.000086611 0.000158243 -0.006105815 4 6 -0.000498242 -0.000020294 0.003328384 5 6 -0.000106326 -0.000130975 -0.000076326 6 1 -0.000042035 -0.000027681 0.000069848 7 1 -0.000002886 0.000043602 -0.000025468 8 1 0.000293733 -0.000175282 0.000143029 9 6 0.000310900 0.001893521 -0.000853497 10 1 0.000157989 -0.000057396 -0.000152339 11 1 0.000043849 -0.000105277 -0.000109186 12 1 -0.000518020 0.000192225 0.000286220 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105815 RMS 0.001336972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004071723 RMS 0.001036850 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00028 0.00265 0.02673 0.03171 0.03917 Eigenvalues --- 0.04671 0.05894 0.06812 0.10357 0.11278 Eigenvalues --- 0.12674 0.12944 0.14418 0.16622 0.18917 Eigenvalues --- 0.19470 0.22064 0.26129 0.33838 0.34452 Eigenvalues --- 0.34745 0.35164 0.35721 0.35830 0.36447 Eigenvalues --- 0.36876 0.43480 0.61665 0.962751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.57820678D-04 EMin= 2.84546390D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08291351 RMS(Int)= 0.00483348 Iteration 2 RMS(Cart)= 0.00496313 RMS(Int)= 0.00010994 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00010944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010944 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25637 -0.00012 0.00000 0.00088 0.00088 2.25725 R2 2.61709 -0.00077 0.00000 -0.00544 -0.00544 2.61164 R3 2.84828 0.00066 0.00000 0.00290 0.00290 2.85118 R4 2.60059 0.00032 0.00000 0.00006 0.00006 2.60065 R5 2.50091 -0.00013 0.00000 0.00001 0.00001 2.50092 R6 2.04907 -0.00029 0.00000 -0.00114 -0.00114 2.04793 R7 2.04182 -0.00004 0.00000 -0.00008 -0.00008 2.04175 R8 2.04490 -0.00005 0.00000 -0.00023 -0.00023 2.04467 R9 2.05429 -0.00013 0.00000 0.00025 0.00025 2.05455 R10 2.06171 -0.00007 0.00000 -0.00163 -0.00163 2.06008 R11 2.06513 -0.00000 0.00000 0.00108 0.00108 2.06621 A1 2.08239 -0.00189 0.00000 -0.00499 -0.00538 2.07701 A2 2.18292 0.00031 0.00000 -0.00166 -0.00205 2.18087 A3 2.01567 0.00158 0.00000 0.00986 0.00947 2.02514 A4 2.09409 0.00143 0.00000 0.00529 0.00529 2.09938 A5 2.12135 -0.00040 0.00000 -0.00279 -0.00280 2.11855 A6 2.01511 0.00043 0.00000 0.00294 0.00294 2.01804 A7 2.14513 -0.00003 0.00000 0.00011 0.00011 2.14523 A8 2.08758 0.00002 0.00000 0.00017 0.00017 2.08775 A9 2.12177 -0.00001 0.00000 -0.00030 -0.00030 2.12147 A10 2.07359 -0.00002 0.00000 0.00016 0.00016 2.07375 A11 1.90250 -0.00042 0.00000 -0.00832 -0.00838 1.89411 A12 1.93069 -0.00027 0.00000 0.01633 0.01632 1.94701 A13 1.92640 0.00099 0.00000 -0.00641 -0.00648 1.91991 A14 1.93120 0.00015 0.00000 0.00291 0.00292 1.93411 A15 1.89749 -0.00030 0.00000 -0.01155 -0.01168 1.88581 A16 1.87532 -0.00013 0.00000 0.00674 0.00671 1.88203 D1 2.40855 0.00407 0.00000 0.00000 0.00000 2.40856 D2 -0.80070 0.00402 0.00000 0.04911 0.04907 -0.75163 D3 0.18259 0.00004 0.00000 0.16237 0.16244 0.34503 D4 2.30977 -0.00022 0.00000 0.17097 0.17098 2.48074 D5 -1.90027 0.00007 0.00000 0.18556 0.18554 -1.71473 D6 -2.88690 0.00019 0.00000 0.11015 0.11019 -2.77671 D7 -0.75973 -0.00007 0.00000 0.11875 0.11872 -0.64100 D8 1.31342 0.00022 0.00000 0.13334 0.13329 1.44670 D9 2.82539 -0.00007 0.00000 0.02565 0.02565 2.85104 D10 -0.37534 -0.00004 0.00000 0.03041 0.03041 -0.34493 D11 3.07201 0.00009 0.00000 0.00434 0.00434 3.07635 D12 -0.04563 0.00004 0.00000 0.00296 0.00296 -0.04267 D13 -0.00597 0.00004 0.00000 -0.00087 -0.00087 -0.00683 D14 -3.12361 -0.00001 0.00000 -0.00224 -0.00224 -3.12585 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.234335 0.001800 NO RMS Displacement 0.082804 0.001200 NO Predicted change in Energy=-1.465985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.581534 -1.232509 0.038890 2 6 0 -0.076000 -0.669973 0.963432 3 8 0 1.261053 -0.892278 1.233345 4 6 0 2.083016 0.156073 1.578699 5 6 0 3.258930 -0.049391 2.150080 6 1 0 3.907502 0.790312 2.354084 7 1 0 3.599861 -1.044938 2.401801 8 1 0 1.725825 1.141773 1.304363 9 6 0 -0.793943 0.268106 1.902039 10 1 0 -1.862049 0.078382 1.829920 11 1 0 -0.447889 0.149606 2.928988 12 1 0 -0.613230 1.304838 1.605335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194483 0.000000 3 O 2.222073 1.382021 0.000000 4 C 3.376241 2.392124 1.376203 0.000000 5 C 4.539390 3.593747 2.354225 1.323429 0.000000 6 H 5.440898 4.464822 3.330294 2.081400 1.080446 7 H 4.806516 3.965030 2.618897 2.102556 1.081995 8 H 3.544367 2.577834 2.087683 1.083720 2.117668 9 C 2.401726 1.508781 2.452886 2.897240 4.072851 10 H 2.562409 2.121511 3.324432 3.953819 5.132568 11 H 3.206364 2.161810 2.623206 2.868589 3.792995 12 H 2.982094 2.144886 2.911809 2.930890 4.138153 6 7 8 9 10 6 H 0.000000 7 H 1.861468 0.000000 8 H 2.446457 3.081897 0.000000 9 C 4.751908 4.612956 2.733083 0.000000 10 H 5.836892 5.605476 3.778868 1.087219 0.000000 11 H 4.439646 4.253134 2.889435 1.090146 1.792448 12 H 4.611115 4.889371 2.363969 1.093392 1.764705 11 12 11 H 0.000000 12 H 1.764641 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5594889 2.2620054 1.8833483 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9863395329 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.54D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.017859 0.021199 -0.002384 Rot= 0.999993 -0.002956 0.001865 0.001263 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560564812 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001272510 -0.003362322 0.002782001 2 6 0.001489034 0.004641864 -0.001768772 3 8 0.000933819 -0.000675054 -0.004631786 4 6 -0.000894062 -0.000565454 0.003907968 5 6 -0.000048527 0.000005205 -0.000067046 6 1 -0.000003353 -0.000013390 0.000014774 7 1 0.000025907 -0.000011641 -0.000003165 8 1 -0.000019404 0.000035681 -0.000021868 9 6 -0.000034600 0.000272313 -0.000372244 10 1 -0.000130557 -0.000049103 0.000205899 11 1 -0.000093898 -0.000191756 0.000002912 12 1 0.000048151 -0.000086342 -0.000048673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004641864 RMS 0.001555214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005498868 RMS 0.001100605 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-04 DEPred=-1.47D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 1.0792D+00 1.1179D+00 Trust test= 8.89D-01 RLast= 3.73D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00270 0.02670 0.03168 0.03492 Eigenvalues --- 0.04671 0.05799 0.06877 0.10355 0.11279 Eigenvalues --- 0.12677 0.12934 0.14346 0.16697 0.18906 Eigenvalues --- 0.19403 0.22186 0.25967 0.33834 0.34347 Eigenvalues --- 0.34785 0.35103 0.35639 0.35830 0.36342 Eigenvalues --- 0.36879 0.43452 0.61663 0.962541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.46608848D-06 EMin= 3.87122663D-04 Quartic linear search produced a step of -0.02930. Iteration 1 RMS(Cart)= 0.01150981 RMS(Int)= 0.00007000 Iteration 2 RMS(Cart)= 0.00008187 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25725 -0.00003 -0.00003 0.00008 0.00006 2.25730 R2 2.61164 0.00003 0.00016 -0.00049 -0.00033 2.61131 R3 2.85118 -0.00007 -0.00009 -0.00004 -0.00012 2.85106 R4 2.60065 -0.00002 -0.00000 -0.00007 -0.00007 2.60058 R5 2.50092 -0.00004 -0.00000 -0.00013 -0.00013 2.50079 R6 2.04793 0.00004 0.00003 -0.00004 -0.00001 2.04793 R7 2.04175 -0.00001 0.00000 -0.00006 -0.00005 2.04169 R8 2.04467 0.00002 0.00001 0.00004 0.00005 2.04472 R9 2.05455 0.00012 -0.00001 0.00026 0.00026 2.05480 R10 2.06008 -0.00001 0.00005 0.00026 0.00030 2.06038 R11 2.06621 -0.00006 -0.00003 -0.00047 -0.00050 2.06571 A1 2.07701 0.00014 0.00016 -0.00020 -0.00003 2.07698 A2 2.18087 -0.00036 0.00006 -0.00132 -0.00125 2.17962 A3 2.02514 0.00018 -0.00028 0.00154 0.00127 2.02641 A4 2.09938 -0.00016 -0.00015 0.00065 0.00050 2.09988 A5 2.11855 -0.00003 0.00008 -0.00048 -0.00039 2.11816 A6 2.01804 0.00000 -0.00009 0.00047 0.00039 2.01843 A7 2.14523 0.00002 -0.00000 0.00000 0.00000 2.14523 A8 2.08775 0.00000 -0.00000 -0.00001 -0.00002 2.08773 A9 2.12147 0.00002 0.00001 0.00018 0.00019 2.12166 A10 2.07375 -0.00002 -0.00000 -0.00015 -0.00016 2.07359 A11 1.89411 0.00020 0.00025 0.00083 0.00107 1.89519 A12 1.94701 -0.00016 -0.00048 -0.00227 -0.00275 1.94426 A13 1.91991 -0.00009 0.00019 0.00156 0.00175 1.92166 A14 1.93411 -0.00015 -0.00009 -0.00258 -0.00267 1.93145 A15 1.88581 0.00005 0.00034 0.00169 0.00203 1.88785 A16 1.88203 0.00015 -0.00020 0.00091 0.00072 1.88275 D1 2.40856 0.00550 -0.00000 0.00000 -0.00000 2.40855 D2 -0.75163 0.00348 -0.00144 0.00085 -0.00059 -0.75222 D3 0.34503 -0.00098 -0.00476 -0.00916 -0.01392 0.33111 D4 2.48074 -0.00114 -0.00501 -0.01330 -0.01831 2.46243 D5 -1.71473 -0.00112 -0.00544 -0.01259 -0.01803 -1.73276 D6 -2.77671 0.00116 -0.00323 -0.01008 -0.01331 -2.79003 D7 -0.64100 0.00100 -0.00348 -0.01423 -0.01770 -0.65871 D8 1.44670 0.00103 -0.00391 -0.01351 -0.01742 1.42929 D9 2.85104 0.00006 -0.00075 0.01398 0.01322 2.86426 D10 -0.34493 0.00004 -0.00089 0.01397 0.01308 -0.33185 D11 3.07635 -0.00000 -0.00013 0.00159 0.00146 3.07781 D12 -0.04267 0.00000 -0.00009 0.00088 0.00079 -0.04187 D13 -0.00683 0.00002 0.00003 0.00158 0.00160 -0.00523 D14 -3.12585 0.00002 0.00007 0.00087 0.00093 -3.12491 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.033050 0.001800 NO RMS Displacement 0.011509 0.001200 NO Predicted change in Energy=-2.466505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.579000 -1.239186 0.044612 2 6 0 -0.075519 -0.672094 0.967530 3 8 0 1.260656 -0.893376 1.241706 4 6 0 2.082610 0.156017 1.583759 5 6 0 3.263305 -0.048636 2.145329 6 1 0 3.911020 0.791975 2.348153 7 1 0 3.608825 -1.044216 2.390697 8 1 0 1.721217 1.141765 1.315173 9 6 0 -0.797202 0.270018 1.899097 10 1 0 -1.866147 0.089427 1.814919 11 1 0 -0.465379 0.142089 2.929774 12 1 0 -0.602844 1.306217 1.610229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194514 0.000000 3 O 2.221926 1.381848 0.000000 4 C 3.376348 2.392285 1.376166 0.000000 5 C 4.538031 3.594949 2.353874 1.323361 0.000000 6 H 5.439871 4.465660 3.330024 2.081304 1.080417 7 H 4.804165 3.967149 2.618555 2.102627 1.082020 8 H 3.546019 2.576665 2.087897 1.083717 2.117605 9 C 2.400921 1.508714 2.453656 2.899267 4.080428 10 H 2.560458 2.122341 3.327367 3.956077 5.141936 11 H 3.200780 2.159928 2.626968 2.881700 3.815077 12 H 2.988445 2.145891 2.906312 2.921527 4.131472 6 7 8 9 10 6 H 0.000000 7 H 1.861378 0.000000 8 H 2.446352 3.081936 0.000000 9 C 4.758303 4.624063 2.728249 0.000000 10 H 5.844105 5.620675 3.771782 1.087355 0.000000 11 H 4.462454 4.277506 2.896116 1.090307 1.791041 12 H 4.602601 4.885879 2.348480 1.093128 1.765902 11 12 11 H 0.000000 12 H 1.765018 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5638365 2.2606486 1.8817977 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9712760420 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000836 -0.010458 0.002190 Rot= 0.999999 0.001633 -0.000006 0.000007 Ang= 0.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560566841 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001174027 -0.003462049 0.002702692 2 6 0.001144817 0.004655567 -0.002013897 3 8 0.000874966 -0.000610749 -0.004570466 4 6 -0.000891271 -0.000545569 0.003810694 5 6 0.000022074 -0.000011879 0.000017300 6 1 0.000005162 0.000003186 -0.000000177 7 1 -0.000002422 0.000004872 0.000002247 8 1 -0.000010675 0.000001576 0.000016316 9 6 -0.000006384 -0.000048456 0.000055936 10 1 0.000013375 -0.000000315 -0.000005037 11 1 0.000006971 0.000018960 0.000009132 12 1 0.000017415 -0.000005143 -0.000024739 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655567 RMS 0.001539832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005504240 RMS 0.001097827 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.03D-06 DEPred=-2.47D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.8149D+00 1.3512D-01 Trust test= 8.23D-01 RLast= 4.50D-02 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00048 0.00246 0.02693 0.03169 0.03586 Eigenvalues --- 0.04680 0.05896 0.06845 0.10356 0.11260 Eigenvalues --- 0.12676 0.12940 0.14468 0.16533 0.18751 Eigenvalues --- 0.19646 0.21967 0.26127 0.33845 0.34375 Eigenvalues --- 0.34713 0.35188 0.35561 0.35830 0.36232 Eigenvalues --- 0.36889 0.43453 0.61725 0.964281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.60116656D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48703 0.51297 Iteration 1 RMS(Cart)= 0.00744100 RMS(Int)= 0.00003197 Iteration 2 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25730 0.00005 -0.00003 0.00004 0.00001 2.25731 R2 2.61131 0.00004 0.00017 -0.00011 0.00006 2.61138 R3 2.85106 -0.00002 0.00006 0.00006 0.00013 2.85118 R4 2.60058 0.00002 0.00004 -0.00006 -0.00003 2.60055 R5 2.50079 0.00003 0.00007 -0.00002 0.00005 2.50084 R6 2.04793 0.00000 0.00000 -0.00003 -0.00003 2.04790 R7 2.04169 0.00001 0.00003 -0.00003 -0.00000 2.04169 R8 2.04472 -0.00001 -0.00002 0.00001 -0.00001 2.04471 R9 2.05480 -0.00001 -0.00013 0.00018 0.00005 2.05486 R10 2.06038 0.00001 -0.00016 0.00003 -0.00013 2.06025 R11 2.06571 0.00000 0.00026 -0.00017 0.00009 2.06580 A1 2.07698 0.00009 0.00002 0.00023 0.00024 2.07722 A2 2.17962 -0.00004 0.00064 -0.00087 -0.00023 2.17939 A3 2.02641 -0.00009 -0.00065 0.00064 -0.00001 2.02640 A4 2.09988 -0.00003 -0.00026 -0.00010 -0.00035 2.09953 A5 2.11816 0.00000 0.00020 -0.00031 -0.00011 2.11805 A6 2.01843 -0.00000 -0.00020 0.00038 0.00018 2.01861 A7 2.14523 0.00000 -0.00000 -0.00002 -0.00002 2.14521 A8 2.08773 0.00000 0.00001 -0.00005 -0.00004 2.08768 A9 2.12166 0.00000 -0.00010 0.00012 0.00002 2.12168 A10 2.07359 -0.00000 0.00008 -0.00005 0.00003 2.07362 A11 1.89519 -0.00000 -0.00055 0.00042 -0.00013 1.89506 A12 1.94426 0.00003 0.00141 -0.00035 0.00106 1.94532 A13 1.92166 -0.00005 -0.00090 -0.00021 -0.00111 1.92055 A14 1.93145 0.00000 0.00137 -0.00119 0.00018 1.93163 A15 1.88785 0.00002 -0.00104 0.00035 -0.00069 1.88715 A16 1.88275 0.00000 -0.00037 0.00099 0.00063 1.88337 D1 2.40855 0.00550 0.00000 0.00000 0.00000 2.40856 D2 -0.75222 0.00346 0.00030 0.00010 0.00040 -0.75182 D3 0.33111 -0.00110 0.00714 0.00470 0.01184 0.34296 D4 2.46243 -0.00107 0.00939 0.00327 0.01267 2.47510 D5 -1.73276 -0.00108 0.00925 0.00415 0.01340 -1.71936 D6 -2.79003 0.00108 0.00683 0.00458 0.01141 -2.77861 D7 -0.65871 0.00111 0.00908 0.00316 0.01223 -0.64647 D8 1.42929 0.00110 0.00893 0.00403 0.01297 1.44225 D9 2.86426 -0.00000 -0.00678 0.01374 0.00695 2.87122 D10 -0.33185 0.00001 -0.00671 0.01474 0.00803 -0.32382 D11 3.07781 0.00001 -0.00075 0.00165 0.00090 3.07871 D12 -0.04187 0.00000 -0.00041 0.00116 0.00076 -0.04112 D13 -0.00523 -0.00001 -0.00082 0.00056 -0.00026 -0.00549 D14 -3.12491 -0.00001 -0.00048 0.00008 -0.00040 -3.12532 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.020008 0.001800 NO RMS Displacement 0.007439 0.001200 NO Predicted change in Energy=-3.131781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.577462 -1.238014 0.043340 2 6 0 -0.075116 -0.671625 0.967312 3 8 0 1.260400 -0.893923 1.244036 4 6 0 2.082045 0.155104 1.587886 5 6 0 3.264873 -0.050489 2.144666 6 1 0 3.911814 0.790168 2.349758 7 1 0 3.612763 -1.046721 2.383924 8 1 0 1.718113 1.141641 1.325761 9 6 0 -0.797822 0.271242 1.897431 10 1 0 -1.866044 0.083417 1.819809 11 1 0 -0.459971 0.152595 2.927188 12 1 0 -0.612051 1.306605 1.599866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194518 0.000000 3 O 2.222117 1.381881 0.000000 4 C 3.376296 2.392057 1.376151 0.000000 5 C 4.537546 3.595483 2.353811 1.323387 0.000000 6 H 5.439364 4.465827 3.329982 2.081300 1.080416 7 H 4.803427 3.968368 2.618455 2.102655 1.082013 8 H 3.546411 2.575285 2.087990 1.083703 2.117603 9 C 2.400847 1.508782 2.453734 2.898783 4.082906 10 H 2.561731 2.122324 3.325862 3.955544 5.142934 11 H 3.203776 2.160687 2.624477 2.873253 3.811567 12 H 2.983129 2.145185 2.911188 2.929890 4.143555 6 7 8 9 10 6 H 0.000000 7 H 1.861387 0.000000 8 H 2.446308 3.081937 0.000000 9 C 4.759680 4.628927 2.722927 0.000000 10 H 5.844996 5.622523 3.769629 1.087383 0.000000 11 H 4.455606 4.280264 2.878686 1.090239 1.791121 12 H 4.614586 4.899179 2.352024 1.093176 1.765520 11 12 11 H 0.000000 12 H 1.765404 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5655003 2.2604824 1.8812572 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9689459302 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.002030 0.000816 -0.000075 Rot= 1.000000 -0.000054 0.000245 0.000182 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560567065 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001140642 -0.003461110 0.002726480 2 6 0.001155256 0.004623529 -0.001945903 3 8 0.000856829 -0.000600352 -0.004651895 4 6 -0.000891517 -0.000560027 0.003843644 5 6 0.000005285 -0.000004188 0.000006625 6 1 0.000002518 0.000000937 0.000001353 7 1 -0.000000261 0.000002163 0.000000254 8 1 0.000000639 -0.000002066 0.000002765 9 6 0.000013765 -0.000008619 0.000018498 10 1 0.000009819 -0.000004930 -0.000010030 11 1 -0.000012023 0.000009323 0.000007672 12 1 0.000000332 0.000005340 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651895 RMS 0.001544077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005504832 RMS 0.001097665 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-07 DEPred=-3.13D-07 R= 7.14D-01 Trust test= 7.14D-01 RLast= 3.24D-02 DXMaxT set to 1.08D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00064 0.00248 0.02689 0.03169 0.03594 Eigenvalues --- 0.04674 0.05893 0.06920 0.10356 0.11275 Eigenvalues --- 0.12754 0.12956 0.14192 0.16776 0.18854 Eigenvalues --- 0.19568 0.21982 0.26132 0.33858 0.34330 Eigenvalues --- 0.34753 0.35156 0.35641 0.35833 0.36249 Eigenvalues --- 0.36889 0.43453 0.61653 0.961741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.10307336D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73046 0.25386 0.01568 Iteration 1 RMS(Cart)= 0.00199651 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25731 0.00001 -0.00000 0.00001 0.00001 2.25732 R2 2.61138 0.00000 -0.00001 0.00004 0.00002 2.61140 R3 2.85118 0.00000 -0.00003 0.00000 -0.00003 2.85115 R4 2.60055 0.00001 0.00001 0.00002 0.00003 2.60058 R5 2.50084 0.00001 -0.00001 0.00002 0.00001 2.50085 R6 2.04790 -0.00000 0.00001 -0.00000 0.00000 2.04791 R7 2.04169 0.00000 0.00000 0.00001 0.00001 2.04170 R8 2.04471 -0.00000 0.00000 -0.00001 -0.00001 2.04470 R9 2.05486 -0.00001 -0.00002 -0.00002 -0.00003 2.05482 R10 2.06025 0.00000 0.00003 0.00000 0.00003 2.06029 R11 2.06580 0.00000 -0.00002 0.00001 -0.00000 2.06580 A1 2.07722 0.00002 -0.00007 0.00003 -0.00003 2.07719 A2 2.17939 -0.00005 0.00008 0.00001 0.00009 2.17948 A3 2.02640 -0.00000 -0.00002 -0.00004 -0.00006 2.02634 A4 2.09953 0.00001 0.00009 -0.00002 0.00006 2.09959 A5 2.11805 0.00000 0.00004 0.00001 0.00004 2.11809 A6 2.01861 -0.00000 -0.00006 -0.00001 -0.00006 2.01855 A7 2.14521 -0.00000 0.00001 0.00001 0.00002 2.14522 A8 2.08768 0.00000 0.00001 -0.00001 0.00000 2.08769 A9 2.12168 0.00000 -0.00001 0.00001 0.00000 2.12168 A10 2.07362 -0.00000 -0.00000 -0.00000 -0.00001 2.07361 A11 1.89506 -0.00002 0.00002 -0.00011 -0.00009 1.89497 A12 1.94532 0.00003 -0.00024 0.00019 -0.00005 1.94527 A13 1.92055 0.00000 0.00027 -0.00010 0.00017 1.92072 A14 1.93163 -0.00000 -0.00001 0.00000 -0.00001 1.93162 A15 1.88715 0.00000 0.00015 0.00001 0.00016 1.88731 A16 1.88337 -0.00001 -0.00018 0.00001 -0.00017 1.88320 D1 2.40856 0.00550 -0.00000 0.00000 0.00000 2.40856 D2 -0.75182 0.00347 -0.00010 -0.00009 -0.00019 -0.75201 D3 0.34296 -0.00109 -0.00297 -0.00012 -0.00309 0.33987 D4 2.47510 -0.00109 -0.00313 -0.00007 -0.00319 2.47191 D5 -1.71936 -0.00108 -0.00333 0.00000 -0.00333 -1.72269 D6 -2.77861 0.00108 -0.00287 -0.00002 -0.00289 -2.78150 D7 -0.64647 0.00108 -0.00302 0.00003 -0.00299 -0.64946 D8 1.44225 0.00109 -0.00322 0.00010 -0.00312 1.43913 D9 2.87122 -0.00001 -0.00208 -0.00008 -0.00216 2.86906 D10 -0.32382 -0.00000 -0.00237 0.00010 -0.00227 -0.32609 D11 3.07871 0.00000 -0.00027 0.00005 -0.00021 3.07850 D12 -0.04112 0.00000 -0.00022 0.00006 -0.00016 -0.04128 D13 -0.00549 -0.00000 0.00004 -0.00014 -0.00010 -0.00559 D14 -3.12532 -0.00000 0.00009 -0.00014 -0.00004 -3.12536 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005742 0.001800 NO RMS Displacement 0.001997 0.001200 NO Predicted change in Energy=-3.104486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.577997 -1.238195 0.043570 2 6 0 -0.075248 -0.671698 0.967264 3 8 0 1.260474 -0.893777 1.243230 4 6 0 2.082221 0.155343 1.586618 5 6 0 3.264378 -0.049999 2.144929 6 1 0 3.911524 0.790647 2.349444 7 1 0 3.611554 -1.046043 2.385987 8 1 0 1.718993 1.141671 1.322722 9 6 0 -0.797557 0.270858 1.897980 10 1 0 -1.865950 0.084812 1.818699 11 1 0 -0.461185 0.149929 2.927974 12 1 0 -0.609666 1.306451 1.602559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194523 0.000000 3 O 2.222113 1.381894 0.000000 4 C 3.376345 2.392127 1.376168 0.000000 5 C 4.537771 3.595345 2.353859 1.323394 0.000000 6 H 5.439582 4.465784 3.330024 2.081313 1.080422 7 H 4.803768 3.968050 2.618522 2.102661 1.082009 8 H 3.546288 2.575647 2.087967 1.083705 2.117620 9 C 2.400892 1.508766 2.453684 2.898864 4.082064 10 H 2.561299 2.122230 3.326159 3.955615 5.142457 11 H 3.203174 2.160649 2.625223 2.875444 3.812210 12 H 2.984405 2.145292 2.909905 2.927722 4.140330 6 7 8 9 10 6 H 0.000000 7 H 1.861383 0.000000 8 H 2.446337 3.081949 0.000000 9 C 4.759144 4.627380 2.724383 0.000000 10 H 5.844579 5.621717 3.770247 1.087365 0.000000 11 H 4.457107 4.279171 2.883325 1.090256 1.791117 12 H 4.611404 4.895579 2.351194 1.093175 1.765607 11 12 11 H 0.000000 12 H 1.765309 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5649868 2.2605161 1.8814127 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9685515371 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000602 -0.000006 -0.000015 Rot= 1.000000 -0.000020 -0.000072 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560567095 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001137892 -0.003445812 0.002732576 2 6 0.001166063 0.004610208 -0.001941656 3 8 0.000861836 -0.000597796 -0.004642808 4 6 -0.000889974 -0.000565920 0.003852721 5 6 -0.000002368 0.000002197 -0.000001101 6 1 0.000001042 -0.000001047 0.000000401 7 1 0.000000235 -0.000000773 -0.000000190 8 1 0.000001116 -0.000000277 0.000000648 9 6 -0.000000490 -0.000003179 0.000001254 10 1 0.000000147 0.000001216 -0.000000737 11 1 0.000000415 0.000000291 -0.000000719 12 1 -0.000000130 0.000000892 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642808 RMS 0.001542281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005501485 RMS 0.001096982 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.06D-08 DEPred=-3.10D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 8.24D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00065 0.00249 0.02684 0.03169 0.03597 Eigenvalues --- 0.04691 0.05904 0.06862 0.10356 0.11282 Eigenvalues --- 0.12757 0.13063 0.14076 0.16695 0.18879 Eigenvalues --- 0.19511 0.22042 0.26103 0.33841 0.34296 Eigenvalues --- 0.34790 0.35129 0.35659 0.35830 0.36244 Eigenvalues --- 0.36906 0.43427 0.61744 0.961331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.94187963D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.98314 0.01686 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25732 0.00000 -0.00000 0.00000 -0.00000 2.25732 R2 2.61140 0.00000 -0.00000 0.00000 0.00000 2.61141 R3 2.85115 -0.00000 0.00000 -0.00001 -0.00001 2.85115 R4 2.60058 -0.00000 -0.00000 -0.00000 -0.00000 2.60058 R5 2.50085 -0.00000 -0.00000 -0.00000 -0.00000 2.50085 R6 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R7 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R8 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R9 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05482 R10 2.06029 -0.00000 -0.00000 -0.00000 -0.00000 2.06028 R11 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 A1 2.07719 0.00003 0.00000 -0.00000 -0.00000 2.07719 A2 2.17948 -0.00006 -0.00000 -0.00000 -0.00000 2.17948 A3 2.02634 -0.00001 0.00000 0.00001 0.00001 2.02635 A4 2.09959 0.00000 -0.00000 -0.00000 -0.00000 2.09959 A5 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A6 2.01855 0.00000 0.00000 0.00000 0.00001 2.01856 A7 2.14522 -0.00000 -0.00000 -0.00001 -0.00001 2.14522 A8 2.08769 0.00000 -0.00000 0.00001 0.00001 2.08770 A9 2.12168 -0.00000 -0.00000 -0.00000 -0.00000 2.12168 A10 2.07361 -0.00000 0.00000 -0.00001 -0.00001 2.07361 A11 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A12 1.94527 0.00000 0.00000 0.00001 0.00001 1.94527 A13 1.92072 -0.00000 -0.00000 -0.00001 -0.00001 1.92071 A14 1.93162 0.00000 0.00000 0.00001 0.00001 1.93163 A15 1.88731 -0.00000 -0.00000 -0.00001 -0.00001 1.88730 A16 1.88320 0.00000 0.00000 -0.00000 0.00000 1.88321 D1 2.40856 0.00550 -0.00000 0.00000 0.00000 2.40856 D2 -0.75201 0.00347 0.00000 0.00001 0.00001 -0.75201 D3 0.33987 -0.00108 0.00005 -0.00001 0.00004 0.33991 D4 2.47191 -0.00108 0.00005 0.00001 0.00006 2.47197 D5 -1.72269 -0.00108 0.00006 0.00001 0.00006 -1.72262 D6 -2.78150 0.00108 0.00005 -0.00001 0.00004 -2.78146 D7 -0.64946 0.00108 0.00005 0.00001 0.00006 -0.64940 D8 1.43913 0.00108 0.00005 0.00001 0.00006 1.43919 D9 2.86906 0.00000 0.00004 -0.00001 0.00003 2.86908 D10 -0.32609 -0.00000 0.00004 -0.00001 0.00003 -0.32606 D11 3.07850 -0.00000 0.00000 -0.00001 -0.00000 3.07850 D12 -0.04128 0.00000 0.00000 0.00000 0.00000 -0.04127 D13 -0.00559 -0.00000 0.00000 -0.00001 -0.00000 -0.00559 D14 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-9.415581D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3234 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0837 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0874 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.0141 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.8751 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 116.1008 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.2976 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.3577 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.6546 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9123 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6157 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5636 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8092 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.5737 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.4555 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.0491 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.6738 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.1352 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.8997 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 138.0001 -DE/DX = 0.0055 ! ! D2 D(9,2,3,4) -43.0871 -DE/DX = 0.0035 ! ! D3 D(1,2,9,10) 19.4729 -DE/DX = -0.0011 ! ! D4 D(1,2,9,11) 141.6298 -DE/DX = -0.0011 ! ! D5 D(1,2,9,12) -98.7027 -DE/DX = -0.0011 ! ! D6 D(3,2,9,10) -159.3683 -DE/DX = 0.0011 ! ! D7 D(3,2,9,11) -37.2113 -DE/DX = 0.0011 ! ! D8 D(3,2,9,12) 82.4562 -DE/DX = 0.0011 ! ! D9 D(2,3,4,5) 164.3848 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -18.6836 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.3849 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.3649 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.3201 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.0699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02716021 RMS(Int)= 0.01017362 Iteration 2 RMS(Cart)= 0.00045348 RMS(Int)= 0.01016587 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.01016587 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.01016587 Iteration 1 RMS(Cart)= 0.01048514 RMS(Int)= 0.00392564 Iteration 2 RMS(Cart)= 0.00404898 RMS(Int)= 0.00436569 Iteration 3 RMS(Cart)= 0.00156273 RMS(Int)= 0.00473530 Iteration 4 RMS(Cart)= 0.00060303 RMS(Int)= 0.00490025 Iteration 5 RMS(Cart)= 0.00023269 RMS(Int)= 0.00496681 Iteration 6 RMS(Cart)= 0.00008978 RMS(Int)= 0.00499290 Iteration 7 RMS(Cart)= 0.00003464 RMS(Int)= 0.00500303 Iteration 8 RMS(Cart)= 0.00001337 RMS(Int)= 0.00500694 Iteration 9 RMS(Cart)= 0.00000516 RMS(Int)= 0.00500845 Iteration 10 RMS(Cart)= 0.00000199 RMS(Int)= 0.00500904 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00500926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.600082 -1.282317 0.071806 2 6 0 -0.074254 -0.672047 0.953984 3 8 0 1.266250 -0.885965 1.212734 4 6 0 2.072898 0.158020 1.604423 5 6 0 3.261041 -0.055713 2.146665 6 1 0 3.895734 0.784148 2.390015 7 1 0 3.625314 -1.056862 2.336259 8 1 0 1.692619 1.150343 1.391603 9 6 0 -0.785203 0.281200 1.882559 10 1 0 -1.852297 0.076736 1.838194 11 1 0 -0.418001 0.190209 2.905136 12 1 0 -0.622477 1.312247 1.557599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194639 0.000000 3 O 2.223062 1.381906 0.000000 4 C 3.401221 2.392142 1.376229 0.000000 5 C 4.551688 3.595351 2.353877 1.323402 0.000000 6 H 5.464132 4.465814 3.330084 2.081328 1.080473 7 H 4.799223 3.968068 2.618529 2.102741 1.082101 8 H 3.593909 2.575745 2.088142 1.083794 2.117696 9 C 2.399517 1.508768 2.453446 2.874243 4.068826 10 H 2.556403 2.122249 3.323150 3.932990 5.124346 11 H 3.198319 2.160704 2.618984 2.810243 3.764453 12 H 2.989957 2.145303 2.918622 2.932487 4.159330 6 7 8 9 10 6 H 0.000000 7 H 1.861542 0.000000 8 H 2.446353 3.082116 0.000000 9 C 4.735150 4.631297 2.671338 0.000000 10 H 5.817629 5.615811 3.730752 1.087412 0.000000 11 H 4.384795 4.269333 2.769000 1.090312 1.791214 12 H 4.624505 4.925720 2.326680 1.093222 1.765695 11 12 11 H 0.000000 12 H 1.765400 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6226651 2.2632425 1.8750693 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0252092199 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.53D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.007139 -0.033038 -0.007134 Rot= 0.999988 0.004776 -0.000541 0.000138 Ang= 0.55 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561378619 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000286235 -0.001865036 0.001271036 2 6 0.000017731 0.000091225 0.002224268 3 8 0.000129169 0.000583209 -0.005881825 4 6 -0.000505831 -0.000259886 0.003237947 5 6 -0.000094926 -0.000153631 -0.000094972 6 1 -0.000051233 -0.000032810 0.000090602 7 1 -0.000000456 0.000048833 -0.000030358 8 1 0.000285332 -0.000167729 0.000095825 9 6 0.000196836 0.001730003 -0.000949840 10 1 0.000163024 -0.000103866 -0.000168835 11 1 -0.000080711 -0.000082634 -0.000061111 12 1 -0.000345168 0.000212323 0.000267262 ------------------------------------------------------------------- Cartesian Forces: Max 0.005881825 RMS 0.001294435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003954999 RMS 0.000998317 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00065 0.00249 0.02684 0.03169 0.03595 Eigenvalues --- 0.04691 0.05904 0.06863 0.10356 0.11283 Eigenvalues --- 0.12757 0.13061 0.14076 0.16698 0.18877 Eigenvalues --- 0.19524 0.22038 0.26099 0.33841 0.34293 Eigenvalues --- 0.34792 0.35128 0.35654 0.35830 0.36242 Eigenvalues --- 0.36914 0.43435 0.61744 0.961331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.01234714D-04 EMin= 6.51411407D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02564719 RMS(Int)= 0.00034097 Iteration 2 RMS(Cart)= 0.00038437 RMS(Int)= 0.00007490 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007490 Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25754 -0.00011 0.00000 0.00098 0.00098 2.25852 R2 2.61142 -0.00072 0.00000 -0.00515 -0.00515 2.60627 R3 2.85116 0.00058 0.00000 0.00147 0.00147 2.85262 R4 2.60070 0.00030 0.00000 0.00020 0.00020 2.60090 R5 2.50087 -0.00012 0.00000 -0.00026 -0.00026 2.50061 R6 2.04807 -0.00027 0.00000 -0.00095 -0.00095 2.04713 R7 2.04180 -0.00003 0.00000 -0.00009 -0.00009 2.04170 R8 2.04487 -0.00005 0.00000 -0.00016 -0.00016 2.04471 R9 2.05491 -0.00013 0.00000 0.00003 0.00003 2.05494 R10 2.06039 -0.00008 0.00000 -0.00014 -0.00014 2.06025 R11 2.06589 0.00007 0.00000 -0.00014 -0.00014 2.06575 A1 2.07849 -0.00176 0.00000 -0.00573 -0.00601 2.07248 A2 2.17709 0.00017 0.00000 -0.00168 -0.00196 2.17513 A3 2.02601 0.00159 0.00000 0.00971 0.00943 2.03545 A4 2.09952 0.00133 0.00000 0.00792 0.00792 2.10744 A5 2.11803 -0.00041 0.00000 -0.00270 -0.00270 2.11533 A6 2.01863 0.00042 0.00000 0.00236 0.00236 2.02099 A7 2.14521 -0.00001 0.00000 0.00033 0.00033 2.14554 A8 2.08763 0.00002 0.00000 0.00024 0.00024 2.08787 A9 2.12168 -0.00000 0.00000 0.00001 0.00001 2.12169 A10 2.07368 -0.00001 0.00000 -0.00022 -0.00022 2.07346 A11 1.89494 -0.00048 0.00000 -0.00525 -0.00525 1.88969 A12 1.94528 -0.00008 0.00000 0.00514 0.00513 1.95041 A13 1.92068 0.00080 0.00000 0.00160 0.00158 1.92227 A14 1.93164 0.00009 0.00000 -0.00214 -0.00213 1.92951 A15 1.88733 -0.00017 0.00000 -0.00202 -0.00202 1.88531 A16 1.88322 -0.00015 0.00000 0.00255 0.00254 1.88575 D1 2.51327 0.00395 0.00000 0.00000 0.00000 2.51327 D2 -0.68612 0.00391 0.00000 0.04141 0.04136 -0.64476 D3 0.31929 0.00001 0.00000 0.04332 0.04334 0.36262 D4 2.45135 -0.00025 0.00000 0.04040 0.04040 2.49175 D5 -1.74325 0.00004 0.00000 0.04796 0.04798 -1.69527 D6 -2.76083 0.00012 0.00000 -0.00061 -0.00062 -2.76145 D7 -0.62878 -0.00014 0.00000 -0.00352 -0.00355 -0.63233 D8 1.45982 0.00016 0.00000 0.00404 0.00403 1.46384 D9 2.86907 -0.00007 0.00000 0.00579 0.00579 2.87486 D10 -0.32608 -0.00003 0.00000 0.00570 0.00570 -0.32038 D11 3.07850 0.00012 0.00000 0.00231 0.00231 3.08081 D12 -0.04127 0.00005 0.00000 0.00041 0.00041 -0.04086 D13 -0.00559 0.00006 0.00000 0.00235 0.00235 -0.00324 D14 -3.12536 -0.00001 0.00000 0.00045 0.00045 -3.12490 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.081252 0.001800 NO RMS Displacement 0.025647 0.001200 NO Predicted change in Energy=-1.011940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.591057 -1.286000 0.075724 2 6 0 -0.073335 -0.681401 0.967252 3 8 0 1.268952 -0.881730 1.212756 4 6 0 2.073069 0.159002 1.618435 5 6 0 3.268945 -0.061818 2.140116 6 1 0 3.902025 0.774912 2.397809 7 1 0 3.640480 -1.065345 2.300286 8 1 0 1.685296 1.153669 1.434600 9 6 0 -0.790342 0.286451 1.877134 10 1 0 -1.854332 0.065011 1.839857 11 1 0 -0.422465 0.225952 2.901647 12 1 0 -0.645694 1.311296 1.525360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195157 0.000000 3 O 2.217186 1.379180 0.000000 4 C 3.400817 2.395280 1.376336 0.000000 5 C 4.545322 3.595877 2.352068 1.323266 0.000000 6 H 5.461431 4.468874 3.328947 2.081310 1.080423 7 H 4.785737 3.964444 2.615451 2.102552 1.082016 8 H 3.602820 2.584314 2.089355 1.083293 2.117335 9 C 2.399458 1.509544 2.459011 2.877897 4.082679 10 H 2.556024 2.119085 3.323323 3.934760 5.133635 11 H 3.209403 2.164963 2.634426 2.806921 3.780113 12 H 2.974959 2.147073 2.927961 2.954339 4.193778 6 7 8 9 10 6 H 0.000000 7 H 1.861307 0.000000 8 H 2.446450 3.081587 0.000000 9 C 4.746368 4.651731 2.660204 0.000000 10 H 5.826742 5.628735 3.725369 1.087428 0.000000 11 H 4.388214 4.305416 2.730483 1.090239 1.789845 12 H 4.661612 4.961877 2.338076 1.093149 1.764353 11 12 11 H 0.000000 12 H 1.766910 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6124538 2.2641432 1.8719367 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0123901240 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.004814 -0.006064 0.002723 Rot= 1.000000 0.000833 0.000133 -0.000022 Ang= 0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561472258 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001111459 -0.003122265 0.002700386 2 6 0.000939472 0.004142302 -0.002252664 3 8 0.000873273 -0.000115836 -0.004027603 4 6 -0.000757490 -0.000752441 0.003473144 5 6 0.000065635 -0.000010429 0.000040743 6 1 0.000005909 0.000010166 0.000000215 7 1 -0.000020034 0.000002232 -0.000002178 8 1 -0.000020134 0.000021178 0.000023968 9 6 -0.000071206 -0.000180972 0.000116446 10 1 0.000004735 0.000039473 0.000007328 11 1 0.000012204 -0.000001563 -0.000009265 12 1 0.000079097 -0.000031846 -0.000070520 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142302 RMS 0.001410925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108242 RMS 0.001021354 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.36D-05 DEPred=-1.01D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 1.8149D+00 2.6727D-01 Trust test= 9.25D-01 RLast= 8.91D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00249 0.02686 0.03170 0.03664 Eigenvalues --- 0.04683 0.05922 0.06871 0.10355 0.11286 Eigenvalues --- 0.12765 0.13074 0.14179 0.16780 0.18877 Eigenvalues --- 0.19639 0.22017 0.26145 0.33839 0.34401 Eigenvalues --- 0.34793 0.35163 0.35757 0.35832 0.36431 Eigenvalues --- 0.36907 0.43392 0.61751 0.961591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.45754911D-07 EMin= 6.63301592D-04 Quartic linear search produced a step of -0.06397. Iteration 1 RMS(Cart)= 0.00669180 RMS(Int)= 0.00003097 Iteration 2 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25852 0.00005 -0.00006 0.00000 -0.00006 2.25846 R2 2.60627 0.00018 0.00033 0.00038 0.00071 2.60699 R3 2.85262 -0.00010 -0.00009 -0.00021 -0.00031 2.85232 R4 2.60090 0.00007 -0.00001 0.00015 0.00014 2.60104 R5 2.50061 0.00006 0.00002 0.00006 0.00007 2.50068 R6 2.04713 0.00002 0.00006 0.00000 0.00006 2.04719 R7 2.04170 0.00001 0.00001 0.00003 0.00004 2.04174 R8 2.04471 -0.00001 0.00001 -0.00002 -0.00001 2.04470 R9 2.05494 -0.00001 -0.00000 -0.00015 -0.00015 2.05479 R10 2.06025 -0.00000 0.00001 0.00007 0.00008 2.06033 R11 2.06575 0.00000 0.00001 -0.00004 -0.00003 2.06572 A1 2.07248 0.00029 0.00038 0.00028 0.00068 2.07316 A2 2.17513 -0.00010 0.00013 0.00023 0.00037 2.17550 A3 2.03545 -0.00022 -0.00060 -0.00050 -0.00109 2.03436 A4 2.10744 -0.00004 -0.00051 0.00057 0.00007 2.10750 A5 2.11533 0.00000 0.00017 -0.00010 0.00007 2.11540 A6 2.02099 -0.00000 -0.00015 0.00013 -0.00002 2.02097 A7 2.14554 -0.00000 -0.00002 -0.00001 -0.00003 2.14551 A8 2.08787 0.00001 -0.00002 0.00018 0.00016 2.08804 A9 2.12169 -0.00002 -0.00000 -0.00015 -0.00015 2.12153 A10 2.07346 0.00001 0.00001 -0.00003 -0.00001 2.07345 A11 1.88969 0.00009 0.00034 0.00063 0.00096 1.89066 A12 1.95041 0.00000 -0.00033 -0.00078 -0.00111 1.94930 A13 1.92227 -0.00018 -0.00010 -0.00028 -0.00039 1.92188 A14 1.92951 0.00000 0.00014 0.00023 0.00036 1.92987 A15 1.88531 0.00004 0.00013 0.00070 0.00083 1.88614 A16 1.88575 0.00005 -0.00016 -0.00045 -0.00061 1.88514 D1 2.51327 0.00511 -0.00000 0.00000 -0.00000 2.51327 D2 -0.64476 0.00316 -0.00265 0.00046 -0.00218 -0.64694 D3 0.36262 -0.00107 -0.00277 -0.01023 -0.01300 0.34962 D4 2.49175 -0.00101 -0.00258 -0.01002 -0.01260 2.47915 D5 -1.69527 -0.00106 -0.00307 -0.01128 -0.01435 -1.70962 D6 -2.76145 0.00101 0.00004 -0.01072 -0.01068 -2.77213 D7 -0.63233 0.00107 0.00023 -0.01051 -0.01029 -0.64261 D8 1.46384 0.00101 -0.00026 -0.01178 -0.01204 1.45181 D9 2.87486 -0.00001 -0.00037 -0.00325 -0.00362 2.87124 D10 -0.32038 0.00002 -0.00036 -0.00296 -0.00332 -0.32370 D11 3.08081 0.00001 -0.00015 -0.00008 -0.00023 3.08058 D12 -0.04086 0.00001 -0.00003 -0.00010 -0.00013 -0.04099 D13 -0.00324 -0.00002 -0.00015 -0.00040 -0.00055 -0.00379 D14 -3.12490 -0.00002 -0.00003 -0.00042 -0.00044 -3.12535 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.019960 0.001800 NO RMS Displacement 0.006694 0.001200 NO Predicted change in Energy=-9.631745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.592928 -1.287829 0.077049 2 6 0 -0.074019 -0.682013 0.967018 3 8 0 1.268851 -0.881692 1.211981 4 6 0 2.073138 0.159888 1.615391 5 6 0 3.267803 -0.059964 2.140343 6 1 0 3.901293 0.777103 2.396008 7 1 0 3.637973 -1.063243 2.305113 8 1 0 1.686484 1.154226 1.427274 9 6 0 -0.789792 0.285142 1.878342 10 1 0 -1.855073 0.071657 1.834480 11 1 0 -0.427057 0.215760 2.904170 12 1 0 -0.635132 1.310966 1.533807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195125 0.000000 3 O 2.217935 1.379557 0.000000 4 C 3.401512 2.395719 1.376411 0.000000 5 C 4.546436 3.596027 2.352212 1.323304 0.000000 6 H 5.462557 4.469243 3.329155 2.081458 1.080442 7 H 4.786985 3.964179 2.615461 2.102492 1.082008 8 H 3.603117 2.585146 2.089433 1.083327 2.117379 9 C 2.399510 1.509381 2.458363 2.877708 4.080665 10 H 2.555342 2.119590 3.324948 3.935305 5.133687 11 H 3.206386 2.164068 2.635149 2.813370 3.783047 12 H 2.979540 2.146639 2.921724 2.943869 4.180937 6 7 8 9 10 6 H 0.000000 7 H 1.861309 0.000000 8 H 2.446639 3.081570 0.000000 9 C 4.745132 4.648158 2.662840 0.000000 10 H 5.826552 5.628769 3.725641 1.087347 0.000000 11 H 4.394080 4.303392 2.743902 1.090282 1.790038 12 H 4.648392 4.948858 2.329339 1.093133 1.764808 11 12 11 H 0.000000 12 H 1.766541 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6136565 2.2637922 1.8721638 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0062875038 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.57D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002090 -0.001876 0.000162 Rot= 1.000000 0.000201 -0.000207 -0.000158 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561473103 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000934048 -0.003060703 0.002650586 2 6 0.000930311 0.003959074 -0.001968304 3 8 0.000747860 -0.000104037 -0.004195248 4 6 -0.000758244 -0.000758278 0.003507369 5 6 0.000026731 -0.000014476 0.000012158 6 1 -0.000010821 0.000005851 -0.000005291 7 1 -0.000008553 -0.000003122 -0.000002430 8 1 -0.000001612 -0.000004200 0.000006685 9 6 -0.000001670 -0.000042908 0.000018104 10 1 -0.000001282 0.000014083 -0.000002152 11 1 0.000011845 0.000001836 -0.000004285 12 1 -0.000000517 0.000006878 -0.000017192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195248 RMS 0.001387504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053248 RMS 0.001007573 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.44D-07 DEPred=-9.63D-07 R= 8.77D-01 Trust test= 8.77D-01 RLast= 3.06D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00091 0.00246 0.02669 0.03170 0.03627 Eigenvalues --- 0.04676 0.05724 0.06874 0.10353 0.11299 Eigenvalues --- 0.12634 0.13016 0.13912 0.16332 0.18862 Eigenvalues --- 0.19565 0.22053 0.26089 0.33430 0.33936 Eigenvalues --- 0.34796 0.34971 0.35391 0.35828 0.36084 Eigenvalues --- 0.36909 0.43304 0.61639 0.962581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.64093171D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67422 0.32578 Iteration 1 RMS(Cart)= 0.00241009 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25846 -0.00002 0.00002 -0.00004 -0.00002 2.25844 R2 2.60699 0.00000 -0.00023 0.00027 0.00003 2.60702 R3 2.85232 -0.00002 0.00010 -0.00012 -0.00002 2.85230 R4 2.60104 0.00001 -0.00005 0.00004 -0.00000 2.60104 R5 2.50068 0.00001 -0.00002 0.00006 0.00003 2.50072 R6 2.04719 -0.00000 -0.00002 0.00000 -0.00002 2.04717 R7 2.04174 -0.00000 -0.00001 0.00000 -0.00001 2.04173 R8 2.04470 -0.00000 0.00000 -0.00001 -0.00001 2.04469 R9 2.05479 -0.00000 0.00005 -0.00004 0.00001 2.05480 R10 2.06033 -0.00000 -0.00003 -0.00002 -0.00005 2.06029 R11 2.06572 0.00001 0.00001 0.00006 0.00007 2.06579 A1 2.07316 0.00004 -0.00022 0.00032 0.00010 2.07326 A2 2.17550 -0.00004 -0.00012 0.00007 -0.00005 2.17545 A3 2.03436 -0.00003 0.00035 -0.00040 -0.00005 2.03432 A4 2.10750 0.00001 -0.00002 -0.00000 -0.00003 2.10748 A5 2.11540 -0.00001 -0.00002 -0.00005 -0.00007 2.11533 A6 2.02097 0.00000 0.00001 0.00008 0.00008 2.02105 A7 2.14551 0.00000 0.00001 -0.00000 0.00001 2.14552 A8 2.08804 -0.00001 -0.00005 -0.00003 -0.00009 2.08795 A9 2.12153 -0.00000 0.00005 -0.00008 -0.00003 2.12150 A10 2.07345 0.00002 0.00000 0.00011 0.00012 2.07356 A11 1.89066 0.00002 -0.00031 0.00038 0.00007 1.89072 A12 1.94930 -0.00001 0.00036 -0.00005 0.00031 1.94962 A13 1.92188 -0.00002 0.00013 -0.00058 -0.00045 1.92143 A14 1.92987 0.00001 -0.00012 0.00026 0.00014 1.93001 A15 1.88614 -0.00001 -0.00027 -0.00003 -0.00031 1.88584 A16 1.88514 0.00001 0.00020 0.00001 0.00021 1.88535 D1 2.51327 0.00505 0.00000 0.00000 0.00000 2.51327 D2 -0.64694 0.00318 0.00071 -0.00066 0.00005 -0.64689 D3 0.34962 -0.00100 0.00423 -0.00064 0.00360 0.35322 D4 2.47915 -0.00098 0.00411 -0.00009 0.00402 2.48317 D5 -1.70962 -0.00099 0.00468 -0.00049 0.00418 -1.70544 D6 -2.77213 0.00099 0.00348 0.00006 0.00354 -2.76859 D7 -0.64261 0.00101 0.00335 0.00062 0.00397 -0.63864 D8 1.45181 0.00100 0.00392 0.00021 0.00413 1.45593 D9 2.87124 0.00000 0.00118 0.00121 0.00239 2.87363 D10 -0.32370 0.00001 0.00108 0.00175 0.00283 -0.32087 D11 3.08058 0.00000 0.00008 0.00025 0.00033 3.08090 D12 -0.04099 0.00000 0.00004 0.00024 0.00028 -0.04071 D13 -0.00379 -0.00000 0.00018 -0.00032 -0.00014 -0.00393 D14 -3.12535 -0.00000 0.00014 -0.00034 -0.00019 -3.12554 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006879 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-7.106091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.592449 -1.287509 0.076666 2 6 0 -0.073916 -0.681864 0.966954 3 8 0 1.268757 -0.881854 1.212842 4 6 0 2.072978 0.159565 1.616796 5 6 0 3.268343 -0.060513 2.140101 6 1 0 3.901565 0.776529 2.396491 7 1 0 3.639205 -1.063871 2.302785 8 1 0 1.685508 1.153995 1.430914 9 6 0 -0.790011 0.285517 1.877770 10 1 0 -1.854978 0.070019 1.836058 11 1 0 -0.425413 0.219131 2.903110 12 1 0 -0.638046 1.310855 1.530490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195113 0.000000 3 O 2.218004 1.379575 0.000000 4 C 3.401547 2.395714 1.376409 0.000000 5 C 4.546317 3.596254 2.352180 1.323322 0.000000 6 H 5.462418 4.469332 3.329104 2.081418 1.080438 7 H 4.786703 3.964548 2.615365 2.102486 1.082004 8 H 3.603334 2.584803 2.089478 1.083318 2.117391 9 C 2.399462 1.509373 2.458336 2.877617 4.081518 10 H 2.555840 2.119635 3.324482 3.935090 5.133994 11 H 3.207280 2.164264 2.634271 2.810713 3.782092 12 H 2.977781 2.146333 2.923144 2.946620 4.184753 6 7 8 9 10 6 H 0.000000 7 H 1.861367 0.000000 8 H 2.446575 3.081563 0.000000 9 C 4.745635 4.649672 2.661227 0.000000 10 H 5.826751 5.629351 3.724807 1.087352 0.000000 11 H 4.392049 4.304371 2.738123 1.090257 1.790109 12 H 4.652261 4.952843 2.330971 1.093167 1.764644 11 12 11 H 0.000000 12 H 1.766681 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6144869 2.2637046 1.8719549 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0056135093 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000653 0.000192 0.000002 Rot= 1.000000 -0.000007 0.000080 0.000057 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561473158 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000927691 -0.003067775 0.002639531 2 6 0.000943913 0.003947785 -0.001925957 3 8 0.000743285 -0.000103047 -0.004226419 4 6 -0.000756263 -0.000774660 0.003522784 5 6 0.000002992 -0.000004716 -0.000000300 6 1 -0.000003839 0.000001247 -0.000001084 7 1 -0.000002081 -0.000001115 -0.000001372 8 1 0.000001606 -0.000002746 -0.000002578 9 6 0.000006378 0.000000537 -0.000003654 10 1 -0.000002191 0.000001489 -0.000000476 11 1 -0.000003836 -0.000001066 -0.000000966 12 1 -0.000002273 0.000004066 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.004226419 RMS 0.001388766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005044911 RMS 0.001005869 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.59D-08 DEPred=-7.11D-08 R= 7.86D-01 Trust test= 7.86D-01 RLast= 1.03D-02 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00109 0.00246 0.02683 0.03170 0.03653 Eigenvalues --- 0.04670 0.05696 0.06855 0.10349 0.11273 Eigenvalues --- 0.12737 0.13070 0.13864 0.15940 0.18876 Eigenvalues --- 0.19839 0.21937 0.26321 0.33657 0.34392 Eigenvalues --- 0.34801 0.35195 0.35574 0.35829 0.36222 Eigenvalues --- 0.36904 0.43206 0.61648 0.962271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.56664297D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81707 0.18597 -0.00304 Iteration 1 RMS(Cart)= 0.00040918 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25844 -0.00001 0.00000 -0.00000 0.00000 2.25844 R2 2.60702 -0.00001 -0.00000 -0.00003 -0.00004 2.60698 R3 2.85230 0.00000 0.00000 -0.00002 -0.00002 2.85229 R4 2.60104 -0.00000 0.00000 -0.00000 -0.00000 2.60103 R5 2.50072 -0.00000 -0.00001 0.00000 -0.00000 2.50071 R6 2.04717 -0.00000 0.00000 -0.00001 -0.00001 2.04717 R7 2.04173 -0.00000 0.00000 -0.00000 -0.00000 2.04173 R8 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R9 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R10 2.06029 -0.00000 0.00001 -0.00000 0.00001 2.06029 R11 2.06579 0.00000 -0.00001 0.00001 0.00000 2.06579 A1 2.07326 0.00001 -0.00002 -0.00004 -0.00006 2.07320 A2 2.17545 -0.00005 0.00001 0.00000 0.00001 2.17546 A3 2.03432 0.00001 0.00001 0.00004 0.00005 2.03436 A4 2.10748 0.00001 0.00001 0.00007 0.00007 2.10755 A5 2.11533 -0.00000 0.00001 -0.00002 -0.00000 2.11532 A6 2.02105 0.00000 -0.00002 0.00000 -0.00001 2.02104 A7 2.14552 0.00000 -0.00000 0.00001 0.00001 2.14553 A8 2.08795 -0.00000 0.00002 -0.00004 -0.00002 2.08793 A9 2.12150 -0.00000 0.00001 -0.00001 -0.00000 2.12150 A10 2.07356 0.00000 -0.00002 0.00005 0.00003 2.07359 A11 1.89072 -0.00000 -0.00001 0.00001 0.00001 1.89073 A12 1.94962 0.00000 -0.00006 0.00002 -0.00004 1.94958 A13 1.92143 0.00000 0.00008 -0.00001 0.00007 1.92150 A14 1.93001 -0.00000 -0.00002 0.00000 -0.00002 1.92999 A15 1.88584 -0.00000 0.00006 -0.00004 0.00002 1.88586 A16 1.88535 -0.00000 -0.00004 0.00001 -0.00003 1.88532 D1 2.51327 0.00504 -0.00000 0.00000 0.00000 2.51328 D2 -0.64689 0.00318 -0.00002 0.00011 0.00009 -0.64680 D3 0.35322 -0.00099 -0.00070 0.00001 -0.00068 0.35254 D4 2.48317 -0.00099 -0.00077 0.00004 -0.00073 2.48243 D5 -1.70544 -0.00099 -0.00081 0.00005 -0.00075 -1.70619 D6 -2.76859 0.00099 -0.00068 -0.00009 -0.00078 -2.76937 D7 -0.63864 0.00099 -0.00076 -0.00007 -0.00082 -0.63947 D8 1.45593 0.00099 -0.00079 -0.00005 -0.00084 1.45509 D9 2.87363 0.00000 -0.00045 0.00008 -0.00037 2.87326 D10 -0.32087 -0.00000 -0.00053 0.00006 -0.00047 -0.32134 D11 3.08090 -0.00000 -0.00006 -0.00000 -0.00006 3.08084 D12 -0.04071 -0.00000 -0.00005 -0.00001 -0.00006 -0.04077 D13 -0.00393 0.00000 0.00002 0.00002 0.00005 -0.00389 D14 -3.12554 0.00000 0.00003 0.00001 0.00005 -3.12549 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-7.014729D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3796 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5094 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3764 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3233 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0833 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0874 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.7888 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.6441 -DE/DX = 0.0 ! ! A3 A(3,2,9) 116.5577 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.7495 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.1994 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.7979 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9291 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6307 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5532 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8065 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.3304 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.7049 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.0899 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.5815 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.0504 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0226 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.0 -DE/DX = 0.005 ! ! D2 D(9,2,3,4) -37.0638 -DE/DX = 0.0032 ! ! D3 D(1,2,9,10) 20.2381 -DE/DX = -0.001 ! ! D4 D(1,2,9,11) 142.2751 -DE/DX = -0.001 ! ! D5 D(1,2,9,12) -97.7144 -DE/DX = -0.001 ! ! D6 D(3,2,9,10) -158.6286 -DE/DX = 0.001 ! ! D7 D(3,2,9,11) -36.5917 -DE/DX = 0.001 ! ! D8 D(3,2,9,12) 83.4189 -DE/DX = 0.001 ! ! D9 D(2,3,4,5) 164.647 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -18.3845 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.5227 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.3323 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.2253 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.0803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02706905 RMS(Int)= 0.01017247 Iteration 2 RMS(Cart)= 0.00045563 RMS(Int)= 0.01016466 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.01016466 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01016466 Iteration 1 RMS(Cart)= 0.01044712 RMS(Int)= 0.00392427 Iteration 2 RMS(Cart)= 0.00403318 RMS(Int)= 0.00436415 Iteration 3 RMS(Cart)= 0.00155626 RMS(Int)= 0.00473351 Iteration 4 RMS(Cart)= 0.00060041 RMS(Int)= 0.00489831 Iteration 5 RMS(Cart)= 0.00023162 RMS(Int)= 0.00496479 Iteration 6 RMS(Cart)= 0.00008935 RMS(Int)= 0.00499084 Iteration 7 RMS(Cart)= 0.00003447 RMS(Int)= 0.00500095 Iteration 8 RMS(Cart)= 0.00001330 RMS(Int)= 0.00500486 Iteration 9 RMS(Cart)= 0.00000513 RMS(Int)= 0.00500637 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00500695 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00500718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.611362 -1.330001 0.107368 2 6 0 -0.072637 -0.681023 0.954230 3 8 0 1.274391 -0.871596 1.183124 4 6 0 2.064481 0.161027 1.634919 5 6 0 3.265962 -0.066011 2.140980 6 1 0 3.887467 0.767177 2.435906 7 1 0 3.653260 -1.070351 2.251585 8 1 0 1.660595 1.157339 1.500729 9 6 0 -0.779410 0.296015 1.862008 10 1 0 -1.841435 0.062580 1.854969 11 1 0 -0.385704 0.259607 2.878109 12 1 0 -0.654067 1.315238 1.487048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195229 0.000000 3 O 2.218886 1.379564 0.000000 4 C 3.422969 2.395759 1.376470 0.000000 5 C 4.557071 3.596229 2.352192 1.323329 0.000000 6 H 5.482673 4.469348 3.329144 2.081411 1.080487 7 H 4.780386 3.964470 2.615364 2.102567 1.082096 8 H 3.645560 2.585020 2.089641 1.083406 2.117477 9 C 2.398110 1.509368 2.458108 2.856135 4.071108 10 H 2.550778 2.119651 3.321511 3.913348 5.117015 11 H 3.202309 2.164280 2.628405 2.749300 3.739526 12 H 2.983728 2.146396 2.931478 2.957123 4.207387 6 7 8 9 10 6 H 0.000000 7 H 1.861541 0.000000 8 H 2.446577 3.081737 0.000000 9 C 4.725578 4.654814 2.612666 0.000000 10 H 5.801229 5.624279 3.686217 1.087400 0.000000 11 H 4.325871 4.298204 2.624964 1.090317 1.790192 12 H 4.671855 4.982833 2.320082 1.093216 1.764755 11 12 11 H 0.000000 12 H 1.766756 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6630416 2.2667505 1.8662719 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0615246936 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.55D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.006114 -0.031956 -0.006466 Rot= 0.999988 0.004814 -0.000528 0.000154 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562179830 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000415385 -0.001400197 0.000971510 2 6 -0.000094415 -0.000484829 0.002466536 3 8 0.000019988 0.000935806 -0.005189822 4 6 -0.000340160 -0.000355655 0.002698538 5 6 -0.000079908 -0.000170324 -0.000100768 6 1 -0.000063003 -0.000037453 0.000104666 7 1 -0.000001324 0.000054429 -0.000033010 8 1 0.000304830 -0.000164582 0.000053172 9 6 0.000098614 0.001596288 -0.000989165 10 1 0.000154892 -0.000104983 -0.000167130 11 1 -0.000169373 -0.000096262 -0.000058983 12 1 -0.000245524 0.000227761 0.000244456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005189822 RMS 0.001163576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003391685 RMS 0.000878752 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00109 0.00246 0.02683 0.03170 0.03651 Eigenvalues --- 0.04670 0.05697 0.06855 0.10349 0.11273 Eigenvalues --- 0.12738 0.13069 0.13863 0.15941 0.18875 Eigenvalues --- 0.19854 0.21934 0.26317 0.33658 0.34389 Eigenvalues --- 0.34804 0.35195 0.35570 0.35828 0.36221 Eigenvalues --- 0.36911 0.43213 0.61648 0.962271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.86352701D-04 EMin= 1.08551938D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01358732 RMS(Int)= 0.00015991 Iteration 2 RMS(Cart)= 0.00030626 RMS(Int)= 0.00005911 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005911 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000364 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25866 -0.00012 0.00000 0.00094 0.00094 2.25959 R2 2.60700 -0.00060 0.00000 -0.00337 -0.00337 2.60363 R3 2.85229 0.00054 0.00000 0.00083 0.00083 2.85312 R4 2.60115 0.00029 0.00000 0.00037 0.00037 2.60152 R5 2.50073 -0.00012 0.00000 -0.00021 -0.00021 2.50052 R6 2.04734 -0.00027 0.00000 -0.00073 -0.00073 2.04661 R7 2.04182 -0.00004 0.00000 0.00001 0.00001 2.04184 R8 2.04487 -0.00005 0.00000 -0.00013 -0.00013 2.04473 R9 2.05489 -0.00013 0.00000 -0.00041 -0.00041 2.05448 R10 2.06040 -0.00011 0.00000 0.00027 0.00027 2.06067 R11 2.06588 0.00010 0.00000 -0.00046 -0.00046 2.06542 A1 2.07448 -0.00175 0.00000 -0.00496 -0.00518 2.06930 A2 2.17311 0.00008 0.00000 -0.00046 -0.00068 2.17244 A3 2.03403 0.00168 0.00000 0.00743 0.00722 2.04125 A4 2.10748 0.00142 0.00000 0.00805 0.00805 2.11553 A5 2.11526 -0.00042 0.00000 -0.00219 -0.00219 2.11306 A6 2.02111 0.00043 0.00000 0.00209 0.00209 2.02320 A7 2.14552 -0.00000 0.00000 0.00005 0.00005 2.14557 A8 2.08786 0.00001 0.00000 0.00105 0.00105 2.08891 A9 2.12150 0.00000 0.00000 0.00002 0.00002 2.12152 A10 2.07366 -0.00001 0.00000 -0.00105 -0.00105 2.07261 A11 1.89070 -0.00047 0.00000 -0.00358 -0.00358 1.88712 A12 1.94958 0.00000 0.00000 0.00127 0.00127 1.95085 A13 1.92147 0.00069 0.00000 0.00273 0.00273 1.92420 A14 1.93000 0.00005 0.00000 -0.00184 -0.00185 1.92816 A15 1.88589 -0.00012 0.00000 0.00149 0.00149 1.88738 A16 1.88533 -0.00014 0.00000 0.00001 0.00001 1.88533 D1 2.61799 0.00318 0.00000 0.00000 0.00000 2.61799 D2 -0.58094 0.00339 0.00000 0.03684 0.03679 -0.54415 D3 0.33191 0.00011 0.00000 -0.00247 -0.00245 0.32946 D4 2.46181 -0.00015 0.00000 -0.00638 -0.00637 2.45544 D5 -1.72682 0.00014 0.00000 -0.00371 -0.00369 -1.73051 D6 -2.74873 -0.00006 0.00000 -0.04148 -0.04150 -2.79024 D7 -0.61884 -0.00032 0.00000 -0.04540 -0.04542 -0.66425 D8 1.47572 -0.00003 0.00000 -0.04273 -0.04274 1.43298 D9 2.87325 -0.00011 0.00000 -0.01614 -0.01614 2.85711 D10 -0.32136 -0.00006 0.00000 -0.01725 -0.01725 -0.33861 D11 3.08084 0.00014 0.00000 0.00058 0.00058 3.08142 D12 -0.04077 0.00006 0.00000 -0.00093 -0.00093 -0.04170 D13 -0.00389 0.00008 0.00000 0.00171 0.00171 -0.00217 D14 -3.12549 -0.00000 0.00000 0.00021 0.00021 -3.12528 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.044245 0.001800 NO RMS Displacement 0.013688 0.001200 NO Predicted change in Energy=-9.371687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.607875 -1.338667 0.116139 2 6 0 -0.073538 -0.691512 0.967864 3 8 0 1.277115 -0.865196 1.177274 4 6 0 2.066433 0.165706 1.634911 5 6 0 3.269037 -0.065614 2.136047 6 1 0 3.892000 0.764304 2.437077 7 1 0 3.656126 -1.070853 2.238210 8 1 0 1.662863 1.162808 1.509001 9 6 0 -0.783294 0.296362 1.862216 10 1 0 -1.846755 0.071874 1.837154 11 1 0 -0.409118 0.256850 2.885706 12 1 0 -0.641453 1.313939 1.489378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195726 0.000000 3 O 2.214356 1.377782 0.000000 4 C 3.423702 2.399844 1.376667 0.000000 5 C 4.553146 3.595721 2.350815 1.323217 0.000000 6 H 5.482529 4.472525 3.328663 2.081942 1.080494 7 H 4.770390 3.958292 2.612962 2.102420 1.082026 8 H 3.654270 2.597387 2.090847 1.083021 2.117075 9 C 2.398515 1.509806 2.462447 2.861762 4.077671 10 H 2.546829 2.117243 3.327477 3.919534 5.126360 11 H 3.202448 2.165669 2.649737 2.775094 3.767598 12 H 2.987177 2.148566 2.920092 2.944871 4.196818 6 7 8 9 10 6 H 0.000000 7 H 1.860910 0.000000 8 H 2.447281 3.081247 0.000000 9 C 4.733689 4.660375 2.619002 0.000000 10 H 5.811426 5.634569 3.689883 1.087185 0.000000 11 H 4.354124 4.325304 2.647485 1.090459 1.788987 12 H 4.663949 4.971636 2.309349 1.092972 1.765340 11 12 11 H 0.000000 12 H 1.766677 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6482558 2.2668993 1.8645747 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0257610751 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.60D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002850 -0.009987 0.003336 Rot= 0.999999 0.001204 -0.000735 -0.000673 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562275102 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000603272 -0.002407430 0.002443352 2 6 0.000659477 0.003005302 -0.001755351 3 8 0.000491370 0.000309978 -0.003577272 4 6 -0.000567905 -0.000782560 0.002992463 5 6 0.000126749 -0.000078621 0.000038246 6 1 -0.000078042 0.000039653 -0.000025252 7 1 -0.000047026 -0.000017449 -0.000025845 8 1 -0.000016497 -0.000016848 -0.000001940 9 6 0.000071235 -0.000159737 0.000010102 10 1 -0.000038633 0.000066235 -0.000003929 11 1 0.000005115 -0.000018303 -0.000023697 12 1 -0.000002569 0.000059779 -0.000070877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577272 RMS 0.001152095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004286811 RMS 0.000856275 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.53D-05 DEPred=-9.37D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 1.8149D+00 2.6469D-01 Trust test= 1.02D+00 RLast= 8.82D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00247 0.02683 0.03168 0.03490 Eigenvalues --- 0.04669 0.05733 0.06851 0.10348 0.11269 Eigenvalues --- 0.12738 0.13081 0.13889 0.16037 0.18877 Eigenvalues --- 0.19885 0.21932 0.26256 0.33691 0.34388 Eigenvalues --- 0.34783 0.35163 0.35630 0.35821 0.36224 Eigenvalues --- 0.36935 0.43287 0.61648 0.961791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.28970560D-07 EMin= 1.09404437D-03 Quartic linear search produced a step of 0.02591. Iteration 1 RMS(Cart)= 0.00477384 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25959 -0.00017 0.00002 -0.00013 -0.00010 2.25949 R2 2.60363 -0.00011 -0.00009 -0.00019 -0.00028 2.60335 R3 2.85312 -0.00010 0.00002 -0.00035 -0.00033 2.85279 R4 2.60152 0.00002 0.00001 0.00002 0.00003 2.60155 R5 2.50052 0.00001 -0.00001 0.00007 0.00006 2.50058 R6 2.04661 -0.00001 -0.00002 -0.00009 -0.00011 2.04651 R7 2.04184 -0.00002 0.00000 -0.00007 -0.00007 2.04177 R8 2.04473 -0.00000 -0.00000 -0.00003 -0.00003 2.04470 R9 2.05448 0.00002 -0.00001 0.00003 0.00002 2.05451 R10 2.06067 -0.00002 0.00001 -0.00004 -0.00003 2.06064 R11 2.06542 0.00008 -0.00001 0.00024 0.00023 2.06565 A1 2.06930 0.00003 -0.00013 0.00007 -0.00007 2.06923 A2 2.17244 -0.00003 -0.00002 -0.00005 -0.00007 2.17237 A3 2.04125 -0.00004 0.00019 -0.00002 0.00017 2.04141 A4 2.11553 -0.00004 0.00021 0.00022 0.00043 2.11596 A5 2.11306 -0.00003 -0.00006 -0.00024 -0.00030 2.11277 A6 2.02320 -0.00001 0.00005 0.00016 0.00022 2.02342 A7 2.14557 0.00004 0.00000 0.00011 0.00011 2.14569 A8 2.08891 -0.00008 0.00003 -0.00063 -0.00060 2.08830 A9 2.12152 -0.00002 0.00000 -0.00020 -0.00020 2.12132 A10 2.07261 0.00010 -0.00003 0.00083 0.00081 2.07342 A11 1.88712 0.00009 -0.00009 0.00069 0.00060 1.88772 A12 1.95085 -0.00003 0.00003 0.00005 0.00008 1.95092 A13 1.92420 -0.00006 0.00007 -0.00058 -0.00051 1.92369 A14 1.92816 -0.00000 -0.00005 0.00015 0.00010 1.92826 A15 1.88738 -0.00004 0.00004 -0.00049 -0.00045 1.88693 A16 1.88533 0.00004 0.00000 0.00016 0.00016 1.88549 D1 2.61799 0.00429 0.00000 0.00000 -0.00000 2.61799 D2 -0.54415 0.00276 0.00095 0.00060 0.00155 -0.54260 D3 0.32946 -0.00084 -0.00006 -0.00091 -0.00098 0.32848 D4 2.45544 -0.00080 -0.00016 -0.00023 -0.00039 2.45505 D5 -1.73051 -0.00081 -0.00010 -0.00040 -0.00049 -1.73100 D6 -2.79024 0.00078 -0.00108 -0.00155 -0.00263 -2.79286 D7 -0.66425 0.00083 -0.00118 -0.00087 -0.00205 -0.66630 D8 1.43298 0.00082 -0.00111 -0.00104 -0.00214 1.43083 D9 2.85711 0.00002 -0.00042 0.00705 0.00664 2.86375 D10 -0.33861 0.00002 -0.00045 0.00777 0.00732 -0.33128 D11 3.08142 0.00000 0.00001 0.00081 0.00082 3.08224 D12 -0.04170 0.00000 -0.00002 0.00065 0.00063 -0.04107 D13 -0.00217 0.00000 0.00004 0.00004 0.00009 -0.00208 D14 -3.12528 0.00001 0.00001 -0.00011 -0.00011 -3.12539 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.016911 0.001800 NO RMS Displacement 0.004773 0.001200 NO Predicted change in Energy=-4.706643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.606609 -1.340582 0.117725 2 6 0 -0.073482 -0.692685 0.969568 3 8 0 1.276815 -0.865943 1.180664 4 6 0 2.065890 0.165101 1.638442 5 6 0 3.270888 -0.065786 2.134081 6 1 0 3.892833 0.764573 2.435875 7 1 0 3.660124 -1.070713 2.230825 8 1 0 1.659782 1.161781 1.517949 9 6 0 -0.784190 0.297090 1.860764 10 1 0 -1.848037 0.074657 1.833356 11 1 0 -0.412613 0.258580 2.885223 12 1 0 -0.639859 1.313925 1.486504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195672 0.000000 3 O 2.214138 1.377636 0.000000 4 C 3.423728 2.400021 1.376681 0.000000 5 C 4.552558 3.596374 2.350656 1.323249 0.000000 6 H 5.481831 4.472729 3.328316 2.081582 1.080458 7 H 4.768966 3.958976 2.612457 2.102317 1.082008 8 H 3.654994 2.596916 2.090955 1.082965 2.117121 9 C 2.398268 1.509633 2.462300 2.861783 4.080446 10 H 2.547044 2.117543 3.327977 3.919821 5.129674 11 H 3.202186 2.165560 2.650328 2.776000 3.773275 12 H 2.986815 2.148136 2.918732 2.943460 4.197249 6 7 8 9 10 6 H 0.000000 7 H 1.861309 0.000000 8 H 2.446809 3.081166 0.000000 9 C 4.735381 4.664735 2.614998 0.000000 10 H 5.813484 5.640008 3.685935 1.087197 0.000000 11 H 4.358303 4.333871 2.641975 1.090443 1.789048 12 H 4.663516 4.972963 2.304883 1.093094 1.765159 11 12 11 H 0.000000 12 H 1.766864 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6509694 2.2667901 1.8639925 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0304512228 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.58D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000714 -0.003513 0.000919 Rot= 1.000000 0.000509 0.000057 0.000035 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562275621 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000683690 -0.002534752 0.002392754 2 6 0.000686774 0.003140891 -0.001835114 3 8 0.000564345 0.000296015 -0.003543561 4 6 -0.000564089 -0.000866822 0.002999179 5 6 0.000022722 -0.000028794 0.000002120 6 1 -0.000015813 0.000010655 -0.000003814 7 1 -0.000008505 -0.000000144 -0.000004560 8 1 -0.000006629 -0.000005236 -0.000008147 9 6 0.000030117 -0.000029197 0.000028615 10 1 -0.000011567 0.000011075 -0.000004746 11 1 -0.000005925 -0.000002561 -0.000007521 12 1 -0.000007739 0.000008868 -0.000015205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543561 RMS 0.001170886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320939 RMS 0.000861571 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.19D-07 DEPred=-4.71D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.10D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00109 0.00235 0.02682 0.03169 0.03609 Eigenvalues --- 0.04673 0.05680 0.06773 0.10352 0.11180 Eigenvalues --- 0.12729 0.13104 0.13845 0.15292 0.19036 Eigenvalues --- 0.19889 0.21967 0.26186 0.33594 0.34406 Eigenvalues --- 0.34778 0.35092 0.35646 0.35807 0.36223 Eigenvalues --- 0.36917 0.43289 0.61650 0.953921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.08987777D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15371 -0.15371 Iteration 1 RMS(Cart)= 0.00079600 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25949 -0.00003 -0.00002 -0.00000 -0.00002 2.25947 R2 2.60335 -0.00002 -0.00004 -0.00003 -0.00008 2.60328 R3 2.85279 -0.00001 -0.00005 0.00002 -0.00003 2.85276 R4 2.60155 -0.00000 0.00000 -0.00001 -0.00001 2.60154 R5 2.50058 -0.00000 0.00001 -0.00000 0.00001 2.50059 R6 2.04651 -0.00000 -0.00002 0.00000 -0.00001 2.04649 R7 2.04177 -0.00000 -0.00001 0.00000 -0.00001 2.04176 R8 2.04470 -0.00000 -0.00001 -0.00001 -0.00002 2.04468 R9 2.05451 0.00001 0.00000 0.00002 0.00003 2.05453 R10 2.06064 -0.00001 -0.00000 -0.00003 -0.00003 2.06061 R11 2.06565 0.00001 0.00004 0.00001 0.00005 2.06570 A1 2.06923 0.00002 -0.00001 -0.00001 -0.00002 2.06921 A2 2.17237 -0.00004 -0.00001 0.00000 -0.00001 2.17236 A3 2.04141 -0.00001 0.00003 0.00000 0.00003 2.04144 A4 2.11596 0.00002 0.00007 0.00012 0.00019 2.11615 A5 2.11277 -0.00001 -0.00005 -0.00000 -0.00005 2.11272 A6 2.02342 -0.00001 0.00003 -0.00007 -0.00003 2.02339 A7 2.14569 0.00001 0.00002 0.00006 0.00008 2.14577 A8 2.08830 -0.00002 -0.00009 -0.00009 -0.00019 2.08812 A9 2.12132 0.00000 -0.00003 0.00003 0.00000 2.12132 A10 2.07342 0.00002 0.00012 0.00006 0.00018 2.07360 A11 1.88772 0.00001 0.00009 -0.00006 0.00004 1.88776 A12 1.95092 0.00000 0.00001 0.00007 0.00008 1.95101 A13 1.92369 -0.00001 -0.00008 -0.00000 -0.00008 1.92360 A14 1.92826 -0.00000 0.00002 0.00001 0.00002 1.92828 A15 1.88693 -0.00001 -0.00007 -0.00010 -0.00017 1.88676 A16 1.88549 0.00001 0.00002 0.00008 0.00010 1.88560 D1 2.61799 0.00432 -0.00000 0.00000 0.00000 2.61799 D2 -0.54260 0.00272 0.00024 -0.00028 -0.00004 -0.54264 D3 0.32848 -0.00086 -0.00015 0.00002 -0.00013 0.32836 D4 2.45505 -0.00085 -0.00006 0.00004 -0.00002 2.45502 D5 -1.73100 -0.00085 -0.00008 0.00018 0.00011 -1.73090 D6 -2.79286 0.00085 -0.00040 0.00033 -0.00008 -2.79294 D7 -0.66630 0.00085 -0.00031 0.00034 0.00002 -0.66628 D8 1.43083 0.00086 -0.00033 0.00048 0.00015 1.43099 D9 2.86375 0.00000 0.00102 0.00025 0.00127 2.86502 D10 -0.33128 0.00000 0.00113 0.00017 0.00130 -0.32999 D11 3.08224 -0.00000 0.00013 0.00003 0.00016 3.08240 D12 -0.04107 -0.00000 0.00010 -0.00001 0.00009 -0.04098 D13 -0.00208 0.00000 0.00001 0.00012 0.00014 -0.00195 D14 -3.12539 0.00000 -0.00002 0.00008 0.00006 -3.12533 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002721 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-1.711591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.606309 -1.340846 0.117970 2 6 0 -0.073446 -0.692737 0.969802 3 8 0 1.276744 -0.865966 1.181345 4 6 0 2.065907 0.165020 1.639086 5 6 0 3.271302 -0.065907 2.133752 6 1 0 3.893106 0.764526 2.435619 7 1 0 3.660820 -1.070798 2.229622 8 1 0 1.659454 1.161647 1.519389 9 6 0 -0.784436 0.297223 1.860537 10 1 0 -1.848304 0.074862 1.832793 11 1 0 -0.413239 0.259022 2.885127 12 1 0 -0.640058 1.313952 1.485934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195662 0.000000 3 O 2.214083 1.377596 0.000000 4 C 3.423765 2.400108 1.376676 0.000000 5 C 4.552441 3.596531 2.350625 1.323253 0.000000 6 H 5.481681 4.472781 3.328222 2.081473 1.080455 7 H 4.768688 3.959143 2.612405 2.102314 1.081998 8 H 3.655151 2.596869 2.090923 1.082957 2.117164 9 C 2.398237 1.509615 2.462271 2.861988 4.081118 10 H 2.547037 2.117565 3.327983 3.920038 5.130377 11 H 3.202189 2.165588 2.650380 2.776260 3.774386 12 H 2.986707 2.148079 2.918724 2.943765 4.197907 6 7 8 9 10 6 H 0.000000 7 H 1.861399 0.000000 8 H 2.446709 3.081186 0.000000 9 C 4.735873 4.665620 2.614615 0.000000 10 H 5.814020 5.640963 3.685607 1.087212 0.000000 11 H 4.359152 4.335443 2.641218 1.090427 1.789060 12 H 4.664049 4.973697 2.304794 1.093120 1.765082 11 12 11 H 0.000000 12 H 1.766938 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6513829 2.2666825 1.8638422 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0298074139 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.58D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000201 -0.000464 0.000180 Rot= 1.000000 0.000076 0.000015 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562275639 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000696796 -0.002543963 0.002373846 2 6 0.000685625 0.003143276 -0.001813938 3 8 0.000589955 0.000280674 -0.003547295 4 6 -0.000579329 -0.000879928 0.002987983 5 6 0.000000799 -0.000003847 -0.000000593 6 1 -0.000000852 0.000000548 0.000000272 7 1 -0.000001394 -0.000000020 -0.000000515 8 1 -0.000001285 0.000000641 -0.000001511 9 6 0.000007293 0.000000969 0.000004776 10 1 -0.000001312 0.000001792 -0.000000873 11 1 -0.000001172 -0.000000270 -0.000001478 12 1 -0.000001532 0.000000128 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547295 RMS 0.001170010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320584 RMS 0.000861448 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.76D-08 DEPred=-1.71D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.90D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00110 0.00242 0.02665 0.03168 0.03530 Eigenvalues --- 0.04670 0.05696 0.06471 0.10348 0.11134 Eigenvalues --- 0.12698 0.13085 0.13910 0.14910 0.19039 Eigenvalues --- 0.20274 0.22149 0.26518 0.33536 0.34427 Eigenvalues --- 0.34761 0.35026 0.35706 0.35803 0.36254 Eigenvalues --- 0.36931 0.43328 0.61652 0.950921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.08209138D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87411 0.14471 -0.01882 Iteration 1 RMS(Cart)= 0.00005713 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25947 -0.00000 0.00000 -0.00000 -0.00000 2.25947 R2 2.60328 -0.00000 0.00000 -0.00001 -0.00000 2.60328 R3 2.85276 0.00000 -0.00000 0.00000 0.00000 2.85276 R4 2.60154 -0.00000 0.00000 0.00000 0.00000 2.60155 R5 2.50059 -0.00000 0.00000 -0.00000 -0.00000 2.50058 R6 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04650 R7 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04177 R8 2.04468 -0.00000 0.00000 -0.00000 -0.00000 2.04468 R9 2.05453 0.00000 -0.00000 0.00001 0.00000 2.05454 R10 2.06061 -0.00000 0.00000 -0.00001 -0.00001 2.06060 R11 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 A1 2.06921 0.00002 0.00000 0.00000 0.00000 2.06922 A2 2.17236 -0.00004 -0.00000 0.00002 0.00002 2.17237 A3 2.04144 -0.00001 -0.00000 -0.00002 -0.00002 2.04142 A4 2.11615 -0.00001 -0.00002 -0.00000 -0.00002 2.11613 A5 2.11272 -0.00000 0.00000 -0.00000 -0.00000 2.11272 A6 2.02339 -0.00000 0.00001 -0.00002 -0.00001 2.02338 A7 2.14577 0.00000 -0.00001 0.00002 0.00001 2.14578 A8 2.08812 -0.00000 0.00001 -0.00002 -0.00001 2.08811 A9 2.12132 -0.00000 -0.00000 -0.00000 -0.00000 2.12132 A10 2.07360 0.00000 -0.00001 0.00002 0.00002 2.07362 A11 1.88776 0.00000 0.00001 -0.00001 0.00000 1.88776 A12 1.95101 0.00000 -0.00001 0.00001 -0.00000 1.95100 A13 1.92360 0.00000 0.00000 0.00001 0.00001 1.92361 A14 1.92828 -0.00000 -0.00000 0.00000 0.00000 1.92828 A15 1.88676 -0.00000 0.00001 -0.00003 -0.00002 1.88674 A16 1.88560 0.00000 -0.00001 0.00002 0.00001 1.88561 D1 2.61799 0.00432 -0.00000 0.00000 0.00000 2.61799 D2 -0.54264 0.00272 0.00003 -0.00005 -0.00002 -0.54267 D3 0.32836 -0.00085 -0.00000 -0.00008 -0.00008 0.32828 D4 2.45502 -0.00085 -0.00000 -0.00008 -0.00008 2.45494 D5 -1.73090 -0.00085 -0.00002 -0.00004 -0.00007 -1.73096 D6 -2.79294 0.00085 -0.00004 -0.00002 -0.00006 -2.79300 D7 -0.66628 0.00085 -0.00004 -0.00002 -0.00006 -0.66634 D8 1.43099 0.00085 -0.00006 0.00002 -0.00004 1.43094 D9 2.86502 0.00000 -0.00004 0.00000 -0.00003 2.86499 D10 -0.32999 -0.00000 -0.00003 -0.00003 -0.00006 -0.33004 D11 3.08240 0.00000 -0.00000 0.00001 0.00000 3.08240 D12 -0.04098 -0.00000 0.00000 -0.00001 -0.00001 -0.04099 D13 -0.00195 0.00000 -0.00002 0.00004 0.00003 -0.00192 D14 -3.12533 0.00000 -0.00001 0.00003 0.00002 -3.12531 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-9.611180D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1957 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3776 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3233 -DE/DX = 0.0 ! ! R6 R(4,8) 1.083 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.5573 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.467 -DE/DX = 0.0 ! ! A3 A(3,2,9) 116.9659 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.2464 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.0499 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.9317 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9434 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6404 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5428 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8087 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.1607 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.7844 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.2144 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4823 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.1032 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0367 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 150.0001 -DE/DX = 0.0043 ! ! D2 D(9,2,3,4) -31.0913 -DE/DX = 0.0027 ! ! D3 D(1,2,9,10) 18.8136 -DE/DX = -0.0009 ! ! D4 D(1,2,9,11) 140.6625 -DE/DX = -0.0009 ! ! D5 D(1,2,9,12) -99.1732 -DE/DX = -0.0009 ! ! D6 D(3,2,9,10) -160.0238 -DE/DX = 0.0009 ! ! D7 D(3,2,9,11) -38.1749 -DE/DX = 0.0009 ! ! D8 D(3,2,9,12) 81.9895 -DE/DX = 0.0009 ! ! D9 D(2,3,4,5) 164.1538 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -18.9069 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.6082 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.3482 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.1116 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02701680 RMS(Int)= 0.01017260 Iteration 2 RMS(Cart)= 0.00045794 RMS(Int)= 0.01016474 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.01016474 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01016474 Iteration 1 RMS(Cart)= 0.01042735 RMS(Int)= 0.00392440 Iteration 2 RMS(Cart)= 0.00402547 RMS(Int)= 0.00436432 Iteration 3 RMS(Cart)= 0.00155330 RMS(Int)= 0.00473369 Iteration 4 RMS(Cart)= 0.00059927 RMS(Int)= 0.00489850 Iteration 5 RMS(Cart)= 0.00023119 RMS(Int)= 0.00496498 Iteration 6 RMS(Cart)= 0.00008919 RMS(Int)= 0.00499104 Iteration 7 RMS(Cart)= 0.00003441 RMS(Int)= 0.00500115 Iteration 8 RMS(Cart)= 0.00001327 RMS(Int)= 0.00500506 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00500657 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00500715 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00500738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.621591 -1.381524 0.151072 2 6 0 -0.071882 -0.690716 0.957596 3 8 0 1.282069 -0.853466 1.152854 4 6 0 2.058221 0.165348 1.657849 5 6 0 3.269990 -0.071529 2.133799 6 1 0 3.880902 0.752257 2.473881 7 1 0 3.675335 -1.073911 2.176750 8 1 0 1.635913 1.160413 1.590751 9 6 0 -0.775740 0.307949 1.844276 10 1 0 -1.835880 0.066722 1.851335 11 1 0 -0.375973 0.300680 2.858812 12 1 0 -0.659821 1.317778 1.442000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195775 0.000000 3 O 2.215024 1.377605 0.000000 4 C 3.441595 2.400111 1.376740 0.000000 5 C 4.559792 3.596520 2.350641 1.323263 0.000000 6 H 5.497354 4.472783 3.328272 2.081475 1.080505 7 H 4.760417 3.959142 2.612409 2.102398 1.082090 8 H 3.691943 2.596946 2.091093 1.083052 2.117260 9 C 2.396878 1.509619 2.462017 2.843664 4.073789 10 H 2.542206 2.117587 3.325091 3.900152 5.115546 11 H 3.197186 2.165632 2.644135 2.717707 3.735938 12 H 2.992355 2.148108 2.927259 2.960142 4.225184 6 7 8 9 10 6 H 0.000000 7 H 1.861568 0.000000 8 H 2.446729 3.081370 0.000000 9 C 4.719971 4.672488 2.570416 0.000000 10 H 5.791297 5.637413 3.649304 1.087262 0.000000 11 H 4.298032 4.332183 2.528795 1.090481 1.789155 12 H 4.690710 5.005358 2.305924 1.093168 1.765166 11 12 11 H 0.000000 12 H 1.767035 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6891721 2.2699130 1.8590092 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0821610754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.54D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.004825 -0.030888 -0.005761 Rot= 0.999988 0.004843 -0.000478 0.000170 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562835397 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000558030 -0.000816452 0.000499536 2 6 -0.000235730 -0.001179094 0.002862832 3 8 -0.000096134 0.001139340 -0.004329925 4 6 -0.000160301 -0.000329889 0.002003634 5 6 -0.000067832 -0.000178190 -0.000102923 6 1 -0.000070716 -0.000045306 0.000115142 7 1 -0.000000392 0.000060327 -0.000033948 8 1 0.000317634 -0.000160199 0.000019727 9 6 0.000017259 0.001487267 -0.001028814 10 1 0.000143462 -0.000094826 -0.000157715 11 1 -0.000240412 -0.000124850 -0.000069874 12 1 -0.000164870 0.000241872 0.000222328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329925 RMS 0.001038313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762130 RMS 0.000745842 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00110 0.00242 0.02665 0.03169 0.03527 Eigenvalues --- 0.04670 0.05696 0.06471 0.10348 0.11134 Eigenvalues --- 0.12699 0.13083 0.13911 0.14910 0.19042 Eigenvalues --- 0.20286 0.22147 0.26514 0.33536 0.34428 Eigenvalues --- 0.34764 0.35026 0.35706 0.35802 0.36255 Eigenvalues --- 0.36934 0.43334 0.61652 0.950921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.09248975D-04 EMin= 1.09862852D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02479279 RMS(Int)= 0.00049201 Iteration 2 RMS(Cart)= 0.00062113 RMS(Int)= 0.00005947 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005947 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000470 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25969 -0.00012 0.00000 0.00072 0.00072 2.26041 R2 2.60330 -0.00046 0.00000 -0.00301 -0.00301 2.60028 R3 2.85277 0.00050 0.00000 -0.00009 -0.00009 2.85268 R4 2.60166 0.00026 0.00000 0.00034 0.00034 2.60200 R5 2.50060 -0.00011 0.00000 -0.00014 -0.00014 2.50046 R6 2.04667 -0.00027 0.00000 -0.00079 -0.00079 2.04588 R7 2.04186 -0.00004 0.00000 -0.00005 -0.00005 2.04181 R8 2.04485 -0.00006 0.00000 -0.00019 -0.00019 2.04467 R9 2.05463 -0.00012 0.00000 -0.00051 -0.00051 2.05412 R10 2.06071 -0.00015 0.00000 0.00035 0.00035 2.06106 R11 2.06579 0.00012 0.00000 -0.00022 -0.00022 2.06557 A1 2.07050 -0.00171 0.00000 -0.00513 -0.00535 2.06515 A2 2.17001 0.00002 0.00000 0.00036 0.00014 2.17015 A3 2.04109 0.00172 0.00000 0.00680 0.00659 2.04768 A4 2.11606 0.00147 0.00000 0.00926 0.00926 2.12532 A5 2.11265 -0.00042 0.00000 -0.00230 -0.00230 2.11034 A6 2.02345 0.00043 0.00000 0.00197 0.00197 2.02541 A7 2.14578 -0.00000 0.00000 0.00025 0.00025 2.14602 A8 2.08804 0.00000 0.00000 0.00020 0.00020 2.08824 A9 2.12132 0.00001 0.00000 -0.00017 -0.00017 2.12115 A10 2.07369 -0.00001 0.00000 -0.00001 -0.00001 2.07368 A11 1.88774 -0.00044 0.00000 -0.00185 -0.00185 1.88588 A12 1.95100 0.00004 0.00000 -0.00075 -0.00075 1.95025 A13 1.92359 0.00061 0.00000 0.00307 0.00307 1.92666 A14 1.92830 0.00001 0.00000 -0.00173 -0.00173 1.92656 A15 1.88676 -0.00008 0.00000 0.00248 0.00247 1.88924 A16 1.88562 -0.00012 0.00000 -0.00105 -0.00105 1.88456 D1 2.72271 0.00219 0.00000 0.00000 0.00000 2.72271 D2 -0.47680 0.00276 0.00000 0.03693 0.03686 -0.43994 D3 0.30765 0.00027 0.00000 -0.03049 -0.03047 0.27718 D4 2.43432 0.00000 0.00000 -0.03438 -0.03435 2.39996 D5 -1.75159 0.00028 0.00000 -0.03412 -0.03410 -1.78569 D6 -2.77237 -0.00028 0.00000 -0.06956 -0.06958 -2.84195 D7 -0.64571 -0.00055 0.00000 -0.07345 -0.07347 -0.71917 D8 1.45157 -0.00027 0.00000 -0.07319 -0.07322 1.37836 D9 2.86498 -0.00014 0.00000 -0.02218 -0.02218 2.84279 D10 -0.33006 -0.00009 0.00000 -0.02404 -0.02404 -0.35410 D11 3.08240 0.00016 0.00000 0.00028 0.00028 3.08268 D12 -0.04099 0.00007 0.00000 -0.00132 -0.00132 -0.04231 D13 -0.00192 0.00009 0.00000 0.00222 0.00222 0.00030 D14 -3.12531 -0.00000 0.00000 0.00062 0.00062 -3.12469 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.077187 0.001800 NO RMS Displacement 0.024911 0.001200 NO Predicted change in Energy=-1.066731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.617984 -1.395296 0.165356 2 6 0 -0.073351 -0.702834 0.974470 3 8 0 1.284237 -0.845365 1.147795 4 6 0 2.061333 0.172457 1.653826 5 6 0 3.273256 -0.068520 2.127108 6 1 0 3.886651 0.752721 2.468794 7 1 0 3.675710 -1.072060 2.167627 8 1 0 1.641810 1.168365 1.588510 9 6 0 -0.781056 0.306024 1.846344 10 1 0 -1.845811 0.089392 1.815982 11 1 0 -0.416819 0.277914 2.874011 12 1 0 -0.626434 1.317203 1.461155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196158 0.000000 3 O 2.210443 1.376010 0.000000 4 C 3.442692 2.405106 1.376919 0.000000 5 C 4.555278 3.595930 2.349199 1.323187 0.000000 6 H 5.496503 4.475854 3.327383 2.081506 1.080481 7 H 4.748619 3.951635 2.609711 2.102149 1.081991 8 H 3.701944 2.611552 2.092175 1.082635 2.116976 9 C 2.397249 1.509571 2.465584 2.852030 4.081244 10 H 2.537010 2.115981 3.334283 3.911389 5.130943 11 H 3.190127 2.165201 2.671174 2.764274 3.780811 12 H 3.006129 2.150188 2.902681 2.927739 4.191814 6 7 8 9 10 6 H 0.000000 7 H 1.861457 0.000000 8 H 2.446830 3.080849 0.000000 9 C 4.730166 4.676013 2.584644 0.000000 10 H 5.807520 5.653302 3.657789 1.086993 0.000000 11 H 4.348506 4.366945 2.585221 1.090668 1.788011 12 H 4.658532 4.971532 2.276687 1.093052 1.766437 11 12 11 H 0.000000 12 H 1.766415 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6719376 2.2693311 1.8575140 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0376745449 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.60D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.006048 -0.016115 0.005348 Rot= 0.999997 0.002015 -0.001201 -0.001057 Ang= 0.29 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562937788 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000476190 -0.001863806 0.001933553 2 6 0.000430103 0.002123208 -0.001469947 3 8 0.000442309 0.000453552 -0.002765136 4 6 -0.000436991 -0.000846480 0.002315013 5 6 -0.000002223 0.000015450 0.000010287 6 1 0.000002634 -0.000003958 0.000005629 7 1 0.000001029 0.000000422 -0.000005078 8 1 -0.000036346 0.000028301 0.000035823 9 6 0.000067663 0.000126775 -0.000089835 10 1 -0.000000347 -0.000010847 0.000012802 11 1 0.000041156 -0.000019884 0.000013693 12 1 -0.000032797 -0.000002732 0.000003196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765136 RMS 0.000891989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003444862 RMS 0.000690286 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-1.07D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.8149D+00 4.3997D-01 Trust test= 9.60D-01 RLast= 1.47D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00243 0.02666 0.03161 0.03279 Eigenvalues --- 0.04662 0.05679 0.06460 0.10347 0.11134 Eigenvalues --- 0.12701 0.13091 0.13835 0.14908 0.19032 Eigenvalues --- 0.20364 0.22271 0.26667 0.33539 0.34447 Eigenvalues --- 0.34753 0.35025 0.35738 0.35810 0.36282 Eigenvalues --- 0.37084 0.43532 0.61652 0.950871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.63804166D-06 EMin= 1.21005167D-03 Quartic linear search produced a step of -0.01955. Iteration 1 RMS(Cart)= 0.01196731 RMS(Int)= 0.00006600 Iteration 2 RMS(Cart)= 0.00007970 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26041 -0.00001 -0.00001 0.00000 -0.00001 2.26040 R2 2.60028 -0.00004 0.00006 -0.00027 -0.00022 2.60007 R3 2.85268 -0.00001 0.00000 0.00041 0.00041 2.85309 R4 2.60200 0.00001 -0.00001 0.00007 0.00006 2.60206 R5 2.50046 0.00000 0.00000 0.00001 0.00002 2.50048 R6 2.04588 0.00004 0.00002 -0.00002 -0.00001 2.04588 R7 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R8 2.04467 -0.00000 0.00000 -0.00004 -0.00004 2.04463 R9 2.05412 0.00000 0.00001 0.00013 0.00014 2.05425 R10 2.06106 0.00003 -0.00001 -0.00010 -0.00011 2.06096 R11 2.06557 -0.00001 0.00000 -0.00004 -0.00004 2.06553 A1 2.06515 0.00015 0.00010 0.00005 0.00015 2.06530 A2 2.17015 0.00000 -0.00000 -0.00048 -0.00048 2.16967 A3 2.04768 -0.00018 -0.00013 0.00051 0.00038 2.04806 A4 2.12532 -0.00033 -0.00018 -0.00077 -0.00095 2.12437 A5 2.11034 0.00002 0.00005 -0.00030 -0.00025 2.11009 A6 2.02541 -0.00001 -0.00004 0.00042 0.00038 2.02579 A7 2.14602 -0.00001 -0.00000 -0.00002 -0.00003 2.14600 A8 2.08824 0.00001 -0.00000 -0.00005 -0.00006 2.08818 A9 2.12115 -0.00000 0.00000 -0.00001 -0.00001 2.12114 A10 2.07368 -0.00000 0.00000 0.00007 0.00007 2.07375 A11 1.88588 0.00000 0.00004 -0.00082 -0.00078 1.88510 A12 1.95025 -0.00006 0.00001 0.00131 0.00132 1.95157 A13 1.92666 0.00004 -0.00006 -0.00043 -0.00049 1.92617 A14 1.92656 0.00002 0.00003 -0.00042 -0.00039 1.92618 A15 1.88924 -0.00001 -0.00005 -0.00093 -0.00098 1.88826 A16 1.88456 0.00001 0.00002 0.00121 0.00123 1.88579 D1 2.72271 0.00344 -0.00000 0.00000 -0.00000 2.72271 D2 -0.43994 0.00225 -0.00072 0.00386 0.00314 -0.43680 D3 0.27718 -0.00061 0.00060 0.01704 0.01764 0.29482 D4 2.39996 -0.00063 0.00067 0.01679 0.01747 2.41743 D5 -1.78569 -0.00062 0.00067 0.01890 0.01957 -1.76613 D6 -2.84195 0.00067 0.00136 0.01292 0.01428 -2.82767 D7 -0.71917 0.00065 0.00144 0.01267 0.01411 -0.70507 D8 1.37836 0.00065 0.00143 0.01477 0.01621 1.39456 D9 2.84279 0.00002 0.00043 0.01302 0.01346 2.85625 D10 -0.35410 0.00005 0.00047 0.01494 0.01541 -0.33869 D11 3.08268 0.00002 -0.00001 0.00207 0.00207 3.08475 D12 -0.04231 0.00002 0.00003 0.00162 0.00164 -0.04067 D13 0.00030 -0.00001 -0.00004 0.00001 -0.00004 0.00027 D14 -3.12469 -0.00001 -0.00001 -0.00045 -0.00046 -3.12515 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.039071 0.001800 NO RMS Displacement 0.011960 0.001200 NO Predicted change in Energy=-1.917045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.616115 -1.394415 0.164319 2 6 0 -0.072773 -0.703295 0.975437 3 8 0 1.283978 -0.847824 1.152714 4 6 0 2.059943 0.169381 1.661802 5 6 0 3.276010 -0.070304 2.125030 6 1 0 3.887464 0.750542 2.471092 7 1 0 3.683472 -1.072220 2.153282 8 1 0 1.635148 1.163801 1.609185 9 6 0 -0.781571 0.309016 1.842787 10 1 0 -1.844945 0.084361 1.820997 11 1 0 -0.411444 0.293787 2.868559 12 1 0 -0.637626 1.317172 1.445772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196152 0.000000 3 O 2.210440 1.375896 0.000000 4 C 3.442267 2.404400 1.376952 0.000000 5 C 4.554810 3.596747 2.349068 1.323196 0.000000 6 H 5.495841 4.475948 3.327316 2.081473 1.080474 7 H 4.748288 3.953834 2.609418 2.102136 1.081970 8 H 3.701391 2.608578 2.092443 1.082631 2.116964 9 C 2.397146 1.509789 2.465963 2.850694 4.085034 10 H 2.537988 2.115648 3.332527 3.909057 5.132303 11 H 3.194500 2.166283 2.668680 2.753088 3.779248 12 H 2.999215 2.150014 2.909580 2.939553 4.207497 6 7 8 9 10 6 H 0.000000 7 H 1.861472 0.000000 8 H 2.446752 3.080822 0.000000 9 C 4.731765 4.684104 2.574055 0.000000 10 H 5.807490 5.657870 3.649809 1.087065 0.000000 11 H 4.341338 4.375607 2.555677 1.090612 1.787784 12 H 4.674269 4.988152 2.283797 1.093032 1.765853 11 12 11 H 0.000000 12 H 1.767144 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6755936 2.2695673 1.8564620 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0411984631 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003151 -0.001193 0.000249 Rot= 1.000000 0.000258 0.000374 0.000337 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562938807 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000515528 -0.001980727 0.002017803 2 6 0.000479507 0.002410344 -0.001664666 3 8 0.000443432 0.000538992 -0.002709928 4 6 -0.000404299 -0.000881920 0.002326478 5 6 -0.000005708 0.000018189 0.000008237 6 1 0.000008131 -0.000004798 -0.000005967 7 1 0.000007292 -0.000007490 0.000003801 8 1 0.000006975 -0.000011044 0.000000345 9 6 -0.000055281 -0.000111820 0.000040560 10 1 -0.000001248 0.000009313 -0.000003530 11 1 -0.000011256 0.000012981 0.000000150 12 1 0.000047983 0.000007979 -0.000013282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709928 RMS 0.000932097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003439937 RMS 0.000686275 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-06 DEPred=-1.92D-06 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 1.8149D+00 1.3771D-01 Trust test= 5.32D-01 RLast= 4.59D-02 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00178 0.00234 0.02663 0.03169 0.03412 Eigenvalues --- 0.04668 0.05743 0.06457 0.10354 0.11138 Eigenvalues --- 0.12701 0.13090 0.14148 0.14912 0.19017 Eigenvalues --- 0.20368 0.22085 0.26617 0.33518 0.34406 Eigenvalues --- 0.34788 0.35027 0.35681 0.35801 0.36234 Eigenvalues --- 0.37078 0.43494 0.61654 0.951001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.27512769D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64640 0.35360 Iteration 1 RMS(Cart)= 0.00362436 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26040 0.00001 0.00000 -0.00001 -0.00001 2.26039 R2 2.60007 0.00004 0.00008 0.00005 0.00013 2.60020 R3 2.85309 -0.00003 -0.00015 -0.00002 -0.00017 2.85292 R4 2.60206 -0.00001 -0.00002 -0.00001 -0.00003 2.60203 R5 2.50048 0.00001 -0.00001 0.00002 0.00001 2.50049 R6 2.04588 -0.00001 0.00000 -0.00002 -0.00002 2.04586 R7 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 R8 2.04463 0.00001 0.00001 0.00000 0.00002 2.04465 R9 2.05425 -0.00000 -0.00005 -0.00001 -0.00005 2.05420 R10 2.06096 -0.00000 0.00004 0.00003 0.00006 2.06102 R11 2.06553 0.00002 0.00001 0.00001 0.00003 2.06556 A1 2.06530 0.00006 -0.00005 0.00018 0.00013 2.06543 A2 2.16967 -0.00008 0.00017 -0.00009 0.00008 2.16975 A3 2.04806 0.00000 -0.00013 -0.00009 -0.00023 2.04783 A4 2.12437 0.00004 0.00034 -0.00016 0.00017 2.12455 A5 2.11009 0.00001 0.00009 0.00001 0.00010 2.11019 A6 2.02579 -0.00000 -0.00013 0.00008 -0.00005 2.02574 A7 2.14600 -0.00001 0.00001 -0.00006 -0.00005 2.14594 A8 2.08818 0.00001 0.00002 -0.00002 -0.00000 2.08818 A9 2.12114 0.00000 0.00000 0.00002 0.00002 2.12116 A10 2.07375 -0.00001 -0.00002 0.00001 -0.00002 2.07373 A11 1.88510 0.00002 0.00028 0.00008 0.00036 1.88546 A12 1.95157 0.00003 -0.00047 -0.00008 -0.00055 1.95103 A13 1.92617 -0.00006 0.00017 -0.00003 0.00014 1.92631 A14 1.92618 -0.00001 0.00014 -0.00002 0.00012 1.92629 A15 1.88826 0.00002 0.00035 0.00008 0.00043 1.88868 A16 1.88579 -0.00000 -0.00044 -0.00003 -0.00046 1.88533 D1 2.72271 0.00344 0.00000 0.00000 0.00000 2.72271 D2 -0.43680 0.00213 -0.00111 -0.00009 -0.00120 -0.43800 D3 0.29482 -0.00072 -0.00624 -0.00106 -0.00730 0.28753 D4 2.41743 -0.00070 -0.00618 -0.00108 -0.00725 2.41018 D5 -1.76613 -0.00072 -0.00692 -0.00119 -0.00810 -1.77423 D6 -2.82767 0.00068 -0.00505 -0.00096 -0.00601 -2.83369 D7 -0.70507 0.00070 -0.00499 -0.00098 -0.00597 -0.71104 D8 1.39456 0.00068 -0.00573 -0.00109 -0.00682 1.38774 D9 2.85625 -0.00000 -0.00476 0.00333 -0.00143 2.85482 D10 -0.33869 -0.00001 -0.00545 0.00389 -0.00156 -0.34025 D11 3.08475 -0.00001 -0.00073 0.00039 -0.00034 3.08441 D12 -0.04067 -0.00000 -0.00058 0.00042 -0.00016 -0.04083 D13 0.00027 -0.00000 0.00001 -0.00021 -0.00020 0.00007 D14 -3.12515 0.00000 0.00016 -0.00018 -0.00002 -3.12517 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010195 0.001800 NO RMS Displacement 0.003625 0.001200 NO Predicted change in Energy=-3.588202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.616654 -1.395518 0.165391 2 6 0 -0.073012 -0.703580 0.975604 3 8 0 1.283882 -0.847765 1.152610 4 6 0 2.060063 0.169901 1.660403 5 6 0 3.275699 -0.069515 2.124917 6 1 0 3.887417 0.751709 2.469616 7 1 0 3.682635 -1.071590 2.155423 8 1 0 1.635873 1.164450 1.605582 9 6 0 -0.781590 0.308400 1.843365 10 1 0 -1.845659 0.087668 1.817220 11 1 0 -0.414879 0.288423 2.870319 12 1 0 -0.632232 1.317419 1.450528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196148 0.000000 3 O 2.210581 1.375966 0.000000 4 C 3.442442 2.404564 1.376937 0.000000 5 C 4.555045 3.596780 2.349125 1.323202 0.000000 6 H 5.496061 4.476040 3.327344 2.081477 1.080474 7 H 4.748583 3.953769 2.609549 2.102162 1.081980 8 H 3.701548 2.608964 2.092389 1.082622 2.116934 9 C 2.397111 1.509701 2.465773 2.850903 4.084567 10 H 2.537486 2.115813 3.333281 3.909733 5.133000 11 H 3.192649 2.165846 2.669688 2.757405 3.782078 12 H 3.001974 2.150050 2.906590 2.934160 4.201227 6 7 8 9 10 6 H 0.000000 7 H 1.861470 0.000000 8 H 2.446704 3.080817 0.000000 9 C 4.731632 4.683061 2.575557 0.000000 10 H 5.808160 5.658647 3.650385 1.087036 0.000000 11 H 4.345681 4.376109 2.563702 1.090646 1.787862 12 H 4.667525 4.982199 2.278539 1.093045 1.766113 11 12 11 H 0.000000 12 H 1.766884 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6758871 2.2693956 1.8565561 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0397719720 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000950 -0.001291 0.000242 Rot= 1.000000 0.000160 -0.000110 -0.000079 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562939159 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000467185 -0.001950990 0.001978408 2 6 0.000449081 0.002310300 -0.001558006 3 8 0.000423024 0.000520914 -0.002758632 4 6 -0.000403036 -0.000872774 0.002337695 5 6 -0.000008924 0.000007599 -0.000001801 6 1 0.000004587 -0.000004817 -0.000000034 7 1 0.000004252 -0.000002612 0.000002318 8 1 0.000004997 -0.000003383 0.000002950 9 6 -0.000013697 -0.000009026 -0.000001499 10 1 0.000002475 -0.000000891 -0.000001937 11 1 0.000002213 0.000003473 0.000000819 12 1 0.000002214 0.000002207 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758632 RMS 0.000918259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437170 RMS 0.000685357 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.51D-07 DEPred=-3.59D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.72D-02 DXMaxT set to 1.08D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00185 0.00234 0.02658 0.03168 0.03394 Eigenvalues --- 0.04666 0.05719 0.06439 0.10345 0.11127 Eigenvalues --- 0.12697 0.13092 0.14093 0.14885 0.19018 Eigenvalues --- 0.20357 0.22168 0.26702 0.33547 0.34334 Eigenvalues --- 0.34745 0.35021 0.35718 0.35766 0.36288 Eigenvalues --- 0.37136 0.43519 0.61658 0.950951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.31168149D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08446 -0.03377 -0.05069 Iteration 1 RMS(Cart)= 0.00041506 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26039 0.00000 -0.00000 0.00001 0.00001 2.26040 R2 2.60020 0.00001 0.00000 -0.00000 -0.00000 2.60020 R3 2.85292 -0.00000 0.00001 -0.00002 -0.00001 2.85291 R4 2.60203 -0.00001 0.00000 -0.00004 -0.00004 2.60200 R5 2.50049 -0.00000 0.00000 0.00000 0.00000 2.50049 R6 2.04586 -0.00000 -0.00000 -0.00001 -0.00002 2.04584 R7 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 R8 2.04465 0.00000 -0.00000 0.00001 0.00001 2.04465 R9 2.05420 -0.00000 0.00000 -0.00001 -0.00001 2.05419 R10 2.06102 0.00000 0.00000 0.00000 0.00000 2.06103 R11 2.06556 0.00000 0.00000 0.00001 0.00001 2.06557 A1 2.06543 0.00001 0.00002 -0.00004 -0.00002 2.06541 A2 2.16975 -0.00004 -0.00002 -0.00004 -0.00006 2.16969 A3 2.04783 0.00001 -0.00000 0.00008 0.00008 2.04791 A4 2.12455 0.00002 -0.00003 0.00012 0.00009 2.12463 A5 2.11019 -0.00000 -0.00000 -0.00001 -0.00001 2.11018 A6 2.02574 0.00000 0.00001 0.00003 0.00005 2.02579 A7 2.14594 -0.00000 -0.00001 -0.00003 -0.00003 2.14591 A8 2.08818 0.00001 -0.00000 0.00004 0.00003 2.08821 A9 2.12116 0.00000 0.00000 0.00002 0.00002 2.12119 A10 2.07373 -0.00001 0.00000 -0.00006 -0.00006 2.07368 A11 1.88546 -0.00000 -0.00001 -0.00002 -0.00003 1.88543 A12 1.95103 0.00000 0.00002 0.00002 0.00004 1.95107 A13 1.92631 -0.00000 -0.00001 -0.00001 -0.00002 1.92629 A14 1.92629 0.00000 -0.00001 0.00003 0.00002 1.92631 A15 1.88868 0.00000 -0.00001 0.00002 0.00001 1.88869 A16 1.88533 -0.00000 0.00002 -0.00003 -0.00001 1.88532 D1 2.72271 0.00344 0.00000 0.00000 0.00000 2.72271 D2 -0.43800 0.00216 0.00006 -0.00011 -0.00005 -0.43805 D3 0.28753 -0.00068 0.00028 -0.00006 0.00022 0.28775 D4 2.41018 -0.00068 0.00027 -0.00003 0.00025 2.41042 D5 -1.77423 -0.00068 0.00031 -0.00006 0.00024 -1.77399 D6 -2.83369 0.00068 0.00022 0.00006 0.00027 -2.83341 D7 -0.71104 0.00068 0.00021 0.00009 0.00030 -0.71074 D8 1.38774 0.00068 0.00025 0.00005 0.00030 1.38804 D9 2.85482 0.00000 0.00056 0.00002 0.00058 2.85541 D10 -0.34025 0.00000 0.00065 0.00001 0.00066 -0.33958 D11 3.08441 -0.00000 0.00008 -0.00005 0.00003 3.08444 D12 -0.04083 -0.00000 0.00007 -0.00002 0.00005 -0.04078 D13 0.00007 -0.00000 -0.00002 -0.00004 -0.00006 0.00001 D14 -3.12517 -0.00000 -0.00002 -0.00001 -0.00004 -3.12521 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-4.047036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.376 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3769 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3232 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0826 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R11 R(9,12) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.3406 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.3176 -DE/DX = 0.0 ! ! A3 A(3,2,9) 117.3319 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.7276 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.9048 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.0664 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9536 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6437 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5338 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8161 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.0288 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.7856 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.3697 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.3685 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.2137 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0214 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 156.0 -DE/DX = 0.0034 ! ! D2 D(9,2,3,4) -25.0956 -DE/DX = 0.0022 ! ! D3 D(1,2,9,10) 16.474 -DE/DX = -0.0007 ! ! D4 D(1,2,9,11) 138.0929 -DE/DX = -0.0007 ! ! D5 D(1,2,9,12) -101.656 -DE/DX = -0.0007 ! ! D6 D(3,2,9,10) -162.3584 -DE/DX = 0.0007 ! ! D7 D(3,2,9,11) -40.7395 -DE/DX = 0.0007 ! ! D8 D(3,2,9,12) 79.5116 -DE/DX = 0.0007 ! ! D9 D(2,3,4,5) 163.5693 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -19.4946 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.7237 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.3394 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0039 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.0592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02697966 RMS(Int)= 0.01017320 Iteration 2 RMS(Cart)= 0.00045971 RMS(Int)= 0.01016531 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.01016531 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016531 Iteration 1 RMS(Cart)= 0.01041498 RMS(Int)= 0.00392508 Iteration 2 RMS(Cart)= 0.00402106 RMS(Int)= 0.00436513 Iteration 3 RMS(Cart)= 0.00155177 RMS(Int)= 0.00473462 Iteration 4 RMS(Cart)= 0.00059876 RMS(Int)= 0.00489950 Iteration 5 RMS(Cart)= 0.00023102 RMS(Int)= 0.00496602 Iteration 6 RMS(Cart)= 0.00008913 RMS(Int)= 0.00499209 Iteration 7 RMS(Cart)= 0.00003439 RMS(Int)= 0.00500221 Iteration 8 RMS(Cart)= 0.00001327 RMS(Int)= 0.00500613 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00500764 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00500822 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00500845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.627989 -1.434357 0.201033 2 6 0 -0.071187 -0.700429 0.964167 3 8 0 1.288813 -0.833078 1.125741 4 6 0 2.053379 0.169121 1.679912 5 6 0 3.275658 -0.075257 2.123997 6 1 0 3.877582 0.736553 2.506334 7 1 0 3.697616 -1.071404 2.100776 8 1 0 1.614151 1.158733 1.678629 9 6 0 -0.775154 0.319326 1.826559 10 1 0 -1.835228 0.078657 1.834684 11 1 0 -0.380696 0.331074 2.843368 12 1 0 -0.655404 1.321061 1.405776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196266 0.000000 3 O 2.211504 1.375973 0.000000 4 C 3.456582 2.404618 1.376979 0.000000 5 C 4.558882 3.596862 2.349119 1.323215 0.000000 6 H 5.507035 4.476156 3.327387 2.081506 1.080523 7 H 4.738314 3.953907 2.609564 2.102271 1.082080 8 H 3.732907 2.609081 2.092569 1.082707 2.117000 9 C 2.395704 1.509698 2.465592 2.836312 4.080839 10 H 2.532874 2.115801 3.330690 3.892737 5.121382 11 H 3.187450 2.165915 2.663223 2.702698 3.748536 12 H 3.007404 2.150057 2.915256 2.956285 4.233060 6 7 8 9 10 6 H 0.000000 7 H 1.861605 0.000000 8 H 2.446722 3.080997 0.000000 9 C 4.720606 4.692014 2.536783 0.000000 10 H 5.789658 5.657368 3.617891 1.087081 0.000000 11 H 4.290796 4.376187 2.453783 1.090704 1.787966 12 H 4.701153 5.015545 2.291654 1.093101 1.766215 11 12 11 H 0.000000 12 H 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7017379 2.2725734 1.8525689 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0839495569 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.49D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.003489 -0.030092 -0.004909 Rot= 0.999988 0.004908 -0.000428 0.000172 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563330978 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000663744 -0.000192728 -0.000085656 2 6 -0.000362029 -0.001876652 0.003370545 3 8 -0.000178711 0.001165461 -0.003409983 4 6 -0.000009093 -0.000187925 0.001250527 5 6 -0.000053868 -0.000178999 -0.000104044 6 1 -0.000076795 -0.000053632 0.000122532 7 1 -0.000001131 0.000064677 -0.000033312 8 1 0.000312735 -0.000146130 -0.000003884 9 6 -0.000043329 0.001390039 -0.001075697 10 1 0.000130846 -0.000079430 -0.000142963 11 1 -0.000294590 -0.000160049 -0.000089675 12 1 -0.000087779 0.000255369 0.000201609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409983 RMS 0.000967228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098983 RMS 0.000630588 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00185 0.00234 0.02658 0.03169 0.03392 Eigenvalues --- 0.04666 0.05719 0.06439 0.10345 0.11127 Eigenvalues --- 0.12698 0.13090 0.14093 0.14886 0.19020 Eigenvalues --- 0.20373 0.22166 0.26697 0.33547 0.34337 Eigenvalues --- 0.34748 0.35021 0.35718 0.35765 0.36291 Eigenvalues --- 0.37133 0.43526 0.61658 0.950951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.27384743D-04 EMin= 1.85440614D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02696384 RMS(Int)= 0.00056126 Iteration 2 RMS(Cart)= 0.00070511 RMS(Int)= 0.00006657 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00006657 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26062 -0.00014 0.00000 0.00058 0.00058 2.26120 R2 2.60021 -0.00033 0.00000 -0.00247 -0.00247 2.59774 R3 2.85292 0.00046 0.00000 -0.00013 -0.00013 2.85279 R4 2.60211 0.00023 0.00000 0.00030 0.00030 2.60242 R5 2.50051 -0.00010 0.00000 -0.00010 -0.00010 2.50042 R6 2.04602 -0.00026 0.00000 -0.00073 -0.00073 2.04529 R7 2.04189 -0.00004 0.00000 -0.00006 -0.00006 2.04183 R8 2.04483 -0.00006 0.00000 -0.00022 -0.00022 2.04461 R9 2.05429 -0.00011 0.00000 -0.00048 -0.00048 2.05381 R10 2.06113 -0.00019 0.00000 0.00034 0.00034 2.06147 R11 2.06566 0.00015 0.00000 -0.00027 -0.00027 2.06539 A1 2.06668 -0.00163 0.00000 -0.00475 -0.00500 2.06168 A2 2.16733 -0.00000 0.00000 0.00060 0.00036 2.16769 A3 2.04758 0.00168 0.00000 0.00630 0.00606 2.05364 A4 2.12456 0.00145 0.00000 0.00837 0.00837 2.13294 A5 2.11011 -0.00041 0.00000 -0.00233 -0.00233 2.10778 A6 2.02586 0.00042 0.00000 0.00216 0.00216 2.02802 A7 2.14591 0.00000 0.00000 0.00014 0.00014 2.14606 A8 2.08814 -0.00001 0.00000 0.00008 0.00008 2.08822 A9 2.12119 0.00001 0.00000 -0.00018 -0.00018 2.12100 A10 2.07375 -0.00000 0.00000 0.00013 0.00013 2.07387 A11 1.88540 -0.00039 0.00000 -0.00159 -0.00159 1.88381 A12 1.95107 0.00004 0.00000 -0.00111 -0.00111 1.94995 A13 1.92627 0.00053 0.00000 0.00305 0.00305 1.92932 A14 1.92633 -0.00003 0.00000 -0.00217 -0.00218 1.92415 A15 1.88872 -0.00005 0.00000 0.00269 0.00268 1.89140 A16 1.88533 -0.00010 0.00000 -0.00070 -0.00070 1.88463 D1 2.82743 0.00111 0.00000 0.00000 0.00000 2.82743 D2 -0.37218 0.00210 0.00000 0.03919 0.03912 -0.33306 D3 0.26712 0.00046 0.00000 -0.03083 -0.03080 0.23632 D4 2.38980 0.00020 0.00000 -0.03530 -0.03527 2.35452 D5 -1.79461 0.00045 0.00000 -0.03485 -0.03483 -1.82944 D6 -2.81278 -0.00054 0.00000 -0.07232 -0.07234 -2.88513 D7 -0.69011 -0.00080 0.00000 -0.07679 -0.07681 -0.76692 D8 1.40867 -0.00054 0.00000 -0.07634 -0.07637 1.33230 D9 2.85540 -0.00016 0.00000 -0.01626 -0.01626 2.83914 D10 -0.33960 -0.00010 0.00000 -0.01669 -0.01669 -0.35629 D11 3.08444 0.00017 0.00000 0.00178 0.00178 3.08622 D12 -0.04079 0.00008 0.00000 -0.00016 -0.00016 -0.04095 D13 0.00001 0.00009 0.00000 0.00219 0.00219 0.00220 D14 -3.12521 -0.00000 0.00000 0.00024 0.00024 -3.12497 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.086092 0.001800 NO RMS Displacement 0.027078 0.001200 NO Predicted change in Energy=-1.161226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.623068 -1.449292 0.217276 2 6 0 -0.072477 -0.713261 0.983369 3 8 0 1.290248 -0.826146 1.124603 4 6 0 2.056139 0.174985 1.679276 5 6 0 3.280783 -0.072253 2.115027 6 1 0 3.884710 0.736905 2.499728 7 1 0 3.701875 -1.068433 2.084181 8 1 0 1.617523 1.164428 1.685340 9 6 0 -0.781497 0.318541 1.826967 10 1 0 -1.846293 0.103293 1.794182 11 1 0 -0.426254 0.310161 2.858353 12 1 0 -0.620149 1.321072 1.422673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196574 0.000000 3 O 2.207336 1.374667 0.000000 4 C 3.457436 2.409206 1.377140 0.000000 5 C 4.553872 3.596650 2.347664 1.323163 0.000000 6 H 5.505370 4.479023 3.326459 2.081482 1.080490 7 H 4.726047 3.947615 2.606806 2.102019 1.081963 8 H 3.742592 2.621942 2.093782 1.082321 2.116706 9 C 2.396130 1.509630 2.468958 2.845101 4.091189 10 H 2.528524 2.114380 3.339174 3.904781 5.140104 11 H 3.179575 2.165206 2.691368 2.751503 3.800118 12 H 3.021243 2.152079 2.889465 2.922649 4.199760 6 7 8 9 10 6 H 0.000000 7 H 1.861546 0.000000 8 H 2.446659 3.080465 0.000000 9 C 4.732983 4.700052 2.547722 0.000000 10 H 5.808929 5.677958 3.624345 1.086828 0.000000 11 H 4.346853 4.420556 2.506543 1.090883 1.786551 12 H 4.668517 4.982692 2.258475 1.092958 1.767607 11 12 11 H 0.000000 12 H 1.766555 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6850981 2.2717065 1.8505032 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0320826640 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.005513 -0.019527 0.006515 Rot= 0.999996 0.002564 -0.001173 -0.000969 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563443608 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000309388 -0.001289383 0.001475957 2 6 0.000265321 0.001427275 -0.001196273 3 8 0.000295632 0.000537880 -0.001906692 4 6 -0.000275433 -0.000728416 0.001613600 5 6 -0.000017797 0.000022377 0.000010765 6 1 0.000010109 -0.000005608 -0.000000021 7 1 0.000009675 -0.000003293 -0.000001159 8 1 -0.000032322 0.000012589 0.000033379 9 6 0.000043664 0.000040367 -0.000042244 10 1 -0.000005013 -0.000011404 0.000005028 11 1 0.000011744 -0.000007996 0.000013774 12 1 0.000003807 0.000005613 -0.000006115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906692 RMS 0.000639163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473098 RMS 0.000496095 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-04 DEPred=-1.16D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.8149D+00 4.5128D-01 Trust test= 9.70D-01 RLast= 1.50D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00240 0.02659 0.03166 0.03273 Eigenvalues --- 0.04662 0.05713 0.06429 0.10345 0.11128 Eigenvalues --- 0.12698 0.13094 0.14069 0.14871 0.19014 Eigenvalues --- 0.20400 0.22267 0.26804 0.33549 0.34367 Eigenvalues --- 0.34745 0.35020 0.35756 0.35766 0.36313 Eigenvalues --- 0.37280 0.43693 0.61657 0.950921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16458387D-06 EMin= 1.90427106D-03 Quartic linear search produced a step of -0.00824. Iteration 1 RMS(Cart)= 0.00707337 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26120 -0.00001 -0.00000 -0.00002 -0.00002 2.26118 R2 2.59774 -0.00002 0.00002 -0.00007 -0.00005 2.59769 R3 2.85279 -0.00002 0.00000 0.00012 0.00012 2.85291 R4 2.60242 -0.00001 -0.00000 -0.00001 -0.00001 2.60240 R5 2.50042 0.00000 0.00000 0.00003 0.00003 2.50044 R6 2.04529 0.00002 0.00001 -0.00006 -0.00005 2.04524 R7 2.04183 0.00000 0.00000 -0.00001 -0.00001 2.04182 R8 2.04461 0.00001 0.00000 -0.00002 -0.00002 2.04460 R9 2.05381 0.00001 0.00000 0.00004 0.00005 2.05385 R10 2.06147 0.00002 -0.00000 0.00002 0.00002 2.06149 R11 2.06539 0.00001 0.00000 -0.00001 -0.00001 2.06538 A1 2.06168 0.00015 0.00004 0.00020 0.00025 2.06193 A2 2.16769 -0.00003 -0.00000 -0.00029 -0.00030 2.16740 A3 2.05364 -0.00014 -0.00005 0.00012 0.00007 2.05371 A4 2.13294 -0.00027 -0.00007 -0.00037 -0.00044 2.13250 A5 2.10778 0.00003 0.00002 -0.00013 -0.00011 2.10766 A6 2.02802 -0.00002 -0.00002 0.00029 0.00027 2.02829 A7 2.14606 -0.00000 -0.00000 -0.00007 -0.00007 2.14599 A8 2.08822 0.00001 -0.00000 -0.00011 -0.00011 2.08811 A9 2.12100 0.00000 0.00000 0.00005 0.00005 2.12106 A10 2.07387 -0.00001 -0.00000 0.00006 0.00006 2.07393 A11 1.88381 -0.00000 0.00001 -0.00027 -0.00026 1.88354 A12 1.94995 -0.00001 0.00001 0.00027 0.00027 1.95023 A13 1.92932 -0.00000 -0.00003 0.00004 0.00001 1.92933 A14 1.92415 0.00000 0.00002 -0.00031 -0.00029 1.92386 A15 1.89140 0.00001 -0.00002 -0.00010 -0.00012 1.89128 A16 1.88463 0.00001 0.00001 0.00036 0.00037 1.88500 D1 2.82743 0.00247 -0.00000 0.00000 -0.00000 2.82743 D2 -0.33306 0.00160 -0.00032 0.00131 0.00098 -0.33207 D3 0.23632 -0.00046 0.00025 0.00180 0.00205 0.23837 D4 2.35452 -0.00047 0.00029 0.00140 0.00169 2.35621 D5 -1.82944 -0.00047 0.00029 0.00206 0.00235 -1.82710 D6 -2.88513 0.00048 0.00060 0.00040 0.00100 -2.88413 D7 -0.76692 0.00047 0.00063 0.00000 0.00063 -0.76628 D8 1.33230 0.00047 0.00063 0.00066 0.00129 1.33359 D9 2.83914 0.00002 0.00013 0.01096 0.01109 2.85023 D10 -0.35629 0.00005 0.00014 0.01262 0.01276 -0.34353 D11 3.08622 0.00001 -0.00001 0.00146 0.00145 3.08767 D12 -0.04095 0.00002 0.00000 0.00132 0.00132 -0.03963 D13 0.00220 -0.00002 -0.00002 -0.00033 -0.00034 0.00185 D14 -3.12497 -0.00001 -0.00000 -0.00047 -0.00047 -3.12544 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.026307 0.001800 NO RMS Displacement 0.007071 0.001200 NO Predicted change in Energy=-5.935948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.622370 -1.450829 0.218887 2 6 0 -0.072428 -0.714418 0.985063 3 8 0 1.289802 -0.828714 1.129642 4 6 0 2.055098 0.172679 1.684643 5 6 0 3.283044 -0.072183 2.112416 6 1 0 3.885659 0.737186 2.498715 7 1 0 3.707975 -1.066440 2.073521 8 1 0 1.612510 1.160233 1.699261 9 6 0 -0.782115 0.320429 1.824474 10 1 0 -1.846980 0.105595 1.790445 11 1 0 -0.428983 0.314851 2.856614 12 1 0 -0.619669 1.321609 1.417296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196563 0.000000 3 O 2.207465 1.374641 0.000000 4 C 3.457319 2.408884 1.377132 0.000000 5 C 4.553941 3.597581 2.347595 1.323178 0.000000 6 H 5.505212 4.479369 3.326391 2.081426 1.080485 7 H 4.726448 3.949697 2.606718 2.102057 1.081955 8 H 3.742170 2.619811 2.093924 1.082294 2.116656 9 C 2.395993 1.509693 2.469041 2.844496 4.094212 10 H 2.528224 2.114260 3.339012 3.904089 5.143192 11 H 3.180036 2.165463 2.691542 2.750344 3.805624 12 H 3.020365 2.152140 2.890107 2.923336 4.202026 6 7 8 9 10 6 H 0.000000 7 H 1.861567 0.000000 8 H 2.446488 3.080442 0.000000 9 C 4.734596 4.705989 2.540704 0.000000 10 H 5.810655 5.684305 3.617823 1.086853 0.000000 11 H 4.350011 4.431210 2.494360 1.090892 1.786399 12 H 4.670011 4.986172 2.255697 1.092952 1.767547 11 12 11 H 0.000000 12 H 1.766794 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6895608 2.2715417 1.8495442 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0317903529 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.46D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001143 -0.004347 0.000948 Rot= 1.000000 0.000665 0.000132 0.000181 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563444218 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000283670 -0.001350559 0.001490422 2 6 0.000262927 0.001539086 -0.001222118 3 8 0.000273818 0.000589174 -0.001913114 4 6 -0.000243879 -0.000753221 0.001636982 5 6 -0.000021302 0.000019821 -0.000002618 6 1 0.000011968 -0.000009415 -0.000000332 7 1 0.000010953 -0.000004806 0.000004849 8 1 0.000008436 -0.000008813 0.000007329 9 6 -0.000031894 -0.000027407 0.000003632 10 1 0.000004449 -0.000004202 -0.000003830 11 1 -0.000000579 0.000006990 0.000000379 12 1 0.000008773 0.000003351 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913114 RMS 0.000655095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473551 RMS 0.000493419 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.10D-07 DEPred=-5.94D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.75D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00178 0.00213 0.02647 0.03168 0.03366 Eigenvalues --- 0.04669 0.05732 0.06422 0.10348 0.11134 Eigenvalues --- 0.12700 0.13095 0.14163 0.14766 0.19030 Eigenvalues --- 0.20647 0.22517 0.27619 0.33585 0.34234 Eigenvalues --- 0.34800 0.35024 0.35693 0.35788 0.36277 Eigenvalues --- 0.38584 0.45718 0.61656 0.951101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.21119332D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21712 -0.21712 Iteration 1 RMS(Cart)= 0.00171795 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26118 0.00001 -0.00000 0.00003 0.00002 2.26120 R2 2.59769 0.00003 -0.00001 0.00001 -0.00000 2.59769 R3 2.85291 -0.00001 0.00003 -0.00005 -0.00002 2.85289 R4 2.60240 -0.00002 -0.00000 -0.00009 -0.00009 2.60231 R5 2.50044 0.00000 0.00001 0.00000 0.00001 2.50045 R6 2.04524 -0.00001 -0.00001 -0.00003 -0.00004 2.04520 R7 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R8 2.04460 0.00001 -0.00000 0.00002 0.00002 2.04462 R9 2.05385 -0.00000 0.00001 -0.00002 -0.00001 2.05384 R10 2.06149 0.00000 0.00000 0.00001 0.00001 2.06150 R11 2.06538 0.00000 -0.00000 0.00002 0.00001 2.06539 A1 2.06193 0.00000 0.00005 -0.00008 -0.00003 2.06190 A2 2.16740 -0.00006 -0.00006 -0.00010 -0.00017 2.16723 A3 2.05371 0.00004 0.00001 0.00018 0.00019 2.05390 A4 2.13250 0.00005 -0.00010 0.00035 0.00025 2.13275 A5 2.10766 -0.00000 -0.00002 -0.00000 -0.00003 2.10764 A6 2.02829 0.00001 0.00006 0.00006 0.00011 2.02840 A7 2.14599 -0.00001 -0.00002 -0.00005 -0.00007 2.14592 A8 2.08811 0.00001 -0.00002 0.00008 0.00005 2.08817 A9 2.12106 0.00000 0.00001 0.00004 0.00006 2.12112 A10 2.07393 -0.00002 0.00001 -0.00012 -0.00011 2.07382 A11 1.88354 -0.00001 -0.00006 -0.00002 -0.00008 1.88347 A12 1.95023 0.00001 0.00006 -0.00000 0.00006 1.95029 A13 1.92933 -0.00001 0.00000 -0.00001 -0.00001 1.92932 A14 1.92386 0.00000 -0.00006 0.00005 -0.00002 1.92384 A15 1.89128 0.00001 -0.00003 0.00009 0.00006 1.89134 A16 1.88500 -0.00000 0.00008 -0.00010 -0.00002 1.88497 D1 2.82743 0.00247 -0.00000 0.00000 0.00000 2.82743 D2 -0.33207 0.00155 0.00021 -0.00038 -0.00017 -0.33224 D3 0.23837 -0.00049 0.00045 -0.00086 -0.00042 0.23795 D4 2.35621 -0.00049 0.00037 -0.00082 -0.00045 2.35576 D5 -1.82710 -0.00049 0.00051 -0.00095 -0.00044 -1.82754 D6 -2.88413 0.00049 0.00022 -0.00045 -0.00024 -2.88437 D7 -0.76628 0.00049 0.00014 -0.00041 -0.00027 -0.76656 D8 1.33359 0.00049 0.00028 -0.00054 -0.00026 1.33332 D9 2.85023 0.00000 0.00241 0.00030 0.00271 2.85294 D10 -0.34353 0.00000 0.00277 0.00032 0.00309 -0.34044 D11 3.08767 -0.00000 0.00031 -0.00007 0.00025 3.08791 D12 -0.03963 -0.00000 0.00029 -0.00003 0.00025 -0.03938 D13 0.00185 -0.00000 -0.00007 -0.00009 -0.00017 0.00169 D14 -3.12544 -0.00000 -0.00010 -0.00006 -0.00016 -3.12561 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005918 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-3.183226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.622019 -1.451335 0.219522 2 6 0 -0.072423 -0.714527 0.985583 3 8 0 1.289684 -0.829048 1.131113 4 6 0 2.055119 0.172303 1.685884 5 6 0 3.283830 -0.072200 2.111679 6 1 0 3.886473 0.737109 2.498058 7 1 0 3.709441 -1.066109 2.071100 8 1 0 1.611897 1.159517 1.702392 9 6 0 -0.782689 0.320800 1.823892 10 1 0 -1.847545 0.106111 1.788885 11 1 0 -0.430606 0.315591 2.856398 12 1 0 -0.619619 1.321788 1.416471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196574 0.000000 3 O 2.207452 1.374638 0.000000 4 C 3.457380 2.409009 1.377085 0.000000 5 C 4.553891 3.597932 2.347541 1.323184 0.000000 6 H 5.505225 4.479697 3.326364 2.081464 1.080485 7 H 4.726339 3.950247 2.606722 2.102103 1.081964 8 H 3.742436 2.619693 2.093937 1.082271 2.116602 9 C 2.395888 1.509683 2.469174 2.845039 4.095589 10 H 2.527934 2.114190 3.339071 3.904584 5.144609 11 H 3.179902 2.165499 2.691877 2.751265 3.808152 12 H 3.020414 2.152131 2.890149 2.923717 4.202789 6 7 8 9 10 6 H 0.000000 7 H 1.861512 0.000000 8 H 2.446469 3.080430 0.000000 9 C 4.735914 4.707851 2.540127 0.000000 10 H 5.812061 5.686285 3.617304 1.086847 0.000000 11 H 4.352384 4.434611 2.493142 1.090898 1.786388 12 H 4.670819 4.987119 2.255603 1.092959 1.767588 11 12 11 H 0.000000 12 H 1.766790 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6907052 2.2712070 1.8491473 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0267750365 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.46D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000271 -0.001136 0.000361 Rot= 1.000000 0.000187 0.000022 0.000031 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563444254 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000267436 -0.001344449 0.001486989 2 6 0.000249017 0.001510340 -0.001212379 3 8 0.000263325 0.000576538 -0.001932198 4 6 -0.000242659 -0.000743651 0.001655764 5 6 -0.000006970 0.000007159 -0.000002761 6 1 0.000002736 -0.000004186 0.000001428 7 1 0.000002447 -0.000001905 0.000000801 8 1 -0.000000019 0.000001918 0.000000465 9 6 -0.000006372 -0.000006461 0.000005271 10 1 0.000002998 -0.000000499 -0.000003178 11 1 0.000000339 0.000003344 -0.000001120 12 1 0.000002594 0.000001851 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932198 RMS 0.000653879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472275 RMS 0.000492968 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.60D-08 DEPred=-3.18D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.25D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00156 0.00222 0.02662 0.03169 0.03351 Eigenvalues --- 0.04669 0.05712 0.06400 0.10384 0.11013 Eigenvalues --- 0.12692 0.13097 0.14071 0.14387 0.19042 Eigenvalues --- 0.20970 0.22540 0.27394 0.33578 0.34257 Eigenvalues --- 0.34678 0.35021 0.35708 0.35832 0.36514 Eigenvalues --- 0.37889 0.45968 0.61677 0.951801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.11913502D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42791 -0.48760 0.05970 Iteration 1 RMS(Cart)= 0.00034278 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26120 -0.00000 0.00001 -0.00001 -0.00000 2.26120 R2 2.59769 0.00000 0.00000 0.00001 0.00001 2.59770 R3 2.85289 0.00000 -0.00002 0.00001 -0.00001 2.85288 R4 2.60231 -0.00001 -0.00004 0.00001 -0.00003 2.60229 R5 2.50045 -0.00000 0.00000 -0.00000 -0.00000 2.50045 R6 2.04520 0.00000 -0.00002 0.00002 0.00000 2.04520 R7 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R8 2.04462 0.00000 0.00001 0.00000 0.00001 2.04462 R9 2.05384 -0.00000 -0.00001 -0.00000 -0.00001 2.05383 R10 2.06150 -0.00000 0.00000 -0.00000 0.00000 2.06150 R11 2.06539 0.00000 0.00001 -0.00000 0.00000 2.06540 A1 2.06190 0.00000 -0.00003 -0.00001 -0.00003 2.06187 A2 2.16723 -0.00002 -0.00005 0.00005 0.00000 2.16723 A3 2.05390 0.00000 0.00008 -0.00005 0.00003 2.05393 A4 2.13275 -0.00000 0.00013 -0.00012 0.00002 2.13277 A5 2.10764 -0.00000 -0.00000 -0.00001 -0.00002 2.10762 A6 2.02840 0.00000 0.00003 -0.00001 0.00003 2.02843 A7 2.14592 0.00000 -0.00003 0.00002 -0.00001 2.14591 A8 2.08817 0.00001 0.00003 0.00001 0.00004 2.08821 A9 2.12112 -0.00000 0.00002 -0.00003 -0.00001 2.12111 A10 2.07382 -0.00000 -0.00005 0.00001 -0.00004 2.07378 A11 1.88347 -0.00000 -0.00002 -0.00001 -0.00002 1.88344 A12 1.95029 0.00000 0.00001 -0.00000 0.00001 1.95029 A13 1.92932 -0.00000 -0.00000 0.00001 0.00001 1.92933 A14 1.92384 0.00000 0.00001 0.00001 0.00002 1.92387 A15 1.89134 0.00000 0.00003 -0.00001 0.00002 1.89137 A16 1.88497 -0.00000 -0.00003 -0.00001 -0.00004 1.88494 D1 2.82743 0.00247 0.00000 0.00000 0.00000 2.82743 D2 -0.33224 0.00156 -0.00013 0.00009 -0.00004 -0.33228 D3 0.23795 -0.00049 -0.00030 -0.00000 -0.00030 0.23765 D4 2.35576 -0.00049 -0.00029 0.00001 -0.00029 2.35548 D5 -1.82754 -0.00049 -0.00033 0.00000 -0.00032 -1.82786 D6 -2.88437 0.00049 -0.00016 -0.00010 -0.00026 -2.88463 D7 -0.76656 0.00049 -0.00015 -0.00009 -0.00024 -0.76680 D8 1.33332 0.00049 -0.00019 -0.00009 -0.00028 1.33305 D9 2.85294 0.00000 0.00050 0.00001 0.00051 2.85344 D10 -0.34044 0.00000 0.00056 -0.00001 0.00056 -0.33988 D11 3.08791 0.00000 0.00002 0.00005 0.00007 3.08798 D12 -0.03938 -0.00000 0.00003 0.00000 0.00003 -0.03934 D13 0.00169 0.00000 -0.00005 0.00006 0.00001 0.00170 D14 -3.12561 0.00000 -0.00004 0.00002 -0.00002 -3.12563 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.351662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1966 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3746 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3771 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3232 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0823 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1382 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.1732 -DE/DX = 0.0 ! ! A3 A(3,2,9) 117.6798 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.1976 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.7587 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.2187 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9519 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6431 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5309 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.821 -DE/DX = 0.0 ! ! A11 A(2,9,10) 107.9147 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.7432 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.542 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.2281 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.366 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0011 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0 -DE/DX = 0.0025 ! ! D2 D(9,2,3,4) -19.036 -DE/DX = 0.0016 ! ! D3 D(1,2,9,10) 13.6337 -DE/DX = -0.0005 ! ! D4 D(1,2,9,11) 134.9753 -DE/DX = -0.0005 ! ! D5 D(1,2,9,12) -104.7103 -DE/DX = -0.0005 ! ! D6 D(3,2,9,10) -165.2621 -DE/DX = 0.0005 ! ! D7 D(3,2,9,11) -43.9205 -DE/DX = 0.0005 ! ! D8 D(3,2,9,12) 76.3939 -DE/DX = 0.0005 ! ! D9 D(2,3,4,5) 163.4612 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -19.5057 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.9244 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.2562 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0966 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02693757 RMS(Int)= 0.01017391 Iteration 2 RMS(Cart)= 0.00046044 RMS(Int)= 0.01016602 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.01016602 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016602 Iteration 1 RMS(Cart)= 0.01040157 RMS(Int)= 0.00392597 Iteration 2 RMS(Cart)= 0.00401647 RMS(Int)= 0.00436617 Iteration 3 RMS(Cart)= 0.00155026 RMS(Int)= 0.00473582 Iteration 4 RMS(Cart)= 0.00059828 RMS(Int)= 0.00490080 Iteration 5 RMS(Cart)= 0.00023088 RMS(Int)= 0.00496738 Iteration 6 RMS(Cart)= 0.00008909 RMS(Int)= 0.00499348 Iteration 7 RMS(Cart)= 0.00003438 RMS(Int)= 0.00500361 Iteration 8 RMS(Cart)= 0.00001327 RMS(Int)= 0.00500753 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00500904 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00500962 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00500985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.629705 -1.488025 0.257498 2 6 0 -0.070418 -0.710388 0.974813 3 8 0 1.294187 -0.812548 1.105543 4 6 0 2.049415 0.170313 1.705630 5 6 0 3.284658 -0.077698 2.109995 6 1 0 3.878622 0.719550 2.533256 7 1 0 3.724070 -1.062017 2.015670 8 1 0 1.592304 1.148913 1.775709 9 6 0 -0.778178 0.331738 1.806792 10 1 0 -1.839350 0.096712 1.805013 11 1 0 -0.399320 0.358015 2.829512 12 1 0 -0.644743 1.325436 1.371546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196688 0.000000 3 O 2.208350 1.374654 0.000000 4 C 3.467687 2.409029 1.377131 0.000000 5 C 4.554448 3.597981 2.347531 1.323195 0.000000 6 H 5.511576 4.479775 3.326408 2.081496 1.080531 7 H 4.714659 3.950337 2.606702 2.102197 1.082065 8 H 3.767721 2.619747 2.094117 1.082367 2.116692 9 C 2.394555 1.509682 2.468975 2.834003 4.094655 10 H 2.523774 2.114181 3.336925 3.890731 5.136038 11 H 3.174302 2.165541 2.685191 2.700860 3.778788 12 H 3.026035 2.152167 2.898479 2.950323 4.237249 6 7 8 9 10 6 H 0.000000 7 H 1.861655 0.000000 8 H 2.446525 3.080620 0.000000 9 C 4.729052 4.717671 2.507573 0.000000 10 H 5.797713 5.686710 3.589461 1.086889 0.000000 11 H 4.303402 4.436347 2.388009 1.090953 1.786494 12 H 4.709299 5.020094 2.280106 1.093014 1.767694 11 12 11 H 0.000000 12 H 1.766862 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7040581 2.2743964 1.8462413 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0637002539 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.34D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002403 -0.029303 -0.004154 Rot= 0.999988 0.004951 -0.000397 0.000162 Ang= 0.57 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563658276 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000700805 0.000411363 -0.000747260 2 6 -0.000446105 -0.002499715 0.003966029 3 8 -0.000215342 0.001023443 -0.002498991 4 6 0.000098466 0.000056175 0.000500176 5 6 -0.000036466 -0.000176535 -0.000100756 6 1 -0.000080290 -0.000060805 0.000127206 7 1 -0.000004327 0.000070598 -0.000032200 8 1 0.000298604 -0.000129400 -0.000029334 9 6 -0.000078469 0.001301140 -0.001138377 10 1 0.000114545 -0.000061790 -0.000119959 11 1 -0.000339656 -0.000198333 -0.000110653 12 1 -0.000011765 0.000263859 0.000184120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966029 RMS 0.000978608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564684 RMS 0.000566329 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00156 0.00222 0.02662 0.03170 0.03349 Eigenvalues --- 0.04669 0.05712 0.06400 0.10384 0.11013 Eigenvalues --- 0.12692 0.13096 0.14069 0.14390 0.19046 Eigenvalues --- 0.20977 0.22542 0.27390 0.33578 0.34262 Eigenvalues --- 0.34678 0.35021 0.35708 0.35832 0.36520 Eigenvalues --- 0.37885 0.45975 0.61677 0.951801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.45704938D-04 EMin= 1.55604819D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03282796 RMS(Int)= 0.00078292 Iteration 2 RMS(Cart)= 0.00094258 RMS(Int)= 0.00006883 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00006883 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26141 -0.00015 0.00000 0.00048 0.00048 2.26189 R2 2.59772 -0.00019 0.00000 -0.00190 -0.00190 2.59582 R3 2.85289 0.00040 0.00000 -0.00034 -0.00034 2.85254 R4 2.60240 0.00018 0.00000 0.00008 0.00008 2.60248 R5 2.50048 -0.00008 0.00000 -0.00002 -0.00002 2.50045 R6 2.04538 -0.00025 0.00000 -0.00082 -0.00082 2.04456 R7 2.04191 -0.00004 0.00000 -0.00005 -0.00005 2.04186 R8 2.04481 -0.00006 0.00000 -0.00023 -0.00023 2.04458 R9 2.05392 -0.00010 0.00000 -0.00045 -0.00045 2.05347 R10 2.06160 -0.00023 0.00000 0.00040 0.00040 2.06200 R11 2.06550 0.00017 0.00000 -0.00028 -0.00028 2.06521 A1 2.06310 -0.00148 0.00000 -0.00413 -0.00438 2.05872 A2 2.16494 -0.00001 0.00000 0.00045 0.00020 2.16514 A3 2.05362 0.00156 0.00000 0.00582 0.00557 2.05919 A4 2.13270 0.00137 0.00000 0.00821 0.00821 2.14091 A5 2.10755 -0.00039 0.00000 -0.00216 -0.00216 2.10539 A6 2.02850 0.00039 0.00000 0.00237 0.00237 2.03087 A7 2.14591 0.00000 0.00000 -0.00015 -0.00015 2.14576 A8 2.08814 -0.00001 0.00000 -0.00008 -0.00008 2.08806 A9 2.12111 0.00001 0.00000 0.00003 0.00003 2.12114 A10 2.07385 -0.00000 0.00000 0.00007 0.00007 2.07391 A11 1.88342 -0.00033 0.00000 -0.00114 -0.00115 1.88227 A12 1.95029 0.00003 0.00000 -0.00180 -0.00180 1.94848 A13 1.92932 0.00046 0.00000 0.00312 0.00312 1.93244 A14 1.92388 -0.00006 0.00000 -0.00272 -0.00273 1.92116 A15 1.89139 -0.00002 0.00000 0.00337 0.00337 1.89476 A16 1.88495 -0.00008 0.00000 -0.00067 -0.00067 1.88428 D1 2.93215 -0.00001 0.00000 0.00000 0.00000 2.93215 D2 -0.26639 0.00142 0.00000 0.04000 0.03994 -0.22645 D3 0.21703 0.00067 0.00000 -0.03748 -0.03747 0.17956 D4 2.33485 0.00041 0.00000 -0.04274 -0.04272 2.29213 D5 -1.84849 0.00064 0.00000 -0.04266 -0.04264 -1.89113 D6 -2.86400 -0.00080 0.00000 -0.07988 -0.07990 -2.94389 D7 -0.74617 -0.00107 0.00000 -0.08513 -0.08515 -0.83132 D8 1.35368 -0.00083 0.00000 -0.08505 -0.08507 1.26860 D9 2.85343 -0.00018 0.00000 -0.00815 -0.00815 2.84528 D10 -0.33990 -0.00011 0.00000 -0.00678 -0.00678 -0.34668 D11 3.08798 0.00018 0.00000 0.00298 0.00298 3.09096 D12 -0.03934 0.00008 0.00000 0.00115 0.00115 -0.03819 D13 0.00170 0.00009 0.00000 0.00145 0.00145 0.00315 D14 -3.12563 -0.00001 0.00000 -0.00038 -0.00038 -3.12601 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.105041 0.001800 NO RMS Displacement 0.032929 0.001200 NO Predicted change in Energy=-1.262041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.624100 -1.505045 0.277615 2 6 0 -0.071853 -0.724038 0.997143 3 8 0 1.294610 -0.807381 1.110055 4 6 0 2.052247 0.174575 1.708677 5 6 0 3.292245 -0.073934 2.097859 6 1 0 3.888287 0.720795 2.522862 7 1 0 3.732752 -1.056332 1.990836 8 1 0 1.593979 1.151118 1.791972 9 6 0 -0.786204 0.332036 1.805226 10 1 0 -1.851962 0.126233 1.754126 11 1 0 -0.454906 0.335779 2.844874 12 1 0 -0.603554 1.326196 1.389731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196942 0.000000 3 O 2.204799 1.373650 0.000000 4 C 3.468703 2.413626 1.377171 0.000000 5 C 4.549630 3.598801 2.346114 1.323184 0.000000 6 H 5.509732 4.483088 3.325434 2.081417 1.080504 7 H 4.703045 3.946247 2.604283 2.102104 1.081946 8 H 3.777347 2.631152 2.095316 1.081935 2.116230 9 C 2.394732 1.509500 2.472109 2.844455 4.109038 10 H 2.519682 2.113001 3.344753 3.904773 5.159563 11 H 3.163554 2.164267 2.716102 2.757307 3.842790 12 H 3.041899 2.154134 2.869389 2.912257 4.199888 6 7 8 9 10 6 H 0.000000 7 H 1.861565 0.000000 8 H 2.446064 3.080054 0.000000 9 C 4.745209 4.731066 2.517209 0.000000 10 H 5.821935 5.713451 3.595320 1.086649 0.000000 11 H 4.372100 4.494867 2.443626 1.091164 1.784771 12 H 4.671952 4.984106 2.240893 1.092864 1.769525 11 12 11 H 0.000000 12 H 1.766483 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6922227 2.2722768 1.8430387 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9939755909 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.31D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.005649 -0.025164 0.008457 Rot= 0.999993 0.003467 -0.001229 -0.000871 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563780550 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000099541 -0.000694633 0.000897180 2 6 0.000064725 0.000675578 -0.000716433 3 8 0.000176599 0.000359074 -0.001135323 4 6 -0.000165384 -0.000502269 0.000942024 5 6 -0.000010233 0.000021242 -0.000004136 6 1 -0.000001775 -0.000008119 0.000006484 7 1 -0.000003700 -0.000002399 -0.000007320 8 1 -0.000077866 0.000055028 0.000032313 9 6 0.000122793 0.000116731 -0.000030775 10 1 -0.000001067 -0.000012761 -0.000000119 11 1 0.000008779 -0.000011338 0.000009620 12 1 -0.000013331 0.000003867 0.000006485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135323 RMS 0.000370007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466136 RMS 0.000306821 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-04 DEPred=-1.26D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.8149D+00 5.0025D-01 Trust test= 9.69D-01 RLast= 1.67D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.02662 0.03159 0.03218 Eigenvalues --- 0.04664 0.05702 0.06389 0.10382 0.11012 Eigenvalues --- 0.12692 0.13100 0.14053 0.14355 0.19037 Eigenvalues --- 0.20977 0.22629 0.27556 0.33577 0.34246 Eigenvalues --- 0.34685 0.35020 0.35708 0.35835 0.36502 Eigenvalues --- 0.38078 0.46544 0.61677 0.951691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.33302098D-06 EMin= 1.54150528D-03 Quartic linear search produced a step of -0.00370. Iteration 1 RMS(Cart)= 0.01080081 RMS(Int)= 0.00004904 Iteration 2 RMS(Cart)= 0.00007015 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26189 -0.00004 -0.00000 -0.00005 -0.00005 2.26184 R2 2.59582 -0.00009 0.00001 -0.00005 -0.00004 2.59578 R3 2.85254 0.00000 0.00000 0.00022 0.00022 2.85276 R4 2.60248 -0.00003 -0.00000 -0.00012 -0.00012 2.60235 R5 2.50045 -0.00002 0.00000 0.00001 0.00001 2.50047 R6 2.04456 0.00009 0.00000 0.00001 0.00002 2.04458 R7 2.04186 -0.00000 0.00000 -0.00005 -0.00005 2.04181 R8 2.04458 0.00000 0.00000 0.00000 0.00000 2.04459 R9 2.05347 0.00000 0.00000 0.00001 0.00002 2.05348 R10 2.06200 0.00001 -0.00000 0.00001 0.00001 2.06201 R11 2.06521 -0.00000 0.00000 -0.00005 -0.00005 2.06516 A1 2.05872 0.00012 0.00002 -0.00006 -0.00004 2.05868 A2 2.16514 0.00010 -0.00000 -0.00014 -0.00015 2.16500 A3 2.05919 -0.00023 -0.00002 0.00023 0.00021 2.05939 A4 2.14091 -0.00049 -0.00003 -0.00060 -0.00063 2.14028 A5 2.10539 0.00002 0.00001 -0.00034 -0.00033 2.10506 A6 2.03087 -0.00004 -0.00001 0.00043 0.00042 2.03129 A7 2.14576 0.00002 0.00000 0.00001 0.00001 2.14577 A8 2.08806 0.00001 0.00000 0.00005 0.00005 2.08812 A9 2.12114 -0.00001 -0.00000 -0.00007 -0.00007 2.12108 A10 2.07391 0.00000 -0.00000 0.00002 0.00002 2.07393 A11 1.88227 -0.00002 0.00000 -0.00056 -0.00056 1.88171 A12 1.94848 -0.00002 0.00001 0.00031 0.00031 1.94880 A13 1.93244 0.00003 -0.00001 0.00034 0.00033 1.93277 A14 1.92116 0.00001 0.00001 -0.00038 -0.00037 1.92078 A15 1.89476 -0.00000 -0.00001 -0.00008 -0.00009 1.89467 A16 1.88428 0.00000 0.00000 0.00036 0.00036 1.88465 D1 2.93215 0.00147 -0.00000 0.00000 -0.00000 2.93215 D2 -0.22645 0.00098 -0.00015 0.00157 0.00142 -0.22503 D3 0.17956 -0.00025 0.00014 0.00049 0.00062 0.18018 D4 2.29213 -0.00026 0.00016 -0.00017 -0.00001 2.29212 D5 -1.89113 -0.00025 0.00016 0.00072 0.00088 -1.89025 D6 -2.94389 0.00027 0.00030 -0.00119 -0.00089 -2.94478 D7 -0.83132 0.00025 0.00032 -0.00184 -0.00153 -0.83285 D8 1.26860 0.00026 0.00032 -0.00095 -0.00063 1.26797 D9 2.84528 0.00003 0.00003 0.01704 0.01707 2.86235 D10 -0.34668 0.00006 0.00003 0.01933 0.01935 -0.32732 D11 3.09096 0.00002 -0.00001 0.00237 0.00236 3.09332 D12 -0.03819 0.00002 -0.00000 0.00177 0.00176 -0.03643 D13 0.00315 -0.00001 -0.00001 -0.00009 -0.00009 0.00305 D14 -3.12601 -0.00001 0.00000 -0.00069 -0.00069 -3.12670 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.038829 0.001800 NO RMS Displacement 0.010797 0.001200 NO Predicted change in Energy=-1.166999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.623193 -1.507798 0.280873 2 6 0 -0.071910 -0.725946 1.000181 3 8 0 1.293973 -0.811658 1.117956 4 6 0 2.050748 0.170828 1.716651 5 6 0 3.295449 -0.073165 2.093509 6 1 0 3.889903 0.721497 2.520791 7 1 0 3.741069 -1.051880 1.974552 8 1 0 1.586928 1.143599 1.812519 9 6 0 -0.787050 0.334888 1.801520 10 1 0 -1.852982 0.130960 1.746491 11 1 0 -0.460648 0.341507 2.842705 12 1 0 -0.600746 1.327166 1.383227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196917 0.000000 3 O 2.204732 1.373629 0.000000 4 C 3.468314 2.413133 1.377106 0.000000 5 C 4.549678 3.600083 2.345843 1.323191 0.000000 6 H 5.509539 4.483672 3.325261 2.081435 1.080478 7 H 4.703529 3.948980 2.603793 2.102073 1.081948 8 H 3.776305 2.628086 2.095535 1.081944 2.116249 9 C 2.394725 1.509615 2.472344 2.843803 4.113218 10 H 2.519116 2.112695 3.344684 3.904047 5.164148 11 H 3.163752 2.164593 2.717212 2.757578 3.852468 12 H 3.041827 2.154451 2.869651 2.911822 4.200685 6 7 8 9 10 6 H 0.000000 7 H 1.861557 0.000000 8 H 2.446122 3.080049 0.000000 9 C 4.747706 4.738874 2.507969 0.000000 10 H 5.824861 5.722283 3.586471 1.086657 0.000000 11 H 4.378963 4.511057 2.428415 1.091168 1.784547 12 H 4.671918 4.986068 2.236941 1.092838 1.769453 11 12 11 H 0.000000 12 H 1.766699 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6981835 2.2721801 1.8417017 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9951466455 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.23D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001376 -0.007541 0.001700 Rot= 0.999999 0.001137 0.000150 0.000249 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563781817 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000144359 -0.000765465 0.000928598 2 6 0.000129458 0.000804718 -0.000797936 3 8 0.000112806 0.000470472 -0.001103292 4 6 -0.000100877 -0.000501807 0.000962498 5 6 0.000004330 -0.000002535 0.000006123 6 1 0.000001534 0.000003965 0.000001443 7 1 -0.000000476 0.000003632 -0.000001479 8 1 -0.000004416 -0.000005781 0.000003570 9 6 0.000009961 0.000000025 -0.000000164 10 1 -0.000006004 -0.000000528 0.000003642 11 1 -0.000004439 -0.000003383 0.000001471 12 1 0.000002482 -0.000003314 -0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103292 RMS 0.000387664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482276 RMS 0.000295644 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-06 DEPred=-1.17D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 1.8149D+00 7.8423D-02 Trust test= 1.09D+00 RLast= 2.61D-02 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00136 0.00233 0.02661 0.03171 0.03249 Eigenvalues --- 0.04659 0.05702 0.06388 0.10394 0.11013 Eigenvalues --- 0.12693 0.13098 0.14082 0.14436 0.19075 Eigenvalues --- 0.21140 0.22706 0.27578 0.33571 0.34247 Eigenvalues --- 0.34670 0.35020 0.35707 0.35826 0.36490 Eigenvalues --- 0.37956 0.47396 0.61731 0.952431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.94290088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21567 -0.21567 Iteration 1 RMS(Cart)= 0.00231376 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26184 0.00001 -0.00001 0.00002 0.00001 2.26185 R2 2.59578 0.00000 -0.00001 -0.00002 -0.00003 2.59576 R3 2.85276 -0.00001 0.00005 -0.00004 0.00000 2.85276 R4 2.60235 0.00001 -0.00003 -0.00001 -0.00004 2.60232 R5 2.50047 0.00001 0.00000 0.00001 0.00001 2.50048 R6 2.04458 -0.00000 0.00000 -0.00004 -0.00003 2.04454 R7 2.04181 0.00000 -0.00001 0.00002 0.00001 2.04182 R8 2.04459 -0.00000 0.00000 -0.00001 -0.00001 2.04457 R9 2.05348 0.00001 0.00000 0.00001 0.00001 2.05349 R10 2.06201 0.00000 0.00000 0.00000 0.00001 2.06201 R11 2.06516 -0.00000 -0.00001 0.00000 -0.00001 2.06516 A1 2.05868 0.00003 -0.00001 0.00003 0.00002 2.05870 A2 2.16500 -0.00002 -0.00003 -0.00006 -0.00009 2.16491 A3 2.05939 -0.00002 0.00004 0.00002 0.00007 2.05946 A4 2.14028 0.00000 -0.00014 0.00032 0.00019 2.14047 A5 2.10506 0.00002 -0.00007 0.00009 0.00001 2.10507 A6 2.03129 -0.00001 0.00009 -0.00004 0.00005 2.03134 A7 2.14577 -0.00000 0.00000 -0.00004 -0.00004 2.14573 A8 2.08812 -0.00000 0.00001 -0.00005 -0.00003 2.08808 A9 2.12108 0.00000 -0.00001 0.00005 0.00004 2.12112 A10 2.07393 0.00000 0.00000 -0.00001 -0.00000 2.07393 A11 1.88171 0.00000 -0.00012 0.00008 -0.00004 1.88167 A12 1.94880 0.00000 0.00007 -0.00005 0.00002 1.94882 A13 1.93277 -0.00001 0.00007 -0.00005 0.00002 1.93279 A14 1.92078 -0.00000 -0.00008 -0.00001 -0.00009 1.92069 A15 1.89467 0.00000 -0.00002 0.00004 0.00002 1.89469 A16 1.88465 0.00001 0.00008 -0.00001 0.00007 1.88471 D1 2.93215 0.00148 -0.00000 0.00000 0.00000 2.93215 D2 -0.22503 0.00093 0.00031 -0.00034 -0.00004 -0.22507 D3 0.18018 -0.00029 0.00013 -0.00081 -0.00068 0.17951 D4 2.29212 -0.00029 -0.00000 -0.00081 -0.00081 2.29131 D5 -1.89025 -0.00029 0.00019 -0.00089 -0.00070 -1.89094 D6 -2.94478 0.00029 -0.00019 -0.00045 -0.00064 -2.94542 D7 -0.83285 0.00029 -0.00033 -0.00044 -0.00077 -0.83362 D8 1.26797 0.00029 -0.00014 -0.00052 -0.00066 1.26731 D9 2.86235 0.00000 0.00368 -0.00001 0.00367 2.86602 D10 -0.32732 0.00001 0.00417 0.00004 0.00421 -0.32311 D11 3.09332 0.00000 0.00051 -0.00002 0.00049 3.09381 D12 -0.03643 0.00000 0.00038 0.00009 0.00047 -0.03597 D13 0.00305 -0.00000 -0.00002 -0.00007 -0.00009 0.00296 D14 -3.12670 -0.00000 -0.00015 0.00004 -0.00011 -3.12682 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007921 0.001800 NO RMS Displacement 0.002314 0.001200 NO Predicted change in Energy=-2.799226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.622988 -1.508505 0.281743 2 6 0 -0.071975 -0.726280 1.000862 3 8 0 1.293763 -0.812416 1.119839 4 6 0 2.050620 0.170122 1.718299 5 6 0 3.296289 -0.073005 2.092534 6 1 0 3.890524 0.721683 2.520084 7 1 0 3.742897 -1.050969 1.971184 8 1 0 1.585823 1.142152 1.816711 9 6 0 -0.787466 0.335425 1.800735 10 1 0 -1.853456 0.132145 1.744368 11 1 0 -0.462546 0.342265 2.842385 12 1 0 -0.599944 1.327382 1.382234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196922 0.000000 3 O 2.204740 1.373614 0.000000 4 C 3.468380 2.413227 1.377086 0.000000 5 C 4.549764 3.600517 2.345842 1.323199 0.000000 6 H 5.509601 4.483976 3.325254 2.081425 1.080483 7 H 4.703669 3.949708 2.603834 2.102098 1.081942 8 H 3.776368 2.627726 2.095535 1.081926 2.116218 9 C 2.394675 1.509617 2.472382 2.844090 4.114489 10 H 2.518940 2.112669 3.344731 3.904347 5.165577 11 H 3.163539 2.164611 2.717550 2.758478 3.855329 12 H 3.042017 2.154467 2.869445 2.911645 4.200743 6 7 8 9 10 6 H 0.000000 7 H 1.861553 0.000000 8 H 2.446054 3.080034 0.000000 9 C 4.748710 4.740815 2.506703 0.000000 10 H 5.826028 5.724541 3.585246 1.086663 0.000000 11 H 4.381444 4.515068 2.426446 1.091171 1.784495 12 H 4.671818 4.986350 2.236215 1.092834 1.769471 11 12 11 H 0.000000 12 H 1.766741 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6997618 2.2718939 1.8412783 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9912180361 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.21D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000236 -0.001726 0.000446 Rot= 1.000000 0.000267 0.000023 0.000048 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563781847 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000130468 -0.000765799 0.000928397 2 6 0.000120626 0.000806287 -0.000780807 3 8 0.000126249 0.000462955 -0.001121583 4 6 -0.000113798 -0.000500281 0.000973886 5 6 0.000002707 -0.000002220 0.000000796 6 1 -0.000001685 0.000001155 -0.000000498 7 1 -0.000001121 -0.000000340 0.000000147 8 1 -0.000000305 -0.000001315 0.000000879 9 6 0.000000402 0.000001548 -0.000003045 10 1 -0.000001452 0.000000133 0.000002014 11 1 -0.000001133 -0.000001263 0.000000118 12 1 -0.000000022 -0.000000860 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121583 RMS 0.000388717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483311 RMS 0.000295776 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-08 DEPred=-2.80D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.90D-03 DXMaxT set to 1.08D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00126 0.00231 0.02656 0.03175 0.03243 Eigenvalues --- 0.04655 0.05692 0.06390 0.10398 0.11028 Eigenvalues --- 0.12692 0.13090 0.14095 0.14355 0.19129 Eigenvalues --- 0.21128 0.22723 0.27681 0.33586 0.34261 Eigenvalues --- 0.34682 0.35017 0.35706 0.35831 0.36564 Eigenvalues --- 0.38089 0.47722 0.61720 0.951721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.82529470D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05215 -0.04317 -0.00897 Iteration 1 RMS(Cart)= 0.00021456 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26185 0.00000 0.00000 0.00000 0.00000 2.26186 R2 2.59576 0.00000 -0.00000 -0.00000 -0.00000 2.59575 R3 2.85276 0.00000 0.00000 -0.00000 0.00000 2.85276 R4 2.60232 0.00000 -0.00000 0.00000 -0.00000 2.60232 R5 2.50048 0.00000 0.00000 0.00000 0.00000 2.50048 R6 2.04454 -0.00000 -0.00000 -0.00000 -0.00000 2.04454 R7 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R8 2.04457 -0.00000 -0.00000 -0.00000 -0.00000 2.04457 R9 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R10 2.06201 -0.00000 0.00000 -0.00000 0.00000 2.06201 R11 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06515 A1 2.05870 0.00000 0.00000 -0.00001 -0.00001 2.05869 A2 2.16491 -0.00001 -0.00001 -0.00000 -0.00001 2.16490 A3 2.05946 0.00000 0.00001 0.00001 0.00002 2.05948 A4 2.14047 0.00000 0.00000 0.00002 0.00003 2.14050 A5 2.10507 -0.00000 -0.00000 -0.00001 -0.00001 2.10506 A6 2.03134 -0.00000 0.00001 0.00000 0.00001 2.03135 A7 2.14573 0.00000 -0.00000 0.00001 0.00000 2.14574 A8 2.08808 -0.00000 -0.00000 -0.00002 -0.00002 2.08806 A9 2.12112 0.00000 0.00000 -0.00000 0.00000 2.12112 A10 2.07393 0.00000 -0.00000 0.00002 0.00002 2.07395 A11 1.88167 0.00000 -0.00001 0.00001 0.00000 1.88167 A12 1.94882 -0.00000 0.00000 -0.00001 -0.00000 1.94881 A13 1.93279 -0.00000 0.00000 0.00000 0.00001 1.93280 A14 1.92069 -0.00000 -0.00001 -0.00002 -0.00002 1.92066 A15 1.89469 -0.00000 0.00000 0.00000 0.00000 1.89470 A16 1.88471 0.00000 0.00001 0.00001 0.00001 1.88473 D1 2.93215 0.00148 -0.00000 0.00000 0.00000 2.93215 D2 -0.22507 0.00093 0.00001 -0.00001 -0.00000 -0.22507 D3 0.17951 -0.00029 -0.00003 0.00001 -0.00002 0.17948 D4 2.29131 -0.00029 -0.00004 -0.00001 -0.00005 2.29126 D5 -1.89094 -0.00029 -0.00003 -0.00001 -0.00003 -1.89098 D6 -2.94542 0.00029 -0.00004 0.00002 -0.00002 -2.94544 D7 -0.83362 0.00029 -0.00005 0.00000 -0.00005 -0.83367 D8 1.26731 0.00029 -0.00004 0.00001 -0.00003 1.26728 D9 2.86602 -0.00000 0.00034 -0.00001 0.00034 2.86636 D10 -0.32311 0.00000 0.00039 0.00001 0.00040 -0.32271 D11 3.09381 0.00000 0.00005 -0.00000 0.00004 3.09386 D12 -0.03597 0.00000 0.00004 -0.00001 0.00003 -0.03593 D13 0.00296 -0.00000 -0.00001 -0.00002 -0.00002 0.00294 D14 -3.12682 -0.00000 -0.00001 -0.00002 -0.00003 -3.12685 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.056224D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3736 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3771 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3232 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0912 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.9549 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.0402 -DE/DX = 0.0 ! ! A3 A(3,2,9) 117.9983 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.6398 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.6118 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.3873 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9415 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6382 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.531 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8274 -DE/DX = 0.0 ! ! A11 A(2,9,10) 107.8117 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.6591 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.7408 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.0474 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.558 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.9861 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 168.0 -DE/DX = 0.0015 ! ! D2 D(9,2,3,4) -12.8956 -DE/DX = 0.0009 ! ! D3 D(1,2,9,10) 10.2849 -DE/DX = -0.0003 ! ! D4 D(1,2,9,11) 131.2823 -DE/DX = -0.0003 ! ! D5 D(1,2,9,12) -108.3431 -DE/DX = -0.0003 ! ! D6 D(3,2,9,10) -168.7604 -DE/DX = 0.0003 ! ! D7 D(3,2,9,11) -47.763 -DE/DX = 0.0003 ! ! D8 D(3,2,9,12) 72.6116 -DE/DX = 0.0003 ! ! D9 D(2,3,4,5) 164.2107 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -18.5127 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 177.2625 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -2.0607 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.1697 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.1534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02687149 RMS(Int)= 0.01017444 Iteration 2 RMS(Cart)= 0.00045988 RMS(Int)= 0.01016657 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.01016657 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016657 Iteration 1 RMS(Cart)= 0.01037893 RMS(Int)= 0.00392679 Iteration 2 RMS(Cart)= 0.00400852 RMS(Int)= 0.00436714 Iteration 3 RMS(Cart)= 0.00154747 RMS(Int)= 0.00473696 Iteration 4 RMS(Cart)= 0.00059731 RMS(Int)= 0.00490204 Iteration 5 RMS(Cart)= 0.00023055 RMS(Int)= 0.00496867 Iteration 6 RMS(Cart)= 0.00008898 RMS(Int)= 0.00499480 Iteration 7 RMS(Cart)= 0.00003435 RMS(Int)= 0.00500494 Iteration 8 RMS(Cart)= 0.00001326 RMS(Int)= 0.00500886 Iteration 9 RMS(Cart)= 0.00000512 RMS(Int)= 0.00501038 Iteration 10 RMS(Cart)= 0.00000197 RMS(Int)= 0.00501096 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00501119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.627395 -1.542363 0.321633 2 6 0 -0.069828 -0.721080 0.990594 3 8 0 1.297827 -0.794386 1.095407 4 6 0 2.046042 0.166642 1.738159 5 6 0 3.297829 -0.078071 2.090346 6 1 0 3.884608 0.701865 2.553957 7 1 0 3.756665 -1.042292 1.915551 8 1 0 1.568905 1.125851 1.889899 9 6 0 -0.784780 0.346300 1.783368 10 1 0 -1.847814 0.121929 1.759719 11 1 0 -0.433409 0.384464 2.815769 12 1 0 -0.627108 1.331142 1.336575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197037 0.000000 3 O 2.205601 1.373622 0.000000 4 C 3.474840 2.413257 1.377146 0.000000 5 C 4.547514 3.600559 2.345851 1.323212 0.000000 6 H 5.511625 4.484020 3.325293 2.081421 1.080530 7 H 4.691549 3.949780 2.603839 2.102194 1.082038 8 H 3.795070 2.627803 2.095712 1.082019 2.116314 9 C 2.393426 1.509619 2.472187 2.836878 4.116069 10 H 2.515429 2.112689 3.343052 3.894172 5.160131 11 H 3.157691 2.164644 2.710445 2.712262 3.829140 12 H 3.047481 2.154503 2.877743 2.943307 4.237827 6 7 8 9 10 6 H 0.000000 7 H 1.861724 0.000000 8 H 2.446062 3.080226 0.000000 9 C 4.745885 4.750830 2.481710 0.000000 10 H 5.816167 5.726244 3.563533 1.086711 0.000000 11 H 4.337575 4.516939 2.327262 1.091225 1.784575 12 H 4.715250 5.018552 2.273935 1.092885 1.769567 11 12 11 H 0.000000 12 H 1.766843 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7019711 2.2747815 1.8394475 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0176540529 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.06D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001362 -0.028154 -0.003528 Rot= 0.999988 0.004944 -0.000361 0.000171 Ang= 0.57 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563817909 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000669184 0.000952630 -0.001448660 2 6 -0.000505287 -0.003001007 0.004621009 3 8 -0.000186077 0.000730053 -0.001653557 4 6 0.000149583 0.000373544 -0.000207218 5 6 -0.000017430 -0.000163134 -0.000092036 6 1 -0.000079882 -0.000070748 0.000128788 7 1 -0.000008767 0.000077112 -0.000031554 8 1 0.000264600 -0.000106334 -0.000047330 9 6 -0.000082344 0.001216324 -0.001217966 10 1 0.000096939 -0.000042000 -0.000089163 11 1 -0.000369065 -0.000231950 -0.000135238 12 1 0.000068544 0.000265510 0.000172925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621009 RMS 0.001067602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328521 RMS 0.000570679 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00126 0.00231 0.02656 0.03175 0.03241 Eigenvalues --- 0.04655 0.05692 0.06390 0.10398 0.11028 Eigenvalues --- 0.12693 0.13089 0.14093 0.14360 0.19135 Eigenvalues --- 0.21131 0.22725 0.27679 0.33586 0.34268 Eigenvalues --- 0.34683 0.35017 0.35706 0.35832 0.36571 Eigenvalues --- 0.38086 0.47728 0.61720 0.951721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.64191262D-04 EMin= 1.26256087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04198238 RMS(Int)= 0.00111362 Iteration 2 RMS(Cart)= 0.00131533 RMS(Int)= 0.00007347 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00007346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007346 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26207 -0.00016 0.00000 0.00031 0.00031 2.26238 R2 2.59577 -0.00007 0.00000 -0.00129 -0.00129 2.59448 R3 2.85277 0.00032 0.00000 -0.00040 -0.00040 2.85237 R4 2.60243 0.00013 0.00000 -0.00023 -0.00023 2.60219 R5 2.50051 -0.00007 0.00000 0.00004 0.00004 2.50055 R6 2.04472 -0.00022 0.00000 -0.00078 -0.00078 2.04393 R7 2.04191 -0.00004 0.00000 -0.00008 -0.00008 2.04182 R8 2.04476 -0.00007 0.00000 -0.00024 -0.00024 2.04451 R9 2.05359 -0.00008 0.00000 -0.00043 -0.00043 2.05316 R10 2.06212 -0.00025 0.00000 0.00041 0.00041 2.06252 R11 2.06525 0.00018 0.00000 -0.00035 -0.00035 2.06490 A1 2.05985 -0.00125 0.00000 -0.00356 -0.00383 2.05603 A2 2.16275 0.00002 0.00000 0.00064 0.00037 2.16312 A3 2.05918 0.00133 0.00000 0.00504 0.00477 2.06395 A4 2.14043 0.00119 0.00000 0.00746 0.00746 2.14789 A5 2.10499 -0.00033 0.00000 -0.00211 -0.00212 2.10287 A6 2.03142 0.00034 0.00000 0.00260 0.00259 2.03401 A7 2.14574 0.00000 0.00000 -0.00030 -0.00030 2.14544 A8 2.08799 -0.00002 0.00000 -0.00011 -0.00011 2.08788 A9 2.12112 0.00001 0.00000 0.00005 0.00005 2.12117 A10 2.07402 0.00000 0.00000 0.00008 0.00008 2.07409 A11 1.88165 -0.00025 0.00000 -0.00088 -0.00089 1.88076 A12 1.94881 0.00000 0.00000 -0.00230 -0.00230 1.94651 A13 1.93279 0.00038 0.00000 0.00331 0.00331 1.93610 A14 1.92068 -0.00009 0.00000 -0.00339 -0.00340 1.91728 A15 1.89472 0.00001 0.00000 0.00393 0.00393 1.89865 A16 1.88474 -0.00005 0.00000 -0.00052 -0.00052 1.88422 D1 3.03687 -0.00109 0.00000 0.00000 0.00000 3.03687 D2 -0.15916 0.00077 0.00000 0.04143 0.04138 -0.11779 D3 0.15886 0.00089 0.00000 -0.04324 -0.04322 0.11564 D4 2.27063 0.00062 0.00000 -0.04943 -0.04941 2.22123 D5 -1.91160 0.00082 0.00000 -0.04937 -0.04936 -1.96096 D6 -2.92481 -0.00105 0.00000 -0.08719 -0.08721 -3.01202 D7 -0.81304 -0.00132 0.00000 -0.09338 -0.09339 -0.90643 D8 1.28791 -0.00113 0.00000 -0.09332 -0.09334 1.19457 D9 2.86634 -0.00019 0.00000 0.00905 0.00905 2.87540 D10 -0.32272 -0.00010 0.00000 0.01322 0.01322 -0.30950 D11 3.09386 0.00020 0.00000 0.00564 0.00564 3.09950 D12 -0.03593 0.00010 0.00000 0.00337 0.00337 -0.03256 D13 0.00294 0.00009 0.00000 0.00113 0.00113 0.00406 D14 -3.12685 -0.00001 0.00000 -0.00114 -0.00114 -3.12799 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.127437 0.001800 NO RMS Displacement 0.042040 0.001200 NO Predicted change in Energy=-1.365746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.621704 -1.562251 0.347443 2 6 0 -0.071771 -0.736492 1.017508 3 8 0 1.296884 -0.794088 1.109335 4 6 0 2.048042 0.166594 1.748898 5 6 0 3.308506 -0.072470 2.072972 6 1 0 3.896760 0.704701 2.539249 7 1 0 3.772077 -1.029631 1.874285 8 1 0 1.565922 1.118494 1.925856 9 6 0 -0.793908 0.349165 1.777892 10 1 0 -1.860339 0.158683 1.694914 11 1 0 -0.500845 0.364620 2.829137 12 1 0 -0.578082 1.332676 1.353489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197201 0.000000 3 O 2.202620 1.372941 0.000000 4 C 3.475705 2.417458 1.377022 0.000000 5 C 4.543506 3.602943 2.344344 1.323233 0.000000 6 H 5.509954 4.487980 3.324210 2.081339 1.080487 7 H 4.681905 3.949071 2.601385 2.102136 1.081911 8 H 3.803089 2.635926 2.096917 1.081604 2.115807 9 C 2.393606 1.509409 2.474956 2.847955 4.134567 10 H 2.512272 2.111681 3.349439 3.908762 5.187805 11 H 3.144240 2.162996 2.744477 2.775420 3.908196 12 H 3.065067 2.156546 2.845740 2.900451 4.194956 6 7 8 9 10 6 H 0.000000 7 H 1.861620 0.000000 8 H 2.445461 3.079646 0.000000 9 C 4.765336 4.770596 2.486475 0.000000 10 H 5.844247 5.759199 3.565647 1.086483 0.000000 11 H 4.420251 4.594947 2.378187 1.091440 1.782441 12 H 4.671679 4.977509 2.229401 1.092700 1.771726 11 12 11 H 0.000000 12 H 1.766532 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6991441 2.2716090 1.8348020 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9380220525 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.92D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.005527 -0.034805 0.011235 Rot= 0.999987 0.004968 -0.001224 -0.000601 Ang= 0.59 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563951417 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000030504 -0.000167682 0.000298145 2 6 0.000015970 0.000090457 -0.000201785 3 8 0.000078930 0.000090482 -0.000397762 4 6 -0.000080656 -0.000174786 0.000276869 5 6 0.000000606 0.000014675 0.000003968 6 1 -0.000003956 -0.000000149 -0.000000140 7 1 -0.000005288 -0.000001750 -0.000005108 8 1 -0.000093035 0.000040537 0.000047824 9 6 0.000155393 0.000148964 -0.000055524 10 1 -0.000014796 -0.000015523 0.000009343 11 1 -0.000006537 -0.000024933 0.000021209 12 1 -0.000016126 -0.000000292 0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397762 RMS 0.000119916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542125 RMS 0.000142057 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-04 DEPred=-1.37D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.8149D+00 5.5278D-01 Trust test= 9.78D-01 RLast= 1.84D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00247 0.02655 0.03109 0.03180 Eigenvalues --- 0.04651 0.05681 0.06379 0.10398 0.11027 Eigenvalues --- 0.12692 0.13094 0.14082 0.14330 0.19125 Eigenvalues --- 0.21123 0.22787 0.27823 0.33583 0.34258 Eigenvalues --- 0.34691 0.35016 0.35706 0.35839 0.36580 Eigenvalues --- 0.38246 0.48357 0.61721 0.951631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.29483511D-06 EMin= 1.23248723D-03 Quartic linear search produced a step of 0.01142. Iteration 1 RMS(Cart)= 0.01939125 RMS(Int)= 0.00015177 Iteration 2 RMS(Cart)= 0.00021946 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26238 -0.00004 0.00000 0.00000 0.00001 2.26239 R2 2.59448 -0.00011 -0.00001 -0.00017 -0.00018 2.59430 R3 2.85237 0.00001 -0.00000 0.00029 0.00029 2.85266 R4 2.60219 -0.00003 -0.00000 -0.00025 -0.00025 2.60195 R5 2.50055 -0.00001 0.00000 0.00006 0.00006 2.50061 R6 2.04393 0.00009 -0.00001 -0.00011 -0.00012 2.04381 R7 2.04182 -0.00000 -0.00000 -0.00005 -0.00006 2.04177 R8 2.04451 0.00000 -0.00000 -0.00002 -0.00003 2.04449 R9 2.05316 0.00002 -0.00000 0.00008 0.00007 2.05323 R10 2.06252 0.00002 0.00000 0.00006 0.00006 2.06259 R11 2.06490 -0.00000 -0.00000 -0.00012 -0.00012 2.06478 A1 2.05603 0.00015 -0.00004 -0.00007 -0.00012 2.05591 A2 2.16312 0.00010 0.00000 -0.00050 -0.00050 2.16262 A3 2.06395 -0.00025 0.00005 0.00060 0.00065 2.06460 A4 2.14789 -0.00054 0.00009 -0.00008 0.00000 2.14789 A5 2.10287 0.00004 -0.00002 -0.00041 -0.00044 2.10244 A6 2.03401 -0.00006 0.00003 0.00063 0.00065 2.03467 A7 2.14544 0.00002 -0.00000 -0.00005 -0.00005 2.14538 A8 2.08788 0.00000 -0.00000 -0.00022 -0.00023 2.08765 A9 2.12117 -0.00001 0.00000 0.00005 0.00005 2.12122 A10 2.07409 0.00001 0.00000 0.00018 0.00018 2.07428 A11 1.88076 -0.00001 -0.00001 -0.00072 -0.00073 1.88002 A12 1.94651 -0.00002 -0.00003 0.00024 0.00021 1.94672 A13 1.93610 0.00003 0.00004 0.00067 0.00071 1.93681 A14 1.91728 -0.00001 -0.00004 -0.00096 -0.00100 1.91628 A15 1.89865 -0.00000 0.00004 0.00005 0.00010 1.89875 A16 1.88422 0.00001 -0.00001 0.00069 0.00068 1.88490 D1 3.03687 0.00049 0.00000 0.00000 -0.00000 3.03687 D2 -0.11779 0.00037 0.00047 0.00156 0.00203 -0.11576 D3 0.11564 -0.00005 -0.00049 -0.00225 -0.00274 0.11289 D4 2.22123 -0.00008 -0.00056 -0.00376 -0.00432 2.21690 D5 -1.96096 -0.00006 -0.00056 -0.00226 -0.00283 -1.96378 D6 -3.01202 0.00007 -0.00100 -0.00391 -0.00491 -3.01693 D7 -0.90643 0.00004 -0.00107 -0.00542 -0.00649 -0.91292 D8 1.19457 0.00007 -0.00107 -0.00393 -0.00499 1.18958 D9 2.87540 0.00004 0.00010 0.03024 0.03035 2.90574 D10 -0.30950 0.00008 0.00015 0.03452 0.03467 -0.27483 D11 3.09950 0.00002 0.00006 0.00391 0.00398 3.10348 D12 -0.03256 0.00002 0.00004 0.00312 0.00316 -0.02940 D13 0.00406 -0.00002 0.00001 -0.00066 -0.00064 0.00342 D14 -3.12799 -0.00001 -0.00001 -0.00145 -0.00147 -3.12946 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.067408 0.001800 NO RMS Displacement 0.019386 0.001200 NO Predicted change in Energy=-2.161235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.620913 -1.567369 0.354743 2 6 0 -0.072179 -0.739833 1.023604 3 8 0 1.295587 -0.801801 1.123997 4 6 0 2.046270 0.159611 1.762736 5 6 0 3.313933 -0.070176 2.064837 6 1 0 3.900224 0.706611 2.534149 7 1 0 3.784811 -1.019268 1.845754 8 1 0 1.556332 1.103100 1.961526 9 6 0 -0.795658 0.353968 1.771235 10 1 0 -1.862175 0.168415 1.678271 11 1 0 -0.514217 0.372452 2.825637 12 1 0 -0.570475 1.334291 1.344488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197205 0.000000 3 O 2.202457 1.372844 0.000000 4 C 3.475453 2.417259 1.376890 0.000000 5 C 4.544120 3.605324 2.343966 1.323267 0.000000 6 H 5.510125 4.489313 3.323849 2.081209 1.080457 7 H 4.683368 3.953529 2.600858 2.102183 1.081897 8 H 3.801783 2.632138 2.097163 1.081540 2.115753 9 C 2.393433 1.509562 2.475485 2.848580 4.141840 10 H 2.511056 2.111300 3.349626 3.909367 5.196003 11 H 3.143184 2.163308 2.747697 2.780495 3.928036 12 H 3.066230 2.157141 2.844941 2.898647 4.192857 6 7 8 9 10 6 H 0.000000 7 H 1.861684 0.000000 8 H 2.445186 3.079606 0.000000 9 C 4.770504 4.782472 2.475736 0.000000 10 H 5.850421 5.772962 3.555286 1.086522 0.000000 11 H 4.436656 4.623711 2.359598 1.091473 1.781873 12 H 4.668664 4.975844 2.226542 1.092636 1.771769 11 12 11 H 0.000000 12 H 1.766947 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7104347 2.2705611 1.8323149 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9265416386 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.75D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001709 -0.014549 0.003574 Rot= 0.999997 0.002211 0.000176 0.000429 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563954147 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050275 -0.000260049 0.000360041 2 6 0.000028171 0.000253223 -0.000349177 3 8 0.000026316 0.000201684 -0.000366976 4 6 -0.000019830 -0.000219870 0.000321277 5 6 -0.000008086 0.000020233 0.000008208 6 1 0.000011268 -0.000002160 0.000004524 7 1 0.000003915 0.000001875 -0.000002486 8 1 -0.000031098 0.000007178 0.000010511 9 6 0.000015082 -0.000002209 0.000010047 10 1 0.000002737 -0.000002624 -0.000000060 11 1 0.000002189 0.000005678 0.000004474 12 1 0.000019613 -0.000002960 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366976 RMS 0.000141152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542617 RMS 0.000111838 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-06 DEPred=-2.16D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 1.8149D+00 1.4340D-01 Trust test= 1.26D+00 RLast= 4.78D-02 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00088 0.00251 0.02656 0.03178 0.03221 Eigenvalues --- 0.04648 0.05744 0.06386 0.10399 0.11044 Eigenvalues --- 0.12700 0.13094 0.14136 0.14397 0.19223 Eigenvalues --- 0.21163 0.22607 0.27517 0.33568 0.34260 Eigenvalues --- 0.34666 0.35031 0.35707 0.35829 0.36556 Eigenvalues --- 0.37822 0.47024 0.61741 0.951951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.61189205D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51658 -0.51658 Iteration 1 RMS(Cart)= 0.00956314 RMS(Int)= 0.00003582 Iteration 2 RMS(Cart)= 0.00005188 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26239 0.00000 0.00000 0.00001 0.00001 2.26240 R2 2.59430 -0.00002 -0.00009 0.00005 -0.00004 2.59426 R3 2.85266 -0.00001 0.00015 -0.00012 0.00003 2.85269 R4 2.60195 0.00000 -0.00013 -0.00002 -0.00015 2.60180 R5 2.50061 0.00001 0.00003 0.00001 0.00004 2.50065 R6 2.04381 0.00002 -0.00006 0.00000 -0.00006 2.04375 R7 2.04177 0.00001 -0.00003 0.00003 0.00000 2.04177 R8 2.04449 0.00000 -0.00001 0.00001 -0.00000 2.04448 R9 2.05323 -0.00000 0.00004 -0.00006 -0.00002 2.05321 R10 2.06259 0.00000 0.00003 0.00002 0.00005 2.06264 R11 2.06478 0.00000 -0.00006 0.00002 -0.00004 2.06474 A1 2.05591 0.00006 -0.00006 0.00007 0.00000 2.05591 A2 2.16262 0.00003 -0.00026 0.00014 -0.00012 2.16250 A3 2.06460 -0.00009 0.00033 -0.00022 0.00012 2.06472 A4 2.14789 -0.00012 0.00000 0.00030 0.00030 2.14820 A5 2.10244 0.00004 -0.00023 0.00020 -0.00002 2.10241 A6 2.03467 -0.00004 0.00034 -0.00015 0.00018 2.03485 A7 2.14538 -0.00000 -0.00003 -0.00005 -0.00008 2.14530 A8 2.08765 0.00001 -0.00012 0.00013 0.00001 2.08766 A9 2.12122 -0.00000 0.00003 0.00003 0.00006 2.12128 A10 2.07428 -0.00001 0.00009 -0.00016 -0.00007 2.07421 A11 1.88002 0.00000 -0.00038 0.00023 -0.00015 1.87988 A12 1.94672 0.00001 0.00011 -0.00017 -0.00006 1.94666 A13 1.93681 -0.00002 0.00037 -0.00016 0.00021 1.93702 A14 1.91628 0.00000 -0.00052 0.00023 -0.00028 1.91600 A15 1.89875 0.00001 0.00005 0.00022 0.00027 1.89902 A16 1.88490 -0.00000 0.00035 -0.00034 0.00002 1.88492 D1 3.03687 0.00054 -0.00000 0.00000 -0.00000 3.03687 D2 -0.11576 0.00034 0.00105 -0.00095 0.00010 -0.11566 D3 0.11289 -0.00011 -0.00142 -0.00254 -0.00396 0.10893 D4 2.21690 -0.00010 -0.00223 -0.00221 -0.00444 2.21246 D5 -1.96378 -0.00012 -0.00146 -0.00286 -0.00432 -1.96810 D6 -3.01693 0.00010 -0.00254 -0.00153 -0.00407 -3.02100 D7 -0.91292 0.00011 -0.00335 -0.00120 -0.00455 -0.91747 D8 1.18958 0.00010 -0.00258 -0.00185 -0.00443 1.18515 D9 2.90574 0.00001 0.01568 -0.00067 0.01500 2.92074 D10 -0.27483 0.00002 0.01791 -0.00073 0.01718 -0.25766 D11 3.10348 0.00001 0.00205 -0.00002 0.00203 3.10551 D12 -0.02940 0.00001 0.00163 0.00007 0.00170 -0.02770 D13 0.00342 -0.00000 -0.00033 0.00004 -0.00029 0.00313 D14 -3.12946 -0.00000 -0.00076 0.00014 -0.00062 -3.13008 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.031522 0.001800 NO RMS Displacement 0.009561 0.001200 NO Predicted change in Energy=-3.301539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.620703 -1.570327 0.358755 2 6 0 -0.072573 -0.741535 1.026567 3 8 0 1.294732 -0.805629 1.131481 4 6 0 2.045449 0.156302 1.769231 5 6 0 3.316461 -0.068756 2.060728 6 1 0 3.901983 0.707943 2.531144 7 1 0 3.790751 -1.013894 1.832124 8 1 0 1.551975 1.095702 1.978207 9 6 0 -0.796567 0.356106 1.768079 10 1 0 -1.863133 0.174255 1.668730 11 1 0 -0.521880 0.374790 2.824285 12 1 0 -0.564953 1.335043 1.341646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197211 0.000000 3 O 2.202444 1.372821 0.000000 4 C 3.475493 2.417370 1.376812 0.000000 5 C 4.544522 3.606615 2.343900 1.323289 0.000000 6 H 5.510397 4.490193 3.323810 2.081235 1.080458 7 H 4.684160 3.955802 2.600843 2.102235 1.081894 8 H 3.801428 2.630630 2.097183 1.081508 2.115699 9 C 2.393379 1.509577 2.475564 2.849031 4.145256 10 H 2.510623 2.111196 3.349764 3.909915 5.200087 11 H 3.141987 2.163296 2.749373 2.784250 3.938605 12 H 3.067630 2.157288 2.843427 2.895938 4.189642 6 7 8 9 10 6 H 0.000000 7 H 1.861645 0.000000 8 H 2.445125 3.079586 0.000000 9 C 4.773095 4.787952 2.471195 0.000000 10 H 5.853644 5.779688 3.550746 1.086509 0.000000 11 H 4.446064 4.638061 2.352963 1.091500 1.781707 12 H 4.664942 4.972950 2.223483 1.092616 1.771915 11 12 11 H 0.000000 12 H 1.766963 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7159242 2.2699051 1.8311039 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9192117142 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.68D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000479 -0.007770 0.001846 Rot= 0.999999 0.001168 0.000057 0.000190 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563954501 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000037668 -0.000266575 0.000368060 2 6 0.000035500 0.000265619 -0.000314242 3 8 0.000037359 0.000213175 -0.000408790 4 6 -0.000026246 -0.000210181 0.000357832 5 6 -0.000002645 0.000002095 -0.000000661 6 1 -0.000000325 -0.000000701 0.000001200 7 1 0.000000226 -0.000000365 -0.000000653 8 1 -0.000000103 -0.000001007 0.000002385 9 6 -0.000004101 0.000000435 -0.000006257 10 1 -0.000001213 -0.000000650 0.000002433 11 1 0.000000919 -0.000000316 -0.000000055 12 1 -0.000001704 -0.000001530 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408790 RMS 0.000145818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563943 RMS 0.000112532 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.54D-07 DEPred=-3.30D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.53D-02 DXMaxT set to 1.08D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00075 0.00257 0.02655 0.03140 0.03178 Eigenvalues --- 0.04642 0.05735 0.06387 0.10398 0.11044 Eigenvalues --- 0.12700 0.13096 0.14137 0.14383 0.19239 Eigenvalues --- 0.21156 0.22701 0.27845 0.33588 0.34259 Eigenvalues --- 0.34686 0.35032 0.35706 0.35843 0.36585 Eigenvalues --- 0.38042 0.48496 0.61743 0.951891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.73899496D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79422 0.36869 -0.16291 Iteration 1 RMS(Cart)= 0.00119839 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26240 -0.00000 -0.00000 0.00001 0.00000 2.26241 R2 2.59426 0.00000 -0.00002 0.00000 -0.00002 2.59424 R3 2.85269 -0.00000 0.00004 -0.00004 0.00000 2.85269 R4 2.60180 0.00000 -0.00001 -0.00001 -0.00002 2.60178 R5 2.50065 -0.00000 0.00000 -0.00000 0.00000 2.50065 R6 2.04375 -0.00000 -0.00001 -0.00000 -0.00001 2.04374 R7 2.04177 -0.00000 -0.00001 0.00001 -0.00000 2.04177 R8 2.04448 0.00000 -0.00000 0.00000 -0.00000 2.04448 R9 2.05321 0.00000 0.00002 -0.00001 0.00000 2.05321 R10 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06263 R11 2.06474 -0.00000 -0.00001 0.00001 -0.00000 2.06474 A1 2.05591 -0.00001 -0.00002 -0.00002 -0.00004 2.05587 A2 2.16250 -0.00001 -0.00006 0.00000 -0.00006 2.16245 A3 2.06472 0.00001 0.00008 0.00001 0.00009 2.06481 A4 2.14820 0.00002 -0.00006 0.00018 0.00012 2.14831 A5 2.10241 0.00000 -0.00007 0.00004 -0.00003 2.10239 A6 2.03485 0.00000 0.00007 -0.00002 0.00004 2.03489 A7 2.14530 -0.00000 0.00001 -0.00002 -0.00001 2.14530 A8 2.08766 0.00000 -0.00004 0.00003 -0.00001 2.08766 A9 2.12128 -0.00000 -0.00000 0.00001 0.00001 2.12129 A10 2.07421 -0.00000 0.00004 -0.00004 -0.00000 2.07421 A11 1.87988 0.00000 -0.00009 0.00006 -0.00003 1.87985 A12 1.94666 -0.00000 0.00005 0.00001 0.00006 1.94671 A13 1.93702 -0.00000 0.00007 -0.00010 -0.00002 1.93700 A14 1.91600 -0.00000 -0.00010 0.00006 -0.00004 1.91596 A15 1.89902 -0.00000 -0.00004 0.00003 -0.00001 1.89901 A16 1.88492 0.00000 0.00011 -0.00006 0.00004 1.88496 D1 3.03687 0.00056 -0.00000 0.00000 -0.00000 3.03687 D2 -0.11566 0.00036 0.00031 -0.00021 0.00010 -0.11556 D3 0.10893 -0.00011 0.00037 -0.00010 0.00027 0.10920 D4 2.21246 -0.00011 0.00021 0.00002 0.00023 2.21269 D5 -1.96810 -0.00011 0.00043 -0.00012 0.00031 -1.96779 D6 -3.02100 0.00011 0.00004 0.00012 0.00016 -3.02084 D7 -0.91747 0.00011 -0.00012 0.00024 0.00012 -0.91735 D8 1.18515 0.00011 0.00010 0.00010 0.00020 1.18535 D9 2.92074 0.00000 0.00186 0.00002 0.00188 2.92262 D10 -0.25766 0.00000 0.00211 0.00004 0.00216 -0.25550 D11 3.10551 0.00000 0.00023 0.00006 0.00029 3.10580 D12 -0.02770 0.00000 0.00016 0.00006 0.00022 -0.02748 D13 0.00313 -0.00000 -0.00004 0.00003 -0.00001 0.00311 D14 -3.13008 -0.00000 -0.00011 0.00003 -0.00008 -3.13016 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004423 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.174794D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.620566 -1.570552 0.359116 2 6 0 -0.072587 -0.741649 1.026917 3 8 0 1.294652 -0.805983 1.132416 4 6 0 2.045427 0.155899 1.770151 5 6 0 3.316842 -0.068684 2.060252 6 1 0 3.902320 0.707896 2.530920 7 1 0 3.791486 -1.013317 1.830308 8 1 0 1.551582 1.094780 1.980547 9 6 0 -0.796782 0.356392 1.767641 10 1 0 -1.863318 0.174522 1.667989 11 1 0 -0.522531 0.375601 2.823949 12 1 0 -0.564983 1.335095 1.340770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197213 0.000000 3 O 2.202412 1.372811 0.000000 4 C 3.475510 2.417430 1.376802 0.000000 5 C 4.544520 3.606784 2.343874 1.323289 0.000000 6 H 5.510405 4.490333 3.323789 2.081231 1.080457 7 H 4.684135 3.956046 2.600812 2.102239 1.081894 8 H 3.801482 2.630552 2.097198 1.081502 2.115690 9 C 2.393347 1.509578 2.475625 2.849272 4.145867 10 H 2.510550 2.111175 3.349776 3.910123 5.200680 11 H 3.142057 2.163336 2.749469 2.784451 3.939722 12 H 3.067494 2.157272 2.843566 2.896396 4.190086 6 7 8 9 10 6 H 0.000000 7 H 1.861644 0.000000 8 H 2.445109 3.079581 0.000000 9 C 4.773647 4.788761 2.470902 0.000000 10 H 5.854205 5.780494 3.550508 1.086511 0.000000 11 H 4.446976 4.639738 2.351699 1.091498 1.781680 12 H 4.665472 4.973280 2.224166 1.092615 1.771912 11 12 11 H 0.000000 12 H 1.766989 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7165669 2.2697642 1.8309136 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9171042492 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.67D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000180 -0.000725 0.000214 Rot= 1.000000 0.000116 0.000019 0.000026 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563954511 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000039736 -0.000270473 0.000370156 2 6 0.000033800 0.000265885 -0.000321827 3 8 0.000041419 0.000215031 -0.000411106 4 6 -0.000033917 -0.000211401 0.000361477 5 6 -0.000000251 0.000001636 0.000000372 6 1 -0.000000266 -0.000000136 0.000000309 7 1 -0.000000260 -0.000000467 -0.000000397 8 1 -0.000002132 0.000000962 0.000000635 9 6 -0.000001823 -0.000001594 -0.000000847 10 1 0.000000094 -0.000000124 0.000000895 11 1 0.000000541 0.000000873 0.000000054 12 1 0.000002531 -0.000000193 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411106 RMS 0.000147258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564094 RMS 0.000112486 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.60D-09 DEPred=-1.17D-08 R= 8.17D-01 Trust test= 8.17D-01 RLast= 2.94D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00072 0.00325 0.02655 0.03172 0.03189 Eigenvalues --- 0.04628 0.05753 0.06387 0.10395 0.11047 Eigenvalues --- 0.12699 0.13095 0.14157 0.14394 0.19296 Eigenvalues --- 0.21201 0.22739 0.28082 0.33615 0.34259 Eigenvalues --- 0.34706 0.35032 0.35706 0.35852 0.36603 Eigenvalues --- 0.38349 0.49958 0.61739 0.951861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.89535457D-10. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.99472 0.05431 -0.04903 0.00000 Iteration 1 RMS(Cart)= 0.00046241 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26241 -0.00000 0.00000 -0.00000 -0.00000 2.26240 R2 2.59424 0.00000 -0.00000 0.00001 0.00000 2.59424 R3 2.85269 -0.00000 0.00000 -0.00001 -0.00000 2.85269 R4 2.60178 0.00000 -0.00001 0.00000 -0.00000 2.60178 R5 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R6 2.04374 0.00000 -0.00000 0.00000 -0.00000 2.04374 R7 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R8 2.04448 0.00000 -0.00000 0.00000 0.00000 2.04448 R9 2.05321 -0.00000 -0.00000 -0.00000 -0.00000 2.05321 R10 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R11 2.06474 0.00000 -0.00000 0.00000 -0.00000 2.06474 A1 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 A2 2.16245 -0.00000 -0.00001 0.00001 0.00000 2.16245 A3 2.06481 -0.00000 0.00001 0.00000 0.00001 2.06482 A4 2.14831 -0.00000 0.00001 0.00001 0.00002 2.14834 A5 2.10239 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A6 2.03489 -0.00000 0.00001 -0.00000 0.00001 2.03490 A7 2.14530 0.00000 -0.00000 0.00000 0.00000 2.14530 A8 2.08766 0.00000 0.00000 -0.00000 -0.00000 2.08766 A9 2.12129 -0.00000 0.00000 -0.00001 -0.00000 2.12129 A10 2.07421 0.00000 -0.00000 0.00001 0.00000 2.07421 A11 1.87985 0.00000 -0.00001 0.00001 0.00001 1.87985 A12 1.94671 0.00000 -0.00000 -0.00000 -0.00001 1.94671 A13 1.93700 -0.00000 0.00001 -0.00001 0.00000 1.93700 A14 1.91596 -0.00000 -0.00001 0.00000 -0.00001 1.91594 A15 1.89901 0.00000 0.00001 0.00001 0.00002 1.89904 A16 1.88496 -0.00000 0.00000 -0.00001 -0.00001 1.88495 D1 3.03687 0.00056 -0.00000 0.00000 0.00000 3.03687 D2 -0.11556 0.00036 0.00000 0.00000 0.00001 -0.11555 D3 0.10920 -0.00011 -0.00020 0.00001 -0.00019 0.10901 D4 2.21269 -0.00011 -0.00022 0.00001 -0.00021 2.21248 D5 -1.96779 -0.00011 -0.00021 -0.00001 -0.00022 -1.96802 D6 -3.02084 0.00011 -0.00020 0.00000 -0.00020 -3.02104 D7 -0.91735 0.00011 -0.00022 0.00001 -0.00022 -0.91757 D8 1.18535 0.00011 -0.00022 -0.00001 -0.00023 1.18512 D9 2.92262 -0.00000 0.00073 -0.00001 0.00072 2.92334 D10 -0.25550 0.00000 0.00083 0.00001 0.00084 -0.25466 D11 3.10580 0.00000 0.00010 0.00002 0.00012 3.10591 D12 -0.02748 0.00000 0.00008 0.00001 0.00009 -0.02739 D13 0.00311 -0.00000 -0.00001 0.00000 -0.00001 0.00310 D14 -3.13016 -0.00000 -0.00003 -0.00001 -0.00004 -3.13020 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-8.363683D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3728 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3768 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3233 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0815 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.7928 -DE/DX = 0.0 ! ! A2 A(1,2,9) 123.8991 -DE/DX = 0.0 ! ! A3 A(3,2,9) 118.305 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.0893 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.4578 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.5907 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9164 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.614 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5409 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8434 -DE/DX = 0.0 ! ! A11 A(2,9,10) 107.7072 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.5385 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.9817 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.7762 -DE/DX = 0.0 ! ! A15 A(10,9,12) 108.8054 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0004 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 174.0 -DE/DX = 0.0006 ! ! D2 D(9,2,3,4) -6.621 -DE/DX = 0.0004 ! ! D3 D(1,2,9,10) 6.2569 -DE/DX = -0.0001 ! ! D4 D(1,2,9,11) 126.7778 -DE/DX = -0.0001 ! ! D5 D(1,2,9,12) -112.7463 -DE/DX = -0.0001 ! ! D6 D(3,2,9,10) -173.0813 -DE/DX = 0.0001 ! ! D7 D(3,2,9,11) -52.5603 -DE/DX = 0.0001 ! ! D8 D(3,2,9,12) 67.9156 -DE/DX = 0.0001 ! ! D9 D(2,3,4,5) 167.4538 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -14.6389 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 177.949 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.5742 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.1784 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.3449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02671691 RMS(Int)= 0.01017454 Iteration 2 RMS(Cart)= 0.00045754 RMS(Int)= 0.01016671 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.01016671 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016671 Iteration 1 RMS(Cart)= 0.01032161 RMS(Int)= 0.00392725 Iteration 2 RMS(Cart)= 0.00398710 RMS(Int)= 0.00436770 Iteration 3 RMS(Cart)= 0.00153943 RMS(Int)= 0.00473763 Iteration 4 RMS(Cart)= 0.00059431 RMS(Int)= 0.00490279 Iteration 5 RMS(Cart)= 0.00022943 RMS(Int)= 0.00496946 Iteration 6 RMS(Cart)= 0.00008857 RMS(Int)= 0.00499561 Iteration 7 RMS(Cart)= 0.00003419 RMS(Int)= 0.00500576 Iteration 8 RMS(Cart)= 0.00001320 RMS(Int)= 0.00500969 Iteration 9 RMS(Cart)= 0.00000510 RMS(Int)= 0.00501121 Iteration 10 RMS(Cart)= 0.00000197 RMS(Int)= 0.00501180 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00501202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.622946 -1.600782 0.400767 2 6 0 -0.070476 -0.735554 1.016998 3 8 0 1.298284 -0.787464 1.108867 4 6 0 2.041996 0.150007 1.789886 5 6 0 3.318661 -0.072388 2.057831 6 1 0 3.898035 0.686459 2.563764 7 1 0 3.803517 -0.997442 1.775171 8 1 0 1.537837 1.070061 2.052907 9 6 0 -0.795450 0.367127 1.750026 10 1 0 -1.860734 0.164203 1.682236 11 1 0 -0.494860 0.416541 2.798208 12 1 0 -0.592321 1.339231 1.294314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197323 0.000000 3 O 2.203184 1.372821 0.000000 4 C 3.478050 2.417460 1.376861 0.000000 5 C 4.540717 3.606850 2.343883 1.323301 0.000000 6 H 5.509020 4.490399 3.323835 2.081237 1.080505 7 H 4.674032 3.956164 2.600816 2.102335 1.081992 8 H 3.812080 2.630594 2.097378 1.081598 2.115785 9 C 2.392263 1.509578 2.475457 2.846020 4.148955 10 H 2.507878 2.111191 3.348704 3.904240 5.198382 11 H 3.135876 2.163362 2.742055 2.742880 3.915373 12 H 3.072953 2.157304 2.851598 2.932486 4.227459 6 7 8 9 10 6 H 0.000000 7 H 1.861810 0.000000 8 H 2.445130 3.079775 0.000000 9 C 4.774196 4.797206 2.455623 0.000000 10 H 5.849210 5.782888 3.536702 1.086555 0.000000 11 H 4.407419 4.639180 2.261508 1.091550 1.781764 12 H 4.711785 5.001466 2.277167 1.092667 1.772017 11 12 11 H 0.000000 12 H 1.767075 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7116501 2.2718309 1.8301664 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9311767569 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.49D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000732 -0.027270 -0.003081 Rot= 0.999988 0.004972 -0.000343 0.000229 Ang= 0.57 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563829452 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000582773 0.001362755 -0.002131936 2 6 -0.000586652 -0.003310150 0.005292478 3 8 -0.000087341 0.000362947 -0.000949120 4 6 0.000157440 0.000688256 -0.000811460 5 6 0.000003228 -0.000121707 -0.000076799 6 1 -0.000070567 -0.000087889 0.000129168 7 1 -0.000013780 0.000082222 -0.000026664 8 1 0.000197531 -0.000078683 -0.000058789 9 6 -0.000040454 0.001123866 -0.001324354 10 1 0.000074356 -0.000020376 -0.000049394 11 1 -0.000372288 -0.000256532 -0.000168587 12 1 0.000155754 0.000255290 0.000175456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292478 RMS 0.001198808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046753 RMS 0.000626186 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00072 0.00325 0.02656 0.03173 0.03187 Eigenvalues --- 0.04628 0.05753 0.06387 0.10395 0.11046 Eigenvalues --- 0.12700 0.13094 0.14155 0.14398 0.19302 Eigenvalues --- 0.21205 0.22741 0.28082 0.33614 0.34267 Eigenvalues --- 0.34707 0.35032 0.35706 0.35854 0.36615 Eigenvalues --- 0.38348 0.49961 0.61740 0.951861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.89349021D-04 EMin= 7.23650319D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07012334 RMS(Int)= 0.00225020 Iteration 2 RMS(Cart)= 0.00278148 RMS(Int)= 0.00008643 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00008636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008636 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26261 -0.00016 0.00000 0.00019 0.00019 2.26281 R2 2.59426 0.00003 0.00000 -0.00092 -0.00092 2.59334 R3 2.85269 0.00023 0.00000 -0.00026 -0.00026 2.85243 R4 2.60189 0.00006 0.00000 -0.00087 -0.00087 2.60102 R5 2.50068 -0.00005 0.00000 0.00017 0.00017 2.50085 R6 2.04392 -0.00017 0.00000 -0.00091 -0.00091 2.04301 R7 2.04186 -0.00004 0.00000 -0.00014 -0.00014 2.04172 R8 2.04467 -0.00007 0.00000 -0.00027 -0.00027 2.04440 R9 2.05329 -0.00007 0.00000 -0.00033 -0.00033 2.05296 R10 2.06273 -0.00028 0.00000 0.00046 0.00046 2.06319 R11 2.06484 0.00018 0.00000 -0.00053 -0.00053 2.06431 A1 2.05689 -0.00091 0.00000 -0.00295 -0.00327 2.05362 A2 2.16057 0.00008 0.00000 0.00020 -0.00011 2.16046 A3 2.06457 0.00093 0.00000 0.00484 0.00452 2.06910 A4 2.14827 0.00088 0.00000 0.00736 0.00736 2.15563 A5 2.10231 -0.00023 0.00000 -0.00216 -0.00219 2.10012 A6 2.03497 0.00024 0.00000 0.00315 0.00313 2.03810 A7 2.14530 0.00000 0.00000 -0.00057 -0.00060 2.14470 A8 2.08758 -0.00001 0.00000 -0.00032 -0.00032 2.08726 A9 2.12129 0.00001 0.00000 0.00023 0.00023 2.12152 A10 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A11 1.87982 -0.00015 0.00000 -0.00103 -0.00104 1.87878 A12 1.94669 -0.00005 0.00000 -0.00238 -0.00239 1.94431 A13 1.93699 0.00029 0.00000 0.00363 0.00362 1.94061 A14 1.91596 -0.00011 0.00000 -0.00511 -0.00512 1.91084 A15 1.89905 0.00004 0.00000 0.00477 0.00476 1.90381 A16 1.88496 -0.00003 0.00000 0.00022 0.00022 1.88519 D1 3.14159 -0.00205 0.00000 0.00000 0.00000 -3.14159 D2 -0.04963 0.00021 0.00000 0.04502 0.04498 -0.00466 D3 0.08838 0.00110 0.00000 -0.04953 -0.04951 0.03887 D4 2.19185 0.00084 0.00000 -0.05793 -0.05791 2.13394 D5 -1.98865 0.00097 0.00000 -0.05679 -0.05678 -2.04542 D6 -3.00040 -0.00127 0.00000 -0.09734 -0.09736 -3.09776 D7 -0.89693 -0.00153 0.00000 -0.10575 -0.10576 -1.00269 D8 1.20575 -0.00140 0.00000 -0.10460 -0.10462 1.10113 D9 2.92333 -0.00018 0.00000 0.06129 0.06128 2.98461 D10 -0.25467 -0.00007 0.00000 0.07360 0.07361 -0.18106 D11 3.10591 0.00021 0.00000 0.01312 0.01312 3.11903 D12 -0.02739 0.00011 0.00000 0.00947 0.00947 -0.01792 D13 0.00310 0.00008 0.00000 -0.00007 -0.00007 0.00303 D14 -3.13020 -0.00002 0.00000 -0.00372 -0.00372 -3.13392 Item Value Threshold Converged? Maximum Force 0.001495 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.181849 0.001800 NO RMS Displacement 0.070137 0.001200 NO Predicted change in Energy=-1.522758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.619190 -1.627257 0.441135 2 6 0 -0.074107 -0.755883 1.055481 3 8 0 1.294301 -0.801895 1.148490 4 6 0 2.041953 0.135739 1.824020 5 6 0 3.335007 -0.060215 2.026461 6 1 0 3.914859 0.693179 2.539781 7 1 0 3.831579 -0.958941 1.685711 8 1 0 1.525601 1.028249 2.149004 9 6 0 -0.805502 0.377630 1.732693 10 1 0 -1.869886 0.217025 1.586005 11 1 0 -0.586189 0.410959 2.801713 12 1 0 -0.526885 1.341410 1.300482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197426 0.000000 3 O 2.200686 1.372337 0.000000 4 C 3.478823 2.421436 1.376402 0.000000 5 C 4.539223 3.612313 2.342093 1.323393 0.000000 6 H 5.508751 4.496084 3.322388 2.081065 1.080430 7 H 4.669578 3.961414 2.598278 2.102430 1.081851 8 H 3.816891 2.634006 2.098561 1.081114 2.115117 9 C 2.392155 1.509439 2.478255 2.859170 4.173946 10 H 2.505263 2.110173 3.352865 3.919917 5.230849 11 H 3.118933 2.161730 2.782159 2.817581 4.024773 12 H 3.091921 2.159553 2.816660 2.885595 4.172026 6 7 8 9 10 6 H 0.000000 7 H 1.861685 0.000000 8 H 2.444081 3.079139 0.000000 9 C 4.799247 4.826091 2.455742 0.000000 10 H 5.882151 5.822331 3.536155 1.086381 0.000000 11 H 4.517488 4.758021 2.294937 1.091793 1.778605 12 H 4.656732 4.943300 2.242935 1.092385 1.774660 11 12 11 H 0.000000 12 H 1.767186 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7286412 2.2660920 1.8228227 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8297217461 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.13D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.004664 -0.060825 0.018209 Rot= 0.999959 0.009013 -0.001047 0.000257 Ang= 1.04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563980400 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003369 0.000173858 -0.000212611 2 6 -0.000063921 -0.000257368 0.000152216 3 8 0.000018721 -0.000252456 0.000193262 4 6 0.000006847 0.000110721 -0.000275167 5 6 0.000002214 0.000057408 0.000022182 6 1 0.000004681 0.000002204 0.000003849 7 1 -0.000010745 -0.000005640 -0.000004325 8 1 -0.000199187 0.000064838 0.000060803 9 6 0.000217413 0.000125633 0.000013639 10 1 -0.000018147 -0.000006829 0.000001546 11 1 -0.000010783 -0.000010589 0.000025818 12 1 0.000056277 -0.000001782 0.000018788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275167 RMS 0.000115230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955911 RMS 0.000206803 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.51D-04 DEPred=-1.52D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.8149D+00 6.8596D-01 Trust test= 9.91D-01 RLast= 2.29D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00329 0.02654 0.03147 0.03180 Eigenvalues --- 0.04626 0.05752 0.06371 0.10395 0.11047 Eigenvalues --- 0.12700 0.13101 0.14153 0.14382 0.19302 Eigenvalues --- 0.21204 0.22813 0.28259 0.33605 0.34256 Eigenvalues --- 0.34720 0.35032 0.35705 0.35859 0.36628 Eigenvalues --- 0.38607 0.51235 0.61743 0.951811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13789498D-05 EMin= 7.00743050D-04 Quartic linear search produced a step of 0.04460. Iteration 1 RMS(Cart)= 0.03954687 RMS(Int)= 0.00061615 Iteration 2 RMS(Cart)= 0.00088644 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000553 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26281 -0.00002 0.00001 -0.00004 -0.00003 2.26277 R2 2.59334 -0.00018 -0.00004 -0.00001 -0.00005 2.59329 R3 2.85243 -0.00001 -0.00001 0.00029 0.00027 2.85270 R4 2.60102 -0.00005 -0.00004 -0.00037 -0.00041 2.60062 R5 2.50085 -0.00001 0.00001 0.00008 0.00009 2.50094 R6 2.04301 0.00017 -0.00004 -0.00005 -0.00009 2.04292 R7 2.04172 0.00001 -0.00001 -0.00006 -0.00007 2.04165 R8 2.04440 0.00000 -0.00001 0.00000 -0.00001 2.04439 R9 2.05296 0.00002 -0.00001 0.00003 0.00001 2.05298 R10 2.06319 0.00002 0.00002 0.00022 0.00024 2.06343 R11 2.06431 0.00001 -0.00002 -0.00022 -0.00025 2.06406 A1 2.05362 0.00033 -0.00015 0.00013 -0.00003 2.05359 A2 2.16046 0.00025 -0.00001 -0.00015 -0.00017 2.16029 A3 2.06910 -0.00058 0.00020 0.00002 0.00020 2.06930 A4 2.15563 -0.00096 0.00033 -0.00039 -0.00006 2.15557 A5 2.10012 0.00015 -0.00010 -0.00011 -0.00022 2.09990 A6 2.03810 -0.00020 0.00014 0.00030 0.00043 2.03853 A7 2.14470 0.00005 -0.00003 0.00000 -0.00004 2.14466 A8 2.08726 0.00001 -0.00001 -0.00017 -0.00018 2.08708 A9 2.12152 -0.00002 0.00001 0.00003 0.00004 2.12156 A10 2.07439 0.00001 0.00000 0.00015 0.00015 2.07454 A11 1.87878 0.00001 -0.00005 -0.00051 -0.00056 1.87823 A12 1.94431 -0.00000 -0.00011 -0.00058 -0.00069 1.94362 A13 1.94061 -0.00003 0.00016 0.00125 0.00141 1.94202 A14 1.91084 -0.00001 -0.00023 -0.00143 -0.00166 1.90918 A15 1.90381 0.00003 0.00021 0.00105 0.00126 1.90507 A16 1.88519 0.00000 0.00001 0.00022 0.00023 1.88541 D1 -3.14159 -0.00034 0.00000 0.00000 -0.00000 -3.14159 D2 -0.00466 -0.00018 0.00201 0.00015 0.00215 -0.00251 D3 0.03887 0.00007 -0.00221 -0.01567 -0.01788 0.02099 D4 2.13394 0.00007 -0.00258 -0.01810 -0.02068 2.11326 D5 -2.04542 0.00005 -0.00253 -0.01736 -0.01989 -2.06531 D6 -3.09776 -0.00010 -0.00434 -0.01583 -0.02017 -3.11793 D7 -1.00269 -0.00010 -0.00472 -0.01825 -0.02297 -1.02566 D8 1.10113 -0.00012 -0.00467 -0.01751 -0.02218 1.07895 D9 2.98461 0.00005 0.00273 0.05801 0.06074 3.04535 D10 -0.18106 0.00009 0.00328 0.06662 0.06990 -0.11116 D11 3.11903 0.00002 0.00059 0.00796 0.00854 3.12758 D12 -0.01792 0.00002 0.00042 0.00622 0.00664 -0.01128 D13 0.00303 -0.00002 -0.00000 -0.00120 -0.00120 0.00183 D14 -3.13392 -0.00002 -0.00017 -0.00294 -0.00311 -3.13702 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.125456 0.001800 NO RMS Displacement 0.039562 0.001200 NO Predicted change in Energy=-6.032825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.621179 -1.638762 0.459555 2 6 0 -0.075931 -0.763795 1.068591 3 8 0 1.290862 -0.819812 1.178028 4 6 0 2.038356 0.120453 1.849625 5 6 0 3.340805 -0.051458 2.009512 6 1 0 3.918419 0.700509 2.527350 7 1 0 3.846678 -0.929587 1.630866 8 1 0 1.512009 0.991017 2.215393 9 6 0 -0.805606 0.386130 1.719815 10 1 0 -1.868183 0.242361 1.545173 11 1 0 -0.616214 0.419727 2.794661 12 1 0 -0.498473 1.343216 1.292409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197409 0.000000 3 O 2.200632 1.372311 0.000000 4 C 3.478542 2.421181 1.376186 0.000000 5 C 4.540838 3.614808 2.341794 1.323439 0.000000 6 H 5.509620 4.497443 3.322063 2.080965 1.080393 7 H 4.672969 3.966169 2.597943 2.102490 1.081846 8 H 3.814340 2.629842 2.098603 1.081068 2.115096 9 C 2.392166 1.509585 2.478509 2.859293 4.179489 10 H 2.504438 2.109893 3.352995 3.920281 5.237890 11 H 3.112896 2.161469 2.790501 2.833620 4.061584 12 H 3.098531 2.160586 2.809536 2.870738 4.147216 6 7 8 9 10 6 H 0.000000 7 H 1.861731 0.000000 8 H 2.443874 3.079134 0.000000 9 C 4.802849 4.835573 2.445982 0.000000 10 H 5.887218 5.834419 3.526384 1.086388 0.000000 11 H 4.551174 4.805462 2.278433 1.091921 1.777669 12 H 4.631100 4.915335 2.240085 1.092255 1.775353 11 12 11 H 0.000000 12 H 1.767331 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7421878 2.2649811 1.8205734 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8227080216 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.94D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000235 -0.033997 0.007730 Rot= 0.999987 0.005048 0.000104 0.000795 Ang= 0.59 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563988895 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000028712 0.000076515 -0.000123380 2 6 -0.000001715 -0.000089115 0.000050961 3 8 -0.000058997 -0.000151282 0.000140278 4 6 0.000074303 0.000072642 -0.000165449 5 6 -0.000013884 0.000040491 0.000026382 6 1 0.000019053 0.000005519 0.000009526 7 1 -0.000002559 0.000003585 -0.000004513 8 1 -0.000114146 0.000023758 0.000034624 9 6 0.000105400 0.000041037 0.000008298 10 1 -0.000016967 0.000000568 0.000009128 11 1 0.000009763 -0.000006052 0.000013414 12 1 0.000028461 -0.000017665 0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165449 RMS 0.000064371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478438 RMS 0.000110237 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.49D-06 DEPred=-6.03D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.8149D+00 3.1870D-01 Trust test= 1.41D+00 RLast= 1.06D-01 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00045 0.00345 0.02653 0.03178 0.03212 Eigenvalues --- 0.04621 0.05760 0.06362 0.10388 0.11052 Eigenvalues --- 0.12698 0.13086 0.14146 0.14397 0.19219 Eigenvalues --- 0.21216 0.22127 0.27391 0.33566 0.34252 Eigenvalues --- 0.34668 0.35025 0.35704 0.35852 0.36591 Eigenvalues --- 0.37529 0.46798 0.61735 0.952091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.15580627D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86163 -0.86163 Iteration 1 RMS(Cart)= 0.03513957 RMS(Int)= 0.00049263 Iteration 2 RMS(Cart)= 0.00071539 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000604 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26277 0.00002 -0.00003 0.00006 0.00004 2.26281 R2 2.59329 -0.00009 -0.00004 -0.00009 -0.00013 2.59316 R3 2.85270 -0.00003 0.00024 -0.00010 0.00014 2.85284 R4 2.60062 0.00003 -0.00035 0.00024 -0.00012 2.60050 R5 2.50094 0.00000 0.00007 -0.00002 0.00005 2.50099 R6 2.04292 0.00009 -0.00008 0.00002 -0.00005 2.04287 R7 2.04165 0.00002 -0.00006 0.00008 0.00002 2.04167 R8 2.04439 -0.00000 -0.00001 -0.00001 -0.00002 2.04438 R9 2.05298 0.00001 0.00001 0.00003 0.00004 2.05302 R10 2.06343 0.00001 0.00021 -0.00004 0.00017 2.06361 R11 2.06406 -0.00001 -0.00021 -0.00000 -0.00022 2.06385 A1 2.05359 0.00020 -0.00002 0.00020 0.00018 2.05377 A2 2.16029 0.00012 -0.00015 -0.00005 -0.00019 2.16010 A3 2.06930 -0.00032 0.00018 -0.00015 0.00002 2.06932 A4 2.15557 -0.00048 -0.00006 -0.00008 -0.00013 2.15544 A5 2.09990 0.00013 -0.00019 0.00039 0.00017 2.10007 A6 2.03853 -0.00014 0.00037 -0.00043 -0.00009 2.03844 A7 2.14466 0.00001 -0.00003 0.00006 -0.00000 2.14466 A8 2.08708 0.00002 -0.00016 0.00016 0.00000 2.08708 A9 2.12156 -0.00001 0.00003 0.00005 0.00008 2.12164 A10 2.07454 -0.00001 0.00013 -0.00021 -0.00008 2.07447 A11 1.87823 0.00003 -0.00048 0.00025 -0.00023 1.87800 A12 1.94362 -0.00001 -0.00059 0.00018 -0.00042 1.94320 A13 1.94202 -0.00004 0.00121 -0.00054 0.00067 1.94269 A14 1.90918 -0.00000 -0.00143 0.00008 -0.00135 1.90782 A15 1.90507 0.00002 0.00108 -0.00006 0.00102 1.90609 A16 1.88541 0.00001 0.00020 0.00010 0.00029 1.88571 D1 -3.14159 -0.00018 -0.00000 0.00000 -0.00000 -3.14159 D2 -0.00251 -0.00011 0.00185 -0.00045 0.00140 -0.00111 D3 0.02099 0.00004 -0.01540 0.00302 -0.01239 0.00861 D4 2.11326 0.00004 -0.01782 0.00338 -0.01443 2.09883 D5 -2.06531 0.00002 -0.01714 0.00325 -0.01389 -2.07920 D6 -3.11793 -0.00004 -0.01738 0.00350 -0.01388 -3.13181 D7 -1.02566 -0.00003 -0.01979 0.00386 -0.01593 -1.04158 D8 1.07895 -0.00005 -0.01911 0.00373 -0.01538 1.06357 D9 3.04535 0.00003 0.05233 0.00290 0.05523 3.10058 D10 -0.11116 0.00005 0.06023 0.00355 0.06378 -0.04738 D11 3.12758 0.00001 0.00736 0.00063 0.00800 3.13558 D12 -0.01128 0.00002 0.00572 0.00076 0.00648 -0.00480 D13 0.00183 -0.00001 -0.00104 -0.00005 -0.00109 0.00074 D14 -3.13702 -0.00001 -0.00268 0.00007 -0.00260 -3.13963 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.114295 0.001800 NO RMS Displacement 0.035155 0.001200 NO Predicted change in Energy=-2.599944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.623407 -1.648244 0.475120 2 6 0 -0.077502 -0.770572 1.079696 3 8 0 1.287486 -0.836053 1.204455 4 6 0 2.035097 0.106184 1.873027 5 6 0 3.344452 -0.043202 1.994823 6 1 0 3.920502 0.706753 2.517323 7 1 0 3.857329 -0.901395 1.581503 8 1 0 1.501330 0.955567 2.275875 9 6 0 -0.804725 0.393657 1.708017 10 1 0 -1.865232 0.263262 1.511530 11 1 0 -0.639149 0.430111 2.786788 12 1 0 -0.474641 1.343932 1.282819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197428 0.000000 3 O 2.200704 1.372241 0.000000 4 C 3.478478 2.420981 1.376125 0.000000 5 C 4.541978 3.616116 2.341880 1.323465 0.000000 6 H 5.510328 4.498144 3.322145 2.080998 1.080403 7 H 4.675347 3.968856 2.598177 2.102553 1.081837 8 H 3.812749 2.627377 2.098469 1.081039 2.115095 9 C 2.392126 1.509658 2.478529 2.859101 4.181957 10 H 2.504022 2.109803 3.352972 3.920194 5.241020 11 H 3.108636 2.161307 2.796225 2.844553 4.089047 12 H 3.102841 2.161042 2.804205 2.859921 4.125113 6 7 8 9 10 6 H 0.000000 7 H 1.861690 0.000000 8 H 2.443891 3.079154 0.000000 9 C 4.804245 4.840238 2.440511 0.000000 10 H 5.889229 5.840293 3.520972 1.086409 0.000000 11 H 4.575976 4.841894 2.262473 1.092013 1.776908 12 H 4.609477 4.888421 2.245317 1.092141 1.775922 11 12 11 H 0.000000 12 H 1.767500 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7497010 2.2643468 1.8194462 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8192062276 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.84D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000380 -0.029596 0.006503 Rot= 0.999990 0.004389 0.000174 0.000741 Ang= 0.51 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563992298 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000007618 0.000036366 -0.000048508 2 6 -0.000040048 -0.000025060 0.000021105 3 8 -0.000017142 -0.000085286 0.000049924 4 6 0.000061520 0.000045463 -0.000060123 5 6 -0.000018256 0.000021214 0.000009410 6 1 0.000001695 0.000001499 0.000003622 7 1 -0.000003356 -0.000003130 -0.000003822 8 1 -0.000048620 0.000016812 0.000019168 9 6 0.000020452 -0.000008056 -0.000004031 10 1 -0.000004343 0.000002008 0.000005868 11 1 0.000015611 0.000004129 0.000003860 12 1 0.000024870 -0.000005959 0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085286 RMS 0.000029522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194854 RMS 0.000046078 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.40D-06 DEPred=-2.60D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 1.8149D+00 2.7619D-01 Trust test= 1.31D+00 RLast= 9.21D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00033 0.00336 0.02653 0.03160 0.03184 Eigenvalues --- 0.04620 0.05773 0.06354 0.10378 0.11045 Eigenvalues --- 0.12699 0.13078 0.14137 0.14370 0.19034 Eigenvalues --- 0.21075 0.21517 0.26903 0.33509 0.34228 Eigenvalues --- 0.34568 0.35020 0.35702 0.35821 0.36189 Eigenvalues --- 0.36840 0.45620 0.61730 0.952051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.05894484D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59586 -0.63908 0.04321 Iteration 1 RMS(Cart)= 0.01925527 RMS(Int)= 0.00014831 Iteration 2 RMS(Cart)= 0.00021520 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26281 -0.00001 0.00002 -0.00004 -0.00001 2.26280 R2 2.59316 -0.00002 -0.00008 0.00014 0.00006 2.59322 R3 2.85284 -0.00003 0.00007 -0.00010 -0.00003 2.85281 R4 2.60050 0.00004 -0.00005 0.00013 0.00008 2.60058 R5 2.50099 -0.00002 0.00003 -0.00006 -0.00003 2.50095 R6 2.04287 0.00004 -0.00003 0.00005 0.00002 2.04289 R7 2.04167 0.00000 0.00002 -0.00001 0.00000 2.04167 R8 2.04438 0.00000 -0.00001 0.00002 0.00001 2.04438 R9 2.05302 0.00000 0.00002 -0.00002 0.00000 2.05302 R10 2.06361 0.00001 0.00009 -0.00000 0.00009 2.06370 R11 2.06385 0.00000 -0.00012 0.00003 -0.00009 2.06376 A1 2.05377 0.00007 0.00011 -0.00004 0.00007 2.05384 A2 2.16010 0.00007 -0.00011 0.00019 0.00008 2.16017 A3 2.06932 -0.00014 0.00000 -0.00015 -0.00015 2.06917 A4 2.15544 -0.00019 -0.00008 -0.00016 -0.00024 2.15520 A5 2.10007 0.00004 0.00011 -0.00004 0.00007 2.10013 A6 2.03844 -0.00005 -0.00007 -0.00002 -0.00010 2.03834 A7 2.14466 0.00001 0.00000 0.00006 0.00005 2.14471 A8 2.08708 0.00000 0.00001 -0.00000 0.00000 2.08708 A9 2.12164 -0.00001 0.00005 -0.00006 -0.00002 2.12162 A10 2.07447 0.00000 -0.00005 0.00007 0.00001 2.07448 A11 1.87800 0.00002 -0.00011 0.00022 0.00011 1.87811 A12 1.94320 -0.00001 -0.00022 -0.00006 -0.00028 1.94292 A13 1.94269 -0.00003 0.00034 -0.00019 0.00015 1.94284 A14 1.90782 0.00000 -0.00074 0.00013 -0.00060 1.90722 A15 1.90609 0.00001 0.00055 0.00011 0.00067 1.90676 A16 1.88571 -0.00000 0.00016 -0.00020 -0.00004 1.88567 D1 -3.14159 -0.00007 -0.00000 0.00000 -0.00000 3.14159 D2 -0.00111 -0.00005 0.00074 0.00003 0.00077 -0.00034 D3 0.00861 0.00001 -0.00661 -0.00001 -0.00662 0.00199 D4 2.09883 0.00003 -0.00771 0.00026 -0.00745 2.09138 D5 -2.07920 0.00000 -0.00741 -0.00018 -0.00759 -2.08679 D6 -3.13181 -0.00001 -0.00740 -0.00004 -0.00744 -3.13924 D7 -1.04158 -0.00000 -0.00850 0.00023 -0.00827 -1.04985 D8 1.06357 -0.00003 -0.00821 -0.00020 -0.00841 1.05516 D9 3.10058 0.00001 0.03029 0.00000 0.03029 3.13087 D10 -0.04738 0.00002 0.03498 0.00001 0.03500 -0.01238 D11 3.13558 0.00001 0.00440 0.00006 0.00446 3.14003 D12 -0.00480 0.00001 0.00357 -0.00003 0.00354 -0.00125 D13 0.00074 -0.00000 -0.00060 0.00005 -0.00055 0.00020 D14 -3.13963 -0.00000 -0.00142 -0.00004 -0.00146 -3.14109 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.062501 0.001800 NO RMS Displacement 0.019258 0.001200 NO Predicted change in Energy=-5.287130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.624747 -1.653438 0.483558 2 6 0 -0.078407 -0.774373 1.085697 3 8 0 1.285562 -0.845063 1.218844 4 6 0 2.033199 0.098323 1.885846 5 6 0 3.345688 -0.038366 1.986842 6 1 0 3.921051 0.710295 2.511950 7 1 0 3.861707 -0.885262 1.554557 8 1 0 1.496013 0.935633 2.308949 9 6 0 -0.803785 0.397628 1.701537 10 1 0 -1.862970 0.274754 1.493404 11 1 0 -0.650803 0.435953 2.782150 12 1 0 -0.460967 1.343917 1.277643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197420 0.000000 3 O 2.200771 1.372274 0.000000 4 C 3.478470 2.420891 1.376166 0.000000 5 C 4.542321 3.616379 2.341944 1.323447 0.000000 6 H 5.510525 4.498232 3.322208 2.080985 1.080404 7 H 4.676046 3.969461 2.598239 2.102531 1.081841 8 H 3.812213 2.626645 2.098452 1.081051 2.115118 9 C 2.392153 1.509642 2.478435 2.858676 4.182059 10 H 2.504178 2.109872 3.353002 3.919856 5.241340 11 H 3.106406 2.161129 2.799007 2.849776 4.102370 12 H 3.105081 2.161099 2.800974 2.853468 4.111483 6 7 8 9 10 6 H 0.000000 7 H 1.861700 0.000000 8 H 2.443930 3.079168 0.000000 9 C 4.804019 4.840891 2.438743 0.000000 10 H 5.889144 5.841345 3.519182 1.086412 0.000000 11 H 4.588041 4.859563 2.254423 1.092061 1.776570 12 H 4.596419 4.871492 2.249458 1.092096 1.776308 11 12 11 H 0.000000 12 H 1.767478 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7513175 2.2643423 1.8192959 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8206970079 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.81D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000096 -0.016307 0.003423 Rot= 0.999997 0.002397 0.000104 0.000391 Ang= 0.28 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563992976 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000007409 0.000010850 -0.000013519 2 6 -0.000016131 -0.000008694 0.000008892 3 8 -0.000009286 -0.000024430 0.000009438 4 6 0.000015909 0.000011938 -0.000015152 5 6 -0.000000153 0.000006774 0.000004319 6 1 0.000000160 0.000001157 0.000000856 7 1 -0.000001472 -0.000000748 -0.000001258 8 1 -0.000013049 0.000006073 0.000006236 9 6 0.000003049 -0.000001529 -0.000008070 10 1 0.000000253 -0.000001586 0.000002433 11 1 0.000005814 0.000002203 0.000002840 12 1 0.000007497 -0.000002007 0.000002985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024430 RMS 0.000008637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048105 RMS 0.000012041 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.78D-07 DEPred=-5.29D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.03D-02 DXMaxT set to 1.08D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00026 0.00328 0.02653 0.03113 0.03181 Eigenvalues --- 0.04620 0.05757 0.06320 0.10364 0.11044 Eigenvalues --- 0.12700 0.13075 0.14116 0.14301 0.18751 Eigenvalues --- 0.20779 0.21333 0.26677 0.33422 0.34126 Eigenvalues --- 0.34470 0.35020 0.35614 0.35715 0.35905 Eigenvalues --- 0.36719 0.45255 0.61736 0.952061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.58174891D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.33255 -0.33255 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00646694 RMS(Int)= 0.00001679 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26280 -0.00000 -0.00000 -0.00000 -0.00001 2.26279 R2 2.59322 -0.00001 0.00002 -0.00000 0.00002 2.59324 R3 2.85281 -0.00001 -0.00001 -0.00001 -0.00002 2.85279 R4 2.60058 0.00001 0.00003 0.00001 0.00004 2.60062 R5 2.50095 -0.00000 -0.00001 0.00001 -0.00000 2.50095 R6 2.04289 0.00001 0.00001 0.00001 0.00002 2.04291 R7 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R8 2.04438 0.00000 0.00000 0.00000 0.00000 2.04439 R9 2.05302 -0.00000 0.00000 -0.00000 -0.00000 2.05302 R10 2.06370 0.00000 0.00003 0.00001 0.00004 2.06373 R11 2.06376 -0.00000 -0.00003 -0.00000 -0.00003 2.06373 A1 2.05384 0.00001 0.00002 -0.00002 0.00001 2.05385 A2 2.16017 0.00002 0.00003 0.00002 0.00005 2.16022 A3 2.06917 -0.00004 -0.00005 -0.00001 -0.00006 2.06912 A4 2.15520 -0.00005 -0.00008 0.00000 -0.00007 2.15512 A5 2.10013 0.00001 0.00002 0.00001 0.00003 2.10016 A6 2.03834 -0.00001 -0.00003 -0.00000 -0.00004 2.03830 A7 2.14471 0.00000 0.00002 -0.00001 0.00001 2.14472 A8 2.08708 0.00000 0.00000 0.00001 0.00001 2.08709 A9 2.12162 -0.00000 -0.00001 -0.00001 -0.00002 2.12161 A10 2.07448 0.00000 0.00000 0.00001 0.00001 2.07449 A11 1.87811 0.00000 0.00004 0.00000 0.00004 1.87815 A12 1.94292 -0.00000 -0.00009 0.00001 -0.00008 1.94284 A13 1.94284 -0.00001 0.00005 -0.00002 0.00003 1.94287 A14 1.90722 0.00000 -0.00020 0.00000 -0.00020 1.90702 A15 1.90676 0.00001 0.00022 0.00003 0.00025 1.90701 A16 1.88567 -0.00000 -0.00001 -0.00003 -0.00004 1.88563 D1 3.14159 -0.00002 -0.00000 0.00000 0.00000 3.14159 D2 -0.00034 -0.00001 0.00026 0.00006 0.00031 -0.00003 D3 0.00199 0.00001 -0.00220 0.00020 -0.00200 -0.00001 D4 2.09138 0.00001 -0.00248 0.00022 -0.00226 2.08911 D5 -2.08679 0.00000 -0.00252 0.00018 -0.00235 -2.08914 D6 -3.13924 -0.00000 -0.00247 0.00014 -0.00233 -3.14157 D7 -1.04985 -0.00000 -0.00275 0.00015 -0.00260 -1.05245 D8 1.05516 -0.00001 -0.00280 0.00012 -0.00268 1.05248 D9 3.13087 0.00000 0.01007 0.00012 0.01019 3.14106 D10 -0.01238 0.00000 0.01164 0.00011 0.01175 -0.00063 D11 3.14003 0.00000 0.00148 -0.00000 0.00148 3.14151 D12 -0.00125 0.00000 0.00118 0.00001 0.00119 -0.00007 D13 0.00020 -0.00000 -0.00018 0.00000 -0.00018 0.00002 D14 -3.14109 -0.00000 -0.00048 0.00001 -0.00047 -3.14156 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.021113 0.001800 NO RMS Displacement 0.006467 0.001200 NO Predicted change in Energy=-4.791097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.625185 -1.655150 0.486339 2 6 0 -0.078712 -0.775644 1.087704 3 8 0 1.284898 -0.848078 1.223668 4 6 0 2.032559 0.095660 1.890190 5 6 0 3.346008 -0.036718 1.984186 6 1 0 3.921185 0.711463 2.510181 7 1 0 3.862958 -0.879743 1.545490 8 1 0 1.494355 0.928838 2.320121 9 6 0 -0.803423 0.398953 1.699341 10 1 0 -1.862138 0.278507 1.487440 11 1 0 -0.654534 0.438053 2.780517 12 1 0 -0.456430 1.343859 1.275799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197415 0.000000 3 O 2.200780 1.372284 0.000000 4 C 3.478467 2.420871 1.376187 0.000000 5 C 4.542382 3.616406 2.341979 1.323445 0.000000 6 H 5.510560 4.498233 3.322243 2.080988 1.080405 7 H 4.676161 3.969529 2.598262 2.102520 1.081842 8 H 3.812112 2.626528 2.098455 1.081060 2.115129 9 C 2.392171 1.509631 2.478394 2.858532 4.181952 10 H 2.504254 2.109890 3.353000 3.919733 5.241270 11 H 3.105738 2.161075 2.799876 2.851382 4.106566 12 H 3.105766 2.161098 2.799916 2.851411 4.106865 6 7 8 9 10 6 H 0.000000 7 H 1.861707 0.000000 8 H 2.443948 3.079172 0.000000 9 C 4.803858 4.840852 2.438428 0.000000 10 H 5.888997 5.841373 3.518854 1.086410 0.000000 11 H 4.591845 4.865142 2.251789 1.092080 1.776460 12 H 4.592074 4.865619 2.251313 1.092080 1.776453 11 12 11 H 0.000000 12 H 1.767457 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7514358 2.2643762 1.8193065 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8213827639 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.81D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000049 -0.005435 0.001122 Rot= 1.000000 0.000797 0.000040 0.000131 Ang= 0.09 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563993030 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001234 0.000000766 -0.000000812 2 6 -0.000003002 -0.000001705 -0.000000403 3 8 -0.000000524 -0.000003278 -0.000000475 4 6 0.000003489 0.000001564 -0.000000729 5 6 -0.000000760 0.000001629 0.000000818 6 1 -0.000000435 0.000000681 0.000000410 7 1 -0.000000121 0.000000238 0.000000027 8 1 -0.000003504 0.000001726 0.000001279 9 6 0.000000499 -0.000000910 -0.000001666 10 1 0.000000072 -0.000000710 0.000000157 11 1 0.000001334 0.000000451 0.000000442 12 1 0.000001718 -0.000000452 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003504 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012644 RMS 0.000002921 Search for a local minimum. Step number 6 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.39D-08 DEPred=-4.79D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.67D-02 DXMaxT set to 1.08D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00024 0.00317 0.02653 0.03064 0.03181 Eigenvalues --- 0.04619 0.05725 0.06250 0.10345 0.11045 Eigenvalues --- 0.12699 0.13068 0.14048 0.14238 0.18313 Eigenvalues --- 0.20460 0.21288 0.26456 0.33224 0.33942 Eigenvalues --- 0.34412 0.35019 0.35340 0.35707 0.35873 Eigenvalues --- 0.36678 0.44940 0.61739 0.952071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.22173088D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.11157 -0.11157 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071739 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Iteration 1 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 2.26279 -0.00000 -0.00000 -0.00000 -0.00000 2.26278 R2 2.59324 -0.00000 0.00000 0.00001 0.00001 2.59325 R3 2.85279 -0.00000 -0.00000 -0.00000 -0.00001 2.85278 R4 2.60062 0.00000 0.00000 0.00001 0.00002 2.60063 R5 2.50095 -0.00000 -0.00000 -0.00000 -0.00000 2.50095 R6 2.04291 0.00000 0.00000 0.00001 0.00001 2.04291 R7 2.04167 -0.00000 0.00000 0.00000 0.00000 2.04167 R8 2.04439 0.00000 0.00000 0.00000 0.00000 2.04439 R9 2.05302 -0.00000 -0.00000 -0.00000 -0.00000 2.05302 R10 2.06373 0.00000 0.00000 0.00000 0.00001 2.06374 R11 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 A1 2.05385 0.00000 0.00000 0.00001 0.00001 2.05386 A2 2.16022 0.00001 0.00001 0.00002 0.00002 2.16024 A3 2.06912 -0.00001 -0.00001 -0.00003 -0.00003 2.06909 A4 2.15512 -0.00001 -0.00001 -0.00004 -0.00004 2.15508 A5 2.10016 0.00000 0.00000 0.00001 0.00001 2.10017 A6 2.03830 -0.00000 -0.00000 -0.00002 -0.00002 2.03828 A7 2.14472 0.00000 0.00000 0.00001 0.00001 2.14473 A8 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A9 2.12161 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A10 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A11 1.87815 0.00000 0.00000 0.00001 0.00002 1.87817 A12 1.94284 -0.00000 -0.00001 -0.00001 -0.00002 1.94282 A13 1.94287 -0.00000 0.00000 -0.00001 -0.00000 1.94287 A14 1.90702 0.00000 -0.00002 0.00001 -0.00002 1.90701 A15 1.90701 0.00000 0.00003 0.00001 0.00004 1.90705 A16 1.88563 -0.00000 -0.00000 -0.00002 -0.00002 1.88561 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00003 -0.00000 0.00004 0.00000 0.00004 0.00001 D3 -0.00001 0.00000 -0.00022 -0.00003 -0.00025 -0.00026 D4 2.08911 0.00000 -0.00025 -0.00002 -0.00027 2.08885 D5 -2.08914 -0.00000 -0.00026 -0.00005 -0.00031 -2.08944 D6 -3.14157 -0.00000 -0.00026 -0.00003 -0.00029 3.14132 D7 -1.05245 0.00000 -0.00029 -0.00002 -0.00031 -1.05276 D8 1.05248 -0.00000 -0.00030 -0.00005 -0.00034 1.05214 D9 3.14106 0.00000 0.00114 -0.00002 0.00111 -3.14101 D10 -0.00063 0.00000 0.00131 -0.00002 0.00129 0.00066 D11 3.14151 0.00000 0.00016 0.00000 0.00017 -3.14151 D12 -0.00007 0.00000 0.00013 0.00000 0.00013 0.00006 D13 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 D14 -3.14156 -0.00000 -0.00005 -0.00000 -0.00006 3.14157 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002257 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.203782D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.625268 -1.655351 0.486646 2 6 0 -0.078755 -0.775807 1.087915 3 8 0 1.284818 -0.848446 1.224177 4 6 0 2.032461 0.095354 1.890648 5 6 0 3.346012 -0.036514 1.983898 6 1 0 3.921143 0.711630 2.509996 7 1 0 3.863088 -0.879103 1.544512 8 1 0 1.494110 0.928063 2.321315 9 6 0 -0.803341 0.399097 1.699105 10 1 0 -1.862011 0.278979 1.486796 11 1 0 -0.654886 0.438259 2.780342 12 1 0 -0.455830 1.343839 1.275627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197414 0.000000 3 O 2.200790 1.372289 0.000000 4 C 3.478464 2.420854 1.376195 0.000000 5 C 4.542407 3.616403 2.341993 1.323443 0.000000 6 H 5.510572 4.498219 3.322255 2.080988 1.080405 7 H 4.676214 3.969544 2.598274 2.102516 1.081843 8 H 3.812061 2.626472 2.098452 1.081064 2.115136 9 C 2.392180 1.509628 2.478373 2.858447 4.181865 10 H 2.504290 2.109901 3.352997 3.919659 5.241197 11 H 3.105660 2.161062 2.799949 2.851486 4.106935 12 H 3.105856 2.161092 2.799753 2.851062 4.106218 6 7 8 9 10 6 H 0.000000 7 H 1.861709 0.000000 8 H 2.443958 3.079176 0.000000 9 C 4.803746 4.840790 2.438285 0.000000 10 H 5.888888 5.841339 3.518705 1.086410 0.000000 11 H 4.592152 4.865676 2.251399 1.092083 1.776452 12 H 4.591432 4.864855 2.251355 1.092078 1.776476 11 12 11 H 0.000000 12 H 1.767446 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7514425 2.2644041 1.8193245 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8218879415 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.81D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000017 -0.000623 0.000113 Rot= 1.000000 0.000089 0.000003 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563993031 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000715 -0.000000265 0.000000777 2 6 0.000000714 0.000000087 -0.000000782 3 8 0.000000968 0.000001470 -0.000000235 4 6 -0.000001584 0.000000117 0.000001027 5 6 0.000000382 -0.000000124 -0.000000058 6 1 -0.000000520 0.000000697 0.000000184 7 1 0.000000252 0.000000562 0.000000271 8 1 0.000001428 -0.000000714 -0.000000076 9 6 -0.000001139 -0.000000462 -0.000000470 10 1 0.000000156 -0.000000729 -0.000000312 11 1 -0.000000610 -0.000000389 -0.000000082 12 1 -0.000000763 -0.000000250 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006160 RMS 0.000001397 Search for a local minimum. Step number 7 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.01D-09 DEPred=-1.20D-09 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.87D-03 DXMaxT set to 1.08D+00 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00017 0.00315 0.02652 0.03050 0.03180 Eigenvalues --- 0.04629 0.05727 0.06320 0.10393 0.11055 Eigenvalues --- 0.12699 0.13096 0.14181 0.14296 0.19291 Eigenvalues --- 0.21235 0.22324 0.27796 0.33614 0.34249 Eigenvalues --- 0.34602 0.35030 0.35705 0.35843 0.36555 Eigenvalues --- 0.37519 0.48618 0.61768 0.951911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.92516837D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.45379 -0.45379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00033448 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26278 -0.00000 -0.00000 0.00000 -0.00000 2.26278 R2 2.59325 0.00000 0.00000 -0.00001 -0.00000 2.59325 R3 2.85278 0.00000 -0.00000 0.00000 0.00000 2.85278 R4 2.60063 -0.00000 0.00001 -0.00001 -0.00001 2.60063 R5 2.50095 0.00000 -0.00000 0.00000 0.00000 2.50095 R6 2.04291 -0.00000 0.00000 -0.00001 -0.00000 2.04291 R7 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R8 2.04439 0.00000 0.00000 -0.00000 -0.00000 2.04439 R9 2.05302 -0.00000 -0.00000 -0.00000 -0.00000 2.05302 R10 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R11 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 A1 2.05386 -0.00000 0.00000 -0.00001 -0.00001 2.05385 A2 2.16024 -0.00000 0.00001 -0.00002 -0.00001 2.16024 A3 2.06909 0.00000 -0.00001 0.00003 0.00001 2.06910 A4 2.15508 0.00001 -0.00002 0.00004 0.00002 2.15510 A5 2.10017 -0.00000 0.00001 -0.00001 -0.00001 2.10017 A6 2.03828 0.00000 -0.00001 0.00002 0.00001 2.03829 A7 2.14473 -0.00000 0.00000 -0.00001 -0.00000 2.14473 A8 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A9 2.12160 0.00000 -0.00000 0.00000 0.00000 2.12160 A10 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A11 1.87817 -0.00000 0.00001 -0.00001 -0.00001 1.87816 A12 1.94282 0.00000 -0.00001 0.00001 0.00000 1.94282 A13 1.94287 0.00000 -0.00000 0.00001 0.00001 1.94287 A14 1.90701 -0.00000 -0.00001 -0.00000 -0.00001 1.90700 A15 1.90705 -0.00000 0.00002 -0.00001 0.00001 1.90706 A16 1.88561 0.00000 -0.00001 0.00001 0.00000 1.88562 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D3 -0.00026 -0.00000 -0.00011 0.00002 -0.00009 -0.00035 D4 2.08885 -0.00000 -0.00012 0.00001 -0.00011 2.08874 D5 -2.08944 0.00000 -0.00014 0.00004 -0.00010 -2.08955 D6 3.14132 0.00000 -0.00013 0.00002 -0.00011 3.14121 D7 -1.05276 -0.00000 -0.00014 0.00001 -0.00013 -1.05289 D8 1.05214 0.00000 -0.00016 0.00003 -0.00012 1.05202 D9 -3.14101 0.00000 0.00051 0.00002 0.00053 -3.14049 D10 0.00066 0.00000 0.00059 0.00002 0.00060 0.00127 D11 -3.14151 -0.00000 0.00008 -0.00001 0.00007 -3.14144 D12 0.00006 -0.00000 0.00006 -0.00000 0.00006 0.00012 D13 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 D14 3.14157 0.00000 -0.00003 0.00000 -0.00002 3.14154 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.805463D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1974 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3723 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3234 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0818 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0864 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.6773 -DE/DX = 0.0 ! ! A2 A(1,2,9) 123.7728 -DE/DX = 0.0 ! ! A3 A(3,2,9) 118.5499 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.477 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.3311 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.7849 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.884 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5817 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5588 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8596 -DE/DX = 0.0 ! ! A11 A(2,9,10) 107.611 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.3154 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.3182 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.2635 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.266 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0377 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D3 D(1,2,9,10) -0.0148 -DE/DX = 0.0 ! ! D4 D(1,2,9,11) 119.6821 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -119.7163 -DE/DX = 0.0 ! ! D6 D(3,2,9,10) 179.9846 -DE/DX = 0.0 ! ! D7 D(3,2,9,11) -60.3185 -DE/DX = 0.0 ! ! D8 D(3,2,9,12) 60.2831 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -179.9668 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.038 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.9952 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0037 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.9985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02646592 RMS(Int)= 0.01017435 Iteration 2 RMS(Cart)= 0.00045457 RMS(Int)= 0.01016656 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.01016656 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016656 Iteration 1 RMS(Cart)= 0.01022825 RMS(Int)= 0.00392771 Iteration 2 RMS(Cart)= 0.00395205 RMS(Int)= 0.00436829 Iteration 3 RMS(Cart)= 0.00152631 RMS(Int)= 0.00473837 Iteration 4 RMS(Cart)= 0.00058940 RMS(Int)= 0.00490364 Iteration 5 RMS(Cart)= 0.00022760 RMS(Int)= 0.00497037 Iteration 6 RMS(Cart)= 0.00008788 RMS(Int)= 0.00499655 Iteration 7 RMS(Cart)= 0.00003394 RMS(Int)= 0.00500672 Iteration 8 RMS(Cart)= 0.00001310 RMS(Int)= 0.00501066 Iteration 9 RMS(Cart)= 0.00000506 RMS(Int)= 0.00501218 Iteration 10 RMS(Cart)= 0.00000195 RMS(Int)= 0.00501277 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00501299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.630448 -1.679496 0.530093 2 6 0 -0.077254 -0.769373 1.077548 3 8 0 1.288203 -0.832482 1.198957 4 6 0 2.030415 0.084262 1.908025 5 6 0 3.346241 -0.036049 1.983257 6 1 0 3.917049 0.690508 2.543324 7 1 0 3.869427 -0.847950 1.495722 8 1 0 1.486000 0.886479 2.386530 9 6 0 -0.801401 0.409480 1.681615 10 1 0 -1.863723 0.270079 1.501561 11 1 0 -0.623897 0.475748 2.757187 12 1 0 -0.479070 1.348794 1.227156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197520 0.000000 3 O 2.201371 1.372296 0.000000 4 C 3.477029 2.420878 1.376254 0.000000 5 C 4.541658 3.616406 2.341997 1.323455 0.000000 6 H 5.509060 4.498245 3.322296 2.080992 1.080454 7 H 4.676834 3.969551 2.598273 2.102613 1.081942 8 H 3.809192 2.626603 2.098638 1.081160 2.115227 9 C 2.391454 1.509630 2.478281 2.859407 4.182394 10 H 2.503111 2.109910 3.352887 3.919701 5.241133 11 H 3.099205 2.161095 2.792073 2.814198 4.077119 12 H 3.111167 2.161128 2.807493 2.891390 4.137932 6 7 8 9 10 6 H 0.000000 7 H 1.861879 0.000000 8 H 2.443970 3.079368 0.000000 9 C 4.804715 4.840695 2.440622 0.000000 10 H 5.888918 5.841150 3.519058 1.086453 0.000000 11 H 4.551049 4.851127 2.181227 1.092133 1.776532 12 H 4.635893 4.879266 2.327957 1.092127 1.776567 11 12 11 H 0.000000 12 H 1.767535 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7507175 2.2639554 1.8199072 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8176651654 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.83D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001741 -0.026262 -0.003341 Rot= 0.999988 0.004929 -0.000416 0.000443 Ang= 0.57 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563771329 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000495775 0.001439856 -0.002622661 2 6 -0.000887992 -0.003223212 0.005817049 3 8 0.000067699 0.000138901 -0.000527219 4 6 0.000155375 0.000783926 -0.001191761 5 6 0.000033650 -0.000006446 -0.000023067 6 1 -0.000029641 -0.000121456 0.000121636 7 1 -0.000024006 0.000086704 -0.000012986 8 1 0.000055998 -0.000044823 -0.000081171 9 6 0.000159454 0.000950930 -0.001476218 10 1 0.000033328 0.000016625 -0.000001518 11 1 -0.000309702 -0.000242205 -0.000218891 12 1 0.000250061 0.000221199 0.000216806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005817049 RMS 0.001292040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593577 RMS 0.000662658 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00017 0.00315 0.02652 0.03049 0.03180 Eigenvalues --- 0.04629 0.05727 0.06320 0.10393 0.11055 Eigenvalues --- 0.12699 0.13095 0.14179 0.14299 0.19294 Eigenvalues --- 0.21241 0.22322 0.27797 0.33614 0.34256 Eigenvalues --- 0.34602 0.35030 0.35705 0.35846 0.36578 Eigenvalues --- 0.37523 0.48617 0.61768 0.951911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.65415442D-04 EMin= 1.73409883D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14630318 RMS(Int)= 0.00983173 Iteration 2 RMS(Cart)= 0.01585300 RMS(Int)= 0.00016206 Iteration 3 RMS(Cart)= 0.00014245 RMS(Int)= 0.00013225 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013225 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26299 -0.00012 0.00000 -0.00010 -0.00010 2.26289 R2 2.59326 0.00007 0.00000 -0.00016 -0.00016 2.59311 R3 2.85279 0.00009 0.00000 -0.00001 -0.00001 2.85278 R4 2.60074 -0.00005 0.00000 -0.00106 -0.00106 2.59968 R5 2.50097 -0.00001 0.00000 0.00024 0.00024 2.50120 R6 2.04310 -0.00010 0.00000 -0.00065 -0.00065 2.04244 R7 2.04176 -0.00003 0.00000 -0.00014 -0.00014 2.04163 R8 2.04457 -0.00007 0.00000 -0.00026 -0.00026 2.04432 R9 2.05310 -0.00003 0.00000 -0.00013 -0.00013 2.05297 R10 2.06383 -0.00028 0.00000 0.00092 0.00092 2.06475 R11 2.06382 0.00017 0.00000 -0.00115 -0.00115 2.06267 A1 2.05459 -0.00029 0.00000 -0.00062 -0.00107 2.05352 A2 2.15894 0.00022 0.00000 0.00121 0.00076 2.15970 A3 2.06895 0.00016 0.00000 0.00136 0.00091 2.06986 A4 2.15503 0.00023 0.00000 0.00287 0.00287 2.15789 A5 2.10009 0.00001 0.00000 -0.00039 -0.00057 2.09952 A6 2.03837 -0.00000 0.00000 0.00097 0.00079 2.03916 A7 2.14473 -0.00001 0.00000 -0.00058 -0.00076 2.14397 A8 2.08701 0.00001 0.00000 -0.00023 -0.00024 2.08677 A9 2.12161 0.00000 0.00000 0.00027 0.00026 2.12187 A10 2.07457 -0.00001 0.00000 -0.00004 -0.00005 2.07452 A11 1.87813 -0.00000 0.00000 -0.00016 -0.00019 1.87795 A12 1.94281 -0.00013 0.00000 -0.00417 -0.00418 1.93864 A13 1.94286 0.00019 0.00000 0.00467 0.00466 1.94753 A14 1.90701 -0.00011 0.00000 -0.00903 -0.00905 1.89797 A15 1.90708 0.00008 0.00000 0.00847 0.00845 1.91553 A16 1.88563 -0.00003 0.00000 0.00019 0.00019 1.88582 D1 -3.03687 -0.00259 0.00000 0.00000 0.00000 -3.03687 D2 0.06595 -0.00011 0.00000 0.05393 0.05389 0.11984 D3 -0.02099 0.00122 0.00000 -0.08225 -0.08224 -0.10323 D4 2.06810 0.00101 0.00000 -0.09585 -0.09583 1.97227 D5 -2.11018 0.00102 0.00000 -0.09526 -0.09526 -2.20545 D6 -3.12133 -0.00140 0.00000 -0.13959 -0.13960 3.02226 D7 -1.03225 -0.00162 0.00000 -0.15318 -0.15318 -1.18543 D8 1.07266 -0.00161 0.00000 -0.15260 -0.15262 0.92004 D9 -3.14049 -0.00016 0.00000 0.19477 0.19476 -2.94573 D10 0.00127 -0.00002 0.00000 0.22911 0.22912 0.23039 D11 -3.14144 0.00022 0.00000 0.03342 0.03341 -3.10803 D12 0.00012 0.00012 0.00000 0.02568 0.02568 0.02580 D13 -0.00002 0.00008 0.00000 -0.00309 -0.00309 -0.00311 D14 3.14154 -0.00002 0.00000 -0.01083 -0.01082 3.13072 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.436702 0.001800 NO RMS Displacement 0.154849 0.001200 NO Predicted change in Energy=-2.168373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.645027 -1.722161 0.613233 2 6 0 -0.086399 -0.806548 1.145697 3 8 0 1.274552 -0.892704 1.298520 4 6 0 2.022951 0.027656 1.995203 5 6 0 3.344210 0.008782 1.919165 6 1 0 3.921481 0.717104 2.495586 7 1 0 3.865605 -0.706069 1.296718 8 1 0 1.481595 0.726002 2.617623 9 6 0 -0.791258 0.435358 1.635403 10 1 0 -1.828610 0.370511 1.319291 11 1 0 -0.759848 0.500906 2.725604 12 1 0 -0.337711 1.341163 1.228933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197469 0.000000 3 O 2.200546 1.372212 0.000000 4 C 3.477040 2.422172 1.375693 0.000000 5 C 4.540445 3.609999 2.341231 1.323580 0.000000 6 H 5.508745 4.495200 3.321247 2.080899 1.080382 7 H 4.673906 3.956164 2.597766 2.102762 1.081806 8 H 3.812296 2.640810 2.098358 1.080814 2.114612 9 C 2.391883 1.509625 2.478873 2.866261 4.167084 10 H 2.505726 2.109716 3.350486 3.925421 5.220035 11 H 3.068765 2.158489 2.849123 2.915720 4.211392 12 H 3.139664 2.163966 2.755794 2.808060 3.975954 6 7 8 9 10 6 H 0.000000 7 H 1.861674 0.000000 8 H 2.442953 3.078818 0.000000 9 C 4.798876 4.806656 2.493009 0.000000 10 H 5.879400 5.795137 3.573443 1.086384 0.000000 11 H 4.691961 4.989321 2.255304 1.092621 1.771150 12 H 4.487158 4.675855 2.369970 1.091516 1.781322 11 12 11 H 0.000000 12 H 1.767557 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7211739 2.2634018 1.8257526 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8042900212 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.62D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.010796 -0.136838 0.034530 Rot= 0.999792 0.020251 -0.000796 0.002300 Ang= 2.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563926503 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003981 0.000174962 -0.000204712 2 6 -0.000299218 -0.000181589 -0.000229171 3 8 -0.000201126 -0.000845152 0.000219572 4 6 0.000555565 0.000204355 -0.000578739 5 6 -0.000181998 0.000284234 0.000204014 6 1 0.000084656 0.000033396 -0.000009473 7 1 -0.000027107 -0.000046173 -0.000013481 8 1 -0.000789516 0.000321110 0.000204670 9 6 0.000520387 -0.000009757 0.000397780 10 1 -0.000067790 0.000071478 -0.000062221 11 1 0.000255460 0.000010862 0.000032827 12 1 0.000154668 -0.000017725 0.000038935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845152 RMS 0.000298424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003322366 RMS 0.000714608 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.55D-04 DEPred=-2.17D-04 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.8149D+00 1.2963D+00 Trust test= 7.16D-01 RLast= 4.32D-01 DXMaxT set to 1.30D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00286 0.02654 0.02679 0.03180 Eigenvalues --- 0.04638 0.05752 0.06275 0.10398 0.11059 Eigenvalues --- 0.12698 0.13111 0.14137 0.14299 0.19312 Eigenvalues --- 0.21240 0.22806 0.28277 0.33586 0.34250 Eigenvalues --- 0.34670 0.35032 0.35705 0.35850 0.36608 Eigenvalues --- 0.38424 0.51761 0.61793 0.951881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.08322968D-05 EMin= 2.94325874D-04 Quartic linear search produced a step of -0.16479. Iteration 1 RMS(Cart)= 0.09510808 RMS(Int)= 0.00375485 Iteration 2 RMS(Cart)= 0.00547515 RMS(Int)= 0.00002793 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00002615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002615 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26289 -0.00004 0.00002 -0.00044 -0.00042 2.26247 R2 2.59311 -0.00055 0.00003 0.00097 0.00100 2.59410 R3 2.85278 -0.00022 0.00000 -0.00015 -0.00015 2.85263 R4 2.59968 0.00024 0.00017 0.00179 0.00196 2.60164 R5 2.50120 -0.00014 -0.00004 -0.00035 -0.00039 2.50081 R6 2.04244 0.00072 0.00011 0.00105 0.00116 2.04360 R7 2.04163 0.00006 0.00002 0.00020 0.00022 2.04185 R8 2.04432 0.00003 0.00004 0.00002 0.00006 2.04438 R9 2.05297 0.00008 0.00002 0.00021 0.00023 2.05320 R10 2.06475 0.00004 -0.00015 -0.00022 -0.00037 2.06438 R11 2.06267 0.00004 0.00019 0.00000 0.00019 2.06286 A1 2.05352 0.00114 0.00018 0.00164 0.00189 2.05541 A2 2.15970 0.00099 -0.00013 0.00306 0.00301 2.16271 A3 2.06986 -0.00213 -0.00015 -0.00486 -0.00494 2.06492 A4 2.15789 -0.00332 -0.00047 -0.00796 -0.00844 2.14946 A5 2.09952 0.00072 0.00009 0.00324 0.00328 2.10279 A6 2.03916 -0.00086 -0.00013 -0.00399 -0.00418 2.03497 A7 2.14397 0.00014 0.00013 0.00133 0.00140 2.14537 A8 2.08677 0.00012 0.00004 0.00100 0.00104 2.08781 A9 2.12187 -0.00011 -0.00004 -0.00044 -0.00048 2.12139 A10 2.07452 -0.00001 0.00001 -0.00055 -0.00054 2.07398 A11 1.87795 0.00020 0.00003 0.00201 0.00205 1.88000 A12 1.93864 -0.00019 0.00069 -0.00270 -0.00201 1.93662 A13 1.94753 -0.00017 -0.00077 0.00028 -0.00049 1.94703 A14 1.89797 0.00014 0.00149 0.00165 0.00314 1.90111 A15 1.91553 0.00004 -0.00139 -0.00036 -0.00175 1.91378 A16 1.88582 -0.00001 -0.00003 -0.00082 -0.00086 1.88496 D1 -3.03687 -0.00055 -0.00000 0.00000 -0.00000 -3.03687 D2 0.11984 -0.00057 -0.00888 0.01129 0.00241 0.12226 D3 -0.10323 -0.00004 0.01355 0.00190 0.01545 -0.08778 D4 1.97227 0.00014 0.01579 0.00359 0.01938 1.99165 D5 -2.20545 -0.00011 0.01570 0.00087 0.01657 -2.18887 D6 3.02226 -0.00002 0.02300 -0.01015 0.01286 3.03511 D7 -1.18543 0.00017 0.02524 -0.00846 0.01678 -1.16864 D8 0.92004 -0.00009 0.02515 -0.01117 0.01398 0.93402 D9 -2.94573 -0.00002 -0.03209 -0.12555 -0.15766 -3.10339 D10 0.23039 -0.00012 -0.03776 -0.14385 -0.18158 0.04880 D11 -3.10803 -0.00007 -0.00551 -0.01606 -0.02157 -3.12960 D12 0.02580 -0.00006 -0.00423 -0.01355 -0.01780 0.00800 D13 -0.00311 0.00002 0.00051 0.00328 0.00380 0.00070 D14 3.13072 0.00003 0.00178 0.00578 0.00758 3.13830 Item Value Threshold Converged? Maximum Force 0.003322 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.320985 0.001800 NO RMS Displacement 0.095372 0.001200 NO Predicted change in Energy=-4.438441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.642124 -1.705819 0.575309 2 6 0 -0.084584 -0.795753 1.117832 3 8 0 1.282964 -0.854232 1.221805 4 6 0 2.024638 0.067445 1.925948 5 6 0 3.345096 -0.015161 1.955725 6 1 0 3.912897 0.709102 2.521875 7 1 0 3.875399 -0.796282 1.427517 8 1 0 1.471968 0.836698 2.447764 9 6 0 -0.793396 0.416985 1.670626 10 1 0 -1.843296 0.337033 1.402649 11 1 0 -0.707589 0.457492 2.758923 12 1 0 -0.380432 1.342492 1.265004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197247 0.000000 3 O 2.202072 1.372741 0.000000 4 C 3.475673 2.418053 1.376730 0.000000 5 C 4.545524 3.615812 2.344156 1.323374 0.000000 6 H 5.510823 4.496196 3.324265 2.081435 1.080500 7 H 4.686312 3.972074 2.601230 2.102325 1.081839 8 H 3.799982 2.618486 2.097127 1.081429 2.115745 9 C 2.393512 1.509546 2.475621 2.851085 4.170749 10 H 2.510090 2.111254 3.350421 3.912472 5.229661 11 H 3.074470 2.156836 2.836486 2.882889 4.158460 12 H 3.136297 2.163626 2.755785 2.801242 4.024907 6 7 8 9 10 6 H 0.000000 7 H 1.861506 0.000000 8 H 2.445385 3.079612 0.000000 9 C 4.791570 4.829986 2.431455 0.000000 10 H 5.875786 5.829965 3.511824 1.086506 0.000000 11 H 4.633399 4.934407 2.234074 1.092425 1.773082 12 H 4.518139 4.765801 2.255246 1.091619 1.780412 11 12 11 H 0.000000 12 H 1.766932 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7488832 2.2664309 1.8224908 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8721771258 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.94D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.006547 0.071516 -0.015592 Rot= 0.999937 -0.010979 -0.001255 -0.001986 Ang= -1.29 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563912359 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012019 0.000145387 -0.000067099 2 6 0.000312997 0.000586166 -0.000864513 3 8 0.000195894 -0.000529173 0.001171539 4 6 -0.000278299 0.000459759 -0.000423623 5 6 0.000021080 -0.000167925 -0.000128506 6 1 -0.000102434 0.000015511 -0.000069023 7 1 0.000021004 -0.000024509 -0.000001292 8 1 0.000424621 -0.000215820 0.000075934 9 6 -0.000329298 -0.000234580 0.000350394 10 1 0.000038553 -0.000054695 -0.000000876 11 1 -0.000109275 0.000084998 0.000087989 12 1 -0.000182824 -0.000065119 -0.000130924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171539 RMS 0.000335025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569272 RMS 0.000396918 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.41D-05 DEPred=-4.44D-05 R=-3.19D-01 Trust test=-3.19D-01 RLast= 2.46D-01 DXMaxT set to 6.48D-01 ITU= -1 1 0 Eigenvalues --- 0.00047 0.00349 0.02655 0.02972 0.03182 Eigenvalues --- 0.04636 0.05753 0.06337 0.10401 0.11064 Eigenvalues --- 0.12697 0.13110 0.14230 0.14327 0.19453 Eigenvalues --- 0.21233 0.22799 0.28267 0.33647 0.34300 Eigenvalues --- 0.34690 0.35030 0.35706 0.35849 0.36616 Eigenvalues --- 0.38730 0.52718 0.61742 0.951911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.21340601D-05. DidBck=T Rises=T En-DIIS coefs: 0.45907 0.54093 Iteration 1 RMS(Cart)= 0.07341816 RMS(Int)= 0.00221431 Iteration 2 RMS(Cart)= 0.00330992 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26247 -0.00007 0.00023 -0.00022 0.00001 2.26248 R2 2.59410 0.00035 -0.00054 0.00050 -0.00004 2.59406 R3 2.85263 0.00017 0.00008 0.00008 0.00016 2.85278 R4 2.60164 -0.00019 -0.00106 0.00073 -0.00033 2.60131 R5 2.50081 -0.00005 0.00021 -0.00022 -0.00001 2.50080 R6 2.04360 -0.00033 -0.00063 0.00044 -0.00019 2.04342 R7 2.04185 -0.00008 -0.00012 -0.00000 -0.00013 2.04172 R8 2.04438 0.00003 -0.00003 0.00010 0.00006 2.04444 R9 2.05320 -0.00003 -0.00013 0.00008 -0.00005 2.05315 R10 2.06438 0.00008 0.00020 0.00010 0.00030 2.06469 R11 2.06286 -0.00008 -0.00010 -0.00006 -0.00016 2.06270 A1 2.05541 -0.00054 -0.00102 0.00076 -0.00026 2.05514 A2 2.16271 -0.00068 -0.00163 0.00063 -0.00101 2.16170 A3 2.06492 0.00122 0.00267 -0.00130 0.00137 2.06629 A4 2.14946 0.00157 0.00456 -0.00328 0.00128 2.15074 A5 2.10279 -0.00054 -0.00177 0.00059 -0.00118 2.10161 A6 2.03497 0.00058 0.00226 -0.00108 0.00119 2.03616 A7 2.14537 -0.00004 -0.00076 0.00044 -0.00032 2.14504 A8 2.08781 -0.00011 -0.00056 0.00008 -0.00049 2.08733 A9 2.12139 0.00006 0.00026 -0.00027 -0.00001 2.12137 A10 2.07398 0.00005 0.00029 0.00019 0.00048 2.07446 A11 1.88000 -0.00017 -0.00111 0.00030 -0.00081 1.87919 A12 1.93662 0.00025 0.00109 -0.00024 0.00085 1.93747 A13 1.94703 0.00001 0.00027 -0.00020 0.00006 1.94710 A14 1.90111 -0.00006 -0.00170 0.00010 -0.00160 1.89951 A15 1.91378 -0.00005 0.00094 0.00030 0.00125 1.91503 A16 1.88496 0.00002 0.00046 -0.00024 0.00022 1.88518 D1 -3.03687 -0.00038 0.00000 0.00000 0.00000 -3.03687 D2 0.12226 -0.00056 -0.00131 -0.00584 -0.00714 0.11511 D3 -0.08778 -0.00009 -0.00836 -0.00521 -0.01357 -0.10135 D4 1.99165 -0.00012 -0.01048 -0.00504 -0.01552 1.97613 D5 -2.18887 0.00008 -0.00897 -0.00566 -0.01462 -2.20350 D6 3.03511 0.00012 -0.00695 0.00101 -0.00595 3.02917 D7 -1.16864 0.00008 -0.00908 0.00118 -0.00790 -1.17654 D8 0.93402 0.00028 -0.00756 0.00056 -0.00700 0.92702 D9 -3.10339 0.00019 0.08528 0.04097 0.12627 -2.97713 D10 0.04880 0.00022 0.09822 0.04599 0.14421 0.19301 D11 -3.12960 -0.00004 0.01167 0.00470 0.01637 -3.11323 D12 0.00800 0.00000 0.00963 0.00375 0.01338 0.02138 D13 0.00070 -0.00006 -0.00206 -0.00065 -0.00271 -0.00202 D14 3.13830 -0.00002 -0.00410 -0.00160 -0.00570 3.13260 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.242975 0.001800 NO RMS Displacement 0.073724 0.001200 NO Predicted change in Energy=-3.219279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.648862 -1.718948 0.603870 2 6 0 -0.086718 -0.805887 1.136529 3 8 0 1.275896 -0.890253 1.279782 4 6 0 2.019601 0.033870 1.978213 5 6 0 3.341720 0.005671 1.928093 6 1 0 3.912836 0.720794 2.502341 7 1 0 3.869978 -0.723425 1.328252 8 1 0 1.469556 0.747287 2.576341 9 6 0 -0.786550 0.431699 1.644068 10 1 0 -1.828378 0.368577 1.342325 11 1 0 -0.737927 0.490012 2.734012 12 1 0 -0.339612 1.340603 1.237149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197252 0.000000 3 O 2.201882 1.372719 0.000000 4 C 3.475900 2.418719 1.376556 0.000000 5 C 4.544515 3.611009 2.343206 1.323369 0.000000 6 H 5.510501 4.493621 3.323187 2.081085 1.080433 7 H 4.683557 3.962196 2.599892 2.102341 1.081872 8 H 3.802717 2.628193 2.097644 1.081329 2.115472 9 C 2.392959 1.509629 2.476681 2.853840 4.159902 10 H 2.508851 2.110710 3.350386 3.914502 5.215816 11 H 3.070007 2.157632 2.841725 2.895386 4.186599 12 H 3.139670 2.163677 2.754706 2.796894 3.976387 6 7 8 9 10 6 H 0.000000 7 H 1.861744 0.000000 8 H 2.444544 3.079407 0.000000 9 C 4.785858 4.808046 2.461451 0.000000 10 H 5.867813 5.802063 3.541551 1.086480 0.000000 11 H 4.662245 4.968035 2.228010 1.092585 1.772180 12 H 4.479753 4.689260 2.327777 1.091532 1.781101 11 12 11 H 0.000000 12 H 1.767132 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7314740 2.2668674 1.8264600 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8717339446 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003242 -0.057036 0.011908 Rot= 0.999962 0.008541 0.000970 0.001711 Ang= 1.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563951743 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026451 0.000208768 -0.000438253 2 6 0.000008311 -0.000131666 0.000315911 3 8 -0.000081637 -0.000332190 0.000518687 4 6 0.000050896 0.000263250 -0.000478979 5 6 -0.000028901 0.000015468 0.000015920 6 1 0.000011554 -0.000003078 -0.000007860 7 1 0.000007747 0.000004652 0.000000527 8 1 -0.000044348 -0.000008850 0.000039472 9 6 0.000040128 -0.000018250 0.000060240 10 1 -0.000007123 0.000007840 -0.000004696 11 1 0.000013620 0.000001798 0.000001228 12 1 0.000003302 -0.000007742 -0.000022197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518687 RMS 0.000170993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611274 RMS 0.000131300 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.94D-05 DEPred=-3.22D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.0900D+00 5.8540D-01 Trust test= 1.22D+00 RLast= 1.95D-01 DXMaxT set to 6.48D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00043 0.00345 0.02657 0.03172 0.03354 Eigenvalues --- 0.04652 0.05752 0.06354 0.10397 0.11070 Eigenvalues --- 0.12697 0.13105 0.14242 0.14353 0.19483 Eigenvalues --- 0.21257 0.22427 0.27903 0.33667 0.34307 Eigenvalues --- 0.34669 0.35025 0.35707 0.35842 0.36621 Eigenvalues --- 0.38211 0.50092 0.61726 0.952151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.08810728D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34963 -0.09176 0.74213 Iteration 1 RMS(Cart)= 0.02168445 RMS(Int)= 0.00018282 Iteration 2 RMS(Cart)= 0.00026978 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26248 0.00002 0.00030 -0.00040 -0.00010 2.26238 R2 2.59406 -0.00007 -0.00071 0.00091 0.00020 2.59426 R3 2.85278 -0.00002 0.00001 -0.00002 -0.00001 2.85278 R4 2.60131 -0.00004 -0.00124 0.00160 0.00036 2.60167 R5 2.50080 -0.00001 0.00029 -0.00039 -0.00010 2.50071 R6 2.04342 0.00004 -0.00074 0.00097 0.00023 2.04365 R7 2.04172 -0.00000 -0.00008 0.00010 0.00001 2.04174 R8 2.04444 0.00000 -0.00009 0.00012 0.00004 2.04448 R9 2.05315 0.00001 -0.00014 0.00018 0.00004 2.05319 R10 2.06469 0.00000 0.00008 0.00002 0.00010 2.06479 R11 2.06270 0.00000 -0.00004 -0.00005 -0.00009 2.06260 A1 2.05514 0.00010 -0.00123 0.00167 0.00045 2.05559 A2 2.16170 0.00004 -0.00158 0.00205 0.00048 2.16218 A3 2.06629 -0.00014 0.00277 -0.00369 -0.00092 2.06537 A4 2.15074 -0.00021 0.00543 -0.00721 -0.00178 2.14896 A5 2.10161 0.00004 -0.00166 0.00211 0.00045 2.10206 A6 2.03616 -0.00005 0.00233 -0.00311 -0.00079 2.03537 A7 2.14504 0.00001 -0.00083 0.00103 0.00020 2.14524 A8 2.08733 0.00001 -0.00046 0.00058 0.00013 2.08745 A9 2.12137 0.00000 0.00036 -0.00048 -0.00012 2.12126 A10 2.07446 -0.00002 0.00009 -0.00010 -0.00001 2.07445 A11 1.87919 0.00002 -0.00100 0.00132 0.00033 1.87951 A12 1.93747 -0.00000 0.00094 -0.00147 -0.00052 1.93695 A13 1.94710 -0.00003 0.00032 -0.00023 0.00010 1.94719 A14 1.89951 0.00001 -0.00130 0.00089 -0.00041 1.89911 A15 1.91503 -0.00000 0.00049 0.00019 0.00068 1.91570 A16 1.88518 0.00001 0.00049 -0.00066 -0.00017 1.88501 D1 -3.03687 -0.00061 0.00000 0.00000 0.00000 -3.03687 D2 0.11511 -0.00041 0.00285 -0.00331 -0.00046 0.11465 D3 -0.10135 0.00011 -0.00264 -0.00489 -0.00753 -0.10888 D4 1.97613 0.00012 -0.00428 -0.00384 -0.00812 1.96800 D5 -2.20350 0.00011 -0.00279 -0.00584 -0.00863 -2.21212 D6 3.02917 -0.00011 -0.00567 -0.00136 -0.00703 3.02213 D7 -1.17654 -0.00009 -0.00732 -0.00031 -0.00763 -1.18417 D8 0.92702 -0.00010 -0.00582 -0.00231 -0.00814 0.91888 D9 -2.97713 0.00003 0.03489 -0.00015 0.03474 -2.94239 D10 0.19301 0.00005 0.04097 -0.00128 0.03969 0.23270 D11 -3.11323 0.00001 0.00536 -0.00061 0.00475 -3.10848 D12 0.02138 0.00001 0.00450 -0.00073 0.00377 0.02516 D13 -0.00202 -0.00001 -0.00106 0.00052 -0.00054 -0.00256 D14 3.13260 -0.00001 -0.00191 0.00040 -0.00152 3.13108 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.063062 0.001800 NO RMS Displacement 0.021700 0.001200 NO Predicted change in Energy=-2.526328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.652917 -1.723700 0.613335 2 6 0 -0.087795 -0.810482 1.142445 3 8 0 1.273432 -0.902454 1.294899 4 6 0 2.016772 0.023633 1.991490 5 6 0 3.338125 0.013323 1.920188 6 1 0 3.909297 0.726717 2.496541 7 1 0 3.865922 -0.700110 1.301371 8 1 0 1.467069 0.720171 2.609712 9 6 0 -0.781656 0.435653 1.637086 10 1 0 -1.820535 0.381563 1.323572 11 1 0 -0.745419 0.496944 2.727402 12 1 0 -0.320754 1.338741 1.232935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197200 0.000000 3 O 2.202225 1.372822 0.000000 4 C 3.475589 2.417814 1.376747 0.000000 5 C 4.544616 3.608389 2.343628 1.323316 0.000000 6 H 5.510427 4.491470 3.323542 2.081119 1.080440 7 H 4.684125 3.958449 2.600382 2.102243 1.081892 8 H 3.801627 2.629329 2.097414 1.081451 2.115640 9 C 2.393208 1.509624 2.476088 2.850712 4.151037 10 H 2.509961 2.110963 3.349949 3.911413 5.206086 11 H 3.067425 2.157294 2.843614 2.897462 4.190563 12 H 3.142098 2.163704 2.751041 2.787281 3.951765 6 7 8 9 10 6 H 0.000000 7 H 1.861759 0.000000 8 H 2.444858 3.079521 0.000000 9 C 4.777910 4.796107 2.466519 0.000000 10 H 5.858837 5.788463 3.546428 1.086502 0.000000 11 H 4.666099 4.973024 2.226833 1.092638 1.771983 12 H 4.456973 4.657236 2.339755 1.091483 1.781502 11 12 11 H 0.000000 12 H 1.767029 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7223532 2.2687629 1.8292326 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9008866541 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.57D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000883 -0.018518 0.003247 Rot= 0.999996 0.002631 0.000137 0.000476 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563953995 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030442 0.000190429 -0.000462526 2 6 0.000000485 -0.000157483 0.000444885 3 8 -0.000093112 -0.000237591 0.000436638 4 6 0.000054001 0.000222566 -0.000415942 5 6 -0.000021045 -0.000000628 0.000013725 6 1 0.000016469 -0.000001820 -0.000006060 7 1 0.000009189 0.000010536 0.000004301 8 1 -0.000005621 -0.000015572 0.000012314 9 6 0.000008063 -0.000010678 0.000004870 10 1 -0.000004682 0.000007230 0.000001137 11 1 0.000011234 -0.000006155 -0.000010958 12 1 -0.000005424 -0.000000834 -0.000022384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462526 RMS 0.000163108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582261 RMS 0.000117179 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.25D-06 DEPred=-2.53D-06 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 1.0900D+00 1.6968D-01 Trust test= 8.91D-01 RLast= 5.66D-02 DXMaxT set to 6.48D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00331 0.02657 0.03165 0.03241 Eigenvalues --- 0.04647 0.05743 0.06344 0.10392 0.11068 Eigenvalues --- 0.12698 0.13106 0.14255 0.14347 0.19452 Eigenvalues --- 0.21291 0.21835 0.27459 0.33639 0.34304 Eigenvalues --- 0.34630 0.35017 0.35706 0.35823 0.36553 Eigenvalues --- 0.37361 0.47164 0.61724 0.952521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.97221767D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13745 -0.10419 -0.12069 0.08743 Iteration 1 RMS(Cart)= 0.01447934 RMS(Int)= 0.00008477 Iteration 2 RMS(Cart)= 0.00012337 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26238 0.00004 0.00002 -0.00000 0.00002 2.26240 R2 2.59426 -0.00003 -0.00006 0.00002 -0.00004 2.59422 R3 2.85278 -0.00002 0.00002 -0.00009 -0.00007 2.85271 R4 2.60167 -0.00003 -0.00013 0.00027 0.00014 2.60181 R5 2.50071 0.00000 0.00002 -0.00007 -0.00005 2.50066 R6 2.04365 -0.00000 -0.00008 0.00020 0.00013 2.04378 R7 2.04174 0.00000 -0.00002 0.00005 0.00003 2.04177 R8 2.04448 -0.00000 0.00000 0.00001 0.00001 2.04449 R9 2.05319 0.00000 -0.00002 0.00005 0.00003 2.05323 R10 2.06479 -0.00001 0.00006 -0.00007 -0.00001 2.06477 R11 2.06260 0.00001 -0.00004 0.00003 -0.00000 2.06260 A1 2.05559 0.00003 -0.00011 0.00042 0.00031 2.05590 A2 2.16218 -0.00001 -0.00023 0.00048 0.00024 2.16242 A3 2.06537 -0.00003 0.00035 -0.00091 -0.00056 2.06481 A4 2.14896 0.00000 0.00054 -0.00136 -0.00082 2.14814 A5 2.10206 0.00002 -0.00026 0.00064 0.00036 2.10242 A6 2.03537 -0.00002 0.00030 -0.00086 -0.00058 2.03480 A7 2.14524 -0.00000 -0.00011 0.00022 0.00010 2.14534 A8 2.08745 0.00002 -0.00009 0.00030 0.00021 2.08767 A9 2.12126 0.00001 0.00003 -0.00002 0.00000 2.12126 A10 2.07445 -0.00002 0.00006 -0.00028 -0.00022 2.07423 A11 1.87951 0.00002 -0.00016 0.00050 0.00034 1.87985 A12 1.93695 -0.00001 0.00013 -0.00021 -0.00008 1.93686 A13 1.94719 -0.00001 0.00006 -0.00041 -0.00035 1.94684 A14 1.89911 0.00000 -0.00038 0.00015 -0.00024 1.89887 A15 1.91570 -0.00001 0.00029 0.00003 0.00031 1.91602 A16 1.88501 0.00001 0.00006 -0.00003 0.00003 1.88504 D1 -3.03687 -0.00058 0.00000 0.00000 -0.00000 -3.03687 D2 0.11465 -0.00035 -0.00051 0.00139 0.00088 0.11553 D3 -0.10888 0.00013 -0.00284 0.00104 -0.00179 -0.11067 D4 1.96800 0.00013 -0.00333 0.00141 -0.00192 1.96608 D5 -2.21212 0.00013 -0.00312 0.00094 -0.00218 -2.21431 D6 3.02213 -0.00012 -0.00229 -0.00044 -0.00273 3.01940 D7 -1.18417 -0.00011 -0.00278 -0.00008 -0.00286 -1.18703 D8 0.91888 -0.00011 -0.00257 -0.00054 -0.00312 0.91577 D9 -2.94239 0.00001 0.02276 0.00009 0.02285 -2.91954 D10 0.23270 0.00002 0.02613 0.00025 0.02638 0.25908 D11 -3.10848 0.00000 0.00308 0.00014 0.00323 -3.10525 D12 0.02516 0.00001 0.00252 0.00024 0.00276 0.02792 D13 -0.00256 -0.00001 -0.00050 -0.00005 -0.00055 -0.00310 D14 3.13108 -0.00000 -0.00106 0.00005 -0.00101 3.13007 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.043961 0.001800 NO RMS Displacement 0.014487 0.001200 NO Predicted change in Energy=-3.716270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.655392 -1.726442 0.618909 2 6 0 -0.088482 -0.813401 1.146435 3 8 0 1.271727 -0.910072 1.304765 4 6 0 2.015007 0.016650 2.000721 5 6 0 3.335534 0.018324 1.915263 6 1 0 3.907088 0.729936 2.493468 7 1 0 3.862621 -0.683906 1.283162 8 1 0 1.466073 0.701201 2.632976 9 6 0 -0.778494 0.438286 1.632249 10 1 0 -1.815840 0.388959 1.312866 11 1 0 -0.748512 0.503331 2.722531 12 1 0 -0.309790 1.337136 1.227631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197211 0.000000 3 O 2.202418 1.372801 0.000000 4 C 3.475457 2.417324 1.376820 0.000000 5 C 4.544473 3.606487 2.343913 1.323291 0.000000 6 H 5.510353 4.490097 3.323819 2.081237 1.080456 7 H 4.684075 3.955589 2.600837 2.102224 1.081896 8 H 3.801385 2.630677 2.097168 1.081520 2.115731 9 C 2.393337 1.509587 2.475626 2.849070 4.145081 10 H 2.510605 2.111193 3.349719 3.909879 5.199703 11 H 3.066885 2.157198 2.844141 2.897396 4.191223 12 H 3.142530 2.163419 2.749016 2.783169 3.937067 6 7 8 9 10 6 H 0.000000 7 H 1.861657 0.000000 8 H 2.445168 3.079604 0.000000 9 C 4.772991 4.787602 2.471570 0.000000 10 H 5.853375 5.779001 3.551217 1.086520 0.000000 11 H 4.666737 4.974321 2.225210 1.092632 1.771843 12 H 4.444446 4.636455 2.352253 1.091481 1.781711 11 12 11 H 0.000000 12 H 1.767041 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7155769 2.2699348 1.8311856 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9195684297 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.68D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000294 -0.011447 0.002034 Rot= 0.999999 0.001630 0.000141 0.000315 Ang= 0.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563954340 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000062584 0.000191716 -0.000410257 2 6 -0.000074119 -0.000159228 0.000382370 3 8 -0.000057937 -0.000248831 0.000372178 4 6 0.000064909 0.000211797 -0.000337096 5 6 -0.000009662 0.000001304 0.000001473 6 1 0.000000790 0.000003118 -0.000003216 7 1 0.000001457 -0.000000890 0.000002626 8 1 0.000000652 0.000004680 -0.000003238 9 6 -0.000008841 -0.000010941 -0.000001443 10 1 0.000004267 -0.000001115 -0.000002014 11 1 0.000012343 0.000005836 -0.000003174 12 1 0.000003558 0.000002554 0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410257 RMS 0.000144639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557424 RMS 0.000111284 Search for a local minimum. Step number 6 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.45D-07 DEPred=-3.72D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 3.57D-02 DXMaxT set to 6.48D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00324 0.02658 0.03135 0.03203 Eigenvalues --- 0.04664 0.05743 0.06356 0.10395 0.11054 Eigenvalues --- 0.12697 0.13113 0.14244 0.14326 0.19466 Eigenvalues --- 0.21353 0.22161 0.27700 0.33625 0.34307 Eigenvalues --- 0.34658 0.35023 0.35707 0.35805 0.36503 Eigenvalues --- 0.37592 0.47407 0.61728 0.952381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.58839437D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12133 -0.39539 0.32876 -0.01972 -0.03498 Iteration 1 RMS(Cart)= 0.00345347 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26240 0.00000 0.00002 -0.00001 0.00001 2.26241 R2 2.59422 0.00001 -0.00003 0.00004 0.00002 2.59423 R3 2.85271 -0.00001 -0.00000 -0.00002 -0.00003 2.85268 R4 2.60181 0.00001 -0.00003 -0.00001 -0.00004 2.60177 R5 2.50066 -0.00001 0.00001 -0.00001 -0.00000 2.50066 R6 2.04378 0.00000 -0.00002 -0.00001 -0.00003 2.04374 R7 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04176 R8 2.04449 0.00000 -0.00000 0.00000 -0.00000 2.04448 R9 2.05323 -0.00000 -0.00000 -0.00002 -0.00002 2.05321 R10 2.06477 -0.00000 -0.00003 -0.00000 -0.00003 2.06475 R11 2.06260 0.00000 0.00002 0.00001 0.00004 2.06264 A1 2.05590 0.00001 -0.00003 -0.00001 -0.00005 2.05585 A2 2.16242 0.00001 -0.00005 0.00005 0.00000 2.16242 A3 2.06481 -0.00002 0.00009 -0.00004 0.00004 2.06486 A4 2.14814 -0.00000 0.00016 0.00005 0.00022 2.14836 A5 2.10242 0.00000 -0.00003 -0.00003 -0.00006 2.10236 A6 2.03480 0.00000 0.00006 0.00006 0.00013 2.03493 A7 2.14534 -0.00000 -0.00001 -0.00003 -0.00004 2.14530 A8 2.08767 0.00000 0.00000 -0.00002 -0.00001 2.08765 A9 2.12126 0.00000 0.00002 0.00001 0.00002 2.12128 A10 2.07423 -0.00000 -0.00001 0.00001 -0.00001 2.07422 A11 1.87985 0.00000 -0.00002 0.00002 -0.00000 1.87985 A12 1.93686 -0.00000 0.00011 0.00001 0.00012 1.93698 A13 1.94684 -0.00000 -0.00008 -0.00003 -0.00011 1.94673 A14 1.89887 0.00001 0.00011 0.00007 0.00017 1.89904 A15 1.91602 0.00000 -0.00014 0.00003 -0.00011 1.91591 A16 1.88504 -0.00001 0.00003 -0.00010 -0.00007 1.88498 D1 -3.03687 -0.00056 -0.00000 0.00000 -0.00000 -3.03687 D2 0.11553 -0.00035 -0.00007 0.00002 -0.00005 0.11548 D3 -0.11067 0.00011 0.00164 -0.00001 0.00164 -0.10903 D4 1.96608 0.00012 0.00182 0.00009 0.00192 1.96800 D5 -2.21431 0.00011 0.00188 -0.00004 0.00183 -2.21247 D6 3.01940 -0.00011 0.00172 -0.00003 0.00169 3.02109 D7 -1.18703 -0.00010 0.00190 0.00007 0.00197 -1.18506 D8 0.91577 -0.00011 0.00196 -0.00007 0.00189 0.91765 D9 -2.91954 -0.00000 -0.00536 0.00006 -0.00530 -2.92484 D10 0.25908 -0.00001 -0.00614 -0.00003 -0.00617 0.25291 D11 -3.10525 -0.00001 -0.00077 -0.00009 -0.00086 -3.10611 D12 0.02792 -0.00000 -0.00059 -0.00009 -0.00068 0.02723 D13 -0.00310 -0.00000 0.00007 0.00001 0.00007 -0.00303 D14 3.13007 0.00000 0.00025 0.00000 0.00025 3.13032 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009725 0.001800 NO RMS Displacement 0.003453 0.001200 NO Predicted change in Energy=-4.245013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.654815 -1.725671 0.617214 2 6 0 -0.088359 -0.812699 1.145353 3 8 0 1.272092 -0.908256 1.302352 4 6 0 2.015338 0.018161 1.998703 5 6 0 3.336077 0.017131 1.916574 6 1 0 3.907505 0.729098 2.494463 7 1 0 3.863437 -0.687539 1.287427 8 1 0 1.466153 0.705361 2.627829 9 6 0 -0.779199 0.437668 1.633342 10 1 0 -1.817181 0.386886 1.316293 11 1 0 -0.746660 0.502481 2.723550 12 1 0 -0.312846 1.337381 1.227877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197215 0.000000 3 O 2.202397 1.372809 0.000000 4 C 3.475512 2.417452 1.376797 0.000000 5 C 4.544548 3.606959 2.343853 1.323290 0.000000 6 H 5.510419 4.490452 3.323772 2.081227 1.080455 7 H 4.684177 3.956329 2.600771 2.102236 1.081894 8 H 3.801447 2.630351 2.097215 1.081503 2.115694 9 C 2.393329 1.509573 2.475653 2.849370 4.146392 10 H 2.510519 2.111173 3.349805 3.910223 5.201261 11 H 3.067532 2.157258 2.843474 2.896308 4.189930 12 H 3.141996 2.163342 2.749629 2.784772 3.941066 6 7 8 9 10 6 H 0.000000 7 H 1.861650 0.000000 8 H 2.445107 3.079582 0.000000 9 C 4.774060 4.789553 2.470277 0.000000 10 H 5.854675 5.781405 3.549906 1.086511 0.000000 11 H 4.665306 4.973087 2.224154 1.092617 1.771933 12 H 4.448101 4.641679 2.350351 1.091499 1.781651 11 12 11 H 0.000000 12 H 1.767000 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7173221 2.2696732 1.8307394 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9160106918 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000160 0.003023 -0.000568 Rot= 1.000000 -0.000438 -0.000009 -0.000072 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563954382 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000062806 0.000200360 -0.000412582 2 6 -0.000056310 -0.000162570 0.000386554 3 8 -0.000063703 -0.000261795 0.000386609 4 6 0.000055166 0.000223617 -0.000356477 5 6 0.000001054 0.000000008 0.000000008 6 1 -0.000000361 0.000000521 0.000000046 7 1 0.000000679 0.000000050 0.000000959 8 1 0.000001850 0.000000640 -0.000000667 9 6 -0.000001653 -0.000000269 -0.000003690 10 1 0.000000573 -0.000001539 -0.000000551 11 1 0.000000084 0.000001810 0.000000025 12 1 -0.000000186 -0.000000833 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412582 RMS 0.000148656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568762 RMS 0.000113425 Search for a local minimum. Step number 7 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.22D-08 DEPred=-4.25D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 9.36D-03 DXMaxT set to 6.48D-01 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00320 0.02657 0.03104 0.03198 Eigenvalues --- 0.04664 0.05642 0.06267 0.10380 0.11069 Eigenvalues --- 0.12682 0.13065 0.14251 0.14359 0.19341 Eigenvalues --- 0.21164 0.22263 0.27752 0.33637 0.34312 Eigenvalues --- 0.34638 0.34978 0.35704 0.35764 0.36541 Eigenvalues --- 0.37726 0.47585 0.61743 0.952621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.24502868D-10. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.08991 -0.08521 -0.00470 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00024870 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26241 -0.00000 0.00000 0.00000 0.00000 2.26241 R2 2.59423 0.00000 0.00000 -0.00001 -0.00001 2.59423 R3 2.85268 -0.00000 -0.00000 0.00000 -0.00000 2.85268 R4 2.60177 0.00000 -0.00000 -0.00000 -0.00001 2.60176 R5 2.50066 0.00000 -0.00000 0.00000 0.00000 2.50066 R6 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R7 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R8 2.04448 0.00000 -0.00000 0.00000 0.00000 2.04448 R9 2.05321 -0.00000 -0.00000 -0.00000 -0.00000 2.05321 R10 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R11 2.06264 -0.00000 0.00000 -0.00000 0.00000 2.06264 A1 2.05585 -0.00000 -0.00000 -0.00000 -0.00001 2.05584 A2 2.16242 -0.00000 0.00000 -0.00001 -0.00001 2.16242 A3 2.06486 0.00000 0.00000 0.00001 0.00001 2.06487 A4 2.14836 0.00001 0.00002 0.00003 0.00005 2.14840 A5 2.10236 -0.00000 -0.00000 -0.00001 -0.00001 2.10235 A6 2.03493 0.00000 0.00001 0.00001 0.00002 2.03495 A7 2.14530 -0.00000 -0.00000 -0.00001 -0.00001 2.14529 A8 2.08765 -0.00000 -0.00000 -0.00000 -0.00000 2.08765 A9 2.12128 0.00000 0.00000 0.00000 0.00001 2.12129 A10 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A11 1.87985 -0.00000 0.00000 -0.00001 -0.00001 1.87984 A12 1.93698 0.00000 0.00001 0.00001 0.00002 1.93700 A13 1.94673 0.00000 -0.00001 0.00000 -0.00001 1.94672 A14 1.89904 0.00000 0.00001 -0.00001 0.00001 1.89905 A15 1.91591 0.00000 -0.00001 0.00001 -0.00000 1.91591 A16 1.88498 -0.00000 -0.00001 -0.00000 -0.00001 1.88496 D1 -3.03687 -0.00057 -0.00000 0.00000 -0.00000 -3.03687 D2 0.11548 -0.00036 -0.00000 0.00001 0.00001 0.11549 D3 -0.10903 0.00011 0.00014 0.00001 0.00015 -0.10888 D4 1.96800 0.00011 0.00016 0.00000 0.00017 1.96817 D5 -2.21247 0.00011 0.00015 0.00001 0.00016 -2.21231 D6 3.02109 -0.00011 0.00014 -0.00000 0.00014 3.02123 D7 -1.18506 -0.00011 0.00016 -0.00001 0.00015 -1.18491 D8 0.91765 -0.00011 0.00016 -0.00001 0.00015 0.91780 D9 -2.92484 -0.00000 -0.00037 -0.00001 -0.00038 -2.92521 D10 0.25291 0.00000 -0.00043 0.00000 -0.00043 0.25248 D11 -3.10611 0.00000 -0.00006 0.00002 -0.00004 -3.10615 D12 0.02723 0.00000 -0.00005 0.00001 -0.00003 0.02720 D13 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D14 3.13032 -0.00000 0.00002 -0.00000 0.00002 3.13033 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-5.299197D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1972 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3728 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3768 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3233 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0815 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.7914 -DE/DX = 0.0 ! ! A2 A(1,2,9) 123.8978 -DE/DX = 0.0 ! ! A3 A(3,2,9) 118.3076 -DE/DX = 0.0 ! ! A4 A(2,3,4) 123.0918 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.4564 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.5927 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9166 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6137 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5405 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8442 -DE/DX = 0.0 ! ! A11 A(2,9,10) 107.7074 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.9808 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.5392 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.8072 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.7735 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0011 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -174.0 -DE/DX = -0.0006 ! ! D2 D(9,2,3,4) 6.6164 -DE/DX = -0.0004 ! ! D3 D(1,2,9,10) -6.2471 -DE/DX = 0.0001 ! ! D4 D(1,2,9,11) 112.758 -DE/DX = 0.0001 ! ! D5 D(1,2,9,12) -126.7653 -DE/DX = 0.0001 ! ! D6 D(3,2,9,10) 173.0959 -DE/DX = -0.0001 ! ! D7 D(3,2,9,11) -67.899 -DE/DX = -0.0001 ! ! D8 D(3,2,9,12) 52.5777 -DE/DX = -0.0001 ! ! D9 D(2,3,4,5) -167.5807 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 14.4906 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.967 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.5604 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.1735 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.3539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02670889 RMS(Int)= 0.01017587 Iteration 2 RMS(Cart)= 0.00045817 RMS(Int)= 0.01016805 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.01016805 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016805 Iteration 1 RMS(Cart)= 0.01032906 RMS(Int)= 0.00393006 Iteration 2 RMS(Cart)= 0.00399327 RMS(Int)= 0.00437103 Iteration 3 RMS(Cart)= 0.00154312 RMS(Int)= 0.00474160 Iteration 4 RMS(Cart)= 0.00059624 RMS(Int)= 0.00490720 Iteration 5 RMS(Cart)= 0.00023037 RMS(Int)= 0.00497410 Iteration 6 RMS(Cart)= 0.00008901 RMS(Int)= 0.00500037 Iteration 7 RMS(Cart)= 0.00003439 RMS(Int)= 0.00501057 Iteration 8 RMS(Cart)= 0.00001329 RMS(Int)= 0.00501453 Iteration 9 RMS(Cart)= 0.00000513 RMS(Int)= 0.00501606 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00501665 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00501687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.662733 -1.744868 0.664206 2 6 0 -0.087545 -0.806319 1.135240 3 8 0 1.275284 -0.894433 1.275081 4 6 0 2.014877 0.002933 2.012279 5 6 0 3.334758 0.020868 1.918859 6 1 0 3.903775 0.708320 2.528052 7 1 0 3.863885 -0.644396 1.249415 8 1 0 1.464128 0.650525 2.680975 9 6 0 -0.776824 0.447751 1.615879 10 1 0 -1.823442 0.378980 1.332218 11 1 0 -0.711622 0.537943 2.702865 12 1 0 -0.332999 1.342695 1.175905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197326 0.000000 3 O 2.202798 1.372815 0.000000 4 C 3.470116 2.417491 1.376853 0.000000 5 C 4.546638 3.607001 2.343856 1.323305 0.000000 6 H 5.508635 4.490511 3.323811 2.081233 1.080503 7 H 4.695081 3.956394 2.600776 2.102339 1.081993 8 H 3.785341 2.630471 2.097402 1.081597 2.115784 9 C 2.392964 1.509573 2.475631 2.854574 4.144772 10 H 2.510820 2.111178 3.350664 3.916196 5.203789 11 H 3.061005 2.157304 2.835148 2.863030 4.153941 12 H 3.147000 2.163369 2.757018 2.829665 3.968835 6 7 8 9 10 6 H 0.000000 7 H 1.861813 0.000000 8 H 2.445118 3.079775 0.000000 9 C 4.775769 4.781555 2.489461 0.000000 10 H 5.859992 5.779260 3.563847 1.086555 0.000000 11 H 4.621848 4.944260 2.178771 1.092669 1.772029 12 H 4.492326 4.644111 2.444178 1.091551 1.781742 11 12 11 H 0.000000 12 H 1.767085 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7200923 2.2668289 1.8325443 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8931137472 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.003276 -0.025471 -0.002836 Rot= 0.999988 0.004850 -0.000574 0.000593 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563643248 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000425711 0.001440887 -0.003109090 2 6 -0.001179934 -0.002983922 0.006332908 3 8 0.000202053 -0.000136060 -0.000147026 4 6 0.000165135 0.000917105 -0.001602761 5 6 0.000055611 0.000090834 0.000049097 6 1 0.000011629 -0.000139233 0.000095658 7 1 -0.000034161 0.000082779 0.000004745 8 1 -0.000085681 -0.000027548 -0.000067159 9 6 0.000330681 0.000728544 -0.001543709 10 1 0.000000504 0.000077915 0.000001673 11 1 -0.000143862 -0.000232465 -0.000247411 12 1 0.000252314 0.000181164 0.000233076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006332908 RMS 0.001386671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051589 RMS 0.000744918 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00073 0.00320 0.02657 0.03105 0.03197 Eigenvalues --- 0.04664 0.05642 0.06267 0.10380 0.11069 Eigenvalues --- 0.12682 0.13063 0.14252 0.14360 0.19345 Eigenvalues --- 0.21165 0.22265 0.27752 0.33637 0.34322 Eigenvalues --- 0.34638 0.34978 0.35704 0.35769 0.36561 Eigenvalues --- 0.37727 0.47587 0.61744 0.952621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77714996D-04 EMin= 7.34808954D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07699268 RMS(Int)= 0.00253678 Iteration 2 RMS(Cart)= 0.00323597 RMS(Int)= 0.00009097 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00009089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009089 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26262 -0.00011 0.00000 -0.00065 -0.00065 2.26197 R2 2.59424 0.00009 0.00000 0.00166 0.00166 2.59590 R3 2.85268 -0.00007 0.00000 -0.00014 -0.00014 2.85254 R4 2.60188 -0.00015 0.00000 0.00077 0.00077 2.60265 R5 2.50068 0.00002 0.00000 -0.00027 -0.00027 2.50041 R6 2.04392 -0.00001 0.00000 0.00058 0.00058 2.04450 R7 2.04185 -0.00003 0.00000 0.00002 0.00002 2.04188 R8 2.04467 -0.00007 0.00000 -0.00014 -0.00014 2.04453 R9 2.05329 -0.00001 0.00000 0.00023 0.00023 2.05352 R10 2.06485 -0.00027 0.00000 0.00022 0.00022 2.06506 R11 2.06273 0.00016 0.00000 -0.00068 -0.00068 2.06206 A1 2.05631 0.00032 0.00000 0.00222 0.00189 2.05820 A2 2.16169 0.00035 0.00000 0.00314 0.00280 2.16449 A3 2.06482 -0.00060 0.00000 -0.00415 -0.00448 2.06034 A4 2.14833 -0.00044 0.00000 -0.00652 -0.00652 2.14181 A5 2.10227 0.00025 0.00000 0.00279 0.00276 2.10503 A6 2.03502 -0.00024 0.00000 -0.00368 -0.00371 2.03131 A7 2.14529 -0.00002 0.00000 0.00041 0.00038 2.14567 A8 2.08757 0.00002 0.00000 0.00048 0.00048 2.08805 A9 2.12129 -0.00001 0.00000 -0.00035 -0.00035 2.12094 A10 2.07429 -0.00002 0.00000 -0.00016 -0.00016 2.07413 A11 1.87981 0.00015 0.00000 0.00236 0.00236 1.88217 A12 1.93699 -0.00027 0.00000 -0.00392 -0.00392 1.93307 A13 1.94671 0.00013 0.00000 0.00133 0.00133 1.94804 A14 1.89907 -0.00005 0.00000 -0.00469 -0.00469 1.89438 A15 1.91593 0.00005 0.00000 0.00489 0.00488 1.92081 A16 1.88498 -0.00001 0.00000 -0.00006 -0.00006 1.88492 D1 -2.93215 -0.00305 0.00000 0.00000 0.00000 -2.93215 D2 0.18146 -0.00043 0.00000 0.04624 0.04622 0.22768 D3 -0.12952 0.00132 0.00000 -0.04472 -0.04471 -0.17423 D4 1.94753 0.00120 0.00000 -0.05123 -0.05122 1.89631 D5 -2.23295 0.00109 0.00000 -0.05308 -0.05308 -2.28602 D6 3.04187 -0.00147 0.00000 -0.09394 -0.09395 2.94792 D7 -1.16427 -0.00159 0.00000 -0.10045 -0.10046 -1.26473 D8 0.93844 -0.00171 0.00000 -0.10230 -0.10231 0.83613 D9 -2.92520 -0.00015 0.00000 0.07690 0.07692 -2.84829 D10 0.25249 -0.00001 0.00000 0.09138 0.09137 0.34386 D11 -3.10615 0.00022 0.00000 0.01504 0.01504 -3.09111 D12 0.02720 0.00012 0.00000 0.01098 0.01099 0.03819 D13 -0.00302 0.00008 0.00000 -0.00046 -0.00047 -0.00348 D14 3.13033 -0.00002 0.00000 -0.00452 -0.00453 3.12581 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.172797 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-1.463769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.680227 -1.763880 0.708417 2 6 0 -0.095113 -0.829185 1.173981 3 8 0 1.268281 -0.926823 1.310571 4 6 0 2.009173 -0.027310 2.044604 5 6 0 3.321111 0.049295 1.890641 6 1 0 3.892829 0.727336 2.507822 7 1 0 3.842153 -0.561579 1.165454 8 1 0 1.466833 0.561975 2.772012 9 6 0 -0.760507 0.457924 1.597285 10 1 0 -1.786782 0.435062 1.240778 11 1 0 -0.772891 0.547565 2.686316 12 1 0 -0.243319 1.329620 1.193097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196981 0.000000 3 O 2.204527 1.373693 0.000000 4 C 3.468998 2.414334 1.377262 0.000000 5 C 4.549282 3.599433 2.345933 1.323161 0.000000 6 H 5.509706 4.483924 3.325343 2.081399 1.080514 7 H 4.701737 3.946359 2.603705 2.101943 1.081919 8 H 3.778610 2.632243 2.095651 1.081902 2.116129 9 C 2.394357 1.509498 2.472996 2.847222 4.112498 10 H 2.518574 2.112942 3.345596 3.907583 5.163498 11 H 3.043591 2.154525 2.869299 2.912414 4.200264 12 H 3.161573 2.163970 2.718505 2.764063 3.851099 6 7 8 9 10 6 H 0.000000 7 H 1.861671 0.000000 8 H 2.445935 3.079862 0.000000 9 C 4.749231 4.733956 2.520288 0.000000 10 H 5.826561 5.716982 3.598166 1.086674 0.000000 11 H 4.672592 4.984160 2.241409 1.092785 1.769241 12 H 4.381663 4.502053 2.450892 1.091194 1.784597 11 12 11 H 0.000000 12 H 1.766850 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6925184 2.2710801 1.8421010 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9677595468 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.31D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.013724 -0.067802 0.015951 Rot= 0.999952 0.009635 -0.001121 0.001062 Ang= 1.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563778924 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000147544 0.000439666 -0.000984931 2 6 -0.000185839 -0.000404143 0.000760314 3 8 -0.000125088 -0.000730869 0.000942756 4 6 -0.000006081 0.000546608 -0.000936315 5 6 -0.000004377 0.000037491 0.000025235 6 1 0.000003111 -0.000006120 -0.000022133 7 1 0.000020888 -0.000009635 -0.000003845 8 1 -0.000146511 0.000083814 0.000010552 9 6 0.000161032 0.000008013 0.000168090 10 1 0.000032426 -0.000023754 -0.000044094 11 1 0.000051740 0.000044517 0.000033700 12 1 0.000051157 0.000014411 0.000050671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984931 RMS 0.000360399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481036 RMS 0.000351604 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-04 DEPred=-1.46D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.0900D+00 6.9561D-01 Trust test= 9.27D-01 RLast= 2.32D-01 DXMaxT set to 6.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00309 0.02660 0.03142 0.03220 Eigenvalues --- 0.04676 0.05656 0.06249 0.10379 0.11068 Eigenvalues --- 0.12679 0.13072 0.14250 0.14356 0.19319 Eigenvalues --- 0.21165 0.22249 0.27707 0.33615 0.34308 Eigenvalues --- 0.34650 0.34978 0.35705 0.35745 0.36515 Eigenvalues --- 0.37731 0.47576 0.61743 0.952611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.54666551D-06 EMin= 8.20130010D-04 Quartic linear search produced a step of -0.03387. Iteration 1 RMS(Cart)= 0.01983936 RMS(Int)= 0.00016917 Iteration 2 RMS(Cart)= 0.00024023 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26197 -0.00003 0.00002 -0.00013 -0.00011 2.26186 R2 2.59590 -0.00025 -0.00006 -0.00005 -0.00011 2.59579 R3 2.85254 -0.00004 0.00000 0.00014 0.00014 2.85268 R4 2.60265 -0.00014 -0.00003 -0.00039 -0.00041 2.60223 R5 2.50041 0.00002 0.00001 0.00008 0.00009 2.50050 R6 2.04450 0.00013 -0.00002 -0.00001 -0.00003 2.04447 R7 2.04188 -0.00001 -0.00000 -0.00009 -0.00009 2.04179 R8 2.04453 0.00002 0.00000 0.00003 0.00004 2.04457 R9 2.05352 -0.00002 -0.00001 -0.00005 -0.00005 2.05346 R10 2.06506 0.00004 -0.00001 0.00008 0.00008 2.06514 R11 2.06206 0.00002 0.00002 -0.00003 -0.00001 2.06205 A1 2.05820 0.00032 -0.00006 0.00042 0.00036 2.05856 A2 2.16449 0.00031 -0.00009 0.00056 0.00048 2.16497 A3 2.06034 -0.00063 0.00015 -0.00097 -0.00081 2.05953 A4 2.14181 -0.00084 0.00022 -0.00102 -0.00080 2.14101 A5 2.10503 0.00008 -0.00009 0.00009 -0.00001 2.10502 A6 2.03131 -0.00013 0.00013 0.00014 0.00027 2.03158 A7 2.14567 0.00005 -0.00001 -0.00002 -0.00004 2.14563 A8 2.08805 0.00001 -0.00002 -0.00007 -0.00008 2.08797 A9 2.12094 0.00001 0.00001 0.00018 0.00019 2.12113 A10 2.07413 -0.00002 0.00001 -0.00010 -0.00010 2.07403 A11 1.88217 -0.00005 -0.00008 -0.00036 -0.00044 1.88173 A12 1.93307 0.00002 0.00013 -0.00039 -0.00026 1.93281 A13 1.94804 -0.00001 -0.00004 0.00074 0.00070 1.94874 A14 1.89438 0.00005 0.00016 0.00046 0.00062 1.89500 A15 1.92081 0.00004 -0.00017 -0.00010 -0.00027 1.92054 A16 1.88492 -0.00005 0.00000 -0.00034 -0.00034 1.88458 D1 -2.93215 -0.00148 -0.00000 0.00000 -0.00000 -2.93215 D2 0.22768 -0.00105 -0.00157 -0.00049 -0.00206 0.22562 D3 -0.17423 0.00020 0.00151 -0.00338 -0.00187 -0.17609 D4 1.89631 0.00025 0.00173 -0.00327 -0.00153 1.89477 D5 -2.28602 0.00020 0.00180 -0.00347 -0.00167 -2.28770 D6 2.94792 -0.00026 0.00318 -0.00286 0.00033 2.94825 D7 -1.26473 -0.00021 0.00340 -0.00275 0.00066 -1.26407 D8 0.83613 -0.00027 0.00346 -0.00295 0.00052 0.83664 D9 -2.84829 -0.00003 -0.00260 -0.02896 -0.03156 -2.87985 D10 0.34386 -0.00009 -0.00309 -0.03345 -0.03654 0.30732 D11 -3.09111 -0.00004 -0.00051 -0.00402 -0.00453 -3.09564 D12 0.03819 -0.00004 -0.00037 -0.00332 -0.00369 0.03449 D13 -0.00348 0.00002 0.00002 0.00077 0.00079 -0.00270 D14 3.12581 0.00002 0.00015 0.00147 0.00163 3.12743 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.061486 0.001800 NO RMS Displacement 0.019833 0.001200 NO Predicted change in Energy=-3.481826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.677633 -1.761933 0.701792 2 6 0 -0.094375 -0.826696 1.168449 3 8 0 1.270203 -0.917885 1.296836 4 6 0 2.009555 -0.017635 2.031107 5 6 0 3.324516 0.042767 1.896519 6 1 0 3.893647 0.725148 2.511221 7 1 0 3.850352 -0.584992 1.189406 8 1 0 1.462238 0.589933 2.739475 9 6 0 -0.763253 0.454406 1.604558 10 1 0 -1.791471 0.428650 1.253984 11 1 0 -0.768951 0.536528 2.694279 12 1 0 -0.253286 1.331709 1.203350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196924 0.000000 3 O 2.204668 1.373635 0.000000 4 C 3.468521 2.413562 1.377042 0.000000 5 C 4.549891 3.602065 2.345778 1.323210 0.000000 6 H 5.509647 4.485039 3.325169 2.081355 1.080469 7 H 4.703786 3.952181 2.603753 2.102115 1.081940 8 H 3.776569 2.626405 2.095614 1.081887 2.116139 9 C 2.394677 1.509573 2.472411 2.844860 4.118803 10 H 2.518771 2.112663 3.344972 3.905239 5.170598 11 H 3.043233 2.154435 2.868155 2.909810 4.199607 12 H 3.162634 2.164529 2.718535 2.761587 3.865556 6 7 8 9 10 6 H 0.000000 7 H 1.861595 0.000000 8 H 2.445840 3.079975 0.000000 9 C 4.752058 4.747425 2.501842 0.000000 10 H 5.830019 5.732522 3.580407 1.086646 0.000000 11 H 4.670001 4.986022 2.232286 1.092825 1.769642 12 H 4.390387 4.529214 2.419284 1.091189 1.784402 11 12 11 H 0.000000 12 H 1.766661 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7045622 2.2711199 1.8398773 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9803093054 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.15D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000842 0.013444 -0.002649 Rot= 0.999998 -0.002021 -0.000313 -0.000447 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563781356 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000123937 0.000467544 -0.001083425 2 6 -0.000048776 -0.000267616 0.000988052 3 8 -0.000129498 -0.000805343 0.000990340 4 6 0.000075984 0.000643916 -0.000916662 5 6 0.000001468 -0.000018482 -0.000022576 6 1 0.000002403 0.000000253 0.000001615 7 1 0.000003588 0.000004632 0.000002600 8 1 0.000032256 -0.000017102 0.000009180 9 6 -0.000010721 -0.000005647 0.000049392 10 1 -0.000004118 -0.000002787 -0.000000400 11 1 -0.000038917 0.000007100 -0.000001182 12 1 -0.000007606 -0.000006467 -0.000016934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083425 RMS 0.000386282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476634 RMS 0.000296240 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-06 DEPred=-3.48D-06 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 1.1699D+00 1.4654D-01 Trust test= 6.99D-01 RLast= 4.88D-02 DXMaxT set to 6.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00107 0.00301 0.02660 0.03144 0.03219 Eigenvalues --- 0.04678 0.05671 0.06267 0.10378 0.11065 Eigenvalues --- 0.12681 0.13067 0.14246 0.14342 0.19421 Eigenvalues --- 0.21155 0.22446 0.27708 0.33645 0.34302 Eigenvalues --- 0.34693 0.34979 0.35706 0.35782 0.36555 Eigenvalues --- 0.38235 0.46829 0.61743 0.952481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.11584966D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51472 0.48528 Iteration 1 RMS(Cart)= 0.00977358 RMS(Int)= 0.00003684 Iteration 2 RMS(Cart)= 0.00005418 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26186 -0.00000 0.00005 -0.00007 -0.00001 2.26184 R2 2.59579 0.00001 0.00005 -0.00007 -0.00002 2.59577 R3 2.85268 0.00003 -0.00007 0.00013 0.00006 2.85274 R4 2.60223 -0.00003 0.00020 -0.00011 0.00009 2.60232 R5 2.50050 0.00001 -0.00005 0.00003 -0.00002 2.50048 R6 2.04447 -0.00002 0.00001 0.00007 0.00008 2.04455 R7 2.04179 0.00000 0.00004 -0.00002 0.00002 2.04181 R8 2.04457 -0.00000 -0.00002 0.00002 0.00001 2.04458 R9 2.05346 0.00000 0.00003 0.00000 0.00003 2.05349 R10 2.06514 -0.00000 -0.00004 0.00008 0.00004 2.06518 R11 2.06205 -0.00000 0.00000 -0.00004 -0.00004 2.06201 A1 2.05856 -0.00004 -0.00018 0.00034 0.00016 2.05872 A2 2.16497 -0.00008 -0.00023 0.00027 0.00004 2.16501 A3 2.05953 0.00011 0.00039 -0.00058 -0.00019 2.05934 A4 2.14101 0.00010 0.00039 -0.00101 -0.00062 2.14039 A5 2.10502 -0.00004 0.00000 0.00007 0.00008 2.10510 A6 2.03158 0.00005 -0.00013 -0.00010 -0.00023 2.03134 A7 2.14563 -0.00000 0.00002 0.00004 0.00006 2.14569 A8 2.08797 -0.00000 0.00004 0.00002 0.00006 2.08803 A9 2.12113 0.00001 -0.00009 0.00008 -0.00001 2.12112 A10 2.07403 -0.00000 0.00005 -0.00010 -0.00005 2.07398 A11 1.88173 -0.00002 0.00021 -0.00023 -0.00002 1.88171 A12 1.93281 0.00004 0.00013 -0.00023 -0.00010 1.93271 A13 1.94874 -0.00001 -0.00034 0.00046 0.00012 1.94885 A14 1.89500 -0.00002 -0.00030 0.00001 -0.00029 1.89471 A15 1.92054 -0.00000 0.00013 0.00010 0.00023 1.92076 A16 1.88458 0.00001 0.00017 -0.00011 0.00006 1.88463 D1 -2.93215 -0.00148 0.00000 0.00000 -0.00000 -2.93215 D2 0.22562 -0.00095 0.00100 -0.00168 -0.00068 0.22494 D3 -0.17609 0.00028 0.00091 -0.00489 -0.00399 -0.18008 D4 1.89477 0.00026 0.00074 -0.00515 -0.00441 1.89037 D5 -2.28770 0.00030 0.00081 -0.00514 -0.00433 -2.29203 D6 2.94825 -0.00029 -0.00016 -0.00310 -0.00326 2.94499 D7 -1.26407 -0.00030 -0.00032 -0.00336 -0.00368 -1.26775 D8 0.83664 -0.00027 -0.00025 -0.00335 -0.00360 0.83304 D9 -2.87985 0.00002 0.01532 0.00049 0.01581 -2.86404 D10 0.30732 0.00003 0.01773 0.00032 0.01806 0.32538 D11 -3.09564 0.00001 0.00220 -0.00010 0.00210 -3.09353 D12 0.03449 0.00001 0.00179 -0.00010 0.00169 0.03619 D13 -0.00270 -0.00000 -0.00038 0.00008 -0.00030 -0.00299 D14 3.12743 -0.00000 -0.00079 0.00008 -0.00071 3.12673 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.026509 0.001800 NO RMS Displacement 0.009778 0.001200 NO Predicted change in Energy=-4.542682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.679768 -1.763539 0.706180 2 6 0 -0.094750 -0.828511 1.171030 3 8 0 1.269164 -0.923455 1.303583 4 6 0 2.008561 -0.022354 2.036850 5 6 0 3.322139 0.046444 1.893198 6 1 0 3.891920 0.727822 2.508429 7 1 0 3.846394 -0.573744 1.178269 8 1 0 1.462934 0.577040 2.753502 9 6 0 -0.760722 0.456048 1.601488 10 1 0 -1.787088 0.434001 1.245234 11 1 0 -0.772452 0.539567 2.691075 12 1 0 -0.244789 1.330681 1.202139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196917 0.000000 3 O 2.204760 1.373625 0.000000 4 C 3.468360 2.413182 1.377088 0.000000 5 C 4.549759 3.600306 2.345860 1.323199 0.000000 6 H 5.509565 4.483786 3.325239 2.081392 1.080479 7 H 4.703681 3.949376 2.603865 2.102099 1.081943 8 H 3.776375 2.627959 2.095542 1.081930 2.116200 9 C 2.394722 1.509604 2.472288 2.843824 4.113712 10 H 2.519111 2.112689 3.344663 3.904084 5.164713 11 H 3.041824 2.154403 2.869453 2.911666 4.200649 12 H 3.163760 2.164622 2.717254 2.757722 3.853545 6 7 8 9 10 6 H 0.000000 7 H 1.861578 0.000000 8 H 2.445970 3.080024 0.000000 9 C 4.747997 4.739736 2.507274 0.000000 10 H 5.825215 5.723299 3.585802 1.086660 0.000000 11 H 4.671741 4.986159 2.236571 1.092846 1.769487 12 H 4.379748 4.512780 2.427142 1.091169 1.784539 11 12 11 H 0.000000 12 H 1.766697 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6990415 2.2720691 1.8415190 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9941574341 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.22D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000403 -0.008102 0.001430 Rot= 0.999999 0.001166 0.000068 0.000227 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563781777 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000133935 0.000465756 -0.001114333 2 6 -0.000113300 -0.000311331 0.001096239 3 8 -0.000149090 -0.000770626 0.000922108 4 6 0.000141998 0.000616473 -0.000892663 5 6 -0.000002796 -0.000000012 -0.000000579 6 1 0.000004550 0.000001179 0.000000292 7 1 0.000000301 0.000000818 0.000001044 8 1 0.000001212 0.000000504 -0.000001470 9 6 -0.000002905 -0.000001613 0.000003494 10 1 -0.000004006 0.000004624 -0.000001034 11 1 -0.000004213 -0.000004457 -0.000004659 12 1 -0.000005687 -0.000001315 -0.000008439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114333 RMS 0.000389151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480145 RMS 0.000295274 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.21D-07 DEPred=-4.54D-07 R= 9.27D-01 Trust test= 9.27D-01 RLast= 2.60D-02 DXMaxT set to 6.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00122 0.00301 0.02661 0.03172 0.03284 Eigenvalues --- 0.04680 0.05661 0.06212 0.10381 0.11059 Eigenvalues --- 0.12675 0.13065 0.14253 0.14327 0.19348 Eigenvalues --- 0.21205 0.22384 0.27705 0.33637 0.34299 Eigenvalues --- 0.34672 0.34975 0.35706 0.35769 0.36554 Eigenvalues --- 0.38045 0.47105 0.61744 0.952581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.52505422D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82859 0.13320 0.03821 Iteration 1 RMS(Cart)= 0.00098127 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26184 0.00000 0.00001 0.00001 0.00001 2.26186 R2 2.59577 0.00001 0.00001 -0.00003 -0.00002 2.59575 R3 2.85274 0.00000 -0.00002 0.00002 0.00000 2.85274 R4 2.60232 0.00001 0.00000 -0.00000 -0.00000 2.60232 R5 2.50048 0.00000 -0.00000 0.00001 0.00001 2.50049 R6 2.04455 -0.00000 -0.00001 0.00001 -0.00001 2.04455 R7 2.04181 0.00000 -0.00000 0.00001 0.00001 2.04182 R8 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04457 R9 2.05349 0.00000 -0.00000 0.00001 0.00001 2.05350 R10 2.06518 -0.00001 -0.00001 -0.00001 -0.00002 2.06516 R11 2.06201 -0.00000 0.00001 -0.00000 0.00001 2.06202 A1 2.05872 -0.00000 -0.00004 0.00000 -0.00004 2.05869 A2 2.16501 -0.00003 -0.00002 -0.00007 -0.00009 2.16492 A3 2.05934 0.00003 0.00006 0.00007 0.00013 2.05947 A4 2.14039 0.00003 0.00014 0.00000 0.00014 2.14053 A5 2.10510 0.00000 -0.00001 -0.00001 -0.00002 2.10507 A6 2.03134 0.00000 0.00003 -0.00000 0.00003 2.03137 A7 2.14569 -0.00000 -0.00001 0.00001 0.00000 2.14570 A8 2.08803 0.00000 -0.00001 0.00002 0.00001 2.08804 A9 2.12112 -0.00000 -0.00000 0.00000 -0.00000 2.12112 A10 2.07398 -0.00000 0.00001 -0.00002 -0.00001 2.07397 A11 1.88171 0.00000 0.00002 -0.00004 -0.00002 1.88170 A12 1.93271 -0.00000 0.00003 0.00006 0.00009 1.93279 A13 1.94885 -0.00000 -0.00005 -0.00001 -0.00006 1.94879 A14 1.89471 -0.00000 0.00003 -0.00003 -0.00000 1.89471 A15 1.92076 -0.00001 -0.00003 -0.00006 -0.00009 1.92068 A16 1.88463 0.00001 0.00000 0.00007 0.00008 1.88471 D1 -2.93215 -0.00148 0.00000 0.00000 -0.00000 -2.93215 D2 0.22494 -0.00093 0.00020 -0.00002 0.00017 0.22511 D3 -0.18008 0.00029 0.00075 -0.00004 0.00071 -0.17936 D4 1.89037 0.00029 0.00081 -0.00006 0.00075 1.89112 D5 -2.29203 0.00030 0.00081 0.00006 0.00087 -2.29116 D6 2.94499 -0.00030 0.00055 -0.00001 0.00053 2.94552 D7 -1.26775 -0.00030 0.00061 -0.00003 0.00057 -1.26718 D8 0.83304 -0.00029 0.00060 0.00009 0.00069 0.83373 D9 -2.86404 0.00000 -0.00150 0.00003 -0.00147 -2.86552 D10 0.32538 -0.00000 -0.00170 -0.00002 -0.00172 0.32366 D11 -3.09353 -0.00000 -0.00019 -0.00003 -0.00022 -3.09375 D12 0.03619 -0.00000 -0.00015 -0.00003 -0.00018 0.03600 D13 -0.00299 0.00000 0.00002 0.00002 0.00004 -0.00295 D14 3.12673 0.00000 0.00006 0.00002 0.00008 3.12680 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002237 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-1.128870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.679483 -1.763289 0.705678 2 6 0 -0.094675 -0.828259 1.170808 3 8 0 1.269291 -0.922831 1.302966 4 6 0 2.008753 -0.021926 2.036406 5 6 0 3.322463 0.046038 1.893537 6 1 0 3.892265 0.727419 2.508752 7 1 0 3.846801 -0.574814 1.179249 8 1 0 1.463018 0.578193 2.752364 9 6 0 -0.761090 0.455906 1.601758 10 1 0 -1.787686 0.433270 1.246187 11 1 0 -0.772142 0.539485 2.691338 12 1 0 -0.245973 1.330806 1.201933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196924 0.000000 3 O 2.204732 1.373613 0.000000 4 C 3.468400 2.413264 1.377087 0.000000 5 C 4.549753 3.600496 2.345847 1.323202 0.000000 6 H 5.509590 4.483963 3.325243 2.081405 1.080483 7 H 4.703615 3.949625 2.603840 2.102100 1.081940 8 H 3.776476 2.627895 2.095557 1.081927 2.116202 9 C 2.394670 1.509605 2.472375 2.844165 4.114430 10 H 2.518955 2.112681 3.344748 3.904433 5.165523 11 H 3.042071 2.154460 2.869389 2.911614 4.200687 12 H 3.163483 2.164583 2.717556 2.758626 3.855215 6 7 8 9 10 6 H 0.000000 7 H 1.861573 0.000000 8 H 2.445988 3.080022 0.000000 9 C 4.748692 4.740629 2.507091 0.000000 10 H 5.826014 5.724347 3.585616 1.086665 0.000000 11 H 4.671761 4.986252 2.236328 1.092837 1.769483 12 H 4.381423 4.514721 2.427120 1.091172 1.784491 11 12 11 H 0.000000 12 H 1.766740 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6995901 2.2718746 1.8413024 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9907720736 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.21D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000128 0.000928 -0.000117 Rot= 1.000000 -0.000128 -0.000000 -0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563781788 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000138435 0.000463139 -0.001107412 2 6 -0.000125409 -0.000314769 0.001073393 3 8 -0.000142934 -0.000771857 0.000932652 4 6 0.000130456 0.000623210 -0.000899387 5 6 -0.000002954 0.000000259 0.000000806 6 1 0.000000945 -0.000000646 -0.000000434 7 1 0.000000570 0.000000022 -0.000000169 8 1 0.000000631 -0.000000120 -0.000000383 9 6 0.000000693 -0.000000431 0.000004453 10 1 0.000000211 0.000000728 -0.000000974 11 1 -0.000000406 -0.000000336 -0.000001499 12 1 -0.000000239 0.000000801 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107412 RMS 0.000388279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481273 RMS 0.000295368 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.08D-08 DEPred=-1.13D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 2.87D-03 DXMaxT set to 6.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00125 0.00308 0.02659 0.03173 0.03265 Eigenvalues --- 0.04679 0.05662 0.06093 0.10389 0.10986 Eigenvalues --- 0.12680 0.13065 0.14235 0.14303 0.19364 Eigenvalues --- 0.21161 0.22401 0.27833 0.33671 0.34293 Eigenvalues --- 0.34608 0.34968 0.35707 0.35827 0.36546 Eigenvalues --- 0.38030 0.47672 0.61848 0.952341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.64224796D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.84371 0.14529 0.01100 0.00000 Iteration 1 RMS(Cart)= 0.00005264 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26186 0.00000 -0.00000 0.00000 0.00000 2.26186 R2 2.59575 0.00000 0.00000 -0.00000 -0.00000 2.59575 R3 2.85274 0.00000 -0.00000 0.00000 0.00000 2.85274 R4 2.60232 -0.00000 -0.00000 -0.00000 -0.00000 2.60232 R5 2.50049 -0.00000 -0.00000 -0.00000 -0.00000 2.50049 R6 2.04455 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R7 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R8 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 R9 2.05350 0.00000 -0.00000 0.00000 0.00000 2.05350 R10 2.06516 -0.00000 0.00000 -0.00001 -0.00000 2.06516 R11 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 A1 2.05869 0.00001 0.00000 -0.00000 0.00000 2.05869 A2 2.16492 -0.00001 0.00001 -0.00002 -0.00000 2.16491 A3 2.05947 -0.00000 -0.00002 0.00002 -0.00000 2.05946 A4 2.14053 -0.00000 -0.00002 0.00001 -0.00000 2.14052 A5 2.10507 0.00000 0.00000 -0.00000 0.00000 2.10508 A6 2.03137 0.00000 -0.00000 0.00000 -0.00000 2.03137 A7 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A8 2.08804 0.00000 -0.00000 0.00001 0.00001 2.08805 A9 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A10 2.07397 -0.00000 0.00000 -0.00001 -0.00001 2.07396 A11 1.88170 -0.00000 0.00000 -0.00001 -0.00000 1.88169 A12 1.93279 0.00000 -0.00001 0.00001 -0.00000 1.93279 A13 1.94879 0.00000 0.00001 -0.00000 0.00001 1.94880 A14 1.89471 0.00000 0.00000 -0.00000 0.00000 1.89471 A15 1.92068 -0.00000 0.00001 -0.00002 -0.00001 1.92067 A16 1.88471 0.00000 -0.00001 0.00002 0.00001 1.88472 D1 -2.93215 -0.00148 0.00000 0.00000 -0.00000 -2.93215 D2 0.22511 -0.00093 -0.00002 0.00002 -0.00000 0.22511 D3 -0.17936 0.00029 -0.00007 -0.00001 -0.00008 -0.17944 D4 1.89112 0.00029 -0.00007 -0.00001 -0.00008 1.89104 D5 -2.29116 0.00029 -0.00009 0.00002 -0.00007 -2.29122 D6 2.94552 -0.00029 -0.00005 -0.00003 -0.00008 2.94544 D7 -1.26718 -0.00029 -0.00005 -0.00003 -0.00008 -1.26726 D8 0.83373 -0.00029 -0.00007 0.00000 -0.00006 0.83366 D9 -2.86552 0.00000 0.00006 0.00000 0.00006 -2.86546 D10 0.32366 -0.00000 0.00007 -0.00001 0.00006 0.32372 D11 -3.09375 0.00000 0.00001 -0.00000 0.00001 -3.09374 D12 0.03600 0.00000 0.00001 -0.00000 0.00001 0.03601 D13 -0.00295 0.00000 -0.00000 0.00001 0.00000 -0.00295 D14 3.12680 0.00000 -0.00000 0.00001 0.00000 3.12680 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.832748D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1969 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3736 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3771 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3232 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.9541 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.0405 -DE/DX = 0.0 ! ! A3 A(3,2,9) 117.9987 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.6432 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.6119 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.3891 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9394 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.636 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.531 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8296 -DE/DX = 0.0 ! ! A11 A(2,9,10) 107.8133 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.741 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.6576 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.5588 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.0467 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.9857 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -168.0 -DE/DX = -0.0015 ! ! D2 D(9,2,3,4) 12.8981 -DE/DX = -0.0009 ! ! D3 D(1,2,9,10) -10.2768 -DE/DX = 0.0003 ! ! D4 D(1,2,9,11) 108.3532 -DE/DX = 0.0003 ! ! D5 D(1,2,9,12) -131.2736 -DE/DX = 0.0003 ! ! D6 D(3,2,9,10) 168.7658 -DE/DX = -0.0003 ! ! D7 D(3,2,9,11) -72.6042 -DE/DX = -0.0003 ! ! D8 D(3,2,9,12) 47.769 -DE/DX = -0.0003 ! ! D9 D(2,3,4,5) -164.1819 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 18.5444 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.2589 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.0628 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.1691 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.1526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02686606 RMS(Int)= 0.01017649 Iteration 2 RMS(Cart)= 0.00046071 RMS(Int)= 0.01016863 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.01016863 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016863 Iteration 1 RMS(Cart)= 0.01039307 RMS(Int)= 0.00393099 Iteration 2 RMS(Cart)= 0.00401901 RMS(Int)= 0.00437212 Iteration 3 RMS(Cart)= 0.00155344 RMS(Int)= 0.00474289 Iteration 4 RMS(Cart)= 0.00060038 RMS(Int)= 0.00490862 Iteration 5 RMS(Cart)= 0.00023203 RMS(Int)= 0.00497559 Iteration 6 RMS(Cart)= 0.00008967 RMS(Int)= 0.00500189 Iteration 7 RMS(Cart)= 0.00003465 RMS(Int)= 0.00501211 Iteration 8 RMS(Cart)= 0.00001339 RMS(Int)= 0.00501607 Iteration 9 RMS(Cart)= 0.00000518 RMS(Int)= 0.00501760 Iteration 10 RMS(Cart)= 0.00000200 RMS(Int)= 0.00501820 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00501842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.685554 -1.779504 0.755644 2 6 0 -0.093954 -0.821305 1.161555 3 8 0 1.272118 -0.908309 1.276068 4 6 0 2.009622 -0.038713 2.048350 5 6 0 3.321135 0.050339 1.897025 6 1 0 3.890051 0.705018 2.541445 7 1 0 3.844694 -0.527286 1.146664 8 1 0 1.464896 0.517897 2.799503 9 6 0 -0.759967 0.465922 1.583916 10 1 0 -1.796916 0.425059 1.261409 11 1 0 -0.737840 0.574509 2.671170 12 1 0 -0.266745 1.336372 1.148227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197037 0.000000 3 O 2.205062 1.373622 0.000000 4 C 3.459106 2.413274 1.377146 0.000000 5 C 4.550234 3.600488 2.345861 1.323214 0.000000 6 H 5.504370 4.483978 3.325293 2.081415 1.080531 7 H 4.716364 3.949635 2.603857 2.102196 1.082037 8 H 3.752312 2.627994 2.095730 1.082022 2.116294 9 C 2.394475 1.509608 2.472378 2.853240 4.114139 10 H 2.520124 2.112693 3.346200 3.914600 5.170964 11 H 3.035350 2.154489 2.860942 2.883139 4.165253 12 H 3.168313 2.164626 2.724525 2.807655 3.884258 6 7 8 9 10 6 H 0.000000 7 H 1.861731 0.000000 8 H 2.446013 3.080214 0.000000 9 C 4.753597 4.730808 2.535817 0.000000 10 H 5.835962 5.722577 3.607460 1.086712 0.000000 11 H 4.631547 4.953552 2.207197 1.092887 1.769577 12 H 4.429290 4.514106 2.528873 1.091227 1.784580 11 12 11 H 0.000000 12 H 1.766839 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6944520 2.2683730 1.8442227 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9565614431 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.35D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.003174 -0.024970 -0.001915 Rot= 0.999988 0.004892 -0.000634 0.000610 Ang= 0.57 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563324093 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000322092 0.001571238 -0.003815034 2 6 -0.001223379 -0.002830674 0.007110101 3 8 0.000311687 -0.000714564 0.000287152 4 6 0.000161229 0.001318808 -0.002094588 5 6 0.000071252 0.000120687 0.000075765 6 1 0.000022930 -0.000141988 0.000076836 7 1 -0.000039122 0.000076707 0.000016651 8 1 -0.000172797 -0.000008889 -0.000051606 9 6 0.000366587 0.000595518 -0.001593348 10 1 -0.000015972 0.000121303 0.000001593 11 1 -0.000026684 -0.000251571 -0.000227855 12 1 0.000222176 0.000143425 0.000214333 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110101 RMS 0.001558128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003846477 RMS 0.000898711 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00125 0.00308 0.02660 0.03174 0.03264 Eigenvalues --- 0.04679 0.05662 0.06093 0.10389 0.10986 Eigenvalues --- 0.12680 0.13064 0.14236 0.14305 0.19367 Eigenvalues --- 0.21162 0.22403 0.27834 0.33671 0.34304 Eigenvalues --- 0.34607 0.34968 0.35707 0.35833 0.36567 Eigenvalues --- 0.38035 0.47672 0.61848 0.952341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.37073425D-04 EMin= 1.24941746D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04435679 RMS(Int)= 0.00094710 Iteration 2 RMS(Cart)= 0.00116282 RMS(Int)= 0.00007841 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00007841 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26207 -0.00012 0.00000 -0.00081 -0.00081 2.26126 R2 2.59577 0.00017 0.00000 0.00190 0.00190 2.59767 R3 2.85274 -0.00017 0.00000 -0.00015 -0.00015 2.85259 R4 2.60243 -0.00022 0.00000 0.00001 0.00001 2.60244 R5 2.50051 0.00004 0.00000 -0.00008 -0.00008 2.50044 R6 2.04472 0.00005 0.00000 0.00053 0.00053 2.04525 R7 2.04191 -0.00003 0.00000 -0.00006 -0.00006 2.04185 R8 2.04475 -0.00007 0.00000 -0.00012 -0.00012 2.04463 R9 2.05359 0.00001 0.00000 0.00021 0.00021 2.05379 R10 2.06526 -0.00025 0.00000 0.00008 0.00008 2.06533 R11 2.06212 0.00013 0.00000 -0.00052 -0.00052 2.06160 A1 2.05903 0.00067 0.00000 0.00314 0.00285 2.06189 A2 2.16445 0.00040 0.00000 0.00310 0.00281 2.16725 A3 2.05946 -0.00101 0.00000 -0.00531 -0.00560 2.05386 A4 2.14045 -0.00082 0.00000 -0.00706 -0.00706 2.13339 A5 2.10500 0.00035 0.00000 0.00278 0.00277 2.10778 A6 2.03144 -0.00035 0.00000 -0.00331 -0.00332 2.02812 A7 2.14570 -0.00001 0.00000 0.00026 0.00026 2.14595 A8 2.08798 0.00003 0.00000 0.00032 0.00032 2.08829 A9 2.12112 -0.00001 0.00000 -0.00004 -0.00004 2.12108 A10 2.07403 -0.00002 0.00000 -0.00030 -0.00030 2.07372 A11 1.88166 0.00024 0.00000 0.00241 0.00241 1.88407 A12 1.93278 -0.00038 0.00000 -0.00281 -0.00281 1.92997 A13 1.94879 0.00010 0.00000 0.00013 0.00012 1.94891 A14 1.89473 0.00000 0.00000 -0.00307 -0.00307 1.89166 A15 1.92069 0.00002 0.00000 0.00342 0.00342 1.92411 A16 1.88473 0.00001 0.00000 -0.00015 -0.00015 1.88457 D1 -2.82743 -0.00385 0.00000 0.00000 0.00000 -2.82743 D2 0.29110 -0.00097 0.00000 0.04299 0.04298 0.33408 D3 -0.20008 0.00148 0.00000 -0.02811 -0.02810 -0.22818 D4 1.87040 0.00141 0.00000 -0.03198 -0.03198 1.83842 D5 -2.31186 0.00124 0.00000 -0.03401 -0.03401 -2.34587 D6 2.96608 -0.00158 0.00000 -0.07390 -0.07390 2.89218 D7 -1.24662 -0.00165 0.00000 -0.07778 -0.07778 -1.32441 D8 0.85430 -0.00183 0.00000 -0.07981 -0.07981 0.77449 D9 -2.86545 -0.00014 0.00000 0.02651 0.02651 -2.83894 D10 0.32374 -0.00004 0.00000 0.03274 0.03274 0.35648 D11 -3.09374 0.00020 0.00000 0.00773 0.00773 -3.08602 D12 0.03601 0.00011 0.00000 0.00500 0.00500 0.04101 D13 -0.00295 0.00008 0.00000 0.00098 0.00097 -0.00197 D14 3.12680 -0.00002 0.00000 -0.00175 -0.00175 3.12505 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.110745 0.001800 NO RMS Displacement 0.044356 0.001200 NO Predicted change in Energy=-1.215041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.698569 -1.790198 0.783805 2 6 0 -0.099956 -0.836633 1.189080 3 8 0 1.268377 -0.923896 1.287337 4 6 0 2.006267 -0.054761 2.059782 5 6 0 3.311738 0.067409 1.881991 6 1 0 3.881352 0.715891 2.531983 7 1 0 3.830589 -0.478987 1.105518 8 1 0 1.466536 0.468952 2.838108 9 6 0 -0.748811 0.470167 1.576293 10 1 0 -1.770570 0.459436 1.206057 11 1 0 -0.777271 0.577633 2.663551 12 1 0 -0.208141 1.324987 1.167471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196608 0.000000 3 O 2.207465 1.374628 0.000000 4 C 3.457744 2.409485 1.377152 0.000000 5 C 4.554039 3.596813 2.347684 1.323173 0.000000 6 H 5.505659 4.479345 3.326512 2.081543 1.080500 7 H 4.726102 3.947666 2.606900 2.102079 1.081973 8 H 3.743207 2.622545 2.093844 1.082302 2.116640 9 C 2.395790 1.509528 2.468999 2.846009 4.091909 10 H 2.527515 2.114482 3.339972 3.906116 5.142025 11 H 3.024279 2.152434 2.886733 2.917627 4.194181 12 H 3.176806 2.164433 2.692944 2.757449 3.805468 6 7 8 9 10 6 H 0.000000 7 H 1.861481 0.000000 8 H 2.446636 3.080455 0.000000 9 C 4.734146 4.700364 2.549499 0.000000 10 H 5.811030 5.680116 3.625264 1.086821 0.000000 11 H 4.662531 4.977578 2.253209 1.092927 1.767739 12 H 4.353945 4.423742 2.515625 1.090953 1.786576 11 12 11 H 0.000000 12 H 1.766551 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6866400 2.2711441 1.8502873 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0251536263 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.012568 -0.037894 0.009756 Rot= 0.999985 0.005308 -0.001240 0.000448 Ang= 0.63 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563443081 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000220367 0.000672023 -0.001813950 2 6 -0.000265970 -0.000404665 0.001747292 3 8 -0.000134424 -0.001479494 0.001381053 4 6 0.000123040 0.001113405 -0.001430177 5 6 -0.000011120 0.000009505 0.000005752 6 1 -0.000005390 0.000001238 -0.000004535 7 1 -0.000001421 -0.000006975 0.000001965 8 1 -0.000048588 0.000045498 -0.000003424 9 6 0.000092916 0.000026612 0.000116438 10 1 0.000019635 -0.000008288 -0.000032430 11 1 -0.000005142 0.000011672 0.000002536 12 1 0.000016095 0.000019471 0.000029479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813950 RMS 0.000635162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002493630 RMS 0.000503555 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-04 DEPred=-1.22D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.1699D+00 4.7165D-01 Trust test= 9.79D-01 RLast= 1.57D-01 DXMaxT set to 6.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00295 0.02661 0.03178 0.03399 Eigenvalues --- 0.04687 0.05668 0.06093 0.10389 0.10984 Eigenvalues --- 0.12678 0.13073 0.14237 0.14317 0.19361 Eigenvalues --- 0.21165 0.22365 0.27750 0.33661 0.34289 Eigenvalues --- 0.34609 0.34968 0.35707 0.35814 0.36528 Eigenvalues --- 0.37981 0.47416 0.61848 0.952351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.82990862D-06 EMin= 1.29145154D-03 Quartic linear search produced a step of 0.00130. Iteration 1 RMS(Cart)= 0.01051802 RMS(Int)= 0.00004734 Iteration 2 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26126 -0.00003 -0.00000 -0.00009 -0.00009 2.26117 R2 2.59767 -0.00006 0.00000 0.00007 0.00007 2.59775 R3 2.85259 0.00002 -0.00000 0.00022 0.00022 2.85281 R4 2.60244 -0.00004 0.00000 -0.00019 -0.00019 2.60225 R5 2.50044 -0.00002 -0.00000 0.00004 0.00004 2.50048 R6 2.04525 0.00004 0.00000 -0.00006 -0.00006 2.04520 R7 2.04185 -0.00000 -0.00000 -0.00003 -0.00003 2.04181 R8 2.04463 0.00000 -0.00000 -0.00001 -0.00001 2.04462 R9 2.05379 -0.00001 0.00000 -0.00000 -0.00000 2.05379 R10 2.06533 0.00000 0.00000 0.00009 0.00009 2.06542 R11 2.06160 0.00001 -0.00000 -0.00009 -0.00009 2.06151 A1 2.06189 0.00009 0.00000 -0.00003 -0.00003 2.06186 A2 2.16725 0.00014 0.00000 0.00014 0.00014 2.16740 A3 2.05386 -0.00024 -0.00001 -0.00008 -0.00009 2.05377 A4 2.13339 -0.00037 -0.00001 -0.00039 -0.00040 2.13299 A5 2.10778 0.00002 0.00000 -0.00017 -0.00016 2.10761 A6 2.02812 -0.00003 -0.00000 0.00036 0.00035 2.02848 A7 2.14595 0.00001 0.00000 -0.00007 -0.00007 2.14588 A8 2.08829 -0.00000 0.00000 -0.00013 -0.00013 2.08817 A9 2.12108 -0.00000 -0.00000 0.00003 0.00003 2.12111 A10 2.07372 0.00000 -0.00000 0.00010 0.00010 2.07383 A11 1.88407 -0.00004 0.00000 -0.00050 -0.00050 1.88357 A12 1.92997 0.00002 -0.00000 -0.00053 -0.00053 1.92944 A13 1.94891 0.00002 0.00000 0.00115 0.00115 1.95007 A14 1.89166 0.00002 -0.00000 -0.00007 -0.00007 1.89159 A15 1.92411 0.00001 0.00000 -0.00014 -0.00013 1.92397 A16 1.88457 -0.00002 -0.00000 0.00004 0.00004 1.88462 D1 -2.82743 -0.00249 0.00000 0.00000 -0.00000 -2.82743 D2 0.33408 -0.00164 0.00006 -0.00143 -0.00137 0.33271 D3 -0.22818 0.00043 -0.00004 -0.00647 -0.00651 -0.23469 D4 1.83842 0.00044 -0.00004 -0.00715 -0.00719 1.83122 D5 -2.34587 0.00043 -0.00004 -0.00669 -0.00673 -2.35260 D6 2.89218 -0.00048 -0.00010 -0.00495 -0.00505 2.88713 D7 -1.32441 -0.00047 -0.00010 -0.00563 -0.00573 -1.33014 D8 0.77449 -0.00048 -0.00010 -0.00517 -0.00527 0.76922 D9 -2.83894 -0.00003 0.00003 -0.01611 -0.01608 -2.85501 D10 0.35648 -0.00006 0.00004 -0.01853 -0.01849 0.33799 D11 -3.08602 -0.00002 0.00001 -0.00227 -0.00226 -3.08827 D12 0.04101 -0.00002 0.00001 -0.00194 -0.00193 0.03908 D13 -0.00197 0.00001 0.00000 0.00033 0.00033 -0.00164 D14 3.12505 0.00001 -0.00000 0.00066 0.00066 3.12571 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.030604 0.001800 NO RMS Displacement 0.010515 0.001200 NO Predicted change in Energy=-1.418617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.696599 -1.790040 0.782052 2 6 0 -0.099433 -0.835527 1.187083 3 8 0 1.269455 -0.919234 1.281159 4 6 0 2.006750 -0.049144 2.052918 5 6 0 3.314230 0.063838 1.883863 6 1 0 3.882603 0.715076 2.532155 7 1 0 3.835670 -0.492508 1.116252 8 1 0 1.464299 0.485147 2.822067 9 6 0 -0.750766 0.468435 1.580107 10 1 0 -1.771884 0.457669 1.208112 11 1 0 -0.781337 0.569423 2.667974 12 1 0 -0.211447 1.326866 1.177234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196558 0.000000 3 O 2.207438 1.374668 0.000000 4 C 3.457443 2.409164 1.377051 0.000000 5 C 4.553855 3.598257 2.347506 1.323196 0.000000 6 H 5.505230 4.479977 3.326334 2.081472 1.080482 7 H 4.726177 3.950660 2.606674 2.102110 1.081965 8 H 3.742675 2.619659 2.093955 1.082271 2.116595 9 C 2.395941 1.509642 2.469067 2.845230 4.096359 10 H 2.527837 2.114212 3.339303 3.904949 5.145901 11 H 3.021746 2.152189 2.888790 2.921360 4.200490 12 H 3.179094 2.165315 2.692366 2.753292 3.811162 6 7 8 9 10 6 H 0.000000 7 H 1.861516 0.000000 8 H 2.446448 3.080425 0.000000 9 C 4.736596 4.708925 2.539539 0.000000 10 H 5.813138 5.688228 3.616419 1.086820 0.000000 11 H 4.668190 4.985208 2.252494 1.092972 1.767731 12 H 4.355610 4.437679 2.494412 1.090906 1.786455 11 12 11 H 0.000000 12 H 1.766578 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6913026 2.2710666 1.8489222 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0251646607 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.45D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000708 0.005287 -0.000781 Rot= 1.000000 -0.000785 -0.000261 -0.000256 Ang= -0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563444536 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000159441 0.000680412 -0.001878313 2 6 -0.000115776 -0.000331522 0.001867978 3 8 -0.000182433 -0.001475896 0.001428915 4 6 0.000164669 0.001141922 -0.001443534 5 6 -0.000015459 -0.000003759 0.000003929 6 1 0.000002981 -0.000002183 -0.000000852 7 1 0.000002651 0.000001329 -0.000000999 8 1 0.000009119 -0.000002827 0.000003123 9 6 0.000008115 -0.000004068 0.000054127 10 1 -0.000005210 0.000004990 -0.000005063 11 1 -0.000028641 -0.000006251 -0.000011937 12 1 0.000000545 -0.000002147 -0.000017372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878313 RMS 0.000651966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473716 RMS 0.000493407 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-06 DEPred=-1.42D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.1699D+00 8.6925D-02 Trust test= 1.03D+00 RLast= 2.90D-02 DXMaxT set to 6.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.00248 0.02662 0.03178 0.03361 Eigenvalues --- 0.04696 0.05673 0.06086 0.10388 0.10990 Eigenvalues --- 0.12677 0.13071 0.14237 0.14286 0.19435 Eigenvalues --- 0.21202 0.22412 0.28011 0.33652 0.34286 Eigenvalues --- 0.34665 0.34967 0.35707 0.35834 0.36535 Eigenvalues --- 0.38268 0.48725 0.61821 0.952571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.67612773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00517 -0.00517 Iteration 1 RMS(Cart)= 0.00221695 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26117 0.00001 -0.00000 0.00001 0.00001 2.26118 R2 2.59775 0.00000 0.00000 -0.00003 -0.00003 2.59772 R3 2.85281 0.00001 0.00000 0.00005 0.00005 2.85286 R4 2.60225 -0.00000 -0.00000 0.00005 0.00005 2.60230 R5 2.50048 -0.00001 0.00000 -0.00002 -0.00002 2.50046 R6 2.04520 -0.00000 -0.00000 0.00002 0.00002 2.04522 R7 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04182 R8 2.04462 0.00000 -0.00000 0.00001 0.00001 2.04462 R9 2.05379 0.00001 -0.00000 0.00003 0.00003 2.05382 R10 2.06542 -0.00001 0.00000 0.00000 0.00000 2.06542 R11 2.06151 0.00000 -0.00000 -0.00002 -0.00002 2.06149 A1 2.06186 -0.00001 -0.00000 0.00003 0.00003 2.06189 A2 2.16740 -0.00005 0.00000 -0.00008 -0.00008 2.16731 A3 2.05377 0.00004 -0.00000 0.00006 0.00006 2.05383 A4 2.13299 0.00001 -0.00000 -0.00025 -0.00026 2.13273 A5 2.10761 -0.00001 -0.00000 0.00000 0.00000 2.10762 A6 2.02848 0.00001 0.00000 -0.00005 -0.00004 2.02843 A7 2.14588 -0.00000 -0.00000 0.00002 0.00002 2.14590 A8 2.08817 0.00000 -0.00000 0.00003 0.00003 2.08820 A9 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12110 A10 2.07383 -0.00000 0.00000 -0.00003 -0.00003 2.07380 A11 1.88357 -0.00000 -0.00000 -0.00009 -0.00010 1.88348 A12 1.92944 0.00002 -0.00000 -0.00012 -0.00012 1.92932 A13 1.95007 -0.00001 0.00001 0.00021 0.00022 1.95028 A14 1.89159 -0.00001 -0.00000 -0.00021 -0.00021 1.89138 A15 1.92397 -0.00000 -0.00000 -0.00002 -0.00002 1.92396 A16 1.88462 0.00001 0.00000 0.00021 0.00021 1.88483 D1 -2.82743 -0.00247 -0.00000 0.00000 -0.00000 -2.82743 D2 0.33271 -0.00157 -0.00001 -0.00042 -0.00042 0.33229 D3 -0.23469 0.00047 -0.00003 -0.00298 -0.00302 -0.23771 D4 1.83122 0.00047 -0.00004 -0.00336 -0.00340 1.82782 D5 -2.35260 0.00049 -0.00003 -0.00303 -0.00307 -2.35567 D6 2.88713 -0.00049 -0.00003 -0.00254 -0.00257 2.88456 D7 -1.33014 -0.00050 -0.00003 -0.00292 -0.00295 -1.33309 D8 0.76922 -0.00048 -0.00003 -0.00259 -0.00262 0.76660 D9 -2.85501 0.00000 -0.00008 0.00282 0.00274 -2.85227 D10 0.33799 0.00001 -0.00010 0.00331 0.00321 0.34120 D11 -3.08827 0.00000 -0.00001 0.00042 0.00040 -3.08787 D12 0.03908 0.00000 -0.00001 0.00036 0.00035 0.03943 D13 -0.00164 -0.00000 0.00000 -0.00011 -0.00010 -0.00175 D14 3.12571 -0.00000 0.00000 -0.00016 -0.00016 3.12555 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005862 0.001800 NO RMS Displacement 0.002217 0.001200 NO Predicted change in Energy=-8.119925D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.697169 -1.790431 0.783508 2 6 0 -0.099473 -0.835915 1.187763 3 8 0 1.269310 -0.920439 1.282410 4 6 0 2.006629 -0.049864 2.053640 5 6 0 3.313771 0.064584 1.883043 6 1 0 3.882323 0.715867 2.531135 7 1 0 3.834820 -0.490651 1.114358 8 1 0 1.464590 0.483179 2.823962 9 6 0 -0.750210 0.468695 1.579728 10 1 0 -1.770363 0.459297 1.205010 11 1 0 -0.783792 0.568897 2.667580 12 1 0 -0.208896 1.326782 1.178837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196564 0.000000 3 O 2.207448 1.374652 0.000000 4 C 3.457360 2.409001 1.377076 0.000000 5 C 4.553867 3.597853 2.347521 1.323186 0.000000 6 H 5.505223 4.479662 3.326357 2.081483 1.080484 7 H 4.726290 3.950096 2.606684 2.102100 1.081968 8 H 3.742454 2.619818 2.093958 1.082283 2.116606 9 C 2.395920 1.509670 2.469120 2.844936 4.095272 10 H 2.527980 2.114177 3.339053 3.904496 5.144313 11 H 3.020540 2.152126 2.889990 2.923395 4.202363 12 H 3.179892 2.165482 2.691806 2.751179 3.807655 6 7 8 9 10 6 H 0.000000 7 H 1.861505 0.000000 8 H 2.446492 3.080435 0.000000 9 C 4.735677 4.707379 2.540407 0.000000 10 H 5.811824 5.685833 3.617527 1.086837 0.000000 11 H 4.670422 4.986654 2.255443 1.092973 1.767611 12 H 4.352011 4.433831 2.493724 1.090893 1.786448 11 12 11 H 0.000000 12 H 1.766706 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6904224 2.2712936 1.8492509 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0283773928 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.46D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000332 -0.001987 0.000426 Rot= 1.000000 0.000293 -0.000034 0.000044 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.563444618 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000164782 0.000685101 -0.001893774 2 6 -0.000142581 -0.000358689 0.001908618 3 8 -0.000187905 -0.001444694 0.001420521 4 6 0.000175981 0.001123519 -0.001433694 5 6 -0.000006543 0.000000853 0.000004369 6 1 0.000002360 -0.000000851 -0.000000668 7 1 0.000001137 0.000000430 -0.000000259 8 1 0.000002125 -0.000000825 -0.000001547 9 6 0.000000940 -0.000002793 0.000013388 10 1 -0.000002703 0.000003992 -0.000002038 11 1 -0.000004751 -0.000005536 -0.000006254 12 1 -0.000002842 -0.000000507 -0.000008662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908618 RMS 0.000653288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470462 RMS 0.000492632 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.19D-08 DEPred=-8.12D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.42D-03 DXMaxT set to 6.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00158 0.00236 0.02662 0.03175 0.03360 Eigenvalues --- 0.04693 0.05586 0.05936 0.10388 0.10969 Eigenvalues --- 0.12681 0.13080 0.14244 0.14309 0.19290 Eigenvalues --- 0.21200 0.22412 0.28011 0.33631 0.34281 Eigenvalues --- 0.34603 0.34946 0.35707 0.35826 0.36553 Eigenvalues --- 0.38131 0.48629 0.61796 0.952271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.31604892D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95749 0.06480 -0.02228 Iteration 1 RMS(Cart)= 0.00032394 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26118 0.00001 -0.00000 0.00002 0.00002 2.26119 R2 2.59772 0.00001 0.00000 -0.00001 -0.00001 2.59770 R3 2.85286 -0.00000 0.00000 -0.00000 -0.00000 2.85286 R4 2.60230 0.00000 -0.00001 0.00000 -0.00000 2.60229 R5 2.50046 -0.00000 0.00000 -0.00001 -0.00001 2.50045 R6 2.04522 -0.00000 -0.00000 -0.00000 -0.00001 2.04521 R7 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R8 2.04462 0.00000 -0.00000 0.00000 0.00000 2.04462 R9 2.05382 0.00000 -0.00000 0.00001 0.00001 2.05383 R10 2.06542 -0.00001 0.00000 -0.00002 -0.00002 2.06540 R11 2.06149 0.00000 -0.00000 0.00001 0.00000 2.06149 A1 2.06189 0.00001 -0.00000 -0.00001 -0.00001 2.06188 A2 2.16731 -0.00004 0.00001 -0.00006 -0.00006 2.16726 A3 2.05383 0.00001 -0.00000 0.00007 0.00007 2.05390 A4 2.13273 0.00001 0.00000 0.00004 0.00004 2.13278 A5 2.10762 0.00000 -0.00000 0.00000 0.00000 2.10762 A6 2.02843 -0.00000 0.00001 -0.00000 0.00001 2.02844 A7 2.14590 -0.00000 -0.00000 -0.00000 -0.00001 2.14590 A8 2.08820 0.00000 -0.00000 0.00002 0.00002 2.08821 A9 2.12110 -0.00000 0.00000 0.00000 0.00000 2.12111 A10 2.07380 -0.00000 0.00000 -0.00002 -0.00002 2.07378 A11 1.88348 0.00000 -0.00001 -0.00001 -0.00002 1.88346 A12 1.92932 -0.00000 -0.00001 0.00002 0.00001 1.92933 A13 1.95028 -0.00000 0.00002 -0.00002 -0.00000 1.95028 A14 1.89138 -0.00000 0.00001 -0.00003 -0.00002 1.89136 A15 1.92396 -0.00000 -0.00000 -0.00006 -0.00007 1.92389 A16 1.88483 0.00001 -0.00001 0.00010 0.00009 1.88492 D1 -2.82743 -0.00247 0.00000 0.00000 -0.00000 -2.82743 D2 0.33229 -0.00156 -0.00001 0.00001 -0.00000 0.33228 D3 -0.23771 0.00049 -0.00002 -0.00002 -0.00003 -0.23774 D4 1.82782 0.00048 -0.00002 -0.00004 -0.00006 1.82776 D5 -2.35567 0.00049 -0.00002 0.00008 0.00006 -2.35561 D6 2.88456 -0.00049 -0.00000 -0.00003 -0.00003 2.88453 D7 -1.33309 -0.00049 -0.00000 -0.00005 -0.00006 -1.33315 D8 0.76660 -0.00048 -0.00001 0.00007 0.00007 0.76667 D9 -2.85227 -0.00000 -0.00047 -0.00002 -0.00049 -2.85277 D10 0.34120 0.00000 -0.00055 0.00001 -0.00054 0.34066 D11 -3.08787 0.00000 -0.00007 0.00001 -0.00005 -3.08792 D12 0.03943 0.00000 -0.00006 0.00003 -0.00003 0.03940 D13 -0.00175 -0.00000 0.00001 -0.00001 0.00000 -0.00174 D14 3.12555 0.00000 0.00002 0.00001 0.00003 3.12558 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-3.487152D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1966 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3747 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3771 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3232 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0823 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.093 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0909 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1375 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.178 -DE/DX = 0.0 ! ! A3 A(3,2,9) 117.6756 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.1966 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.7575 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.2205 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9511 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6449 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5302 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.82 -DE/DX = 0.0 ! ! A11 A(2,9,10) 107.9152 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.5417 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.743 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.3678 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.2347 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.993 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.0 -DE/DX = -0.0025 ! ! D2 D(9,2,3,4) 19.0386 -DE/DX = -0.0016 ! ! D3 D(1,2,9,10) -13.6198 -DE/DX = 0.0005 ! ! D4 D(1,2,9,11) 104.7265 -DE/DX = 0.0005 ! ! D5 D(1,2,9,12) -134.9697 -DE/DX = 0.0005 ! ! D6 D(3,2,9,10) 165.2732 -DE/DX = -0.0005 ! ! D7 D(3,2,9,11) -76.3805 -DE/DX = -0.0005 ! ! D8 D(3,2,9,12) 43.9232 -DE/DX = -0.0005 ! ! D9 D(2,3,4,5) -163.4233 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 19.5493 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.9219 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.259 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.1001 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.0809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02692809 RMS(Int)= 0.01017631 Iteration 2 RMS(Cart)= 0.00046118 RMS(Int)= 0.01016844 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.01016844 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016844 Iteration 1 RMS(Cart)= 0.01041822 RMS(Int)= 0.00393092 Iteration 2 RMS(Cart)= 0.00402891 RMS(Int)= 0.00437205 Iteration 3 RMS(Cart)= 0.00155733 RMS(Int)= 0.00474282 Iteration 4 RMS(Cart)= 0.00060189 RMS(Int)= 0.00490855 Iteration 5 RMS(Cart)= 0.00023262 RMS(Int)= 0.00497553 Iteration 6 RMS(Cart)= 0.00008990 RMS(Int)= 0.00500183 Iteration 7 RMS(Cart)= 0.00003474 RMS(Int)= 0.00501205 Iteration 8 RMS(Cart)= 0.00001343 RMS(Int)= 0.00501601 Iteration 9 RMS(Cart)= 0.00000519 RMS(Int)= 0.00501755 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00501814 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00501837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.699759 -1.803838 0.835327 2 6 0 -0.098586 -0.827918 1.179170 3 8 0 1.271811 -0.903874 1.256093 4 6 0 2.008852 -0.067086 2.064212 5 6 0 3.313179 0.068304 1.887441 6 1 0 3.882226 0.690852 2.562843 7 1 0 3.831609 -0.441833 1.086283 8 1 0 1.469655 0.420627 2.866047 9 6 0 -0.751125 0.478578 1.561754 10 1 0 -1.782427 0.449893 1.219813 11 1 0 -0.751631 0.603514 2.647605 12 1 0 -0.232261 1.332781 1.124387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196686 0.000000 3 O 2.207729 1.374655 0.000000 4 C 3.444276 2.409037 1.377134 0.000000 5 C 4.551431 3.597916 2.347533 1.323196 0.000000 6 H 5.495669 4.479741 3.326411 2.081498 1.080532 7 H 4.738283 3.950206 2.606699 2.102195 1.082064 8 H 3.711930 2.619885 2.094133 1.082375 2.116691 9 C 2.395779 1.509672 2.469185 2.857916 4.097922 10 H 2.529685 2.114183 3.341014 3.918427 5.153303 11 H 3.013700 2.152154 2.881466 2.900055 4.169770 12 H 3.184414 2.165523 2.698556 2.804547 3.840741 6 7 8 9 10 6 H 0.000000 7 H 1.861657 0.000000 8 H 2.446518 3.080620 0.000000 9 C 4.745017 4.698370 2.576122 0.000000 10 H 5.826670 5.685983 3.645131 1.086890 0.000000 11 H 4.635455 4.953440 2.239482 1.093015 1.767691 12 H 4.405704 4.434607 2.600369 1.090951 1.786509 11 12 11 H 0.000000 12 H 1.766853 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6742744 2.2675168 1.8530978 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9833479247 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.54D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002437 -0.023614 -0.001129 Rot= 0.999988 0.004845 -0.000659 0.000573 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562830052 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000170957 0.001674227 -0.004567074 2 6 -0.001138676 -0.002600439 0.008010118 3 8 0.000438304 -0.001433752 0.000603587 4 6 0.000111189 0.001815570 -0.002525064 5 6 0.000085923 0.000133836 0.000085167 6 1 0.000023832 -0.000138687 0.000062303 7 1 -0.000041444 0.000071314 0.000025970 8 1 -0.000218717 -0.000003759 -0.000032768 9 6 0.000351421 0.000493197 -0.001656293 10 1 -0.000030824 0.000153870 0.000004064 11 1 0.000062580 -0.000276694 -0.000195969 12 1 0.000185455 0.000111318 0.000185958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008010118 RMS 0.001761120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685700 RMS 0.001060144 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.00236 0.02662 0.03175 0.03361 Eigenvalues --- 0.04692 0.05586 0.05936 0.10388 0.10968 Eigenvalues --- 0.12681 0.13078 0.14244 0.14309 0.19292 Eigenvalues --- 0.21201 0.22417 0.28012 0.33631 0.34294 Eigenvalues --- 0.34603 0.34947 0.35707 0.35832 0.36575 Eigenvalues --- 0.38136 0.48631 0.61797 0.952271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.15320208D-04 EMin= 1.58000292D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03197226 RMS(Int)= 0.00055326 Iteration 2 RMS(Cart)= 0.00069678 RMS(Int)= 0.00007143 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00007143 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26141 -0.00014 0.00000 -0.00092 -0.00092 2.26049 R2 2.59772 0.00027 0.00000 0.00244 0.00244 2.60016 R3 2.85287 -0.00025 0.00000 -0.00017 -0.00017 2.85270 R4 2.60241 -0.00028 0.00000 -0.00033 -0.00033 2.60208 R5 2.50048 0.00005 0.00000 -0.00005 -0.00005 2.50043 R6 2.04539 0.00008 0.00000 0.00047 0.00047 2.04586 R7 2.04191 -0.00003 0.00000 -0.00010 -0.00010 2.04181 R8 2.04480 -0.00007 0.00000 -0.00013 -0.00013 2.04467 R9 2.05392 0.00002 0.00000 0.00023 0.00023 2.05416 R10 2.06550 -0.00023 0.00000 -0.00004 -0.00004 2.06546 R11 2.06160 0.00010 0.00000 -0.00046 -0.00046 2.06114 A1 2.06216 0.00090 0.00000 0.00356 0.00329 2.06545 A2 2.16692 0.00040 0.00000 0.00291 0.00265 2.16956 A3 2.05391 -0.00123 0.00000 -0.00567 -0.00593 2.04798 A4 2.13271 -0.00105 0.00000 -0.00746 -0.00746 2.12525 A5 2.10755 0.00040 0.00000 0.00276 0.00276 2.11030 A6 2.02851 -0.00040 0.00000 -0.00298 -0.00298 2.02553 A7 2.14590 -0.00000 0.00000 0.00006 0.00006 2.14596 A8 2.08814 0.00002 0.00000 0.00016 0.00016 2.08830 A9 2.12111 -0.00001 0.00000 0.00006 0.00005 2.12116 A10 2.07385 -0.00001 0.00000 -0.00024 -0.00024 2.07361 A11 1.88343 0.00032 0.00000 0.00248 0.00248 1.88591 A12 1.92931 -0.00048 0.00000 -0.00252 -0.00252 1.92679 A13 1.95028 0.00008 0.00000 -0.00032 -0.00032 1.94996 A14 1.89138 0.00004 0.00000 -0.00245 -0.00245 1.88893 A15 1.92391 -0.00001 0.00000 0.00252 0.00252 1.92643 A16 1.88494 0.00005 0.00000 0.00019 0.00019 1.88513 D1 -2.72271 -0.00469 0.00000 0.00000 0.00000 -2.72271 D2 0.39827 -0.00153 0.00000 0.04097 0.04097 0.43924 D3 -0.25838 0.00166 0.00000 -0.02093 -0.02093 -0.27931 D4 1.80713 0.00162 0.00000 -0.02384 -0.02384 1.78329 D5 -2.37624 0.00141 0.00000 -0.02552 -0.02552 -2.40176 D6 2.90517 -0.00171 0.00000 -0.06459 -0.06459 2.84058 D7 -1.31251 -0.00174 0.00000 -0.06749 -0.06749 -1.38000 D8 0.78731 -0.00196 0.00000 -0.06917 -0.06917 0.71814 D9 -2.85275 -0.00013 0.00000 0.00843 0.00843 -2.84432 D10 0.34067 -0.00004 0.00000 0.01169 0.01169 0.35236 D11 -3.08792 0.00019 0.00000 0.00508 0.00508 -3.08284 D12 0.03940 0.00009 0.00000 0.00281 0.00281 0.04221 D13 -0.00174 0.00008 0.00000 0.00151 0.00151 -0.00023 D14 3.12558 -0.00001 0.00000 -0.00076 -0.00076 3.12482 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.083521 0.001800 NO RMS Displacement 0.031951 0.001200 NO Predicted change in Energy=-1.095359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.710052 -1.811263 0.857550 2 6 0 -0.103603 -0.839618 1.202541 3 8 0 1.269269 -0.912308 1.258791 4 6 0 2.006861 -0.077586 2.068247 5 6 0 3.306608 0.080405 1.877257 6 1 0 3.875724 0.697455 2.557544 7 1 0 3.821979 -0.407480 1.060513 8 1 0 1.471028 0.387145 2.886159 9 6 0 -0.743119 0.480807 1.557980 10 1 0 -1.761686 0.474824 1.178394 11 1 0 -0.783406 0.604676 2.643183 12 1 0 -0.188063 1.322944 1.142816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196199 0.000000 3 O 2.210617 1.375946 0.000000 4 C 3.442824 2.405036 1.376961 0.000000 5 C 4.555410 3.596001 2.349197 1.323170 0.000000 6 H 5.496634 4.475899 3.327417 2.081526 1.080479 7 H 4.748800 3.951849 2.609692 2.102145 1.081994 8 H 3.702075 2.611318 2.092274 1.082623 2.116915 9 C 2.396931 1.509583 2.465764 2.852116 4.081979 10 H 2.536743 2.116029 3.334259 3.911386 5.131430 11 H 3.005100 2.150249 2.903663 2.929441 4.194010 12 H 3.190156 2.165035 2.670883 2.763259 3.781010 6 7 8 9 10 6 H 0.000000 7 H 1.861416 0.000000 8 H 2.446803 3.080809 0.000000 9 C 4.730727 4.677249 2.583656 0.000000 10 H 5.807926 5.654173 3.657128 1.087014 0.000000 11 H 4.660841 4.973819 2.277900 1.092992 1.766211 12 H 4.348225 4.368247 2.582160 1.090708 1.787977 11 12 11 H 0.000000 12 H 1.766761 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6738452 2.2690900 1.8572676 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0352088419 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.59D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.011528 -0.026217 0.007647 Rot= 0.999992 0.003692 -0.001259 0.000229 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562938567 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000220089 0.000851802 -0.002620261 2 6 -0.000264390 -0.000374152 0.002687937 3 8 -0.000155465 -0.002239969 0.001712793 4 6 0.000104212 0.001665430 -0.001867427 5 6 0.000018588 0.000010666 -0.000008714 6 1 -0.000002463 0.000006127 -0.000001203 7 1 -0.000001580 -0.000006989 0.000004003 8 1 -0.000044143 0.000040476 0.000006340 9 6 0.000087270 0.000028191 0.000052431 10 1 0.000018537 -0.000011878 -0.000025284 11 1 0.000008891 0.000019113 0.000020253 12 1 0.000010455 0.000011184 0.000039131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687937 RMS 0.000902788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003455713 RMS 0.000692528 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-04 DEPred=-1.10D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.1699D+00 3.9402D-01 Trust test= 9.91D-01 RLast= 1.31D-01 DXMaxT set to 6.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00230 0.02663 0.03176 0.03475 Eigenvalues --- 0.04703 0.05592 0.05933 0.10387 0.10967 Eigenvalues --- 0.12679 0.13086 0.14243 0.14328 0.19288 Eigenvalues --- 0.21207 0.22369 0.27920 0.33630 0.34275 Eigenvalues --- 0.34605 0.34946 0.35707 0.35812 0.36529 Eigenvalues --- 0.38068 0.48299 0.61796 0.952291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76816340D-06 EMin= 1.60360208D-03 Quartic linear search produced a step of 0.00682. Iteration 1 RMS(Cart)= 0.00750085 RMS(Int)= 0.00002368 Iteration 2 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26049 -0.00005 -0.00001 -0.00008 -0.00008 2.26041 R2 2.60016 -0.00006 0.00002 0.00006 0.00007 2.60023 R3 2.85270 0.00001 -0.00000 0.00016 0.00016 2.85285 R4 2.60208 -0.00002 -0.00000 -0.00009 -0.00009 2.60199 R5 2.50043 0.00002 -0.00000 0.00006 0.00006 2.50049 R6 2.04586 0.00004 0.00000 -0.00002 -0.00001 2.04585 R7 2.04181 0.00000 -0.00000 -0.00001 -0.00001 2.04180 R8 2.04467 -0.00000 -0.00000 -0.00001 -0.00001 2.04466 R9 2.05416 -0.00001 0.00000 0.00003 0.00003 2.05419 R10 2.06546 0.00002 -0.00000 0.00008 0.00008 2.06554 R11 2.06114 -0.00000 -0.00000 -0.00010 -0.00010 2.06103 A1 2.06545 0.00007 0.00002 -0.00008 -0.00006 2.06539 A2 2.16956 0.00013 0.00002 0.00014 0.00016 2.16972 A3 2.04798 -0.00022 -0.00004 -0.00004 -0.00008 2.04790 A4 2.12525 -0.00031 -0.00005 -0.00045 -0.00050 2.12475 A5 2.11030 0.00002 0.00002 -0.00012 -0.00010 2.11021 A6 2.02553 -0.00002 -0.00002 0.00026 0.00024 2.02577 A7 2.14596 0.00001 0.00000 -0.00006 -0.00006 2.14590 A8 2.08830 -0.00000 0.00000 -0.00005 -0.00005 2.08825 A9 2.12116 -0.00000 0.00000 0.00002 0.00002 2.12118 A10 2.07361 0.00000 -0.00000 0.00004 0.00004 2.07364 A11 1.88591 -0.00003 0.00002 -0.00044 -0.00042 1.88549 A12 1.92679 0.00002 -0.00002 -0.00046 -0.00047 1.92631 A13 1.94996 0.00002 -0.00000 0.00099 0.00099 1.95095 A14 1.88893 0.00002 -0.00002 -0.00014 -0.00016 1.88877 A15 1.92643 0.00001 0.00002 -0.00016 -0.00014 1.92629 A16 1.88513 -0.00003 0.00000 0.00017 0.00017 1.88530 D1 -2.72271 -0.00346 0.00000 0.00000 -0.00000 -2.72271 D2 0.43924 -0.00223 0.00028 -0.00123 -0.00095 0.43829 D3 -0.27931 0.00064 -0.00014 -0.00661 -0.00676 -0.28607 D4 1.78329 0.00065 -0.00016 -0.00731 -0.00747 1.77582 D5 -2.40176 0.00063 -0.00017 -0.00674 -0.00692 -2.40868 D6 2.84058 -0.00067 -0.00044 -0.00530 -0.00574 2.83484 D7 -1.38000 -0.00066 -0.00046 -0.00600 -0.00646 -1.38646 D8 0.71814 -0.00067 -0.00047 -0.00543 -0.00591 0.71223 D9 -2.84432 -0.00002 0.00006 -0.01094 -0.01088 -2.85520 D10 0.35236 -0.00005 0.00008 -0.01267 -0.01259 0.33977 D11 -3.08284 -0.00002 0.00003 -0.00163 -0.00159 -3.08444 D12 0.04221 -0.00002 0.00002 -0.00143 -0.00141 0.04080 D13 -0.00023 0.00001 0.00001 0.00023 0.00024 0.00001 D14 3.12482 0.00001 -0.00001 0.00043 0.00043 3.12525 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.022208 0.001800 NO RMS Displacement 0.007499 0.001200 NO Predicted change in Energy=-8.913347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.708509 -1.811537 0.857014 2 6 0 -0.103215 -0.839058 1.201531 3 8 0 1.269943 -0.909259 1.254831 4 6 0 2.007092 -0.073577 2.063616 5 6 0 3.308420 0.077958 1.878019 6 1 0 3.876611 0.697229 2.557053 7 1 0 3.825822 -0.417234 1.066985 8 1 0 1.469134 0.398896 2.875667 9 6 0 -0.744410 0.479643 1.560677 10 1 0 -1.761803 0.474392 1.177902 11 1 0 -0.788376 0.598131 2.646382 12 1 0 -0.189168 1.324415 1.151300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196155 0.000000 3 O 2.210574 1.375984 0.000000 4 C 3.442512 2.404694 1.376912 0.000000 5 C 4.555037 3.596917 2.349117 1.323202 0.000000 6 H 5.496123 4.476230 3.327357 2.081519 1.080474 7 H 4.748508 3.953906 2.609577 2.102179 1.081987 8 H 3.701771 2.609128 2.092381 1.082616 2.116903 9 C 2.397068 1.509665 2.465808 2.851274 4.085033 10 H 2.537295 2.115803 3.333451 3.910158 5.133663 11 H 3.002452 2.150012 2.906082 2.933504 4.200560 12 H 3.192258 2.165762 2.670022 2.758669 3.783503 6 7 8 9 10 6 H 0.000000 7 H 1.861427 0.000000 8 H 2.446725 3.080809 0.000000 9 C 4.732224 4.683497 2.575946 0.000000 10 H 5.808909 5.659405 3.650625 1.087029 0.000000 11 H 4.666894 4.981595 2.277854 1.093036 1.766156 12 H 4.347419 4.377282 2.565149 1.090652 1.787856 11 12 11 H 0.000000 12 H 1.766864 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6761684 2.2692000 1.8564227 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0367897289 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000713 0.002909 -0.000288 Rot= 1.000000 -0.000442 -0.000224 -0.000186 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562939546 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000154237 0.000859178 -0.002664465 2 6 -0.000126049 -0.000327382 0.002756549 3 8 -0.000180200 -0.002226086 0.001768104 4 6 0.000148146 0.001691976 -0.001882525 5 6 0.000001693 -0.000003047 -0.000005320 6 1 -0.000002735 0.000000329 0.000000570 7 1 -0.000000222 -0.000001095 -0.000000021 8 1 -0.000001884 0.000002847 0.000005515 9 6 0.000003469 -0.000000856 0.000011692 10 1 0.000002082 -0.000002869 0.000000241 11 1 -0.000007024 0.000008675 0.000003506 12 1 0.000008487 -0.000001670 0.000006154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756549 RMS 0.000914790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003438588 RMS 0.000685666 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.80D-07 DEPred=-8.91D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.33D-02 DXMaxT set to 6.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00166 0.00207 0.02664 0.03176 0.03453 Eigenvalues --- 0.04703 0.05591 0.05932 0.10387 0.10965 Eigenvalues --- 0.12679 0.13087 0.14266 0.14307 0.19310 Eigenvalues --- 0.21130 0.22413 0.27800 0.33632 0.34274 Eigenvalues --- 0.34584 0.34946 0.35707 0.35816 0.36530 Eigenvalues --- 0.37992 0.47585 0.61794 0.951941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.58948924D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10761 -0.10761 Iteration 1 RMS(Cart)= 0.00110556 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26041 -0.00001 -0.00001 -0.00000 -0.00001 2.26039 R2 2.60023 -0.00001 0.00001 -0.00002 -0.00001 2.60023 R3 2.85285 0.00000 0.00002 0.00002 0.00003 2.85289 R4 2.60199 -0.00000 -0.00001 0.00004 0.00003 2.60202 R5 2.50049 -0.00000 0.00001 -0.00001 -0.00000 2.50049 R6 2.04585 0.00001 -0.00000 0.00002 0.00002 2.04587 R7 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 R8 2.04466 0.00000 -0.00000 0.00000 0.00000 2.04466 R9 2.05419 -0.00000 0.00000 0.00000 0.00001 2.05419 R10 2.06554 0.00000 0.00001 0.00002 0.00002 2.06556 R11 2.06103 0.00000 -0.00001 -0.00001 -0.00002 2.06101 A1 2.06539 0.00002 -0.00001 0.00004 0.00003 2.06542 A2 2.16972 -0.00002 0.00002 0.00000 0.00002 2.16975 A3 2.04790 -0.00002 -0.00001 -0.00004 -0.00005 2.04784 A4 2.12475 -0.00003 -0.00005 -0.00014 -0.00020 2.12455 A5 2.11021 -0.00001 -0.00001 -0.00001 -0.00002 2.11018 A6 2.02577 0.00001 0.00003 -0.00002 0.00000 2.02577 A7 2.14590 0.00000 -0.00001 0.00002 0.00002 2.14592 A8 2.08825 -0.00000 -0.00001 -0.00001 -0.00001 2.08824 A9 2.12118 0.00000 0.00000 -0.00000 -0.00000 2.12118 A10 2.07364 0.00000 0.00000 0.00001 0.00001 2.07366 A11 1.88549 -0.00000 -0.00005 0.00000 -0.00004 1.88545 A12 1.92631 0.00002 -0.00005 -0.00001 -0.00006 1.92625 A13 1.95095 -0.00001 0.00011 0.00002 0.00013 1.95107 A14 1.88877 -0.00000 -0.00002 -0.00008 -0.00010 1.88867 A15 1.92629 0.00001 -0.00002 0.00007 0.00006 1.92634 A16 1.88530 -0.00001 0.00002 -0.00000 0.00001 1.88532 D1 -2.72271 -0.00344 -0.00000 0.00000 -0.00000 -2.72271 D2 0.43829 -0.00218 -0.00010 -0.00018 -0.00028 0.43801 D3 -0.28607 0.00067 -0.00073 -0.00130 -0.00203 -0.28809 D4 1.77582 0.00067 -0.00080 -0.00140 -0.00221 1.77361 D5 -2.40868 0.00067 -0.00074 -0.00140 -0.00215 -2.41083 D6 2.83484 -0.00068 -0.00062 -0.00111 -0.00173 2.83311 D7 -1.38646 -0.00068 -0.00070 -0.00122 -0.00191 -1.38837 D8 0.71223 -0.00068 -0.00064 -0.00122 -0.00185 0.71038 D9 -2.85520 0.00000 -0.00117 0.00196 0.00079 -2.85441 D10 0.33977 -0.00000 -0.00135 0.00227 0.00091 0.34068 D11 -3.08444 -0.00000 -0.00017 0.00025 0.00008 -3.08435 D12 0.04080 -0.00000 -0.00015 0.00021 0.00005 0.04086 D13 0.00001 -0.00000 0.00003 -0.00007 -0.00004 -0.00003 D14 3.12525 -0.00000 0.00005 -0.00012 -0.00007 3.12518 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003058 0.001800 NO RMS Displacement 0.001106 0.001200 YES Predicted change in Energy=-3.144305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.708785 -1.811762 0.857746 2 6 0 -0.103246 -0.839281 1.201801 3 8 0 1.269890 -0.909774 1.255186 4 6 0 2.006983 -0.073739 2.063683 5 6 0 3.308193 0.078256 1.877639 6 1 0 3.876387 0.697731 2.556484 7 1 0 3.825495 -0.416776 1.066443 8 1 0 1.469123 0.398510 2.875943 9 6 0 -0.744105 0.479684 1.560652 10 1 0 -1.760905 0.475285 1.176284 11 1 0 -0.789806 0.597491 2.646373 12 1 0 -0.187682 1.324375 1.152742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196148 0.000000 3 O 2.210587 1.375980 0.000000 4 C 3.442442 2.404572 1.376927 0.000000 5 C 4.555048 3.596742 2.349113 1.323201 0.000000 6 H 5.496096 4.476053 3.327353 2.081511 1.080474 7 H 4.748604 3.953712 2.609557 2.102176 1.081988 8 H 3.701581 2.609065 2.092404 1.082627 2.116921 9 C 2.397092 1.509683 2.465781 2.850930 4.084451 10 H 2.537519 2.115789 3.333216 3.909717 5.132766 11 H 3.001708 2.149992 2.906819 2.934640 4.201685 12 H 3.192793 2.165859 2.669538 2.757008 3.781459 6 7 8 9 10 6 H 0.000000 7 H 1.861435 0.000000 8 H 2.446734 3.080824 0.000000 9 C 4.731614 4.682854 2.575841 0.000000 10 H 5.808054 5.658242 3.650728 1.087033 0.000000 11 H 4.668135 4.982562 2.279266 1.093049 1.766105 12 H 4.345093 4.375460 2.563524 1.090641 1.787886 11 12 11 H 0.000000 12 H 1.766874 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6758822 2.2693930 1.8565888 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0398975070 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000267 -0.000907 0.000179 Rot= 1.000000 0.000128 -0.000032 0.000012 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562939576 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000146805 0.000856664 -0.002678724 2 6 -0.000121281 -0.000324245 0.002791196 3 8 -0.000183931 -0.002212444 0.001771584 4 6 0.000160128 0.001680836 -0.001884261 5 6 0.000001220 -0.000000264 0.000000057 6 1 -0.000000232 -0.000000221 0.000000274 7 1 -0.000000260 0.000000103 -0.000000286 8 1 0.000000097 -0.000000494 -0.000000523 9 6 -0.000001345 -0.000000020 0.000000298 10 1 -0.000000341 0.000000163 0.000000372 11 1 -0.000000719 0.000000130 0.000000308 12 1 -0.000000140 -0.000000207 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791196 RMS 0.000917578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003436025 RMS 0.000685109 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.97D-08 DEPred=-3.14D-08 R= 9.46D-01 Trust test= 9.46D-01 RLast= 5.03D-03 DXMaxT set to 6.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00178 0.00201 0.02664 0.03175 0.03444 Eigenvalues --- 0.04705 0.05594 0.05930 0.10388 0.10964 Eigenvalues --- 0.12671 0.13073 0.14153 0.14303 0.19306 Eigenvalues --- 0.21201 0.22464 0.27851 0.33628 0.34277 Eigenvalues --- 0.34597 0.34946 0.35707 0.35813 0.36521 Eigenvalues --- 0.38085 0.48066 0.61805 0.951691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93848532D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91190 0.09992 -0.01183 Iteration 1 RMS(Cart)= 0.00013837 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26039 -0.00000 0.00000 0.00000 0.00000 2.26039 R2 2.60023 -0.00000 0.00000 -0.00001 -0.00001 2.60022 R3 2.85289 0.00000 -0.00000 0.00000 0.00000 2.85289 R4 2.60202 -0.00000 -0.00000 -0.00000 -0.00000 2.60201 R5 2.50049 0.00000 0.00000 0.00000 0.00000 2.50049 R6 2.04587 -0.00000 -0.00000 -0.00000 -0.00000 2.04587 R7 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 R8 2.04466 0.00000 -0.00000 -0.00000 -0.00000 2.04466 R9 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R10 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R11 2.06101 -0.00000 0.00000 0.00000 0.00000 2.06101 A1 2.06542 0.00002 -0.00000 0.00000 -0.00000 2.06542 A2 2.16975 -0.00004 -0.00000 -0.00002 -0.00002 2.16973 A3 2.04784 -0.00000 0.00000 0.00001 0.00002 2.04786 A4 2.12455 0.00000 0.00001 0.00001 0.00002 2.12457 A5 2.11018 0.00000 0.00000 -0.00000 -0.00000 2.11018 A6 2.02577 -0.00000 0.00000 0.00000 0.00000 2.02578 A7 2.14592 0.00000 -0.00000 0.00000 0.00000 2.14592 A8 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08823 A9 2.12118 -0.00000 0.00000 -0.00000 -0.00000 2.12118 A10 2.07366 0.00000 -0.00000 0.00000 0.00000 2.07366 A11 1.88545 -0.00000 -0.00000 -0.00000 -0.00001 1.88544 A12 1.92625 0.00000 0.00000 0.00002 0.00002 1.92627 A13 1.95107 -0.00000 0.00000 -0.00001 -0.00001 1.95106 A14 1.88867 -0.00000 0.00001 -0.00001 -0.00000 1.88867 A15 1.92634 0.00000 -0.00001 0.00000 -0.00001 1.92634 A16 1.88532 0.00000 0.00000 0.00000 0.00000 1.88532 D1 -2.72271 -0.00344 0.00000 0.00000 -0.00000 -2.72271 D2 0.43801 -0.00216 0.00001 -0.00001 0.00001 0.43802 D3 -0.28809 0.00068 0.00010 -0.00000 0.00009 -0.28800 D4 1.77361 0.00068 0.00011 -0.00001 0.00010 1.77371 D5 -2.41083 0.00068 0.00011 0.00000 0.00011 -2.41072 D6 2.83311 -0.00068 0.00008 -0.00000 0.00008 2.83320 D7 -1.38837 -0.00068 0.00009 -0.00000 0.00009 -1.38828 D8 0.71038 -0.00068 0.00009 0.00001 0.00010 0.71048 D9 -2.85441 -0.00000 -0.00020 -0.00000 -0.00020 -2.85461 D10 0.34068 -0.00000 -0.00023 0.00000 -0.00023 0.34046 D11 -3.08435 -0.00000 -0.00003 0.00000 -0.00002 -3.08438 D12 0.04086 0.00000 -0.00002 0.00001 -0.00002 0.04084 D13 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00003 D14 3.12518 0.00000 0.00001 0.00000 0.00001 3.12519 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.289111D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1961 -DE/DX = 0.0 ! ! R2 R(2,3) 1.376 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3769 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3232 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0826 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.093 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0906 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.34 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.3173 -DE/DX = 0.0 ! ! A3 A(3,2,9) 117.3328 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.7279 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.9045 -DE/DX = 0.0 ! ! A6 A(3,4,8) 116.0682 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.952 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6471 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5347 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8117 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.0283 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.3661 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.7883 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.2129 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.3714 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0206 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -156.0 -DE/DX = -0.0034 ! ! D2 D(9,2,3,4) 25.0961 -DE/DX = -0.0022 ! ! D3 D(1,2,9,10) -16.5065 -DE/DX = 0.0007 ! ! D4 D(1,2,9,11) 101.6203 -DE/DX = 0.0007 ! ! D5 D(1,2,9,12) -138.1303 -DE/DX = 0.0007 ! ! D6 D(3,2,9,10) 162.3254 -DE/DX = -0.0007 ! ! D7 D(3,2,9,11) -79.5479 -DE/DX = -0.0007 ! ! D8 D(3,2,9,12) 40.7015 -DE/DX = -0.0007 ! ! D9 D(2,3,4,5) -163.5454 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 19.5197 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.7204 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.3409 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.0019 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.0595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02696737 RMS(Int)= 0.01017583 Iteration 2 RMS(Cart)= 0.00046029 RMS(Int)= 0.01016797 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.01016797 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01016797 Iteration 1 RMS(Cart)= 0.01043335 RMS(Int)= 0.00393041 Iteration 2 RMS(Cart)= 0.00403454 RMS(Int)= 0.00437147 Iteration 3 RMS(Cart)= 0.00155940 RMS(Int)= 0.00474216 Iteration 4 RMS(Cart)= 0.00060266 RMS(Int)= 0.00490783 Iteration 5 RMS(Cart)= 0.00023290 RMS(Int)= 0.00497478 Iteration 6 RMS(Cart)= 0.00009000 RMS(Int)= 0.00500107 Iteration 7 RMS(Cart)= 0.00003478 RMS(Int)= 0.00501129 Iteration 8 RMS(Cart)= 0.00001344 RMS(Int)= 0.00501525 Iteration 9 RMS(Cart)= 0.00000519 RMS(Int)= 0.00501678 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00501737 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00501760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.707643 -1.822521 0.911084 2 6 0 -0.102180 -0.830325 1.193942 3 8 0 1.271981 -0.891267 1.230052 4 6 0 2.010336 -0.091406 2.073346 5 6 0 3.308289 0.081344 1.882637 6 1 0 3.878226 0.670127 2.586935 7 1 0 3.821377 -0.366843 1.041940 8 1 0 1.476887 0.333799 2.914126 9 6 0 -0.746961 0.489510 1.542440 10 1 0 -1.775184 0.464925 1.190451 11 1 0 -0.760114 0.632076 2.626123 12 1 0 -0.213473 1.330580 1.097900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196263 0.000000 3 O 2.210856 1.375986 0.000000 4 C 3.425641 2.404595 1.376986 0.000000 5 C 4.549321 3.596768 2.349125 1.323213 0.000000 6 H 5.481966 4.476094 3.327401 2.081518 1.080523 7 H 4.759007 3.953761 2.609565 2.102268 1.082082 8 H 3.665250 2.609151 2.092577 1.082719 2.117012 9 C 2.397007 1.509688 2.465818 2.867405 4.089912 10 H 2.539704 2.115804 3.335572 3.926725 5.144702 11 H 2.994855 2.150031 2.898103 2.916228 4.172287 12 H 3.197053 2.165899 2.675937 2.814048 3.818273 6 7 8 9 10 6 H 0.000000 7 H 1.861598 0.000000 8 H 2.446753 3.081009 0.000000 9 C 4.745097 4.674778 2.617492 0.000000 10 H 5.826948 5.659982 3.682963 1.087081 0.000000 11 H 4.638662 4.949499 2.275102 1.093100 1.766200 12 H 4.404023 4.377715 2.673866 1.090699 1.787978 11 12 11 H 0.000000 12 H 1.766972 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6478120 2.2656759 1.8614450 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9885721875 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001583 -0.022560 -0.000326 Rot= 0.999988 0.004841 -0.000666 0.000537 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562176126 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000023589 0.001710945 -0.005284993 2 6 -0.000965704 -0.002270071 0.008945140 3 8 0.000586162 -0.002204377 0.000748440 4 6 0.000018249 0.002335607 -0.002832834 5 6 0.000104371 0.000136507 0.000085270 6 1 0.000019391 -0.000131936 0.000047942 7 1 -0.000043736 0.000065483 0.000034696 8 1 -0.000242465 -0.000009325 -0.000020126 9 6 0.000307620 0.000404109 -0.001733874 10 1 -0.000044341 0.000178596 0.000008436 11 1 0.000140701 -0.000301534 -0.000156515 12 1 0.000143341 0.000085996 0.000158418 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945140 RMS 0.001970714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005462136 RMS 0.001208426 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00178 0.00201 0.02664 0.03176 0.03445 Eigenvalues --- 0.04704 0.05594 0.05930 0.10388 0.10963 Eigenvalues --- 0.12672 0.13071 0.14151 0.14306 0.19307 Eigenvalues --- 0.21202 0.22468 0.27851 0.33628 0.34290 Eigenvalues --- 0.34596 0.34946 0.35707 0.35820 0.36542 Eigenvalues --- 0.38089 0.48069 0.61805 0.951691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.98481930D-04 EMin= 1.77891175D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02414520 RMS(Int)= 0.00033089 Iteration 2 RMS(Cart)= 0.00045006 RMS(Int)= 0.00006774 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006774 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26061 -0.00016 0.00000 -0.00110 -0.00110 2.25951 R2 2.60024 0.00038 0.00000 0.00296 0.00296 2.60320 R3 2.85290 -0.00031 0.00000 -0.00027 -0.00027 2.85263 R4 2.60213 -0.00033 0.00000 -0.00053 -0.00053 2.60159 R5 2.50051 0.00006 0.00000 0.00005 0.00005 2.50056 R6 2.04604 0.00010 0.00000 0.00046 0.00046 2.04650 R7 2.04189 -0.00003 0.00000 -0.00012 -0.00012 2.04177 R8 2.04484 -0.00008 0.00000 -0.00016 -0.00016 2.04468 R9 2.05428 0.00004 0.00000 0.00019 0.00019 2.05447 R10 2.06566 -0.00020 0.00000 -0.00000 -0.00000 2.06565 R11 2.06112 0.00007 0.00000 -0.00043 -0.00043 2.06070 A1 2.06568 0.00104 0.00000 0.00392 0.00367 2.06934 A2 2.16944 0.00037 0.00000 0.00303 0.00278 2.17222 A3 2.04788 -0.00135 0.00000 -0.00621 -0.00646 2.04142 A4 2.12450 -0.00118 0.00000 -0.00780 -0.00780 2.11670 A5 2.11011 0.00043 0.00000 0.00273 0.00273 2.11284 A6 2.02585 -0.00044 0.00000 -0.00277 -0.00277 2.02308 A7 2.14592 0.00001 0.00000 -0.00004 -0.00004 2.14588 A8 2.08816 0.00001 0.00000 -0.00006 -0.00006 2.08810 A9 2.12118 -0.00001 0.00000 0.00010 0.00010 2.12128 A10 2.07373 -0.00001 0.00000 -0.00007 -0.00007 2.07366 A11 1.88542 0.00038 0.00000 0.00277 0.00277 1.88818 A12 1.92625 -0.00057 0.00000 -0.00208 -0.00208 1.92416 A13 1.95106 0.00007 0.00000 -0.00108 -0.00108 1.94998 A14 1.88870 0.00008 0.00000 -0.00166 -0.00165 1.88704 A15 1.92635 -0.00004 0.00000 0.00219 0.00219 1.92854 A16 1.88533 0.00007 0.00000 -0.00019 -0.00020 1.88514 D1 -2.61800 -0.00546 0.00000 0.00000 0.00000 -2.61799 D2 0.50400 -0.00205 0.00000 0.03984 0.03984 0.54384 D3 -0.30864 0.00182 0.00000 -0.01107 -0.01107 -0.31970 D4 1.75307 0.00182 0.00000 -0.01260 -0.01261 1.74046 D5 -2.43136 0.00157 0.00000 -0.01498 -0.01498 -2.44633 D6 2.85384 -0.00182 0.00000 -0.05351 -0.05351 2.80033 D7 -1.36764 -0.00183 0.00000 -0.05505 -0.05505 -1.42269 D8 0.73112 -0.00207 0.00000 -0.05742 -0.05742 0.67370 D9 -2.85460 -0.00011 0.00000 0.00056 0.00056 -2.85404 D10 0.34047 -0.00004 0.00000 0.00203 0.00203 0.34250 D11 -3.08438 0.00017 0.00000 0.00348 0.00348 -3.08089 D12 0.04084 0.00008 0.00000 0.00142 0.00142 0.04227 D13 -0.00003 0.00008 0.00000 0.00183 0.00183 0.00180 D14 3.12519 -0.00001 0.00000 -0.00022 -0.00022 3.12496 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.063575 0.001800 NO RMS Displacement 0.024123 0.001200 NO Predicted change in Energy=-1.003927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.715891 -1.827862 0.928690 2 6 0 -0.106491 -0.839638 1.214531 3 8 0 1.269858 -0.895466 1.228500 4 6 0 2.008952 -0.099588 2.074449 5 6 0 3.303260 0.090648 1.875594 6 1 0 3.872847 0.673545 2.584959 7 1 0 3.814222 -0.338959 1.024081 8 1 0 1.477894 0.306826 2.926280 9 6 0 -0.740920 0.490872 1.540065 10 1 0 -1.759633 0.482949 1.160430 11 1 0 -0.782727 0.635207 2.622784 12 1 0 -0.179830 1.321464 1.110613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195684 0.000000 3 O 2.214147 1.377552 0.000000 4 C 3.424101 2.400466 1.376704 0.000000 5 C 4.553118 3.595670 2.350719 1.323241 0.000000 6 H 5.482406 4.472463 3.328262 2.081455 1.080461 7 H 4.769471 3.957138 2.612523 2.102277 1.081998 8 H 3.655127 2.598988 2.090752 1.082964 2.117223 9 C 2.398110 1.509546 2.462161 2.862867 4.077763 10 H 2.546163 2.117791 3.329036 3.921354 5.128181 11 H 2.990172 2.148404 2.915493 2.938379 4.189287 12 H 3.199798 2.164841 2.651466 2.781931 3.772535 6 7 8 9 10 6 H 0.000000 7 H 1.861435 0.000000 8 H 2.446789 3.081205 0.000000 9 C 4.734133 4.658774 2.622709 0.000000 10 H 5.812954 5.635777 3.691995 1.087181 0.000000 11 H 4.655885 4.963546 2.304420 1.093097 1.765221 12 H 4.360927 4.326308 2.659734 1.090474 1.789236 11 12 11 H 0.000000 12 H 1.766662 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6497725 2.2665453 1.8646642 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0289195696 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.010130 -0.018833 0.006147 Rot= 0.999996 0.002669 -0.001133 0.000126 Ang= 0.33 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562275580 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000127091 0.000909168 -0.003372935 2 6 -0.000179451 -0.000161004 0.003609384 3 8 -0.000104899 -0.003060065 0.001892880 4 6 0.000081766 0.002241890 -0.002207593 5 6 -0.000012715 0.000008826 0.000008504 6 1 0.000005869 0.000004032 -0.000005747 7 1 0.000003698 -0.000004365 0.000002441 8 1 -0.000029664 0.000030593 0.000008190 9 6 0.000091925 0.000023521 0.000074070 10 1 0.000012050 -0.000001596 -0.000024895 11 1 0.000005478 -0.000002840 0.000003168 12 1 -0.000001148 0.000011841 0.000012532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609384 RMS 0.001156952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004324633 RMS 0.000863932 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.95D-05 DEPred=-1.00D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.1699D+00 3.2138D-01 Trust test= 9.91D-01 RLast= 1.07D-01 DXMaxT set to 6.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00197 0.02664 0.03176 0.03563 Eigenvalues --- 0.04713 0.05599 0.05932 0.10388 0.10963 Eigenvalues --- 0.12669 0.13075 0.14154 0.14311 0.19307 Eigenvalues --- 0.21206 0.22407 0.27760 0.33623 0.34270 Eigenvalues --- 0.34599 0.34946 0.35707 0.35794 0.36487 Eigenvalues --- 0.38020 0.47777 0.61805 0.951691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.23901146D-06 EMin= 1.79135730D-03 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.00646732 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25951 -0.00001 -0.00000 -0.00006 -0.00006 2.25946 R2 2.60320 -0.00003 0.00000 0.00011 0.00011 2.60331 R3 2.85263 -0.00001 -0.00000 0.00011 0.00011 2.85274 R4 2.60159 -0.00000 -0.00000 -0.00005 -0.00005 2.60154 R5 2.50056 -0.00000 0.00000 0.00003 0.00003 2.50059 R6 2.04650 0.00003 0.00000 -0.00001 -0.00001 2.04650 R7 2.04177 0.00000 -0.00000 -0.00001 -0.00001 2.04177 R8 2.04468 0.00000 -0.00000 -0.00000 -0.00000 2.04468 R9 2.05447 -0.00000 0.00000 0.00004 0.00004 2.05452 R10 2.06565 0.00000 -0.00000 0.00004 0.00004 2.06569 R11 2.06070 0.00000 -0.00000 -0.00008 -0.00008 2.06061 A1 2.06934 0.00003 0.00000 -0.00011 -0.00011 2.06923 A2 2.17222 0.00010 0.00000 0.00019 0.00019 2.17242 A3 2.04142 -0.00017 -0.00001 -0.00006 -0.00006 2.04136 A4 2.11670 -0.00024 -0.00001 -0.00046 -0.00047 2.11623 A5 2.11284 0.00002 0.00000 -0.00009 -0.00009 2.11275 A6 2.02308 -0.00002 -0.00000 0.00023 0.00023 2.02331 A7 2.14588 0.00000 -0.00000 -0.00007 -0.00008 2.14581 A8 2.08810 0.00001 -0.00000 0.00001 0.00001 2.08811 A9 2.12128 -0.00000 0.00000 0.00002 0.00002 2.12130 A10 2.07366 -0.00001 -0.00000 -0.00003 -0.00003 2.07363 A11 1.88818 -0.00002 0.00000 -0.00036 -0.00036 1.88782 A12 1.92416 -0.00001 -0.00000 -0.00045 -0.00045 1.92371 A13 1.94998 0.00002 -0.00000 0.00086 0.00086 1.95084 A14 1.88704 0.00002 -0.00000 -0.00020 -0.00021 1.88684 A15 1.92854 -0.00001 0.00000 -0.00022 -0.00022 1.92833 A16 1.88514 -0.00001 -0.00000 0.00034 0.00034 1.88548 D1 -2.61799 -0.00432 0.00000 0.00000 0.00000 -2.61799 D2 0.54384 -0.00277 0.00003 -0.00096 -0.00093 0.54291 D3 -0.31970 0.00081 -0.00001 -0.00644 -0.00645 -0.32615 D4 1.74046 0.00082 -0.00001 -0.00715 -0.00716 1.73330 D5 -2.44633 0.00082 -0.00001 -0.00646 -0.00648 -2.45281 D6 2.80033 -0.00084 -0.00004 -0.00542 -0.00546 2.79487 D7 -1.42269 -0.00083 -0.00004 -0.00613 -0.00618 -1.42887 D8 0.67370 -0.00084 -0.00005 -0.00544 -0.00549 0.66821 D9 -2.85404 -0.00002 0.00000 -0.00912 -0.00912 -2.86316 D10 0.34250 -0.00004 0.00000 -0.01045 -0.01045 0.33205 D11 -3.08089 -0.00002 0.00000 -0.00132 -0.00132 -3.08221 D12 0.04227 -0.00002 0.00000 -0.00113 -0.00113 0.04114 D13 0.00180 0.00001 0.00000 0.00011 0.00011 0.00192 D14 3.12496 0.00001 -0.00000 0.00031 0.00031 3.12527 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.019580 0.001800 NO RMS Displacement 0.006465 0.001200 NO Predicted change in Energy=-6.174070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.714320 -1.828259 0.928384 2 6 0 -0.106126 -0.839192 1.213751 3 8 0 1.270389 -0.892857 1.225353 4 6 0 2.009100 -0.096043 2.070710 5 6 0 3.304878 0.088486 1.876010 6 1 0 3.873686 0.673373 2.584355 7 1 0 3.817711 -0.347589 1.028923 8 1 0 1.476124 0.317187 2.918047 9 6 0 -0.742060 0.489914 1.542339 10 1 0 -1.759544 0.482724 1.159343 11 1 0 -0.787758 0.629374 2.625559 12 1 0 -0.180538 1.322883 1.118202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195654 0.000000 3 O 2.214100 1.377610 0.000000 4 C 3.423814 2.400173 1.376676 0.000000 5 C 4.552567 3.596405 2.350646 1.323254 0.000000 6 H 5.481806 4.472729 3.328230 2.081468 1.080456 7 H 4.768836 3.958830 2.612423 2.102302 1.081996 8 H 3.655098 2.597182 2.090872 1.082960 2.117189 9 C 2.398257 1.509604 2.462211 2.862062 4.080464 10 H 2.546857 2.117597 3.328224 3.920235 5.130050 11 H 2.987601 2.148141 2.917830 2.942193 4.195719 12 H 3.201663 2.165464 2.650693 2.777613 3.774405 6 7 8 9 10 6 H 0.000000 7 H 1.861415 0.000000 8 H 2.446737 3.081193 0.000000 9 C 4.735457 4.664388 2.615864 0.000000 10 H 5.813801 5.640231 3.686460 1.087204 0.000000 11 H 4.661833 4.971323 2.303946 1.093116 1.765124 12 H 4.359839 4.334103 2.644881 1.090430 1.789083 11 12 11 H 0.000000 12 H 1.766861 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6510092 2.2666918 1.8639995 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0301231080 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.59D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000598 0.002284 -0.000155 Rot= 1.000000 -0.000351 -0.000198 -0.000166 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562276266 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000065208 0.000934215 -0.003410971 2 6 -0.000040307 -0.000148868 0.003668529 3 8 -0.000131118 -0.003042834 0.001943020 4 6 0.000103637 0.002259355 -0.002219013 5 6 -0.000007214 0.000000201 0.000000993 6 1 0.000001574 -0.000000414 -0.000000951 7 1 0.000001440 -0.000000073 0.000000003 8 1 0.000000936 0.000001144 0.000003736 9 6 0.000008177 -0.000003122 0.000022129 10 1 -0.000000310 0.000002426 -0.000002180 11 1 -0.000006649 -0.000000923 -0.000004054 12 1 0.000004626 -0.000001107 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668529 RMS 0.001167680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004318834 RMS 0.000861118 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.86D-07 DEPred=-6.17D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.08D-02 DXMaxT set to 6.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00159 0.00201 0.02665 0.03177 0.03539 Eigenvalues --- 0.04714 0.05598 0.05925 0.10385 0.10962 Eigenvalues --- 0.12669 0.13072 0.14178 0.14314 0.19337 Eigenvalues --- 0.21184 0.22280 0.27790 0.33614 0.34242 Eigenvalues --- 0.34605 0.34944 0.35707 0.35796 0.36487 Eigenvalues --- 0.37953 0.47542 0.61792 0.951801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.98569845D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15819 -0.15819 Iteration 1 RMS(Cart)= 0.00108629 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25946 0.00001 -0.00001 0.00001 0.00000 2.25946 R2 2.60331 -0.00000 0.00002 -0.00000 0.00001 2.60332 R3 2.85274 -0.00000 0.00002 -0.00001 0.00001 2.85275 R4 2.60154 0.00000 -0.00001 0.00004 0.00003 2.60157 R5 2.50059 -0.00000 0.00000 -0.00001 -0.00001 2.50058 R6 2.04650 0.00000 -0.00000 0.00002 0.00002 2.04651 R7 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R8 2.04468 0.00000 -0.00000 0.00000 0.00000 2.04468 R9 2.05452 0.00000 0.00001 0.00001 0.00002 2.05454 R10 2.06569 -0.00000 0.00001 -0.00001 -0.00000 2.06569 R11 2.06061 0.00000 -0.00001 -0.00000 -0.00002 2.06060 A1 2.06923 0.00002 -0.00002 0.00003 0.00001 2.06924 A2 2.17242 -0.00003 0.00003 -0.00000 0.00003 2.17244 A3 2.04136 -0.00002 -0.00001 -0.00002 -0.00003 2.04133 A4 2.11623 -0.00002 -0.00007 -0.00012 -0.00020 2.11603 A5 2.11275 -0.00000 -0.00001 0.00003 0.00001 2.11276 A6 2.02331 0.00000 0.00004 -0.00004 -0.00000 2.02330 A7 2.14581 -0.00000 -0.00001 0.00000 -0.00001 2.14580 A8 2.08811 0.00000 0.00000 0.00002 0.00002 2.08813 A9 2.12130 0.00000 0.00000 0.00000 0.00000 2.12131 A10 2.07363 -0.00000 -0.00000 -0.00002 -0.00002 2.07361 A11 1.88782 0.00000 -0.00006 0.00003 -0.00003 1.88779 A12 1.92371 0.00001 -0.00007 -0.00004 -0.00011 1.92360 A13 1.95084 -0.00001 0.00014 -0.00000 0.00014 1.95098 A14 1.88684 -0.00000 -0.00003 -0.00007 -0.00010 1.88674 A15 1.92833 0.00000 -0.00003 0.00002 -0.00001 1.92831 A16 1.88548 0.00000 0.00005 0.00005 0.00011 1.88558 D1 -2.61799 -0.00432 0.00000 0.00000 -0.00000 -2.61799 D2 0.54291 -0.00273 -0.00015 -0.00010 -0.00024 0.54267 D3 -0.32615 0.00084 -0.00102 -0.00112 -0.00214 -0.32829 D4 1.73330 0.00084 -0.00113 -0.00121 -0.00234 1.73096 D5 -2.45281 0.00085 -0.00102 -0.00117 -0.00219 -2.45500 D6 2.79487 -0.00085 -0.00086 -0.00102 -0.00189 2.79298 D7 -1.42887 -0.00085 -0.00098 -0.00111 -0.00209 -1.43095 D8 0.66821 -0.00085 -0.00087 -0.00107 -0.00194 0.66627 D9 -2.86316 0.00000 -0.00144 0.00196 0.00052 -2.86264 D10 0.33205 0.00000 -0.00165 0.00225 0.00059 0.33264 D11 -3.08221 -0.00000 -0.00021 0.00025 0.00004 -3.08217 D12 0.04114 -0.00000 -0.00018 0.00020 0.00002 0.04116 D13 0.00192 -0.00000 0.00002 -0.00005 -0.00003 0.00188 D14 3.12527 -0.00000 0.00005 -0.00011 -0.00006 3.12521 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003053 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-2.818661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.714573 -1.828452 0.929121 2 6 0 -0.106170 -0.839379 1.214024 3 8 0 1.270343 -0.893297 1.225579 4 6 0 2.009025 -0.096133 2.070659 5 6 0 3.304708 0.088724 1.875666 6 1 0 3.873521 0.673847 2.583812 7 1 0 3.817492 -0.347332 1.028537 8 1 0 1.476125 0.317037 2.918083 9 6 0 -0.741804 0.489933 1.542383 10 1 0 -1.758678 0.483579 1.157728 11 1 0 -0.789295 0.628580 2.625629 12 1 0 -0.179152 1.322894 1.119753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195655 0.000000 3 O 2.214112 1.377616 0.000000 4 C 3.423744 2.400059 1.376692 0.000000 5 C 4.552596 3.596280 2.350663 1.323249 0.000000 6 H 5.481798 4.472596 3.328254 2.081476 1.080458 7 H 4.768984 3.958741 2.612445 2.102301 1.081997 8 H 3.654894 2.597069 2.090891 1.082968 2.117186 9 C 2.398278 1.509609 2.462199 2.861749 4.079988 10 H 2.547136 2.117586 3.327966 3.919833 5.129251 11 H 2.986759 2.148067 2.918622 2.943432 4.196993 12 H 3.202186 2.165557 2.650233 2.775964 3.772514 6 7 8 9 10 6 H 0.000000 7 H 1.861404 0.000000 8 H 2.446745 3.081196 0.000000 9 C 4.734936 4.663928 2.615655 0.000000 10 H 5.813053 5.639217 3.686534 1.087214 0.000000 11 H 4.663223 4.972483 2.305366 1.093115 1.765068 12 H 4.357625 4.332567 2.643044 1.090420 1.789076 11 12 11 H 0.000000 12 H 1.766921 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6508224 2.2668496 1.8641249 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0324838724 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.59D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000294 -0.000814 0.000181 Rot= 1.000000 0.000116 -0.000039 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562276293 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000061959 0.000943327 -0.003419000 2 6 -0.000031946 -0.000163400 0.003686455 3 8 -0.000134795 -0.003027823 0.001950893 4 6 0.000107582 0.002251621 -0.002218519 5 6 -0.000000491 -0.000000420 0.000000052 6 1 0.000000347 -0.000001025 0.000000026 7 1 0.000000150 0.000000467 -0.000000952 8 1 0.000001286 -0.000000906 -0.000000857 9 6 -0.000001762 -0.000001429 0.000002563 10 1 -0.000000770 0.000001223 0.000000516 11 1 -0.000001257 -0.000001318 -0.000000443 12 1 -0.000000302 -0.000000315 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003686455 RMS 0.001168998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004317229 RMS 0.000860785 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.75D-08 DEPred=-2.82D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.23D-03 DXMaxT set to 6.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00155 0.00204 0.02666 0.03176 0.03543 Eigenvalues --- 0.04717 0.05592 0.05902 0.10384 0.10957 Eigenvalues --- 0.12669 0.13073 0.14128 0.14313 0.19324 Eigenvalues --- 0.21238 0.22423 0.27967 0.33615 0.34258 Eigenvalues --- 0.34640 0.34941 0.35707 0.35795 0.36489 Eigenvalues --- 0.38186 0.48657 0.61796 0.951191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.07841329D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95474 0.06214 -0.01688 Iteration 1 RMS(Cart)= 0.00012031 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25946 0.00000 -0.00000 0.00001 0.00001 2.25947 R2 2.60332 0.00000 0.00000 -0.00001 -0.00001 2.60331 R3 2.85275 -0.00000 0.00000 -0.00000 -0.00000 2.85275 R4 2.60157 -0.00000 -0.00000 -0.00000 -0.00000 2.60157 R5 2.50058 -0.00000 0.00000 -0.00000 0.00000 2.50058 R6 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R7 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R8 2.04468 0.00000 -0.00000 0.00000 0.00000 2.04468 R9 2.05454 0.00000 -0.00000 0.00000 0.00000 2.05454 R10 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R11 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 A1 2.06924 0.00002 -0.00000 0.00000 -0.00000 2.06924 A2 2.17244 -0.00005 0.00000 -0.00003 -0.00002 2.17242 A3 2.04133 -0.00000 0.00000 0.00002 0.00002 2.04135 A4 2.11603 0.00001 0.00000 0.00002 0.00002 2.11605 A5 2.11276 -0.00000 -0.00000 -0.00000 -0.00001 2.11276 A6 2.02330 0.00000 0.00000 0.00000 0.00001 2.02331 A7 2.14580 -0.00000 -0.00000 -0.00000 -0.00000 2.14579 A8 2.08813 0.00000 -0.00000 -0.00000 -0.00000 2.08813 A9 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A10 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A11 1.88779 0.00000 -0.00000 0.00000 -0.00000 1.88779 A12 1.92360 0.00000 -0.00000 0.00001 0.00001 1.92361 A13 1.95098 -0.00000 0.00001 -0.00001 -0.00001 1.95097 A14 1.88674 -0.00000 0.00000 -0.00001 -0.00001 1.88673 A15 1.92831 -0.00000 -0.00000 -0.00001 -0.00001 1.92830 A16 1.88558 0.00000 0.00000 0.00002 0.00002 1.88560 D1 -2.61799 -0.00432 0.00000 0.00000 -0.00000 -2.61799 D2 0.54267 -0.00272 -0.00000 0.00001 0.00001 0.54268 D3 -0.32829 0.00085 -0.00001 0.00000 -0.00001 -0.32831 D4 1.73096 0.00085 -0.00001 -0.00000 -0.00002 1.73094 D5 -2.45500 0.00085 -0.00001 0.00002 0.00001 -2.45500 D6 2.79298 -0.00085 -0.00001 -0.00001 -0.00002 2.79296 D7 -1.43095 -0.00085 -0.00001 -0.00002 -0.00002 -1.43098 D8 0.66627 -0.00085 -0.00000 0.00000 0.00000 0.66627 D9 -2.86264 -0.00000 -0.00018 -0.00000 -0.00018 -2.86282 D10 0.33264 0.00000 -0.00020 0.00000 -0.00020 0.33244 D11 -3.08217 0.00000 -0.00002 0.00001 -0.00001 -3.08218 D12 0.04116 0.00000 -0.00002 0.00001 -0.00001 0.04115 D13 0.00188 0.00000 0.00000 0.00000 0.00001 0.00189 D14 3.12521 0.00000 0.00001 0.00000 0.00001 3.12522 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.685709D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1957 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3776 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3232 -DE/DX = 0.0 ! ! R6 R(4,8) 1.083 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0931 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0904 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.5588 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.4718 -DE/DX = 0.0 ! ! A3 A(3,2,9) 116.9595 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.2396 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.0523 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.9268 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.945 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6409 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5419 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8091 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.1627 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.2142 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.7827 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.1021 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4842 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0359 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -150.0 -DE/DX = -0.0043 ! ! D2 D(9,2,3,4) 31.0927 -DE/DX = -0.0027 ! ! D3 D(1,2,9,10) -18.8099 -DE/DX = 0.0009 ! ! D4 D(1,2,9,11) 99.1765 -DE/DX = 0.0009 ! ! D5 D(1,2,9,12) -140.6614 -DE/DX = 0.0009 ! ! D6 D(3,2,9,10) 160.0259 -DE/DX = -0.0009 ! ! D7 D(3,2,9,11) -81.9877 -DE/DX = -0.0009 ! ! D8 D(3,2,9,12) 38.1745 -DE/DX = -0.0009 ! ! D9 D(2,3,4,5) -164.017 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 19.0591 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.5952 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.3582 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.108 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.0614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02700476 RMS(Int)= 0.01017530 Iteration 2 RMS(Cart)= 0.00045833 RMS(Int)= 0.01016747 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.01016747 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01016747 Iteration 1 RMS(Cart)= 0.01044696 RMS(Int)= 0.00392980 Iteration 2 RMS(Cart)= 0.00403939 RMS(Int)= 0.00437077 Iteration 3 RMS(Cart)= 0.00156111 RMS(Int)= 0.00474134 Iteration 4 RMS(Cart)= 0.00060325 RMS(Int)= 0.00490695 Iteration 5 RMS(Cart)= 0.00023310 RMS(Int)= 0.00497386 Iteration 6 RMS(Cart)= 0.00009007 RMS(Int)= 0.00500013 Iteration 7 RMS(Cart)= 0.00003480 RMS(Int)= 0.00501034 Iteration 8 RMS(Cart)= 0.00001345 RMS(Int)= 0.00501430 Iteration 9 RMS(Cart)= 0.00000520 RMS(Int)= 0.00501582 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00501642 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00501664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.709564 -1.836537 0.983627 2 6 0 -0.104863 -0.829390 1.206925 3 8 0 1.272070 -0.872683 1.201817 4 6 0 2.013488 -0.113988 2.079384 5 6 0 3.305668 0.090963 1.881182 6 1 0 3.877400 0.643568 2.612786 7 1 0 3.812895 -0.297008 1.007614 8 1 0 1.486323 0.250962 2.952267 9 6 0 -0.746702 0.499662 1.524088 10 1 0 -1.774757 0.472307 1.171251 11 1 0 -0.762735 0.663024 2.604856 12 1 0 -0.207681 1.329119 1.065180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195772 0.000000 3 O 2.214384 1.377623 0.000000 4 C 3.403362 2.400083 1.376751 0.000000 5 C 4.543451 3.596303 2.350675 1.323260 0.000000 6 H 5.463088 4.472636 3.328303 2.081484 1.080507 7 H 4.777380 3.958785 2.612453 2.102392 1.082091 8 H 3.613186 2.597162 2.091065 1.083059 2.117272 9 C 2.398187 1.509612 2.462240 2.881591 4.088551 10 H 2.549627 2.117601 3.330628 3.939448 5.143942 11 H 2.979768 2.148094 2.909870 2.930407 4.171674 12 H 3.206231 2.165601 2.656363 2.836328 3.813464 6 7 8 9 10 6 H 0.000000 7 H 1.861564 0.000000 8 H 2.446761 3.081377 0.000000 9 C 4.752715 4.657397 2.662319 0.000000 10 H 5.835601 5.642736 3.722318 1.087262 0.000000 11 H 4.640183 4.940570 2.312737 1.093162 1.765159 12 H 4.421872 4.337353 2.755570 1.090478 1.789164 11 12 11 H 0.000000 12 H 1.767024 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6117801 2.2632539 1.8698437 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9762320195 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.60D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000700 -0.021316 0.000531 Rot= 0.999988 0.004818 -0.000680 0.000497 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561380916 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000254505 0.001666000 -0.005918239 2 6 -0.000724129 -0.001845007 0.009854634 3 8 0.000745294 -0.002968430 0.000698201 4 6 -0.000099372 0.002832940 -0.002992351 5 6 0.000120018 0.000133037 0.000081098 6 1 0.000012705 -0.000122199 0.000033106 7 1 -0.000043260 0.000058095 0.000042271 8 1 -0.000261942 -0.000008056 -0.000005166 9 6 0.000252963 0.000318022 -0.001821289 10 1 -0.000057623 0.000198261 0.000012194 11 1 0.000211621 -0.000327906 -0.000116164 12 1 0.000098229 0.000065241 0.000131706 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854634 RMS 0.002170541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006125308 RMS 0.001334973 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00155 0.00204 0.02666 0.03177 0.03544 Eigenvalues --- 0.04717 0.05592 0.05902 0.10384 0.10957 Eigenvalues --- 0.12669 0.13072 0.14127 0.14316 0.19325 Eigenvalues --- 0.21239 0.22429 0.27968 0.33615 0.34272 Eigenvalues --- 0.34639 0.34942 0.35707 0.35802 0.36509 Eigenvalues --- 0.38188 0.48662 0.61796 0.951191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85385500D-04 EMin= 1.54748486D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01734009 RMS(Int)= 0.00019738 Iteration 2 RMS(Cart)= 0.00029922 RMS(Int)= 0.00006493 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006493 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25968 -0.00017 0.00000 -0.00118 -0.00118 2.25850 R2 2.60333 0.00048 0.00000 0.00346 0.00346 2.60679 R3 2.85275 -0.00037 0.00000 -0.00050 -0.00050 2.85226 R4 2.60168 -0.00036 0.00000 -0.00067 -0.00067 2.60101 R5 2.50060 0.00007 0.00000 0.00010 0.00010 2.50069 R6 2.04668 0.00012 0.00000 0.00046 0.00046 2.04714 R7 2.04186 -0.00003 0.00000 -0.00013 -0.00013 2.04173 R8 2.04486 -0.00008 0.00000 -0.00017 -0.00017 2.04469 R9 2.05463 0.00005 0.00000 0.00015 0.00015 2.05477 R10 2.06578 -0.00017 0.00000 -0.00003 -0.00003 2.06574 R11 2.06070 0.00004 0.00000 -0.00036 -0.00036 2.06035 A1 2.06950 0.00113 0.00000 0.00408 0.00384 2.07334 A2 2.17213 0.00034 0.00000 0.00309 0.00285 2.17498 A3 2.04137 -0.00140 0.00000 -0.00645 -0.00669 2.03469 A4 2.11598 -0.00126 0.00000 -0.00779 -0.00779 2.10819 A5 2.11269 0.00043 0.00000 0.00264 0.00264 2.11533 A6 2.02338 -0.00045 0.00000 -0.00251 -0.00251 2.02087 A7 2.14579 0.00002 0.00000 -0.00014 -0.00014 2.14566 A8 2.08806 0.00001 0.00000 -0.00014 -0.00014 2.08791 A9 2.12131 -0.00000 0.00000 0.00015 0.00015 2.12146 A10 2.07368 -0.00000 0.00000 -0.00003 -0.00003 2.07365 A11 1.88776 0.00042 0.00000 0.00313 0.00313 1.89090 A12 1.92358 -0.00066 0.00000 -0.00179 -0.00179 1.92179 A13 1.95097 0.00008 0.00000 -0.00187 -0.00187 1.94910 A14 1.88676 0.00011 0.00000 -0.00083 -0.00083 1.88593 A15 1.92831 -0.00006 0.00000 0.00178 0.00178 1.93009 A16 1.88561 0.00010 0.00000 -0.00043 -0.00044 1.88518 D1 -2.51328 -0.00613 0.00000 0.00000 0.00000 -2.51328 D2 0.60864 -0.00248 0.00000 0.03895 0.03895 0.64759 D3 -0.34895 0.00197 0.00000 0.00049 0.00049 -0.34846 D4 1.71030 0.00199 0.00000 0.00032 0.00032 1.71062 D5 -2.47563 0.00172 0.00000 -0.00266 -0.00266 -2.47830 D6 2.81360 -0.00191 0.00000 -0.04100 -0.04099 2.77261 D7 -1.41034 -0.00190 0.00000 -0.04116 -0.04116 -1.45149 D8 0.68691 -0.00217 0.00000 -0.04415 -0.04414 0.64277 D9 -2.86280 -0.00010 0.00000 -0.00481 -0.00481 -2.86761 D10 0.33246 -0.00004 0.00000 -0.00467 -0.00467 0.32779 D11 -3.08218 0.00014 0.00000 0.00223 0.00223 -3.07995 D12 0.04115 0.00007 0.00000 0.00040 0.00040 0.04155 D13 0.00189 0.00007 0.00000 0.00201 0.00201 0.00390 D14 3.12522 -0.00000 0.00000 0.00018 0.00018 3.12541 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.043439 0.001800 NO RMS Displacement 0.017323 0.001200 NO Predicted change in Energy=-9.336213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.715534 -1.840187 0.996493 2 6 0 -0.108430 -0.836400 1.224997 3 8 0 1.270266 -0.872905 1.197499 4 6 0 2.012738 -0.120450 2.078985 5 6 0 3.302202 0.097773 1.876971 6 1 0 3.873452 0.643565 2.613942 7 1 0 3.808084 -0.274028 0.995734 8 1 0 1.487169 0.228555 2.959619 9 6 0 -0.742801 0.500493 1.522364 10 1 0 -1.765166 0.483919 1.152497 11 1 0 -0.775746 0.669073 2.601929 12 1 0 -0.184693 1.320592 1.069946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195148 0.000000 3 O 2.217980 1.379453 0.000000 4 C 3.401874 2.396087 1.376398 0.000000 5 C 4.546772 3.595853 2.352162 1.323310 0.000000 6 H 5.462962 4.469323 3.329050 2.081384 1.080436 7 H 4.787062 3.963319 2.615317 2.102448 1.082003 8 H 3.603534 2.586306 2.089337 1.083302 2.117446 9 C 2.399180 1.509350 2.458494 2.878956 4.080439 10 H 2.554904 2.119734 3.325183 3.936521 5.133438 11 H 2.979503 2.146556 2.921692 2.944904 4.181102 12 H 3.205887 2.163902 2.635262 2.814865 3.782198 6 7 8 9 10 6 H 0.000000 7 H 1.861410 0.000000 8 H 2.446646 3.081572 0.000000 9 C 4.745714 4.646264 2.666911 0.000000 10 H 5.827119 5.626737 3.729421 1.087339 0.000000 11 H 4.649284 4.947807 2.332977 1.093145 1.764678 12 H 4.394410 4.300069 2.749279 1.090288 1.790175 11 12 11 H 0.000000 12 H 1.766576 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6145396 2.2632606 1.8721560 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0004087548 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.58D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.008291 -0.012126 0.004819 Rot= 0.999998 0.001749 -0.000938 0.000035 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561473379 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000014538 0.000918067 -0.004015067 2 6 -0.000075083 0.000072322 0.004453464 3 8 -0.000030261 -0.003844099 0.001883567 4 6 -0.000005921 0.002786684 -0.002389148 5 6 -0.000004657 0.000007466 0.000007497 6 1 0.000003768 0.000007254 -0.000005074 7 1 0.000003088 -0.000005513 0.000003273 8 1 -0.000026331 0.000024631 0.000015472 9 6 0.000095309 0.000028534 0.000033233 10 1 0.000011329 -0.000006458 -0.000013970 11 1 0.000017881 0.000001305 0.000012260 12 1 -0.000003659 0.000009807 0.000014494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004453464 RMS 0.001380635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005052950 RMS 0.001008858 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.25D-05 DEPred=-9.34D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.1699D+00 2.5239D-01 Trust test= 9.90D-01 RLast= 8.41D-02 DXMaxT set to 6.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00204 0.02666 0.03177 0.03647 Eigenvalues --- 0.04727 0.05597 0.05899 0.10384 0.10956 Eigenvalues --- 0.12665 0.13073 0.14122 0.14319 0.19326 Eigenvalues --- 0.21245 0.22358 0.27873 0.33611 0.34245 Eigenvalues --- 0.34645 0.34942 0.35707 0.35767 0.36444 Eigenvalues --- 0.38123 0.48345 0.61796 0.951201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.31020129D-07 EMin= 1.54087067D-03 Quartic linear search produced a step of -0.00401. Iteration 1 RMS(Cart)= 0.00400251 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25850 -0.00001 0.00000 -0.00006 -0.00006 2.25844 R2 2.60679 -0.00002 -0.00001 0.00020 0.00018 2.60697 R3 2.85226 -0.00001 0.00000 0.00001 0.00001 2.85227 R4 2.60101 0.00001 0.00000 -0.00001 -0.00000 2.60101 R5 2.50069 0.00000 -0.00000 0.00002 0.00002 2.50072 R6 2.04714 0.00003 -0.00000 0.00001 0.00001 2.04715 R7 2.04173 0.00000 0.00000 -0.00000 -0.00000 2.04173 R8 2.04469 0.00000 0.00000 -0.00000 -0.00000 2.04469 R9 2.05477 -0.00001 -0.00000 0.00003 0.00003 2.05480 R10 2.06574 0.00001 0.00000 0.00003 0.00003 2.06577 R11 2.06035 -0.00000 0.00000 -0.00006 -0.00006 2.06029 A1 2.07334 0.00002 -0.00002 -0.00014 -0.00016 2.07319 A2 2.17498 0.00012 -0.00001 0.00040 0.00039 2.17537 A3 2.03469 -0.00018 0.00003 -0.00025 -0.00022 2.03446 A4 2.10819 -0.00023 0.00003 -0.00048 -0.00044 2.10775 A5 2.11533 0.00002 -0.00001 -0.00003 -0.00004 2.11529 A6 2.02087 -0.00001 0.00001 0.00017 0.00018 2.02105 A7 2.14566 -0.00000 0.00000 -0.00010 -0.00010 2.14555 A8 2.08791 0.00001 0.00000 0.00002 0.00002 2.08793 A9 2.12146 -0.00000 -0.00000 0.00002 0.00002 2.12148 A10 2.07365 -0.00000 0.00000 -0.00004 -0.00004 2.07361 A11 1.89090 -0.00002 -0.00001 -0.00016 -0.00017 1.89072 A12 1.92179 -0.00001 0.00001 -0.00035 -0.00034 1.92145 A13 1.94910 0.00002 0.00001 0.00051 0.00052 1.94962 A14 1.88593 0.00002 0.00000 -0.00010 -0.00010 1.88583 A15 1.93009 -0.00000 -0.00001 -0.00012 -0.00012 1.92997 A16 1.88518 -0.00001 0.00000 0.00019 0.00019 1.88537 D1 -2.51328 -0.00505 -0.00000 0.00000 0.00000 -2.51327 D2 0.64759 -0.00323 -0.00016 -0.00060 -0.00076 0.64683 D3 -0.34846 0.00097 -0.00000 -0.00369 -0.00369 -0.35215 D4 1.71062 0.00098 -0.00000 -0.00410 -0.00411 1.70652 D5 -2.47830 0.00097 0.00001 -0.00376 -0.00375 -2.48205 D6 2.77261 -0.00098 0.00016 -0.00305 -0.00289 2.76972 D7 -1.45149 -0.00097 0.00017 -0.00347 -0.00330 -1.45480 D8 0.64277 -0.00098 0.00018 -0.00313 -0.00295 0.63982 D9 -2.86761 -0.00001 0.00002 -0.00570 -0.00569 -2.87330 D10 0.32779 -0.00003 0.00002 -0.00658 -0.00656 0.32123 D11 -3.07995 -0.00002 -0.00001 -0.00091 -0.00092 -3.08087 D12 0.04155 -0.00002 -0.00000 -0.00079 -0.00079 0.04076 D13 0.00390 0.00000 -0.00001 0.00003 0.00002 0.00393 D14 3.12541 0.00000 -0.00000 0.00016 0.00016 3.12556 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.012697 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-3.113617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.714417 -1.840590 0.996106 2 6 0 -0.108262 -0.836204 1.224340 3 8 0 1.270539 -0.871333 1.195472 4 6 0 2.012614 -0.118195 2.076707 5 6 0 3.303092 0.096409 1.877228 6 1 0 3.873680 0.643624 2.613657 7 1 0 3.810402 -0.279638 0.998618 8 1 0 1.485646 0.235274 2.954727 9 6 0 -0.743351 0.499892 1.523774 10 1 0 -1.765127 0.483793 1.152224 11 1 0 -0.778219 0.665493 2.603755 12 1 0 -0.185055 1.321476 1.074367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195117 0.000000 3 O 2.217940 1.379550 0.000000 4 C 3.401623 2.395867 1.376396 0.000000 5 C 4.546287 3.596299 2.352146 1.323322 0.000000 6 H 5.462456 4.469446 3.329066 2.081405 1.080435 7 H 4.786499 3.964422 2.615294 2.102471 1.082003 8 H 3.603565 2.585120 2.089456 1.083307 2.117404 9 C 2.399400 1.509355 2.458412 2.878039 4.081841 10 H 2.555605 2.119622 3.324681 3.935529 5.134447 11 H 2.978096 2.146328 2.922756 2.946302 4.184352 12 H 3.207025 2.164249 2.634736 2.811955 3.783193 6 7 8 9 10 6 H 0.000000 7 H 1.861388 0.000000 8 H 2.446586 3.081557 0.000000 9 C 4.746101 4.649744 2.661968 0.000000 10 H 5.827304 5.629649 3.725360 1.087353 0.000000 11 H 4.651960 4.952291 2.330956 1.093160 1.764638 12 H 4.393430 4.304995 2.739860 1.090257 1.790084 11 12 11 H 0.000000 12 H 1.766687 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6145882 2.2635435 1.8718678 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0033144799 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000357 0.001456 -0.000192 Rot= 1.000000 -0.000242 -0.000113 -0.000114 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561473737 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000053351 0.000950831 -0.004044372 2 6 0.000081610 0.000066130 0.004498980 3 8 -0.000054452 -0.003825168 0.001931737 4 6 0.000015195 0.002798264 -0.002405084 5 6 -0.000001391 0.000000242 0.000000354 6 1 -0.000000260 0.000001074 -0.000000408 7 1 0.000000129 -0.000001005 0.000000611 8 1 -0.000006153 0.000002364 0.000005282 9 6 0.000011690 0.000003611 0.000007657 10 1 0.000001727 -0.000001105 -0.000000196 11 1 0.000000221 0.000005008 0.000001652 12 1 0.000005034 -0.000000245 0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498980 RMS 0.001389419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005056075 RMS 0.001008138 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.58D-07 DEPred=-3.11D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.23D-02 DXMaxT set to 6.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00216 0.02667 0.03177 0.03626 Eigenvalues --- 0.04722 0.05595 0.05899 0.10382 0.10956 Eigenvalues --- 0.12674 0.13083 0.14194 0.14314 0.19299 Eigenvalues --- 0.21127 0.21871 0.27330 0.33607 0.34210 Eigenvalues --- 0.34530 0.34940 0.35706 0.35765 0.36444 Eigenvalues --- 0.37515 0.45575 0.61786 0.951211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.92087936D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15904 -0.15904 Iteration 1 RMS(Cart)= 0.00058998 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25844 0.00000 -0.00001 -0.00000 -0.00001 2.25843 R2 2.60697 -0.00001 0.00003 -0.00001 0.00002 2.60700 R3 2.85227 0.00000 0.00000 0.00002 0.00002 2.85228 R4 2.60101 0.00000 -0.00000 0.00003 0.00002 2.60104 R5 2.50072 -0.00000 0.00000 -0.00001 -0.00000 2.50071 R6 2.04715 0.00001 0.00000 0.00002 0.00002 2.04717 R7 2.04173 0.00000 -0.00000 0.00000 0.00000 2.04173 R8 2.04469 -0.00000 -0.00000 0.00000 0.00000 2.04469 R9 2.05480 -0.00000 0.00000 0.00000 0.00001 2.05481 R10 2.06577 0.00000 0.00000 0.00000 0.00001 2.06578 R11 2.06029 0.00000 -0.00001 -0.00000 -0.00001 2.06028 A1 2.07319 0.00003 -0.00002 0.00004 0.00002 2.07320 A2 2.17537 -0.00002 0.00006 0.00003 0.00009 2.17546 A3 2.03446 -0.00004 -0.00004 -0.00007 -0.00010 2.03436 A4 2.10775 -0.00005 -0.00007 -0.00014 -0.00021 2.10754 A5 2.11529 0.00000 -0.00001 0.00002 0.00001 2.11531 A6 2.02105 -0.00000 0.00003 -0.00004 -0.00001 2.02104 A7 2.14555 0.00000 -0.00002 0.00002 0.00000 2.14556 A8 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08794 A9 2.12148 -0.00000 0.00000 -0.00000 0.00000 2.12148 A10 2.07361 0.00000 -0.00001 0.00000 -0.00000 2.07360 A11 1.89072 -0.00000 -0.00003 0.00002 -0.00001 1.89072 A12 1.92145 0.00001 -0.00005 0.00002 -0.00004 1.92141 A13 1.94962 -0.00000 0.00008 -0.00002 0.00006 1.94968 A14 1.88583 -0.00000 -0.00002 -0.00004 -0.00005 1.88578 A15 1.92997 0.00000 -0.00002 0.00004 0.00002 1.92999 A16 1.88537 -0.00000 0.00003 -0.00001 0.00002 1.88538 D1 -2.51327 -0.00506 0.00000 0.00000 -0.00000 -2.51328 D2 0.64683 -0.00319 -0.00012 -0.00004 -0.00016 0.64667 D3 -0.35215 0.00099 -0.00059 -0.00060 -0.00119 -0.35334 D4 1.70652 0.00099 -0.00065 -0.00063 -0.00128 1.70524 D5 -2.48205 0.00099 -0.00060 -0.00065 -0.00125 -2.48330 D6 2.76972 -0.00099 -0.00046 -0.00056 -0.00102 2.76870 D7 -1.45480 -0.00099 -0.00053 -0.00058 -0.00111 -1.45590 D8 0.63982 -0.00100 -0.00047 -0.00061 -0.00108 0.63875 D9 -2.87330 -0.00000 -0.00090 0.00094 0.00004 -2.87326 D10 0.32123 -0.00000 -0.00104 0.00108 0.00004 0.32127 D11 -3.08087 -0.00000 -0.00015 0.00011 -0.00004 -3.08091 D12 0.04076 -0.00000 -0.00013 0.00009 -0.00003 0.04073 D13 0.00393 -0.00000 0.00000 -0.00004 -0.00003 0.00390 D14 3.12556 -0.00000 0.00002 -0.00006 -0.00003 3.12553 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-1.786206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3796 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5094 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3764 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3233 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0833 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0874 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0903 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.7848 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.6396 -DE/DX = 0.0 ! ! A3 A(3,2,9) 116.5662 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.7651 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.1974 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.7977 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9312 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6296 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5517 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.809 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.3305 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.0911 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.7049 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.0503 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.5791 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.0236 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -144.0 -DE/DX = -0.0051 ! ! D2 D(9,2,3,4) 37.0607 -DE/DX = -0.0032 ! ! D3 D(1,2,9,10) -20.1769 -DE/DX = 0.001 ! ! D4 D(1,2,9,11) 97.7763 -DE/DX = 0.001 ! ! D5 D(1,2,9,12) -142.211 -DE/DX = 0.001 ! ! D6 D(3,2,9,10) 158.6932 -DE/DX = -0.001 ! ! D7 D(3,2,9,11) -83.3537 -DE/DX = -0.001 ! ! D8 D(3,2,9,12) 36.6591 -DE/DX = -0.001 ! ! D9 D(2,3,4,5) -164.6278 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 18.4053 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.5211 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.3354 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.225 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.0816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02704878 RMS(Int)= 0.01017503 Iteration 2 RMS(Cart)= 0.00045566 RMS(Int)= 0.01016725 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.01016725 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01016725 Iteration 1 RMS(Cart)= 0.01046309 RMS(Int)= 0.00392954 Iteration 2 RMS(Cart)= 0.00404531 RMS(Int)= 0.00437048 Iteration 3 RMS(Cart)= 0.00156329 RMS(Int)= 0.00474100 Iteration 4 RMS(Cart)= 0.00060405 RMS(Int)= 0.00490657 Iteration 5 RMS(Cart)= 0.00023340 RMS(Int)= 0.00497346 Iteration 6 RMS(Cart)= 0.00009018 RMS(Int)= 0.00499972 Iteration 7 RMS(Cart)= 0.00003484 RMS(Int)= 0.00500993 Iteration 8 RMS(Cart)= 0.00001346 RMS(Int)= 0.00501388 Iteration 9 RMS(Cart)= 0.00000520 RMS(Int)= 0.00501541 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00501600 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00501623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.705835 -1.846166 1.051868 2 6 0 -0.106745 -0.825376 1.218133 3 8 0 1.271897 -0.848959 1.173309 4 6 0 2.017945 -0.136206 2.084389 5 6 0 3.304745 0.097910 1.883047 6 1 0 3.879205 0.611135 2.640705 7 1 0 3.805428 -0.229085 0.981203 8 1 0 1.497758 0.168101 2.984708 9 6 0 -0.749941 0.509496 1.505546 10 1 0 -1.781855 0.472330 1.164637 11 1 0 -0.755520 0.699563 2.582094 12 1 0 -0.215542 1.327256 1.021337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195226 0.000000 3 O 2.218242 1.379572 0.000000 4 C 3.377728 2.395760 1.376471 0.000000 5 C 4.533767 3.596225 2.352182 1.323330 0.000000 6 H 5.439240 4.469348 3.329141 2.081416 1.080486 7 H 4.792853 3.964441 2.615325 2.102555 1.082095 8 H 3.556539 2.584998 2.089639 1.083407 2.117495 9 C 2.399357 1.509368 2.458376 2.900549 4.092969 10 H 2.558507 2.119645 3.327354 3.956607 5.150709 11 H 2.970656 2.146331 2.914278 2.939103 4.163701 12 H 3.211219 2.164345 2.640356 2.874067 3.827043 6 7 8 9 10 6 H 0.000000 7 H 1.861547 0.000000 8 H 2.446611 3.081741 0.000000 9 C 4.767380 4.644548 2.712310 0.000000 10 H 5.851978 5.634125 3.763120 1.087403 0.000000 11 H 4.635939 4.922142 2.349854 1.093211 1.764704 12 H 4.461181 4.311845 2.851992 1.090308 1.790187 11 12 11 H 0.000000 12 H 1.766786 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5660522 2.2603728 1.8784512 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9480112790 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000048 -0.020491 0.001491 Rot= 0.999988 0.004848 -0.000718 0.000466 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560475480 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000502289 0.001545246 -0.006411215 2 6 -0.000424928 -0.001355494 0.010671775 3 8 0.000889316 -0.003637957 0.000455331 4 6 -0.000232713 0.003257383 -0.002986353 5 6 0.000131845 0.000125785 0.000071131 6 1 0.000003484 -0.000107467 0.000019359 7 1 -0.000041314 0.000048825 0.000051331 8 1 -0.000259408 -0.000023388 0.000011767 9 6 0.000176733 0.000233460 -0.001924120 10 1 -0.000068826 0.000210096 0.000011965 11 1 0.000279780 -0.000350602 -0.000076483 12 1 0.000048320 0.000054113 0.000105514 ------------------------------------------------------------------- Cartesian Forces: Max 0.010671775 RMS 0.002343133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006588239 RMS 0.001422867 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00216 0.02667 0.03177 0.03628 Eigenvalues --- 0.04722 0.05595 0.05899 0.10382 0.10956 Eigenvalues --- 0.12674 0.13081 0.14193 0.14317 0.19298 Eigenvalues --- 0.21129 0.21874 0.27330 0.33607 0.34223 Eigenvalues --- 0.34530 0.34940 0.35706 0.35773 0.36462 Eigenvalues --- 0.37516 0.45578 0.61786 0.951211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80770047D-04 EMin= 1.41100077D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01733521 RMS(Int)= 0.00018968 Iteration 2 RMS(Cart)= 0.00025048 RMS(Int)= 0.00006503 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006503 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25865 -0.00018 0.00000 -0.00128 -0.00128 2.25737 R2 2.60701 0.00057 0.00000 0.00396 0.00396 2.61097 R3 2.85229 -0.00041 0.00000 -0.00083 -0.00083 2.85147 R4 2.60115 -0.00038 0.00000 -0.00066 -0.00066 2.60049 R5 2.50073 0.00008 0.00000 0.00013 0.00013 2.50086 R6 2.04734 0.00013 0.00000 0.00049 0.00049 2.04784 R7 2.04182 -0.00004 0.00000 -0.00013 -0.00013 2.04169 R8 2.04486 -0.00008 0.00000 -0.00018 -0.00018 2.04469 R9 2.05489 0.00005 0.00000 0.00004 0.00004 2.05493 R10 2.06587 -0.00014 0.00000 -0.00002 -0.00002 2.06585 R11 2.06038 0.00002 0.00000 -0.00024 -0.00024 2.06014 A1 2.07348 0.00117 0.00000 0.00418 0.00394 2.07742 A2 2.17513 0.00029 0.00000 0.00345 0.00321 2.17834 A3 2.03438 -0.00138 0.00000 -0.00687 -0.00711 2.02726 A4 2.10747 -0.00126 0.00000 -0.00765 -0.00765 2.09981 A5 2.11524 0.00042 0.00000 0.00270 0.00270 2.11793 A6 2.02111 -0.00044 0.00000 -0.00249 -0.00249 2.01862 A7 2.14555 0.00002 0.00000 -0.00022 -0.00022 2.14533 A8 2.08787 -0.00000 0.00000 -0.00021 -0.00021 2.08766 A9 2.12148 0.00000 0.00000 0.00014 0.00014 2.12162 A10 2.07367 -0.00000 0.00000 0.00003 0.00003 2.07371 A11 1.89069 0.00045 0.00000 0.00370 0.00370 1.89439 A12 1.92139 -0.00074 0.00000 -0.00139 -0.00140 1.91999 A13 1.94968 0.00010 0.00000 -0.00303 -0.00304 1.94665 A14 1.88581 0.00015 0.00000 0.00034 0.00034 1.88615 A15 1.93000 -0.00009 0.00000 0.00166 0.00166 1.93167 A16 1.88539 0.00012 0.00000 -0.00122 -0.00122 1.88417 D1 -2.40856 -0.00659 0.00000 0.00000 0.00000 -2.40855 D2 0.71263 -0.00276 0.00000 0.03891 0.03891 0.75154 D3 -0.37398 0.00210 0.00000 0.01779 0.01779 -0.35619 D4 1.68460 0.00212 0.00000 0.01959 0.01959 1.70419 D5 -2.50393 0.00184 0.00000 0.01515 0.01515 -2.48878 D6 2.78934 -0.00198 0.00000 -0.02364 -0.02364 2.76570 D7 -1.43526 -0.00196 0.00000 -0.02184 -0.02185 -1.45711 D8 0.65939 -0.00224 0.00000 -0.02629 -0.02628 0.63311 D9 -2.87325 -0.00007 0.00000 0.00049 0.00049 -2.87276 D10 0.32128 -0.00002 0.00000 0.00072 0.00072 0.32201 D11 -3.08091 0.00012 0.00000 0.00212 0.00212 -3.07879 D12 0.04073 0.00006 0.00000 0.00035 0.00035 0.04108 D13 0.00390 0.00006 0.00000 0.00181 0.00181 0.00570 D14 3.12553 -0.00001 0.00000 0.00004 0.00004 3.12557 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.056603 0.001800 NO RMS Displacement 0.017318 0.001200 NO Predicted change in Energy=-9.080737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.711805 -1.848293 1.060936 2 6 0 -0.110221 -0.831022 1.234716 3 8 0 1.269804 -0.848769 1.169737 4 6 0 2.017340 -0.145179 2.086177 5 6 0 3.300571 0.105123 1.881118 6 1 0 3.874974 0.608935 2.645011 7 1 0 3.798781 -0.200771 0.970654 8 1 0 1.499995 0.138148 2.995253 9 6 0 -0.746272 0.510926 1.502087 10 1 0 -1.777312 0.479612 1.157898 11 1 0 -0.753416 0.714100 2.576218 12 1 0 -0.200898 1.317190 1.011172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194547 0.000000 3 O 2.222084 1.381667 0.000000 4 C 3.376380 2.392045 1.376122 0.000000 5 C 4.537366 3.595512 2.353718 1.323398 0.000000 6 H 5.439283 4.465891 3.329902 2.081295 1.080415 7 H 4.802902 3.968279 2.618255 2.102621 1.082002 8 H 3.546771 2.575184 2.087942 1.083669 2.117655 9 C 2.400357 1.508931 2.454341 2.899859 4.084762 10 H 2.562000 2.121993 3.324101 3.956191 5.142780 11 H 2.977191 2.144931 2.917905 2.942038 4.157984 12 H 3.206834 2.161714 2.622877 2.866137 3.806074 6 7 8 9 10 6 H 0.000000 7 H 1.861424 0.000000 8 H 2.446392 3.081929 0.000000 9 C 4.761490 4.631030 2.722906 0.000000 10 H 5.846072 5.620569 3.772692 1.087424 0.000000 11 H 4.630096 4.912975 2.363297 1.093200 1.764930 12 H 4.447897 4.278234 2.867011 1.090180 1.791130 11 12 11 H 0.000000 12 H 1.765889 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5671605 2.2598997 1.8807913 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9610662668 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.006234 -0.008964 0.003740 Rot= 0.999999 0.001331 -0.000560 0.000129 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560565827 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000141463 0.000821250 -0.004477119 2 6 0.000076300 0.000403418 0.005140645 3 8 0.000068095 -0.004481788 0.001689268 4 6 -0.000099431 0.003217655 -0.002394192 5 6 -0.000014161 0.000003617 0.000009118 6 1 0.000004739 0.000007476 -0.000005658 7 1 0.000007666 -0.000004715 0.000002224 8 1 -0.000020963 0.000013359 0.000022973 9 6 0.000084692 0.000019194 0.000000160 10 1 0.000006986 -0.000004843 -0.000005604 11 1 0.000043461 0.000001202 0.000015478 12 1 -0.000015921 0.000004176 0.000002707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005140645 RMS 0.001549064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005524496 RMS 0.001102608 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.03D-05 DEPred=-9.08D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 1.1699D+00 1.9845D-01 Trust test= 9.95D-01 RLast= 6.62D-02 DXMaxT set to 6.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00216 0.02667 0.03177 0.03712 Eigenvalues --- 0.04731 0.05600 0.05894 0.10382 0.10955 Eigenvalues --- 0.12668 0.13079 0.14176 0.14316 0.19300 Eigenvalues --- 0.21127 0.21754 0.27243 0.33605 0.34201 Eigenvalues --- 0.34531 0.34941 0.35704 0.35724 0.36391 Eigenvalues --- 0.37443 0.45382 0.61786 0.951211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.57389897D-07 EMin= 1.41232900D-03 Quartic linear search produced a step of -0.00221. Iteration 1 RMS(Cart)= 0.00342328 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25737 0.00002 0.00000 -0.00005 -0.00005 2.25732 R2 2.61097 -0.00001 -0.00001 0.00031 0.00031 2.61128 R3 2.85147 -0.00003 0.00000 -0.00018 -0.00018 2.85128 R4 2.60049 0.00001 0.00000 0.00004 0.00005 2.60054 R5 2.50086 -0.00000 -0.00000 0.00001 0.00001 2.50087 R6 2.04784 0.00003 -0.00000 0.00003 0.00003 2.04787 R7 2.04169 0.00000 0.00000 0.00001 0.00001 2.04170 R8 2.04469 0.00000 0.00000 0.00001 0.00001 2.04469 R9 2.05493 -0.00000 -0.00000 -0.00004 -0.00004 2.05489 R10 2.06585 0.00002 0.00000 -0.00001 -0.00001 2.06584 R11 2.06014 -0.00001 0.00000 0.00004 0.00004 2.06018 A1 2.07742 0.00001 -0.00001 -0.00018 -0.00019 2.07723 A2 2.17834 0.00012 -0.00001 0.00070 0.00069 2.17903 A3 2.02726 -0.00017 0.00002 -0.00052 -0.00050 2.02676 A4 2.09981 -0.00021 0.00002 -0.00023 -0.00021 2.09960 A5 2.11793 0.00001 -0.00001 0.00006 0.00005 2.11799 A6 2.01862 -0.00001 0.00001 0.00003 0.00004 2.01866 A7 2.14533 -0.00000 0.00000 -0.00009 -0.00009 2.14524 A8 2.08766 0.00001 0.00000 0.00002 0.00002 2.08768 A9 2.12162 0.00000 -0.00000 0.00003 0.00003 2.12165 A10 2.07371 -0.00001 -0.00000 -0.00005 -0.00005 2.07366 A11 1.89439 -0.00000 -0.00001 0.00025 0.00024 1.89463 A12 1.91999 -0.00003 0.00000 0.00015 0.00015 1.92014 A13 1.94665 0.00002 0.00001 -0.00047 -0.00046 1.94619 A14 1.88615 0.00003 -0.00000 0.00045 0.00044 1.88659 A15 1.93167 -0.00001 -0.00000 -0.00000 -0.00001 1.93166 A16 1.88417 -0.00001 0.00000 -0.00035 -0.00035 1.88383 D1 -2.40855 -0.00552 -0.00000 0.00000 -0.00000 -2.40855 D2 0.75154 -0.00351 -0.00009 0.00004 -0.00004 0.75150 D3 -0.35619 0.00108 -0.00004 0.00632 0.00628 -0.34991 D4 1.70419 0.00109 -0.00004 0.00710 0.00705 1.71124 D5 -2.48878 0.00108 -0.00003 0.00646 0.00643 -2.48236 D6 2.76570 -0.00106 0.00005 0.00627 0.00632 2.77202 D7 -1.45711 -0.00105 0.00005 0.00704 0.00709 -1.45002 D8 0.63311 -0.00107 0.00006 0.00640 0.00646 0.63957 D9 -2.87276 -0.00000 -0.00000 0.00057 0.00057 -2.87218 D10 0.32201 -0.00001 -0.00000 0.00052 0.00052 0.32252 D11 -3.07879 -0.00001 -0.00000 -0.00012 -0.00013 -3.07892 D12 0.04108 -0.00001 -0.00000 -0.00013 -0.00013 0.04095 D13 0.00570 -0.00000 -0.00000 -0.00006 -0.00006 0.00564 D14 3.12557 0.00000 -0.00000 -0.00006 -0.00006 3.12551 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.012801 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-3.794679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.711840 -1.848267 1.059163 2 6 0 -0.110457 -0.831051 1.233782 3 8 0 1.269750 -0.848851 1.169250 4 6 0 2.016789 -0.145755 2.086510 5 6 0 3.299960 0.105340 1.882019 6 1 0 3.873920 0.608818 2.646470 7 1 0 3.798607 -0.199569 0.971460 8 1 0 1.499136 0.136581 2.995738 9 6 0 -0.745781 0.511001 1.501809 10 1 0 -1.778648 0.478664 1.163310 11 1 0 -0.746642 0.716860 2.575447 12 1 0 -0.203253 1.316230 1.006016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194522 0.000000 3 O 2.222082 1.381829 0.000000 4 C 3.376301 2.392060 1.376146 0.000000 5 C 4.537423 3.595550 2.353778 1.323402 0.000000 6 H 5.439301 4.465889 3.329967 2.081314 1.080419 7 H 4.803127 3.968421 2.618360 2.102643 1.082005 8 H 3.546598 2.575187 2.088002 1.083685 2.117619 9 C 2.400674 1.508834 2.454009 2.899138 4.083766 10 H 2.561939 2.122070 3.324915 3.955697 5.142779 11 H 2.979967 2.144953 2.914563 2.935936 4.150878 12 H 3.205546 2.161320 2.623730 2.869400 3.808692 6 7 8 9 10 6 H 0.000000 7 H 1.861402 0.000000 8 H 2.446342 3.081925 0.000000 9 C 4.760405 4.630080 2.722438 0.000000 10 H 5.845359 5.621617 3.770767 1.087401 0.000000 11 H 4.622371 4.906313 2.357306 1.093196 1.765193 12 H 4.451388 4.279453 2.872054 1.090202 1.791125 11 12 11 H 0.000000 12 H 1.765682 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5660479 2.2602682 1.8810355 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9652235039 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000484 0.001145 -0.000657 Rot= 1.000000 -0.000220 0.000125 -0.000009 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560566375 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000194328 0.000857138 -0.004474570 2 6 0.000218549 0.000373637 0.005139562 3 8 0.000035124 -0.004455423 0.001723195 4 6 -0.000079151 0.003213869 -0.002404094 5 6 -0.000008974 -0.000000465 0.000005370 6 1 0.000002822 0.000000893 -0.000002123 7 1 0.000003298 -0.000000285 -0.000000074 8 1 -0.000009854 0.000002176 0.000009817 9 6 0.000018315 0.000003166 0.000004295 10 1 0.000002336 -0.000000706 -0.000002361 11 1 0.000018172 0.000005744 0.000001413 12 1 -0.000006309 0.000000254 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139562 RMS 0.001548603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005518150 RMS 0.001100383 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.49D-07 DEPred=-3.79D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.63D-02 DXMaxT set to 6.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00080 0.00220 0.02666 0.03179 0.03717 Eigenvalues --- 0.04752 0.05578 0.05900 0.10387 0.10954 Eigenvalues --- 0.12692 0.13113 0.14209 0.14341 0.19386 Eigenvalues --- 0.21209 0.21486 0.26963 0.33605 0.34213 Eigenvalues --- 0.34530 0.34939 0.35698 0.35715 0.36391 Eigenvalues --- 0.37051 0.44048 0.61775 0.950281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.14441340D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22325 -1.22325 Iteration 1 RMS(Cart)= 0.00445004 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25732 0.00002 -0.00006 0.00006 0.00000 2.25732 R2 2.61128 -0.00001 0.00037 -0.00021 0.00016 2.61144 R3 2.85128 -0.00001 -0.00022 0.00009 -0.00014 2.85115 R4 2.60054 -0.00000 0.00006 -0.00001 0.00005 2.60058 R5 2.50087 -0.00000 0.00001 -0.00002 -0.00001 2.50086 R6 2.04787 0.00001 0.00004 0.00000 0.00004 2.04791 R7 2.04170 0.00000 0.00001 -0.00000 0.00001 2.04170 R8 2.04469 0.00000 0.00001 0.00000 0.00001 2.04470 R9 2.05489 -0.00000 -0.00005 -0.00000 -0.00005 2.05484 R10 2.06584 0.00000 -0.00001 -0.00003 -0.00004 2.06580 R11 2.06018 -0.00000 0.00005 0.00002 0.00007 2.06025 A1 2.07723 0.00003 -0.00023 0.00018 -0.00005 2.07718 A2 2.17903 -0.00001 0.00085 -0.00039 0.00045 2.17948 A3 2.02676 -0.00006 -0.00061 0.00021 -0.00041 2.02635 A4 2.09960 -0.00007 -0.00026 0.00014 -0.00012 2.09949 A5 2.11799 0.00000 0.00007 0.00000 0.00007 2.11806 A6 2.01866 -0.00001 0.00005 -0.00013 -0.00008 2.01859 A7 2.14524 0.00000 -0.00011 0.00010 -0.00001 2.14523 A8 2.08768 0.00000 0.00003 0.00001 0.00004 2.08772 A9 2.12165 0.00000 0.00003 -0.00002 0.00001 2.12166 A10 2.07366 -0.00000 -0.00006 0.00001 -0.00005 2.07360 A11 1.89463 -0.00000 0.00030 -0.00001 0.00029 1.89492 A12 1.92014 -0.00001 0.00019 0.00021 0.00040 1.92054 A13 1.94619 0.00000 -0.00056 -0.00013 -0.00070 1.94549 A14 1.88659 0.00001 0.00054 -0.00002 0.00052 1.88711 A15 1.93166 -0.00000 -0.00001 0.00001 0.00000 1.93166 A16 1.88383 -0.00001 -0.00042 -0.00005 -0.00047 1.88336 D1 -2.40855 -0.00552 -0.00000 0.00000 -0.00000 -2.40856 D2 0.75150 -0.00348 -0.00005 0.00035 0.00030 0.75179 D3 -0.34991 0.00109 0.00769 0.00008 0.00777 -0.34214 D4 1.71124 0.00110 0.00863 0.00017 0.00879 1.72004 D5 -2.48236 0.00109 0.00786 0.00016 0.00802 -2.47434 D6 2.77202 -0.00108 0.00773 -0.00029 0.00744 2.77946 D7 -1.45002 -0.00107 0.00867 -0.00020 0.00847 -1.44155 D8 0.63957 -0.00108 0.00790 -0.00021 0.00769 0.64726 D9 -2.87218 0.00000 0.00070 0.00207 0.00277 -2.86942 D10 0.32252 -0.00000 0.00063 0.00247 0.00310 0.32562 D11 -3.07892 -0.00000 -0.00015 0.00047 0.00031 -3.07860 D12 0.04095 -0.00000 -0.00016 0.00043 0.00027 0.04122 D13 0.00564 -0.00000 -0.00008 0.00003 -0.00004 0.00560 D14 3.12551 -0.00000 -0.00008 -0.00001 -0.00008 3.12542 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.014970 0.001800 NO RMS Displacement 0.004451 0.001200 NO Predicted change in Energy=-1.909093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.712417 -1.848051 1.057596 2 6 0 -0.110717 -0.831179 1.233124 3 8 0 1.269608 -0.849602 1.169465 4 6 0 2.016270 -0.147260 2.087646 5 6 0 3.298938 0.106138 1.882877 6 1 0 3.872732 0.608651 2.648091 7 1 0 3.797426 -0.195967 0.971292 8 1 0 1.498843 0.132194 2.997915 9 6 0 -0.745008 0.511305 1.501032 10 1 0 -1.779902 0.477801 1.168987 11 1 0 -0.738721 0.721162 2.573858 12 1 0 -0.205511 1.314809 0.999093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194522 0.000000 3 O 2.222125 1.381916 0.000000 4 C 3.376304 2.392076 1.376170 0.000000 5 C 4.537721 3.595343 2.353842 1.323396 0.000000 6 H 5.439545 4.465771 3.330028 2.081334 1.080422 7 H 4.803698 3.968077 2.618468 2.102650 1.082010 8 H 3.546248 2.575511 2.087990 1.083705 2.117624 9 C 2.400887 1.508762 2.453709 2.898704 4.082091 10 H 2.561547 2.122196 3.325885 3.955447 5.142216 11 H 2.983387 2.145161 2.910842 2.929255 4.142269 12 H 3.203758 2.160791 2.624820 2.873831 3.810921 6 7 8 9 10 6 H 0.000000 7 H 1.861380 0.000000 8 H 2.446373 3.081944 0.000000 9 C 4.759070 4.627588 2.723830 0.000000 10 H 5.844411 5.621355 3.770224 1.087373 0.000000 11 H 4.613423 4.897547 2.352317 1.093177 1.765487 12 H 4.455325 4.278635 2.880745 1.090238 1.791132 11 12 11 H 0.000000 12 H 1.765394 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5650229 2.2605728 1.8814157 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9692221905 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000588 0.000557 -0.000576 Rot= 1.000000 -0.000123 0.000165 0.000039 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560566579 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000198812 0.000888911 -0.004458855 2 6 0.000257156 0.000348403 0.005124635 3 8 0.000015933 -0.004436483 0.001734551 4 6 -0.000065174 0.003200191 -0.002396876 5 6 -0.000001388 -0.000000114 0.000001184 6 1 0.000000592 -0.000000659 0.000000132 7 1 -0.000000066 0.000000153 -0.000000042 8 1 0.000001807 -0.000001620 -0.000000860 9 6 -0.000010045 -0.000002275 0.000003310 10 1 0.000000636 0.000000382 -0.000002260 11 1 0.000000576 0.000002061 -0.000003188 12 1 -0.000001215 0.000001050 -0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124635 RMS 0.001544186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005506171 RMS 0.001097927 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.04D-07 DEPred=-1.91D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.02D-02 DXMaxT set to 6.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00070 0.00221 0.02666 0.03179 0.03723 Eigenvalues --- 0.04755 0.05577 0.05902 0.10390 0.10952 Eigenvalues --- 0.12696 0.13131 0.14204 0.14368 0.19416 Eigenvalues --- 0.21336 0.22377 0.27117 0.33605 0.34241 Eigenvalues --- 0.34647 0.34941 0.35706 0.35722 0.36394 Eigenvalues --- 0.37518 0.45053 0.61775 0.950561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.21619126D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43604 -0.78840 0.35236 Iteration 1 RMS(Cart)= 0.00087299 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25732 -0.00000 0.00002 -0.00001 0.00000 2.25732 R2 2.61144 -0.00000 -0.00004 0.00002 -0.00002 2.61142 R3 2.85115 0.00000 0.00001 -0.00000 0.00000 2.85115 R4 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R5 2.50086 -0.00000 -0.00001 0.00000 -0.00000 2.50085 R6 2.04791 -0.00000 0.00001 -0.00000 0.00000 2.04791 R7 2.04170 -0.00000 0.00000 0.00000 0.00000 2.04170 R8 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R9 2.05484 0.00000 -0.00001 -0.00000 -0.00001 2.05483 R10 2.06580 -0.00000 -0.00001 -0.00000 -0.00001 2.06579 R11 2.06025 0.00000 0.00001 0.00000 0.00002 2.06027 A1 2.07718 0.00003 0.00004 -0.00003 0.00002 2.07720 A2 2.17948 -0.00007 -0.00005 0.00002 -0.00002 2.17946 A3 2.02635 0.00000 -0.00000 0.00001 0.00001 2.02636 A4 2.09949 0.00002 0.00002 0.00004 0.00007 2.09955 A5 2.11806 -0.00000 0.00001 -0.00000 0.00001 2.11807 A6 2.01859 0.00000 -0.00005 0.00002 -0.00003 2.01856 A7 2.14523 0.00000 0.00003 -0.00002 0.00001 2.14524 A8 2.08772 0.00000 0.00001 0.00001 0.00001 2.08773 A9 2.12166 -0.00000 -0.00000 -0.00001 -0.00001 2.12165 A10 2.07360 -0.00000 -0.00000 0.00000 -0.00000 2.07360 A11 1.89492 -0.00000 0.00004 -0.00002 0.00002 1.89494 A12 1.92054 0.00000 0.00012 -0.00003 0.00009 1.92063 A13 1.94549 0.00000 -0.00014 0.00004 -0.00010 1.94539 A14 1.88711 0.00000 0.00007 0.00003 0.00010 1.88721 A15 1.93166 -0.00000 0.00000 -0.00002 -0.00002 1.93164 A16 1.88336 -0.00000 -0.00008 0.00000 -0.00008 1.88328 D1 -2.40856 -0.00551 -0.00000 0.00000 -0.00000 -2.40856 D2 0.75179 -0.00347 0.00014 -0.00002 0.00013 0.75193 D3 -0.34214 0.00109 0.00117 -0.00001 0.00116 -0.34098 D4 1.72004 0.00109 0.00135 -0.00001 0.00134 1.72138 D5 -2.47434 0.00109 0.00123 0.00000 0.00123 -2.47311 D6 2.77946 -0.00109 0.00102 -0.00000 0.00102 2.78047 D7 -1.44155 -0.00109 0.00120 0.00000 0.00120 -1.44035 D8 0.64726 -0.00109 0.00108 0.00001 0.00109 0.64835 D9 -2.86942 0.00000 0.00100 0.00003 0.00104 -2.86838 D10 0.32562 0.00000 0.00117 0.00001 0.00118 0.32680 D11 -3.07860 0.00000 0.00018 -0.00003 0.00015 -3.07846 D12 0.04122 0.00000 0.00016 -0.00004 0.00012 0.04135 D13 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00559 D14 3.12542 -0.00000 -0.00001 -0.00001 -0.00002 3.12540 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002546 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-8.262692D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.712634 -1.847963 1.057519 2 6 0 -0.110762 -0.831211 1.233163 3 8 0 1.269561 -0.849890 1.169765 4 6 0 2.016258 -0.147721 2.088049 5 6 0 3.298725 0.106399 1.882931 6 1 0 3.872623 0.608624 2.648258 7 1 0 3.796967 -0.194855 0.970929 8 1 0 1.499072 0.130847 2.998728 9 6 0 -0.744871 0.511418 1.500782 10 1 0 -1.780000 0.477746 1.169505 11 1 0 -0.737693 0.722039 2.573445 12 1 0 -0.205705 1.314569 0.997902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194523 0.000000 3 O 2.222127 1.381904 0.000000 4 C 3.376340 2.392113 1.376170 0.000000 5 C 4.537823 3.595263 2.353848 1.323394 0.000000 6 H 5.439655 4.465755 3.330035 2.081341 1.080422 7 H 4.803828 3.967878 2.618470 2.102642 1.082010 8 H 3.546213 2.575721 2.087972 1.083706 2.117629 9 C 2.400875 1.508763 2.453705 2.898824 4.081758 10 H 2.561393 2.122210 3.326025 3.955566 5.142015 11 H 2.983885 2.145224 2.910386 2.928539 4.141074 12 H 3.203458 2.160726 2.625040 2.874689 3.811035 6 7 8 9 10 6 H 0.000000 7 H 1.861380 0.000000 8 H 2.446394 3.081943 0.000000 9 C 4.758928 4.626862 2.724693 0.000000 10 H 5.844312 5.620887 3.770770 1.087368 0.000000 11 H 4.612318 4.896110 2.352337 1.093169 1.765539 12 H 4.455871 4.277905 2.882840 1.090248 1.791124 11 12 11 H 0.000000 12 H 1.765345 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5649188 2.2605565 1.8814786 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9690406939 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000101 -0.000148 -0.000016 Rot= 1.000000 0.000023 0.000030 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.560566589 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000192583 0.000883307 -0.004454172 2 6 0.000239589 0.000354394 0.005119992 3 8 0.000019887 -0.004437012 0.001727321 4 6 -0.000066519 0.003199448 -0.002392360 5 6 -0.000000662 -0.000000110 0.000000309 6 1 0.000000031 -0.000000145 0.000000090 7 1 0.000000433 -0.000000257 0.000000341 8 1 -0.000000334 0.000000429 0.000000123 9 6 0.000000140 0.000000112 -0.000000444 10 1 0.000000089 -0.000000057 -0.000000512 11 1 -0.000000065 0.000000225 -0.000000154 12 1 -0.000000007 -0.000000333 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005119992 RMS 0.001542812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005504025 RMS 0.001097485 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.02D-08 DEPred=-8.26D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.30D-03 DXMaxT set to 6.96D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00067 0.00216 0.02667 0.03179 0.03687 Eigenvalues --- 0.04737 0.05581 0.05872 0.10384 0.10944 Eigenvalues --- 0.12685 0.13085 0.14167 0.14255 0.19317 Eigenvalues --- 0.20557 0.21383 0.26910 0.33608 0.34138 Eigenvalues --- 0.34400 0.34939 0.35680 0.35716 0.36378 Eigenvalues --- 0.36808 0.43722 0.61774 0.950381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.93882737D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.94062 0.07485 -0.01547 0.00000 Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25732 0.00000 -0.00000 0.00000 0.00000 2.25732 R2 2.61142 0.00000 0.00000 -0.00000 0.00000 2.61142 R3 2.85115 -0.00000 -0.00000 0.00000 -0.00000 2.85115 R4 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R5 2.50085 -0.00000 0.00000 -0.00000 -0.00000 2.50085 R6 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R7 2.04170 -0.00000 0.00000 -0.00000 -0.00000 2.04170 R8 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R9 2.05483 0.00000 -0.00000 0.00000 -0.00000 2.05483 R10 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R11 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 A1 2.07720 0.00003 -0.00000 -0.00000 -0.00000 2.07719 A2 2.17946 -0.00006 0.00001 -0.00001 -0.00000 2.17946 A3 2.02636 -0.00001 -0.00001 0.00001 0.00000 2.02636 A4 2.09955 0.00000 -0.00001 0.00001 0.00000 2.09956 A5 2.11807 -0.00000 0.00000 -0.00000 -0.00000 2.11807 A6 2.01856 0.00000 0.00000 0.00000 0.00000 2.01856 A7 2.14524 0.00000 -0.00000 0.00000 0.00000 2.14524 A8 2.08773 0.00000 -0.00000 0.00000 0.00000 2.08773 A9 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A10 2.07360 -0.00000 -0.00000 -0.00000 -0.00000 2.07360 A11 1.89494 -0.00000 0.00000 -0.00000 -0.00000 1.89494 A12 1.92063 -0.00000 0.00000 0.00000 0.00000 1.92064 A13 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94538 A14 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A15 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A16 1.88328 0.00000 -0.00000 0.00000 -0.00000 1.88328 D1 -2.40856 -0.00550 0.00000 0.00000 -0.00000 -2.40856 D2 0.75193 -0.00347 -0.00000 0.00000 0.00000 0.75193 D3 -0.34098 0.00108 0.00005 0.00000 0.00005 -0.34093 D4 1.72138 0.00108 0.00006 0.00000 0.00006 1.72143 D5 -2.47311 0.00108 0.00005 0.00001 0.00006 -2.47305 D6 2.78047 -0.00108 0.00005 -0.00000 0.00005 2.78053 D7 -1.44035 -0.00108 0.00006 -0.00000 0.00006 -1.44029 D8 0.64835 -0.00108 0.00005 0.00000 0.00006 0.64841 D9 -2.86838 -0.00000 -0.00002 -0.00000 -0.00002 -2.86840 D10 0.32680 -0.00000 -0.00002 -0.00000 -0.00003 0.32677 D11 -3.07846 0.00000 -0.00000 0.00000 0.00000 -3.07846 D12 0.04135 -0.00000 -0.00000 0.00000 -0.00000 0.04135 D13 0.00559 0.00000 -0.00000 0.00001 0.00000 0.00560 D14 3.12540 0.00000 0.00000 0.00000 0.00000 3.12540 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.708303D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3234 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0837 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0874 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.0146 -DE/DX = 0.0 ! ! A2 A(1,2,9) 124.8737 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 116.1019 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.2955 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.3566 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.6548 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9132 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6183 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5616 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8086 -DE/DX = 0.0 ! ! A11 A(2,9,10) 108.572 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.0442 -DE/DX = 0.0 ! ! A13 A(2,9,12) 111.4625 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.1292 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.6748 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.9038 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -138.0001 -DE/DX = -0.0055 ! ! D2 D(9,2,3,4) 43.0822 -DE/DX = -0.0035 ! ! D3 D(1,2,9,10) -19.537 -DE/DX = 0.0011 ! ! D4 D(1,2,9,11) 98.6276 -DE/DX = 0.0011 ! ! D5 D(1,2,9,12) -141.6985 -DE/DX = 0.0011 ! ! D6 D(3,2,9,10) 159.3094 -DE/DX = -0.0011 ! ! D7 D(3,2,9,11) -82.526 -DE/DX = -0.0011 ! ! D8 D(3,2,9,12) 37.1479 -DE/DX = -0.0011 ! ! D9 D(2,3,4,5) -164.346 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 18.7241 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.3825 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.369 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.3206 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.0721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02713962 RMS(Int)= 0.01017639 Iteration 2 RMS(Cart)= 0.00045339 RMS(Int)= 0.01016866 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.01016866 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01016866 Iteration 1 RMS(Cart)= 0.01049993 RMS(Int)= 0.00393110 Iteration 2 RMS(Cart)= 0.00406046 RMS(Int)= 0.00437226 Iteration 3 RMS(Cart)= 0.00156955 RMS(Int)= 0.00474306 Iteration 4 RMS(Cart)= 0.00060664 RMS(Int)= 0.00490881 Iteration 5 RMS(Cart)= 0.00023446 RMS(Int)= 0.00497580 Iteration 6 RMS(Cart)= 0.00009062 RMS(Int)= 0.00500211 Iteration 7 RMS(Cart)= 0.00003502 RMS(Int)= 0.00501233 Iteration 8 RMS(Cart)= 0.00001354 RMS(Int)= 0.00501629 Iteration 9 RMS(Cart)= 0.00000523 RMS(Int)= 0.00501783 Iteration 10 RMS(Cart)= 0.00000202 RMS(Int)= 0.00501842 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00501865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.700681 -1.850811 1.113845 2 6 0 -0.108967 -0.819286 1.227816 3 8 0 1.270705 -0.825416 1.149367 4 6 0 2.022691 -0.165905 2.094657 5 6 0 3.301318 0.106969 1.889603 6 1 0 3.880145 0.573419 2.673698 7 1 0 3.791758 -0.144082 0.958268 8 1 0 1.513436 0.062432 3.023707 9 6 0 -0.753446 0.520916 1.482547 10 1 0 -1.797304 0.465764 1.182897 11 1 0 -0.717766 0.757100 2.549346 12 1 0 -0.240346 1.318901 0.945226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194638 0.000000 3 O 2.222400 1.381914 0.000000 4 C 3.349277 2.392130 1.376231 0.000000 5 C 4.522245 3.595268 2.353865 1.323403 0.000000 6 H 5.412393 4.465782 3.330090 2.081351 1.080473 7 H 4.808236 3.967897 2.618480 2.102726 1.082101 8 H 3.494336 2.575819 2.088144 1.083795 2.117711 9 C 2.400794 1.508769 2.453734 2.924609 4.096116 10 H 2.563956 2.122229 3.328807 3.977773 5.159856 11 H 2.976937 2.145244 2.901434 2.927249 4.124436 12 H 3.207399 2.160777 2.631168 2.940608 3.860572 6 7 8 9 10 6 H 0.000000 7 H 1.861538 0.000000 8 H 2.446411 3.082116 0.000000 9 C 4.784534 4.623416 2.779234 0.000000 10 H 5.870903 5.626720 3.809496 1.087415 0.000000 11 H 4.603258 4.866155 2.384501 1.093214 1.765634 12 H 4.530100 4.289330 2.995756 1.090305 1.791214 11 12 11 H 0.000000 12 H 1.765433 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5095101 2.2575771 1.8884037 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9112050059 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.49D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000820 -0.018822 0.002490 Rot= 0.999988 0.004770 -0.000730 0.000454 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559519987 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000729857 0.001352644 -0.006642596 2 6 -0.000123984 -0.000854095 0.011234018 3 8 0.000984711 -0.004045392 0.000022902 4 6 -0.000335030 0.003499559 -0.002775733 5 6 0.000136429 0.000115062 0.000056886 6 1 -0.000005802 -0.000088101 0.000005644 7 1 -0.000036943 0.000035830 0.000059852 8 1 -0.000253004 -0.000048449 0.000029469 9 6 0.000090695 0.000135576 -0.002039933 10 1 -0.000074159 0.000209794 0.000000853 11 1 0.000361534 -0.000376169 -0.000036560 12 1 -0.000014589 0.000063740 0.000085199 ------------------------------------------------------------------- Cartesian Forces: Max 0.011234018 RMS 0.002446497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006708354 RMS 0.001447912 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00067 0.00216 0.02667 0.03179 0.03688 Eigenvalues --- 0.04737 0.05580 0.05872 0.10384 0.10943 Eigenvalues --- 0.12685 0.13082 0.14172 0.14251 0.19307 Eigenvalues --- 0.20547 0.21383 0.26914 0.33608 0.34141 Eigenvalues --- 0.34404 0.34939 0.35687 0.35720 0.36396 Eigenvalues --- 0.36807 0.43720 0.61774 0.950381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.99376454D-04 EMin= 6.68931108D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04025639 RMS(Int)= 0.00082266 Iteration 2 RMS(Cart)= 0.00093171 RMS(Int)= 0.00007539 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007539 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25754 -0.00017 0.00000 -0.00131 -0.00131 2.25622 R2 2.61144 0.00064 0.00000 0.00470 0.00470 2.61614 R3 2.85116 -0.00046 0.00000 -0.00166 -0.00166 2.84950 R4 2.60070 -0.00039 0.00000 -0.00051 -0.00051 2.60019 R5 2.50087 0.00008 0.00000 0.00008 0.00008 2.50095 R6 2.04808 0.00013 0.00000 0.00066 0.00066 2.04873 R7 2.04180 -0.00004 0.00000 -0.00012 -0.00012 2.04168 R8 2.04487 -0.00008 0.00000 -0.00013 -0.00013 2.04475 R9 2.05492 0.00006 0.00000 -0.00031 -0.00031 2.05461 R10 2.06588 -0.00010 0.00000 -0.00017 -0.00017 2.06570 R11 2.06038 -0.00000 0.00000 0.00021 0.00021 2.06059 A1 2.07746 0.00118 0.00000 0.00423 0.00395 2.08141 A2 2.17916 0.00021 0.00000 0.00469 0.00441 2.18357 A3 2.02638 -0.00132 0.00000 -0.00813 -0.00841 2.01798 A4 2.09949 -0.00123 0.00000 -0.00701 -0.00701 2.09248 A5 2.11800 0.00040 0.00000 0.00299 0.00299 2.12100 A6 2.01863 -0.00043 0.00000 -0.00293 -0.00293 2.01570 A7 2.14524 0.00003 0.00000 -0.00019 -0.00019 2.14504 A8 2.08767 -0.00001 0.00000 -0.00004 -0.00004 2.08763 A9 2.12165 0.00001 0.00000 0.00018 0.00018 2.12183 A10 2.07367 0.00000 0.00000 -0.00018 -0.00018 2.07348 A11 1.89491 0.00046 0.00000 0.00514 0.00513 1.90004 A12 1.92061 -0.00085 0.00000 0.00067 0.00066 1.92126 A13 1.94539 0.00017 0.00000 -0.00689 -0.00690 1.93849 A14 1.88724 0.00020 0.00000 0.00395 0.00393 1.89117 A15 1.93165 -0.00013 0.00000 0.00142 0.00142 1.93307 A16 1.88329 0.00013 0.00000 -0.00401 -0.00403 1.87925 D1 -2.30384 -0.00671 0.00000 0.00000 0.00000 -2.30383 D2 0.81792 -0.00281 0.00000 0.04173 0.04171 0.85962 D3 -0.36157 0.00218 0.00000 0.06847 0.06846 -0.29311 D4 1.70080 0.00220 0.00000 0.07668 0.07669 1.77749 D5 -2.49368 0.00192 0.00000 0.06766 0.06768 -2.42601 D6 2.80116 -0.00199 0.00000 0.02402 0.02401 2.82517 D7 -1.41965 -0.00196 0.00000 0.03224 0.03223 -1.38742 D8 0.66905 -0.00225 0.00000 0.02321 0.02322 0.69227 D9 -2.86839 -0.00004 0.00000 0.02330 0.02330 -2.84508 D10 0.32679 0.00000 0.00000 0.02588 0.02588 0.35267 D11 -3.07846 0.00010 0.00000 0.00425 0.00425 -3.07420 D12 0.04135 0.00004 0.00000 0.00215 0.00215 0.04350 D13 0.00560 0.00004 0.00000 0.00140 0.00140 0.00700 D14 3.12540 -0.00001 0.00000 -0.00069 -0.00069 3.12471 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.120878 0.001800 NO RMS Displacement 0.040389 0.001200 NO Predicted change in Energy=-1.018884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.710903 -1.850044 1.114502 2 6 0 -0.113656 -0.824106 1.241963 3 8 0 1.267661 -0.829414 1.149735 4 6 0 2.021119 -0.186244 2.104667 5 6 0 3.291282 0.119697 1.893493 6 1 0 3.871419 0.568224 2.686937 7 1 0 3.774479 -0.088355 0.947961 8 1 0 1.519861 -0.001534 3.048059 9 6 0 -0.746541 0.524869 1.473182 10 1 0 -1.800213 0.468414 1.211065 11 1 0 -0.668518 0.800166 2.528190 12 1 0 -0.244448 1.298327 0.891222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193943 0.000000 3 O 2.226576 1.384402 0.000000 4 C 3.348523 2.389225 1.375959 0.000000 5 C 4.528156 3.592890 2.355638 1.323445 0.000000 6 H 5.414632 4.461766 3.331056 2.081314 1.080411 7 H 4.821818 3.968042 2.621835 2.102813 1.082033 8 H 3.483094 2.570406 2.086294 1.084143 2.117936 9 C 2.402110 1.507892 2.448613 2.926499 4.079809 10 H 2.563429 2.125097 3.331661 3.978653 5.148848 11 H 3.003985 2.144880 2.881745 2.895950 4.067664 12 H 3.190561 2.155191 2.623086 2.968028 3.859417 6 7 8 9 10 6 H 0.000000 7 H 1.861325 0.000000 8 H 2.446397 3.082410 0.000000 9 C 4.775001 4.592550 2.809611 0.000000 10 H 5.861362 5.608600 3.823387 1.087252 0.000000 11 H 4.548629 4.798626 2.387884 1.093123 1.767940 12 H 4.549505 4.251808 3.074796 1.090418 1.792055 11 12 11 H 0.000000 12 H 1.762856 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5053989 2.2574418 1.8921684 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9217991687 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001896 -0.005655 0.001171 Rot= 0.999999 0.000805 0.000518 0.000524 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559624294 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000239186 0.000697612 -0.004547855 2 6 0.000196182 0.000675139 0.005408971 3 8 0.000096830 -0.004732763 0.001275946 4 6 -0.000140013 0.003373566 -0.002115136 5 6 0.000022014 -0.000006742 -0.000013328 6 1 -0.000005630 0.000016251 0.000005760 7 1 -0.000004692 -0.000010083 0.000006767 8 1 -0.000018646 0.000004511 0.000021066 9 6 0.000072497 -0.000010654 -0.000025359 10 1 -0.000011139 0.000010792 -0.000004123 11 1 0.000079628 -0.000022153 0.000019031 12 1 -0.000047845 0.000004524 -0.000031739 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408971 RMS 0.001589093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005513711 RMS 0.001100409 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-04 DEPred=-1.02D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.1699D+00 4.3045D-01 Trust test= 1.02D+00 RLast= 1.43D-01 DXMaxT set to 6.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00216 0.02667 0.03180 0.03855 Eigenvalues --- 0.04752 0.05586 0.05882 0.10384 0.10941 Eigenvalues --- 0.12677 0.13080 0.14138 0.14208 0.19326 Eigenvalues --- 0.20451 0.21358 0.26886 0.33604 0.34153 Eigenvalues --- 0.34379 0.34940 0.35635 0.35710 0.36308 Eigenvalues --- 0.36799 0.43676 0.61774 0.950391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.67194845D-06 EMin= 6.30087432D-04 Quartic linear search produced a step of 0.05167. Iteration 1 RMS(Cart)= 0.02408159 RMS(Int)= 0.00044325 Iteration 2 RMS(Cart)= 0.00045559 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000491 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25622 0.00001 -0.00007 -0.00001 -0.00008 2.25614 R2 2.61614 0.00001 0.00024 0.00044 0.00068 2.61682 R3 2.84950 -0.00006 -0.00009 -0.00068 -0.00077 2.84874 R4 2.60019 0.00004 -0.00003 0.00011 0.00008 2.60027 R5 2.50095 0.00001 0.00000 -0.00001 -0.00000 2.50095 R6 2.04873 0.00003 0.00003 0.00003 0.00006 2.04880 R7 2.04168 0.00001 -0.00001 0.00003 0.00002 2.04170 R8 2.04475 -0.00001 -0.00001 0.00000 -0.00000 2.04474 R9 2.05461 0.00001 -0.00002 -0.00025 -0.00027 2.05434 R10 2.06570 0.00002 -0.00001 -0.00022 -0.00023 2.06547 R11 2.06059 -0.00000 0.00001 0.00046 0.00048 2.06107 A1 2.08141 0.00000 0.00020 -0.00047 -0.00028 2.08113 A2 2.18357 0.00007 0.00023 0.00133 0.00154 2.18511 A3 2.01798 -0.00012 -0.00043 -0.00089 -0.00134 2.01663 A4 2.09248 -0.00015 -0.00036 0.00121 0.00085 2.09333 A5 2.12100 0.00001 0.00015 0.00002 0.00018 2.12117 A6 2.01570 -0.00001 -0.00015 -0.00005 -0.00020 2.01550 A7 2.14504 0.00000 -0.00001 -0.00002 -0.00004 2.14501 A8 2.08763 -0.00001 -0.00000 0.00003 0.00002 2.08765 A9 2.12183 -0.00000 0.00001 -0.00002 -0.00001 2.12182 A10 2.07348 0.00001 -0.00001 -0.00001 -0.00001 2.07347 A11 1.90004 0.00003 0.00027 0.00124 0.00150 1.90154 A12 1.92126 -0.00009 0.00003 0.00210 0.00213 1.92340 A13 1.93849 0.00004 -0.00036 -0.00350 -0.00386 1.93463 A14 1.89117 0.00005 0.00020 0.00274 0.00293 1.89411 A15 1.93307 -0.00003 0.00007 -0.00040 -0.00032 1.93275 A16 1.87925 0.00002 -0.00021 -0.00203 -0.00224 1.87702 D1 -2.30383 -0.00551 0.00000 0.00000 0.00000 -2.30383 D2 0.85962 -0.00349 0.00215 0.00149 0.00364 0.86326 D3 -0.29311 0.00111 0.00354 0.04243 0.04596 -0.24714 D4 1.77749 0.00112 0.00396 0.04774 0.05171 1.82920 D5 -2.42601 0.00111 0.00350 0.04436 0.04785 -2.37815 D6 2.82517 -0.00105 0.00124 0.04081 0.04205 2.86722 D7 -1.38742 -0.00103 0.00167 0.04613 0.04779 -1.33963 D8 0.69227 -0.00105 0.00120 0.04274 0.04394 0.73621 D9 -2.84508 -0.00001 0.00120 0.00830 0.00950 -2.83558 D10 0.35267 -0.00002 0.00134 0.00932 0.01066 0.36333 D11 -3.07420 -0.00002 0.00022 0.00083 0.00105 -3.07316 D12 0.04350 -0.00001 0.00011 0.00079 0.00090 0.04440 D13 0.00700 -0.00001 0.00007 -0.00028 -0.00020 0.00680 D14 3.12471 -0.00000 -0.00004 -0.00031 -0.00035 3.12436 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.077684 0.001800 NO RMS Displacement 0.024090 0.001200 NO Predicted change in Energy=-4.697884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.712069 -1.848254 1.103913 2 6 0 -0.114459 -0.823476 1.238398 3 8 0 1.267470 -0.829733 1.150075 4 6 0 2.019840 -0.192552 2.109932 5 6 0 3.287941 0.122174 1.899290 6 1 0 3.867739 0.564583 2.696422 7 1 0 3.769942 -0.072808 0.950370 8 1 0 1.519983 -0.021253 3.056631 9 6 0 -0.744938 0.526141 1.469798 10 1 0 -1.806886 0.462742 1.246066 11 1 0 -0.627409 0.823449 2.514998 12 1 0 -0.265613 1.288987 0.855082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193900 0.000000 3 O 2.226678 1.384763 0.000000 4 C 3.349142 2.390160 1.376003 0.000000 5 C 4.529382 3.592681 2.355791 1.323443 0.000000 6 H 5.415951 4.462112 3.331172 2.081335 1.080422 7 H 4.823299 3.966740 2.622057 2.102802 1.082031 8 H 3.483260 2.573117 2.086231 1.084177 2.117944 9 C 2.402646 1.507487 2.447530 2.927506 4.075754 10 H 2.561159 2.125729 3.336371 3.977374 5.147810 11 H 3.022636 2.145970 2.861222 2.864309 4.025028 12 H 3.178604 2.152272 2.631794 2.998817 3.883243 6 7 8 9 10 6 H 0.000000 7 H 1.861325 0.000000 8 H 2.446408 3.082419 0.000000 9 C 4.773141 4.583960 2.819140 0.000000 10 H 5.857924 5.610281 3.818436 1.087110 0.000000 11 H 4.506250 4.752687 2.370271 1.093000 1.769594 12 H 4.582565 4.260196 3.122804 1.090670 1.791945 11 12 11 H 0.000000 12 H 1.761518 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5029203 2.2574855 1.8928433 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9209825061 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.48D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.004176 0.006881 -0.002953 Rot= 0.999999 -0.001149 0.000908 0.000088 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559631017 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000255508 0.000724031 -0.004400042 2 6 0.000328770 0.000629978 0.005182846 3 8 0.000030698 -0.004658676 0.001270006 4 6 -0.000097739 0.003321892 -0.002085114 5 6 0.000010871 -0.000011141 -0.000002312 6 1 -0.000004896 0.000011096 0.000004314 7 1 -0.000004201 -0.000006762 0.000002976 8 1 -0.000011320 -0.000011286 0.000016322 9 6 0.000035459 -0.000009421 0.000092512 10 1 -0.000012729 0.000013334 -0.000036093 11 1 0.000028947 -0.000002717 -0.000008740 12 1 -0.000048353 -0.000000330 -0.000036674 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182846 RMS 0.001545991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005375733 RMS 0.001072305 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.72D-06 DEPred=-4.70D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.1699D+00 3.4624D-01 Trust test= 1.43D+00 RLast= 1.15D-01 DXMaxT set to 6.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00214 0.02665 0.03181 0.03939 Eigenvalues --- 0.04755 0.05586 0.05982 0.10385 0.10942 Eigenvalues --- 0.12697 0.13118 0.14120 0.14292 0.19385 Eigenvalues --- 0.20557 0.21350 0.26899 0.33604 0.34132 Eigenvalues --- 0.34428 0.34938 0.35682 0.35719 0.36349 Eigenvalues --- 0.36788 0.43762 0.61774 0.950411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.03963797D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92176 -0.92176 Iteration 1 RMS(Cart)= 0.02240110 RMS(Int)= 0.00037515 Iteration 2 RMS(Cart)= 0.00038571 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 0.00000 -0.00007 0.00007 -0.00001 2.25614 R2 2.61682 -0.00002 0.00063 -0.00034 0.00028 2.61711 R3 2.84874 0.00000 -0.00071 0.00020 -0.00051 2.84823 R4 2.60027 0.00003 0.00008 0.00011 0.00019 2.60046 R5 2.50095 -0.00000 -0.00000 -0.00003 -0.00003 2.50091 R6 2.04880 0.00002 0.00006 0.00004 0.00010 2.04890 R7 2.04170 0.00001 0.00002 0.00001 0.00003 2.04173 R8 2.04474 -0.00000 -0.00000 -0.00001 -0.00001 2.04473 R9 2.05434 0.00002 -0.00025 0.00009 -0.00015 2.05419 R10 2.06547 -0.00001 -0.00021 -0.00012 -0.00034 2.06513 R11 2.06107 -0.00000 0.00044 0.00004 0.00048 2.06155 A1 2.08113 -0.00000 -0.00026 -0.00003 -0.00029 2.08084 A2 2.18511 -0.00005 0.00142 -0.00052 0.00090 2.18601 A3 2.01663 0.00001 -0.00124 0.00055 -0.00069 2.01594 A4 2.09333 -0.00004 0.00078 0.00006 0.00084 2.09417 A5 2.12117 0.00001 0.00016 0.00005 0.00021 2.12138 A6 2.01550 -0.00001 -0.00019 -0.00023 -0.00041 2.01509 A7 2.14501 0.00000 -0.00003 0.00014 0.00011 2.14512 A8 2.08765 -0.00000 0.00002 -0.00005 -0.00003 2.08762 A9 2.12182 -0.00000 -0.00001 -0.00004 -0.00005 2.12177 A10 2.07347 0.00001 -0.00001 0.00010 0.00009 2.07355 A11 1.90154 0.00000 0.00138 -0.00032 0.00105 1.90259 A12 1.92340 -0.00001 0.00197 0.00059 0.00255 1.92595 A13 1.93463 0.00002 -0.00356 -0.00004 -0.00360 1.93103 A14 1.89411 0.00003 0.00270 0.00032 0.00301 1.89712 A15 1.93275 -0.00004 -0.00030 -0.00081 -0.00111 1.93164 A16 1.87702 0.00001 -0.00206 0.00029 -0.00178 1.87524 D1 -2.30383 -0.00538 0.00000 0.00000 -0.00000 -2.30383 D2 0.86326 -0.00341 0.00335 -0.00042 0.00293 0.86619 D3 -0.24714 0.00104 0.04236 -0.00096 0.04140 -0.20574 D4 1.82920 0.00107 0.04766 -0.00041 0.04726 1.87646 D5 -2.37815 0.00109 0.04411 0.00030 0.04441 -2.33375 D6 2.86722 -0.00106 0.03876 -0.00051 0.03825 2.90547 D7 -1.33963 -0.00103 0.04406 0.00005 0.04411 -1.29552 D8 0.73621 -0.00102 0.04050 0.00075 0.04125 0.77746 D9 -2.83558 -0.00001 0.00876 0.00153 0.01029 -2.82529 D10 0.36333 0.00000 0.00983 0.00222 0.01204 0.37537 D11 -3.07316 -0.00001 0.00097 0.00019 0.00116 -3.07200 D12 0.04440 -0.00000 0.00083 0.00034 0.00117 0.04557 D13 0.00680 -0.00001 -0.00019 -0.00056 -0.00075 0.00605 D14 3.12436 -0.00001 -0.00032 -0.00042 -0.00074 3.12362 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.069892 0.001800 NO RMS Displacement 0.022408 0.001200 NO Predicted change in Energy=-2.031010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.713380 -1.846214 1.094742 2 6 0 -0.114968 -0.822730 1.235343 3 8 0 1.267345 -0.830631 1.150895 4 6 0 2.018939 -0.198924 2.115111 5 6 0 3.284800 0.124682 1.904554 6 1 0 3.864474 0.561282 2.704993 7 1 0 3.765140 -0.057331 0.952228 8 1 0 1.520875 -0.041332 3.065190 9 6 0 -0.743328 0.527573 1.466750 10 1 0 -1.811561 0.458084 1.277858 11 1 0 -0.590424 0.845648 2.501017 12 1 0 -0.286371 1.279893 0.822296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193895 0.000000 3 O 2.226620 1.384913 0.000000 4 C 3.349670 2.390960 1.376103 0.000000 5 C 4.530527 3.592194 2.356003 1.323427 0.000000 6 H 5.417167 4.462210 3.331324 2.081315 1.080437 7 H 4.824683 3.965001 2.622297 2.102752 1.082026 8 H 3.483125 2.575831 2.086096 1.084230 2.118035 9 C 2.402946 1.507217 2.446894 2.928872 4.071832 10 H 2.559165 2.126198 3.340145 3.975599 5.145561 11 H 3.039547 2.147434 2.843246 2.837046 3.986593 12 H 3.166877 2.149653 2.641273 3.028651 3.906285 6 7 8 9 10 6 H 0.000000 7 H 1.861380 0.000000 8 H 2.446496 3.082466 0.000000 9 C 4.771397 4.575274 2.829361 0.000000 10 H 5.853609 5.609927 3.814328 1.087028 0.000000 11 H 4.468623 4.710102 2.358518 1.092822 1.771298 12 H 4.614159 4.268465 3.168967 1.090925 1.791399 11 12 11 H 0.000000 12 H 1.760432 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5001725 2.2574805 1.8934875 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9182404307 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003947 0.005937 -0.002418 Rot= 0.999999 -0.000970 0.000828 0.000131 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559633185 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000261487 0.000748241 -0.004299724 2 6 0.000344041 0.000556806 0.005103209 3 8 0.000046872 -0.004532854 0.001223391 4 6 -0.000096464 0.003228462 -0.002040454 5 6 -0.000011912 -0.000004233 0.000007673 6 1 0.000002156 0.000000529 -0.000002129 7 1 0.000002045 0.000000147 -0.000000250 8 1 -0.000001472 -0.000000802 0.000003080 9 6 0.000005070 0.000001936 0.000068886 10 1 -0.000005010 0.000009325 -0.000026476 11 1 -0.000003844 -0.000002656 -0.000015798 12 1 -0.000019995 -0.000004902 -0.000021407 ------------------------------------------------------------------- Cartesian Forces: Max 0.005103209 RMS 0.001511395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005267962 RMS 0.001050819 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.17D-06 DEPred=-2.03D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.1699D+00 3.1933D-01 Trust test= 1.07D+00 RLast= 1.06D-01 DXMaxT set to 6.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00032 0.00212 0.02664 0.03178 0.03752 Eigenvalues --- 0.04756 0.05584 0.05907 0.10384 0.10946 Eigenvalues --- 0.12692 0.13103 0.14111 0.14278 0.19395 Eigenvalues --- 0.20526 0.21358 0.26875 0.33600 0.34113 Eigenvalues --- 0.34444 0.34933 0.35626 0.35707 0.36300 Eigenvalues --- 0.36822 0.43748 0.61778 0.950431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.32306114D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74912 0.55083 -0.29995 Iteration 1 RMS(Cart)= 0.00162484 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 -0.00000 -0.00002 0.00003 0.00001 2.25614 R2 2.61711 -0.00000 0.00013 -0.00015 -0.00002 2.61709 R3 2.84823 0.00001 -0.00010 0.00011 0.00001 2.84823 R4 2.60046 -0.00000 -0.00002 0.00004 0.00001 2.60047 R5 2.50091 -0.00001 0.00001 -0.00002 -0.00001 2.50090 R6 2.04890 0.00000 -0.00001 0.00001 0.00001 2.04890 R7 2.04173 -0.00000 -0.00000 0.00000 0.00000 2.04173 R8 2.04473 0.00000 0.00000 -0.00000 0.00000 2.04473 R9 2.05419 0.00001 -0.00004 0.00005 0.00001 2.05419 R10 2.06513 -0.00002 0.00001 -0.00008 -0.00007 2.06506 R11 2.06155 0.00000 0.00002 0.00003 0.00005 2.06160 A1 2.08084 0.00003 -0.00001 -0.00003 -0.00004 2.08080 A2 2.18601 -0.00011 0.00024 -0.00028 -0.00005 2.18596 A3 2.01594 0.00003 -0.00023 0.00031 0.00008 2.01602 A4 2.09417 -0.00000 0.00004 0.00001 0.00005 2.09422 A5 2.12138 0.00000 0.00000 0.00001 0.00001 2.12139 A6 2.01509 -0.00000 0.00004 -0.00007 -0.00002 2.01506 A7 2.14512 -0.00000 -0.00004 0.00005 0.00001 2.14513 A8 2.08762 0.00000 0.00001 -0.00002 -0.00000 2.08762 A9 2.12177 0.00000 0.00001 -0.00001 0.00000 2.12177 A10 2.07355 -0.00000 -0.00003 0.00003 -0.00000 2.07355 A11 1.90259 -0.00000 0.00019 -0.00018 0.00001 1.90260 A12 1.92595 0.00001 0.00000 0.00037 0.00037 1.92631 A13 1.93103 -0.00001 -0.00025 -0.00009 -0.00034 1.93069 A14 1.89712 0.00001 0.00012 0.00019 0.00031 1.89743 A15 1.93164 -0.00002 0.00018 -0.00049 -0.00031 1.93133 A16 1.87524 0.00001 -0.00023 0.00021 -0.00001 1.87523 D1 -2.30383 -0.00527 0.00000 0.00000 -0.00000 -2.30383 D2 0.86619 -0.00332 0.00036 0.00002 0.00038 0.86657 D3 -0.20574 0.00103 0.00340 -0.00036 0.00304 -0.20270 D4 1.87646 0.00104 0.00365 -0.00001 0.00364 1.88010 D5 -2.33375 0.00106 0.00321 0.00043 0.00364 -2.33011 D6 2.90547 -0.00106 0.00302 -0.00038 0.00263 2.90810 D7 -1.29552 -0.00104 0.00327 -0.00004 0.00323 -1.29229 D8 0.77746 -0.00102 0.00283 0.00040 0.00323 0.78069 D9 -2.82529 -0.00000 0.00027 -0.00032 -0.00005 -2.82535 D10 0.37537 -0.00000 0.00018 -0.00016 0.00001 0.37539 D11 -3.07200 0.00000 0.00002 -0.00004 -0.00001 -3.07201 D12 0.04557 0.00000 -0.00002 0.00005 0.00002 0.04559 D13 0.00605 -0.00000 0.00013 -0.00022 -0.00009 0.00596 D14 3.12362 -0.00000 0.00008 -0.00013 -0.00005 3.12357 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004697 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-4.690311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.713196 -1.845988 1.093859 2 6 0 -0.114887 -0.822527 1.235095 3 8 0 1.267424 -0.830304 1.150729 4 6 0 2.018983 -0.199127 2.115329 5 6 0 3.284851 0.124586 1.905018 6 1 0 3.864478 0.560756 2.705726 7 1 0 3.765239 -0.056886 0.952613 8 1 0 1.520875 -0.042120 3.065487 9 6 0 -0.743473 0.527634 1.466729 10 1 0 -1.812100 0.457388 1.280343 11 1 0 -0.588059 0.847322 2.500085 12 1 0 -0.288592 1.279267 0.819964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193898 0.000000 3 O 2.226590 1.384905 0.000000 4 C 3.349679 2.390992 1.376110 0.000000 5 C 4.530510 3.592219 2.356009 1.323421 0.000000 6 H 5.417160 4.462238 3.331329 2.081308 1.080437 7 H 4.824647 3.965020 2.622310 2.102749 1.082026 8 H 3.483150 2.575867 2.086090 1.084234 2.118039 9 C 2.402922 1.507220 2.446949 2.929168 4.072092 10 H 2.558888 2.126209 3.340422 3.975602 5.145861 11 H 3.040897 2.147671 2.842184 2.835447 3.984456 12 H 3.165837 2.149429 2.642135 3.031257 3.908980 6 7 8 9 10 6 H 0.000000 7 H 1.861380 0.000000 8 H 2.446499 3.082470 0.000000 9 C 4.771731 4.575419 2.829827 0.000000 10 H 5.853712 5.610579 3.813787 1.087032 0.000000 11 H 4.466486 4.707809 2.357624 1.092785 1.771467 12 H 4.617395 4.270415 3.172161 1.090950 1.791232 11 12 11 H 0.000000 12 H 1.760416 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5001208 2.2573672 1.8934249 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9163034946 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000369 0.000914 -0.000146 Rot= 1.000000 -0.000136 0.000052 -0.000006 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559633234 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000259387 0.000744680 -0.004288114 2 6 0.000323522 0.000546573 0.005088362 3 8 0.000050695 -0.004515182 0.001226847 4 6 -0.000102848 0.003221780 -0.002033441 5 6 -0.000008211 -0.000001231 0.000006292 6 1 0.000002300 -0.000000670 -0.000002140 7 1 0.000001803 0.000000582 -0.000000256 8 1 0.000000894 0.000000128 0.000001076 9 6 0.000001653 0.000002923 0.000029115 10 1 -0.000001140 0.000003232 -0.000010779 11 1 -0.000002060 -0.000001106 -0.000008552 12 1 -0.000007220 -0.000001709 -0.000008411 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088362 RMS 0.001506706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005258702 RMS 0.001048920 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.87D-08 DEPred=-4.69D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.01D-03 DXMaxT set to 6.96D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00029 0.00224 0.02665 0.03179 0.03733 Eigenvalues --- 0.04742 0.05582 0.05604 0.10384 0.10907 Eigenvalues --- 0.12708 0.13135 0.14079 0.14157 0.19489 Eigenvalues --- 0.20452 0.21393 0.26882 0.33587 0.34064 Eigenvalues --- 0.34269 0.34946 0.35570 0.35708 0.36249 Eigenvalues --- 0.36788 0.43651 0.61745 0.950571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.00031322D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.21171 -0.19297 -0.01874 0.00000 Iteration 1 RMS(Cart)= 0.00077737 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 -0.00000 0.00000 -0.00000 0.00000 2.25614 R2 2.61709 0.00000 0.00000 -0.00000 -0.00000 2.61709 R3 2.84823 0.00001 -0.00001 0.00002 0.00001 2.84825 R4 2.60047 -0.00000 0.00001 -0.00001 0.00000 2.60047 R5 2.50090 -0.00000 -0.00000 -0.00001 -0.00001 2.50089 R6 2.04890 0.00000 0.00000 0.00000 0.00000 2.04891 R7 2.04173 -0.00000 0.00000 -0.00000 -0.00000 2.04173 R8 2.04473 0.00000 -0.00000 0.00000 0.00000 2.04474 R9 2.05419 0.00000 -0.00000 0.00001 0.00000 2.05420 R10 2.06506 -0.00001 -0.00002 -0.00003 -0.00005 2.06502 R11 2.06160 0.00000 0.00002 0.00001 0.00002 2.06162 A1 2.08080 0.00004 -0.00001 0.00000 -0.00001 2.08079 A2 2.18596 -0.00009 0.00001 -0.00004 -0.00003 2.18594 A3 2.01602 0.00000 0.00000 0.00003 0.00003 2.01605 A4 2.09422 0.00000 0.00003 -0.00002 0.00001 2.09423 A5 2.12139 0.00000 0.00001 0.00002 0.00002 2.12141 A6 2.01506 -0.00000 -0.00001 0.00000 -0.00001 2.01505 A7 2.14513 -0.00000 0.00000 -0.00002 -0.00001 2.14511 A8 2.08762 0.00000 -0.00000 0.00002 0.00002 2.08764 A9 2.12177 0.00000 -0.00000 0.00001 0.00001 2.12178 A10 2.07355 -0.00000 0.00000 -0.00003 -0.00003 2.07353 A11 1.90260 -0.00000 0.00002 -0.00003 -0.00001 1.90259 A12 1.92631 0.00001 0.00013 0.00007 0.00020 1.92651 A13 1.93069 -0.00000 -0.00014 -0.00004 -0.00018 1.93051 A14 1.89743 0.00000 0.00012 0.00004 0.00016 1.89759 A15 1.93133 -0.00001 -0.00009 -0.00009 -0.00017 1.93115 A16 1.87523 0.00000 -0.00004 0.00004 0.00001 1.87524 D1 -2.30383 -0.00526 -0.00000 0.00000 -0.00000 -2.30384 D2 0.86657 -0.00331 0.00014 0.00009 0.00023 0.86680 D3 -0.20270 0.00103 0.00142 -0.00004 0.00138 -0.20133 D4 1.88010 0.00104 0.00166 0.00004 0.00169 1.88179 D5 -2.33011 0.00104 0.00160 0.00011 0.00172 -2.32839 D6 2.90810 -0.00104 0.00127 -0.00014 0.00113 2.90923 D7 -1.29229 -0.00104 0.00151 -0.00007 0.00145 -1.29084 D8 0.78069 -0.00103 0.00146 0.00001 0.00147 0.78217 D9 -2.82535 -0.00000 0.00018 0.00006 0.00024 -2.82511 D10 0.37539 0.00000 0.00023 0.00008 0.00031 0.37570 D11 -3.07201 0.00000 0.00002 0.00003 0.00005 -3.07197 D12 0.04559 0.00000 0.00003 0.00003 0.00005 0.04564 D13 0.00596 -0.00000 -0.00003 0.00000 -0.00003 0.00594 D14 3.12357 -0.00000 -0.00002 0.00000 -0.00002 3.12354 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002195 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.421699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.713196 -1.845874 1.093547 2 6 0 -0.114870 -0.822460 1.235049 3 8 0 1.267442 -0.830261 1.150720 4 6 0 2.019003 -0.199343 2.115488 5 6 0 3.284806 0.124626 1.905212 6 1 0 3.864456 0.560534 2.706045 7 1 0 3.765147 -0.056372 0.952691 8 1 0 1.520971 -0.042822 3.065769 9 6 0 -0.743486 0.527695 1.466684 10 1 0 -1.812284 0.457149 1.281378 11 1 0 -0.586953 0.848204 2.499591 12 1 0 -0.289496 1.278923 0.818803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193899 0.000000 3 O 2.226582 1.384903 0.000000 4 C 3.349678 2.390996 1.376110 0.000000 5 C 4.530529 3.592198 2.356019 1.323415 0.000000 6 H 5.417181 4.462235 3.331341 2.081314 1.080437 7 H 4.824698 3.964990 2.622337 2.102749 1.082028 8 H 3.483125 2.575916 2.086085 1.084236 2.118029 9 C 2.402911 1.507227 2.446979 2.929313 4.072089 10 H 2.558748 2.126208 3.340540 3.975611 5.145879 11 H 3.041539 2.147801 2.841738 2.834766 3.983387 12 H 3.165338 2.149318 2.642514 3.032463 3.910029 6 7 8 9 10 6 H 0.000000 7 H 1.861366 0.000000 8 H 2.446500 3.082468 0.000000 9 C 4.771815 4.575269 2.830251 0.000000 10 H 5.853695 5.610657 3.813739 1.087035 0.000000 11 H 4.465470 4.706584 2.357505 1.092760 1.771553 12 H 4.618775 4.270956 3.173902 1.090963 1.791137 11 12 11 H 0.000000 12 H 1.760411 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5000209 2.2573259 1.8934193 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9154632009 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000143 0.000298 -0.000037 Rot= 1.000000 -0.000044 0.000023 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559633248 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000257123 0.000741427 -0.004280504 2 6 0.000312487 0.000545882 0.005077164 3 8 0.000050498 -0.004507141 0.001227806 4 6 -0.000105816 0.003218936 -0.002024675 5 6 -0.000001491 0.000000045 0.000000992 6 1 0.000000715 -0.000000344 -0.000000554 7 1 0.000000557 -0.000000144 -0.000000182 8 1 0.000000045 0.000000545 0.000000079 9 6 -0.000000012 0.000000393 0.000002199 10 1 0.000000142 0.000000185 -0.000000802 11 1 0.000000118 0.000000142 -0.000000869 12 1 -0.000000118 0.000000074 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.005077164 RMS 0.001503775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005253402 RMS 0.001047850 Search for a local minimum. Step number 6 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.43D-08 DEPred=-1.42D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.69D-03 DXMaxT set to 6.96D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00030 0.00223 0.02671 0.03176 0.03715 Eigenvalues --- 0.04739 0.05421 0.05592 0.10379 0.10834 Eigenvalues --- 0.12722 0.13173 0.13917 0.14125 0.19551 Eigenvalues --- 0.20370 0.21406 0.26884 0.33553 0.33976 Eigenvalues --- 0.34156 0.34948 0.35530 0.35711 0.36201 Eigenvalues --- 0.36754 0.43650 0.61717 0.950881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.50450446D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.01326 -0.01326 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 0.00000 0.00000 0.00000 0.00000 2.25614 R2 2.61709 0.00000 -0.00000 0.00000 0.00000 2.61709 R3 2.84825 0.00000 0.00000 0.00000 0.00000 2.84825 R4 2.60047 -0.00000 0.00000 -0.00000 -0.00000 2.60047 R5 2.50089 -0.00000 -0.00000 -0.00000 -0.00000 2.50089 R6 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R7 2.04173 -0.00000 -0.00000 -0.00000 -0.00000 2.04173 R8 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R9 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R10 2.06502 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R11 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A1 2.08079 0.00004 -0.00000 -0.00000 -0.00000 2.08079 A2 2.18594 -0.00008 -0.00000 -0.00000 -0.00000 2.18594 A3 2.01605 -0.00001 0.00000 0.00000 0.00000 2.01606 A4 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A5 2.12141 -0.00000 0.00000 -0.00000 -0.00000 2.12141 A6 2.01505 0.00000 -0.00000 0.00000 0.00000 2.01505 A7 2.14511 -0.00000 -0.00000 -0.00000 -0.00000 2.14511 A8 2.08764 0.00000 0.00000 0.00001 0.00001 2.08764 A9 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A10 2.07353 -0.00000 -0.00000 -0.00001 -0.00001 2.07352 A11 1.90259 -0.00000 -0.00000 -0.00000 -0.00000 1.90258 A12 1.92651 0.00000 0.00000 0.00000 0.00001 1.92652 A13 1.93051 -0.00000 -0.00000 -0.00000 -0.00001 1.93051 A14 1.89759 0.00000 0.00000 0.00001 0.00001 1.89760 A15 1.93115 -0.00000 -0.00000 -0.00001 -0.00001 1.93115 A16 1.87524 0.00000 0.00000 0.00000 0.00000 1.87524 D1 -2.30384 -0.00525 -0.00000 0.00000 -0.00000 -2.30384 D2 0.86680 -0.00332 0.00000 -0.00000 0.00001 0.86681 D3 -0.20133 0.00103 0.00002 -0.00000 0.00002 -0.20131 D4 1.88179 0.00103 0.00002 0.00001 0.00003 1.88182 D5 -2.32839 0.00103 0.00002 0.00001 0.00003 -2.32836 D6 2.90923 -0.00103 0.00002 -0.00001 0.00001 2.90924 D7 -1.29084 -0.00103 0.00002 0.00000 0.00002 -1.29082 D8 0.78217 -0.00103 0.00002 0.00000 0.00002 0.78219 D9 -2.82511 -0.00000 0.00000 -0.00004 -0.00003 -2.82514 D10 0.37570 -0.00000 0.00000 -0.00005 -0.00004 0.37566 D11 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D12 0.04564 -0.00000 0.00000 -0.00000 -0.00000 0.04564 D13 0.00594 0.00000 -0.00000 0.00001 0.00001 0.00594 D14 3.12354 0.00000 -0.00000 0.00001 0.00001 3.12355 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.538471D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3849 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5072 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3761 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3234 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.091 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.2204 -DE/DX = 0.0 ! ! A2 A(1,2,9) 125.2449 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 115.5114 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.9904 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.5481 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.4539 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.906 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.6127 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5689 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8044 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.0103 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.3809 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.6102 -DE/DX = 0.0 ! ! A14 A(10,9,11) 108.724 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.6469 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4432 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -132.0 -DE/DX = -0.0053 ! ! D2 D(9,2,3,4) 49.664 -DE/DX = -0.0033 ! ! D3 D(1,2,9,10) -11.5351 -DE/DX = 0.001 ! ! D4 D(1,2,9,11) 107.8185 -DE/DX = 0.001 ! ! D5 D(1,2,9,12) -133.4069 -DE/DX = 0.001 ! ! D6 D(3,2,9,10) 166.6866 -DE/DX = -0.001 ! ! D7 D(3,2,9,11) -73.9598 -DE/DX = -0.001 ! ! D8 D(3,2,9,12) 44.8148 -DE/DX = -0.001 ! ! D9 D(2,3,4,5) -161.8667 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 21.526 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.0108 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.6151 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.3401 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.9659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02734530 RMS(Int)= 0.01018220 Iteration 2 RMS(Cart)= 0.00045289 RMS(Int)= 0.01017455 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.01017455 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.01017455 Iteration 1 RMS(Cart)= 0.01059284 RMS(Int)= 0.00393864 Iteration 2 RMS(Cart)= 0.00410185 RMS(Int)= 0.00438091 Iteration 3 RMS(Cart)= 0.00158781 RMS(Int)= 0.00475318 Iteration 4 RMS(Cart)= 0.00061459 RMS(Int)= 0.00491985 Iteration 5 RMS(Cart)= 0.00023788 RMS(Int)= 0.00498732 Iteration 6 RMS(Cart)= 0.00009208 RMS(Int)= 0.00501385 Iteration 7 RMS(Cart)= 0.00003564 RMS(Int)= 0.00502418 Iteration 8 RMS(Cart)= 0.00001379 RMS(Int)= 0.00502819 Iteration 9 RMS(Cart)= 0.00000534 RMS(Int)= 0.00502974 Iteration 10 RMS(Cart)= 0.00000207 RMS(Int)= 0.00503034 Iteration 11 RMS(Cart)= 0.00000080 RMS(Int)= 0.00503057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.698841 -1.846860 1.151590 2 6 0 -0.112847 -0.809583 1.231203 3 8 0 1.268518 -0.804176 1.132288 4 6 0 2.026520 -0.217852 2.119963 5 6 0 3.288074 0.124489 1.913238 6 1 0 3.873602 0.523205 2.729103 7 1 0 3.759345 -0.005143 0.947797 8 1 0 1.537683 -0.112660 3.082112 9 6 0 -0.753523 0.537264 1.448683 10 1 0 -1.826158 0.447853 1.296360 11 1 0 -0.571779 0.884898 2.468654 12 1 0 -0.329052 1.278563 0.769986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194015 0.000000 3 O 2.226671 1.384913 0.000000 4 C 3.319489 2.391011 1.376170 0.000000 5 C 4.512407 3.592204 2.356037 1.323424 0.000000 6 H 5.386370 4.462264 3.331399 2.081328 1.080487 7 H 4.827926 3.965011 2.622348 2.102831 1.082117 8 H 3.425843 2.576007 2.086254 1.084324 2.118107 9 C 2.403186 1.507235 2.447084 2.957948 4.089096 10 H 2.560764 2.126223 3.342382 3.995574 5.161441 11 H 3.035343 2.147828 2.832938 2.844081 3.973056 12 H 3.170273 2.149376 2.649773 3.100066 3.965162 6 7 8 9 10 6 H 0.000000 7 H 1.861520 0.000000 8 H 2.446519 3.082635 0.000000 9 C 4.801037 4.572862 2.887927 0.000000 10 H 5.877558 5.614672 3.849482 1.087079 0.000000 11 H 4.467668 4.675875 2.412733 1.092804 1.771651 12 H 4.697978 4.288882 3.281178 1.091022 1.791221 11 12 11 H 0.000000 12 H 1.760500 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4378135 2.2552544 1.9002002 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8588935659 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001128 -0.017884 0.004037 Rot= 0.999988 0.004784 -0.000819 0.000488 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558656468 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000909715 0.001173484 -0.006248996 2 6 0.000140153 -0.000599412 0.011082896 3 8 0.001039715 -0.003761857 -0.000656529 4 6 -0.000409474 0.003317230 -0.002222877 5 6 0.000138728 0.000094641 0.000031829 6 1 -0.000015805 -0.000061952 -0.000007638 7 1 -0.000030470 0.000016436 0.000067409 8 1 -0.000275579 -0.000053650 0.000033733 9 6 -0.000005177 -0.000024808 -0.002123906 10 1 -0.000064268 0.000168774 -0.000047232 11 1 0.000482325 -0.000405714 0.000008152 12 1 -0.000090432 0.000136827 0.000083159 ------------------------------------------------------------------- Cartesian Forces: Max 0.011082896 RMS 0.002364889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006134961 RMS 0.001354960 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00030 0.00223 0.02671 0.03177 0.03715 Eigenvalues --- 0.04739 0.05421 0.05592 0.10380 0.10833 Eigenvalues --- 0.12723 0.13171 0.13915 0.14131 0.19546 Eigenvalues --- 0.20364 0.21406 0.26888 0.33553 0.33989 Eigenvalues --- 0.34154 0.34948 0.35542 0.35712 0.36208 Eigenvalues --- 0.36753 0.43651 0.61717 0.950881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.67597839D-04 EMin= 2.96336210D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07928408 RMS(Int)= 0.00446077 Iteration 2 RMS(Cart)= 0.00462635 RMS(Int)= 0.00012087 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00012049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012049 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000413 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25636 -0.00016 0.00000 -0.00135 -0.00135 2.25501 R2 2.61711 0.00064 0.00000 0.00577 0.00577 2.62288 R3 2.84826 -0.00055 0.00000 -0.00306 -0.00306 2.84520 R4 2.60058 -0.00042 0.00000 -0.00040 -0.00040 2.60018 R5 2.50091 0.00009 0.00000 0.00008 0.00008 2.50099 R6 2.04907 0.00015 0.00000 0.00084 0.00084 2.04991 R7 2.04182 -0.00004 0.00000 -0.00011 -0.00011 2.04171 R8 2.04490 -0.00008 0.00000 -0.00015 -0.00015 2.04475 R9 2.05428 0.00006 0.00000 -0.00065 -0.00065 2.05363 R10 2.06510 -0.00004 0.00000 -0.00068 -0.00068 2.06442 R11 2.06173 0.00001 0.00000 0.00125 0.00125 2.06298 A1 2.08076 0.00134 0.00000 0.00435 0.00392 2.08468 A2 2.18621 0.00004 0.00000 0.00573 0.00530 2.19150 A3 2.01617 -0.00134 0.00000 -0.00961 -0.01005 2.00612 A4 2.09416 -0.00136 0.00000 -0.00624 -0.00624 2.08792 A5 2.12135 0.00036 0.00000 0.00299 0.00299 2.12434 A6 2.01512 -0.00043 0.00000 -0.00327 -0.00327 2.01186 A7 2.14511 0.00006 0.00000 0.00012 0.00012 2.14523 A8 2.08758 -0.00002 0.00000 -0.00016 -0.00016 2.08742 A9 2.12178 0.00002 0.00000 0.00023 0.00023 2.12200 A10 2.07359 0.00001 0.00000 -0.00010 -0.00010 2.07349 A11 1.90255 0.00040 0.00000 0.00710 0.00706 1.90961 A12 1.92649 -0.00101 0.00000 0.00481 0.00475 1.93124 A13 1.93052 0.00035 0.00000 -0.01352 -0.01354 1.91698 A14 1.89763 0.00031 0.00000 0.01113 0.01104 1.90867 A15 1.93115 -0.00017 0.00000 -0.00157 -0.00157 1.92958 A16 1.87524 0.00012 0.00000 -0.00768 -0.00770 1.86754 D1 -2.19912 -0.00613 0.00000 0.00000 0.00000 -2.19911 D2 0.93294 -0.00245 0.00000 0.05209 0.05203 0.98497 D3 -0.22193 0.00210 0.00000 0.16019 0.16016 -0.06177 D4 1.86120 0.00211 0.00000 0.18114 0.18118 2.04237 D5 -2.34898 0.00183 0.00000 0.16613 0.16616 -2.18282 D6 2.92986 -0.00185 0.00000 0.10453 0.10448 3.03434 D7 -1.27020 -0.00184 0.00000 0.12548 0.12549 -1.14470 D8 0.80281 -0.00211 0.00000 0.11048 0.11048 0.91329 D9 -2.82513 -0.00004 0.00000 0.02209 0.02209 -2.80304 D10 0.37567 -0.00004 0.00000 0.02489 0.02489 0.40057 D11 -3.07197 0.00006 0.00000 0.00318 0.00318 -3.06879 D12 0.04564 0.00002 0.00000 0.00162 0.00162 0.04726 D13 0.00594 0.00003 0.00000 0.00006 0.00006 0.00600 D14 3.12355 -0.00001 0.00000 -0.00150 -0.00150 3.12205 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.222821 0.001800 NO RMS Displacement 0.079484 0.001200 NO Predicted change in Energy=-1.514161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.705248 -1.841366 1.128111 2 6 0 -0.116491 -0.809301 1.238449 3 8 0 1.267006 -0.797839 1.127743 4 6 0 2.025309 -0.243429 2.133160 5 6 0 3.277200 0.135862 1.931982 6 1 0 3.863047 0.504400 2.761611 7 1 0 3.741105 0.064890 0.957015 8 1 0 1.544617 -0.198272 3.104557 9 6 0 -0.748687 0.542481 1.438191 10 1 0 -1.830408 0.443913 1.404163 11 1 0 -0.453867 0.967307 2.400502 12 1 0 -0.402041 1.231353 0.665493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193302 0.000000 3 O 2.231308 1.387966 0.000000 4 C 3.319559 2.389147 1.375957 0.000000 5 C 4.518355 3.590467 2.357854 1.323467 0.000000 6 H 5.388902 4.458985 3.332383 2.081221 1.080427 7 H 4.840779 3.965408 2.625760 2.102934 1.082037 8 H 3.415844 2.571963 2.084309 1.084766 2.118590 9 C 2.404322 1.505617 2.440462 2.965753 4.076387 10 H 2.562165 2.129676 3.348482 3.983771 5.144040 11 H 3.093674 2.149541 2.774358 2.771943 3.851191 12 H 3.122107 2.138711 2.667773 3.197039 4.042389 6 7 8 9 10 6 H 0.000000 7 H 1.861345 0.000000 8 H 2.446728 3.083140 0.000000 9 C 4.798018 4.540689 2.929972 0.000000 10 H 5.853354 5.602264 3.833345 1.086735 0.000000 11 H 4.356653 4.527229 2.418307 1.092446 1.778060 12 H 4.807614 4.314080 3.432542 1.091682 1.790510 11 12 11 H 0.000000 12 H 1.755751 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4346689 2.2535980 1.9026072 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8454070421 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.53D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.007521 0.019123 -0.003470 Rot= 0.999994 -0.002897 0.002012 0.000286 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558796712 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000322741 0.000653461 -0.003718314 2 6 0.000549210 0.000675100 0.004384945 3 8 0.000121036 -0.004254770 0.000633952 4 6 -0.000248090 0.002961402 -0.001451791 5 6 0.000008476 -0.000023739 -0.000017354 6 1 -0.000006120 0.000022070 0.000005790 7 1 0.000000504 -0.000015844 0.000003459 8 1 -0.000009649 0.000034331 -0.000002210 9 6 0.000154261 0.000017326 0.000448324 10 1 -0.000089294 0.000083715 -0.000102799 11 1 -0.000003913 -0.000067866 -0.000003384 12 1 -0.000153681 -0.000085186 -0.000180617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384945 RMS 0.001334611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004614702 RMS 0.000924298 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-04 DEPred=-1.51D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 1.1699D+00 1.0795D+00 Trust test= 9.26D-01 RLast= 3.60D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00219 0.02672 0.03175 0.03801 Eigenvalues --- 0.04733 0.05532 0.05645 0.10379 0.10834 Eigenvalues --- 0.12715 0.13165 0.13857 0.14145 0.19645 Eigenvalues --- 0.20231 0.21343 0.26822 0.33552 0.33865 Eigenvalues --- 0.34140 0.34950 0.35399 0.35708 0.36145 Eigenvalues --- 0.36753 0.43576 0.61717 0.950941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.59881708D-05 EMin= 3.25434576D-04 Quartic linear search produced a step of 0.03743. Iteration 1 RMS(Cart)= 0.03587818 RMS(Int)= 0.00106534 Iteration 2 RMS(Cart)= 0.00111846 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000940 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25501 -0.00006 -0.00005 0.00008 0.00003 2.25504 R2 2.62288 -0.00008 0.00022 -0.00015 0.00007 2.62294 R3 2.84520 0.00001 -0.00011 -0.00022 -0.00033 2.84487 R4 2.60018 -0.00001 -0.00002 -0.00007 -0.00008 2.60010 R5 2.50099 -0.00000 0.00000 -0.00005 -0.00005 2.50094 R6 2.04991 0.00000 0.00003 -0.00014 -0.00010 2.04981 R7 2.04171 0.00001 -0.00000 -0.00000 -0.00001 2.04171 R8 2.04475 -0.00000 -0.00001 0.00001 0.00001 2.04476 R9 2.05363 0.00008 -0.00002 0.00001 -0.00001 2.05362 R10 2.06442 -0.00003 -0.00003 -0.00097 -0.00099 2.06343 R11 2.06298 0.00003 0.00005 0.00094 0.00099 2.06397 A1 2.08468 0.00007 0.00015 -0.00057 -0.00044 2.08424 A2 2.19150 -0.00021 0.00020 -0.00028 -0.00010 2.19140 A3 2.00612 0.00008 -0.00038 0.00075 0.00035 2.00648 A4 2.08792 -0.00031 -0.00023 0.00154 0.00131 2.08923 A5 2.12434 -0.00002 0.00011 -0.00039 -0.00028 2.12406 A6 2.01186 0.00002 -0.00012 0.00057 0.00045 2.01231 A7 2.14523 0.00001 0.00000 -0.00015 -0.00015 2.14508 A8 2.08742 -0.00000 -0.00001 0.00000 -0.00000 2.08741 A9 2.12200 -0.00000 0.00001 0.00012 0.00013 2.12213 A10 2.07349 0.00001 -0.00000 -0.00011 -0.00011 2.07337 A11 1.90961 0.00009 0.00026 0.00094 0.00118 1.91079 A12 1.93124 -0.00003 0.00018 0.00543 0.00559 1.93683 A13 1.91698 -0.00009 -0.00051 -0.00647 -0.00698 1.91000 A14 1.90867 0.00002 0.00041 0.00469 0.00507 1.91374 A15 1.92958 -0.00014 -0.00006 -0.00420 -0.00427 1.92531 A16 1.86754 0.00014 -0.00029 -0.00037 -0.00065 1.86689 D1 -2.19911 -0.00461 0.00000 0.00000 0.00000 -2.19911 D2 0.98497 -0.00303 0.00195 0.00241 0.00436 0.98932 D3 -0.06177 0.00080 0.00599 0.06145 0.06744 0.00567 D4 2.04237 0.00087 0.00678 0.07131 0.07810 2.12048 D5 -2.18282 0.00097 0.00622 0.07016 0.07637 -2.10645 D6 3.03434 -0.00089 0.00391 0.05886 0.06276 3.09710 D7 -1.14470 -0.00082 0.00470 0.06872 0.07343 -1.07128 D8 0.91329 -0.00072 0.00413 0.06757 0.07169 0.98498 D9 -2.80304 -0.00005 0.00083 -0.01170 -0.01087 -2.81391 D10 0.40057 -0.00007 0.00093 -0.01231 -0.01138 0.38919 D11 -3.06879 -0.00003 0.00012 -0.00145 -0.00133 -3.07011 D12 0.04726 -0.00003 0.00006 -0.00084 -0.00078 0.04648 D13 0.00600 -0.00001 0.00000 -0.00076 -0.00076 0.00525 D14 3.12205 -0.00000 -0.00006 -0.00016 -0.00021 3.12184 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.116530 0.001800 NO RMS Displacement 0.035877 0.001200 NO Predicted change in Energy=-8.674530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.698558 -1.837457 1.105029 2 6 0 -0.114124 -0.804559 1.229786 3 8 0 1.269593 -0.786859 1.122245 4 6 0 2.025269 -0.242979 2.135302 5 6 0 3.280064 0.131166 1.942955 6 1 0 3.863166 0.492426 2.777700 7 1 0 3.748903 0.063558 0.970108 8 1 0 1.539871 -0.201154 3.104445 9 6 0 -0.752378 0.542687 1.439347 10 1 0 -1.833084 0.431540 1.465828 11 1 0 -0.407207 0.998196 2.369758 12 1 0 -0.459975 1.213433 0.628474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193316 0.000000 3 O 2.231069 1.388002 0.000000 4 C 3.320099 2.390049 1.375913 0.000000 5 C 4.517413 3.592312 2.357611 1.323439 0.000000 6 H 5.388460 4.460610 3.332225 2.081192 1.080424 7 H 4.838592 3.967876 2.625516 2.102987 1.082040 8 H 3.418437 2.571797 2.084518 1.084711 2.118435 9 C 2.404111 1.505442 2.440617 2.969334 4.084551 10 H 2.562357 2.130371 3.350992 3.973670 5.144138 11 H 3.118549 2.152988 2.748521 2.740880 3.811807 12 H 3.097088 2.133889 2.690052 3.250862 4.109386 6 7 8 9 10 6 H 0.000000 7 H 1.861282 0.000000 8 H 2.446531 3.083065 0.000000 9 C 4.805929 4.550964 2.929207 0.000000 10 H 5.845680 5.616024 3.802918 1.086729 0.000000 11 H 4.319527 4.483951 2.401940 1.091922 1.780817 12 H 4.881452 4.376480 3.482940 1.092206 1.788280 11 12 11 H 0.000000 12 H 1.755330 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4393280 2.2511209 1.9007292 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8178057276 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.57D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.009019 0.024249 -0.004465 Rot= 0.999992 -0.003693 0.001183 -0.000435 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558806005 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000321610 0.000706399 -0.003650668 2 6 0.000531643 0.000499670 0.004545146 3 8 0.000112507 -0.004122137 0.000483168 4 6 -0.000249770 0.002907853 -0.001421571 5 6 0.000051866 0.000005698 -0.000022621 6 1 -0.000014383 0.000009765 0.000012600 7 1 -0.000013044 -0.000014175 0.000004986 8 1 -0.000029798 0.000005210 0.000012603 9 6 0.000147604 0.000034396 0.000153038 10 1 -0.000073356 0.000058591 -0.000065880 11 1 -0.000029210 -0.000052276 0.000022353 12 1 -0.000112450 -0.000038995 -0.000073151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545146 RMS 0.001322726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004509318 RMS 0.000902017 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.29D-06 DEPred=-8.67D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.8155D+00 5.3118D-01 Trust test= 1.07D+00 RLast= 1.77D-01 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00186 0.02671 0.03174 0.03778 Eigenvalues --- 0.04727 0.05351 0.05577 0.10380 0.10836 Eigenvalues --- 0.12735 0.13170 0.13834 0.14164 0.19080 Eigenvalues --- 0.20113 0.21227 0.26809 0.33553 0.33844 Eigenvalues --- 0.34140 0.34893 0.35372 0.35709 0.36129 Eigenvalues --- 0.36754 0.43441 0.61720 0.950581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.17346561D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06725 -0.06725 Iteration 1 RMS(Cart)= 0.00910802 RMS(Int)= 0.00003098 Iteration 2 RMS(Cart)= 0.00004317 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25504 -0.00007 0.00000 -0.00005 -0.00004 2.25500 R2 2.62294 -0.00009 0.00000 -0.00024 -0.00023 2.62271 R3 2.84487 0.00004 -0.00002 0.00035 0.00033 2.84521 R4 2.60010 -0.00003 -0.00001 -0.00001 -0.00002 2.60008 R5 2.50094 0.00002 -0.00000 0.00007 0.00006 2.50100 R6 2.04981 0.00002 -0.00001 -0.00004 -0.00005 2.04976 R7 2.04171 0.00001 -0.00000 -0.00001 -0.00001 2.04169 R8 2.04476 -0.00001 0.00000 -0.00004 -0.00004 2.04472 R9 2.05362 0.00007 -0.00000 0.00028 0.00028 2.05390 R10 2.06343 -0.00001 -0.00007 -0.00015 -0.00022 2.06322 R11 2.06397 0.00000 0.00007 0.00002 0.00008 2.06405 A1 2.08424 0.00012 -0.00003 0.00023 0.00020 2.08444 A2 2.19140 -0.00022 -0.00001 -0.00096 -0.00097 2.19043 A3 2.00648 0.00002 0.00002 0.00070 0.00072 2.00720 A4 2.08923 -0.00033 0.00009 -0.00137 -0.00128 2.08795 A5 2.12406 0.00001 -0.00002 -0.00015 -0.00017 2.12389 A6 2.01231 -0.00002 0.00003 0.00022 0.00025 2.01256 A7 2.14508 0.00001 -0.00001 0.00001 0.00000 2.14508 A8 2.08741 -0.00001 -0.00000 -0.00023 -0.00023 2.08718 A9 2.12213 -0.00001 0.00001 -0.00002 -0.00001 2.12212 A10 2.07337 0.00002 -0.00001 0.00026 0.00025 2.07363 A11 1.91079 0.00006 0.00008 -0.00023 -0.00015 1.91063 A12 1.93683 -0.00002 0.00038 0.00051 0.00089 1.93772 A13 1.91000 -0.00001 -0.00047 0.00004 -0.00044 1.90957 A14 1.91374 -0.00001 0.00034 -0.00014 0.00020 1.91395 A15 1.92531 -0.00010 -0.00029 -0.00179 -0.00208 1.92323 A16 1.86689 0.00008 -0.00004 0.00162 0.00157 1.86846 D1 -2.19911 -0.00451 0.00000 0.00000 -0.00000 -2.19912 D2 0.98932 -0.00287 0.00029 0.00069 0.00098 0.99031 D3 0.00567 0.00084 0.00454 -0.00125 0.00328 0.00895 D4 2.12048 0.00085 0.00525 -0.00124 0.00401 2.12449 D5 -2.10645 0.00093 0.00514 0.00108 0.00621 -2.10024 D6 3.09710 -0.00091 0.00422 -0.00195 0.00227 3.09937 D7 -1.07128 -0.00089 0.00494 -0.00194 0.00300 -1.06827 D8 0.98498 -0.00081 0.00482 0.00038 0.00520 0.99018 D9 -2.81391 -0.00002 -0.00073 -0.01363 -0.01436 -2.82827 D10 0.38919 -0.00003 -0.00077 -0.01507 -0.01583 0.37336 D11 -3.07011 -0.00001 -0.00009 -0.00181 -0.00190 -3.07201 D12 0.04648 -0.00001 -0.00005 -0.00151 -0.00156 0.04492 D13 0.00525 -0.00000 -0.00005 -0.00025 -0.00031 0.00494 D14 3.12184 -0.00000 -0.00001 0.00005 0.00003 3.12187 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.026894 0.001800 NO RMS Displacement 0.009106 0.001200 NO Predicted change in Energy=-1.078572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.693995 -1.836930 1.100482 2 6 0 -0.112233 -0.802864 1.227798 3 8 0 1.271100 -0.780629 1.117789 4 6 0 2.025538 -0.237720 2.132277 5 6 0 3.283888 0.126745 1.944382 6 1 0 3.864776 0.489136 2.780171 7 1 0 3.757317 0.050282 0.974444 8 1 0 1.535374 -0.186922 3.098559 9 6 0 -0.755294 0.541553 1.442040 10 1 0 -1.835556 0.425739 1.472392 11 1 0 -0.408526 0.997988 2.371267 12 1 0 -0.470847 1.213621 0.629375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193294 0.000000 3 O 2.231070 1.387878 0.000000 4 C 3.319328 2.389045 1.375905 0.000000 5 C 4.515721 3.593230 2.357520 1.323473 0.000000 6 H 5.386495 4.460462 3.332112 2.081076 1.080417 7 H 4.836490 3.970574 2.625307 2.102992 1.082017 8 H 3.418322 2.567828 2.084654 1.084686 2.118446 9 C 2.403664 1.505618 2.441224 2.969296 4.091381 10 H 2.561475 2.130525 3.351474 3.972868 5.149842 11 H 3.119799 2.153689 2.748787 2.740212 3.817750 12 H 3.094770 2.133759 2.692575 3.255310 4.124145 6 7 8 9 10 6 H 0.000000 7 H 1.861394 0.000000 8 H 2.446331 3.083044 0.000000 9 C 4.810237 4.563294 2.919228 0.000000 10 H 5.848768 5.627535 3.792485 1.086876 0.000000 11 H 4.322874 4.494831 2.389919 1.091807 1.780971 12 H 4.893713 4.398841 3.476106 1.092250 1.787139 11 12 11 H 0.000000 12 H 1.756294 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4431033 2.2502424 1.8997658 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8128544200 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001553 0.007761 -0.000713 Rot= 0.999999 -0.001143 -0.000049 -0.000324 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558806628 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000278892 0.000599956 -0.003642109 2 6 0.000318786 0.000553242 0.004408793 3 8 0.000073943 -0.004080860 0.000633526 4 6 -0.000146971 0.002924792 -0.001451836 5 6 -0.000005525 -0.000002288 0.000011768 6 1 -0.000000303 0.000002686 -0.000000491 7 1 -0.000002720 0.000001741 -0.000000083 8 1 0.000015960 -0.000012333 0.000007799 9 6 -0.000021789 -0.000008184 0.000006134 10 1 0.000016954 -0.000010931 0.000024371 11 1 -0.000002115 0.000027676 -0.000018992 12 1 0.000032671 0.000004502 0.000021120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408793 RMS 0.001304871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004472858 RMS 0.000892366 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.23D-07 DEPred=-1.08D-06 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.8155D+00 7.2384D-02 Trust test= 5.78D-01 RLast= 2.41D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00030 0.00279 0.02666 0.03181 0.03892 Eigenvalues --- 0.04747 0.05350 0.05654 0.10385 0.10836 Eigenvalues --- 0.12722 0.13172 0.13901 0.14235 0.19220 Eigenvalues --- 0.20109 0.21223 0.26731 0.33555 0.33891 Eigenvalues --- 0.34204 0.34915 0.35382 0.35708 0.36126 Eigenvalues --- 0.36779 0.43260 0.61723 0.949961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.46363431D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43823 0.65809 -0.09632 Iteration 1 RMS(Cart)= 0.00508123 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25500 0.00000 0.00003 -0.00003 -0.00000 2.25500 R2 2.62271 -0.00002 0.00014 -0.00013 0.00001 2.62271 R3 2.84521 0.00001 -0.00022 0.00015 -0.00007 2.84514 R4 2.60008 0.00002 0.00000 0.00009 0.00009 2.60017 R5 2.50100 -0.00001 -0.00004 0.00002 -0.00002 2.50098 R6 2.04976 -0.00000 0.00002 0.00003 0.00004 2.04980 R7 2.04169 0.00000 0.00001 0.00001 0.00001 2.04171 R8 2.04472 -0.00000 0.00003 -0.00002 0.00000 2.04472 R9 2.05390 -0.00002 -0.00016 0.00011 -0.00004 2.05386 R10 2.06322 -0.00001 0.00003 -0.00007 -0.00004 2.06317 R11 2.06405 -0.00000 0.00005 -0.00001 0.00004 2.06409 A1 2.08444 0.00004 -0.00015 0.00013 -0.00003 2.08441 A2 2.19043 -0.00007 0.00053 -0.00026 0.00027 2.19070 A3 2.00720 -0.00005 -0.00037 0.00015 -0.00023 2.00697 A4 2.08795 0.00004 0.00085 -0.00080 0.00004 2.08799 A5 2.12389 0.00001 0.00007 0.00008 0.00015 2.12404 A6 2.01256 0.00001 -0.00010 -0.00007 -0.00017 2.01239 A7 2.14508 -0.00002 -0.00002 -0.00001 -0.00002 2.14506 A8 2.08718 0.00000 0.00013 -0.00009 0.00004 2.08722 A9 2.12212 -0.00000 0.00002 -0.00005 -0.00003 2.12209 A10 2.07363 0.00000 -0.00015 0.00014 -0.00001 2.07361 A11 1.91063 -0.00001 0.00020 -0.00001 0.00019 1.91082 A12 1.93772 0.00003 0.00004 0.00025 0.00029 1.93801 A13 1.90957 -0.00001 -0.00043 -0.00002 -0.00045 1.90912 A14 1.91395 -0.00001 0.00037 -0.00007 0.00030 1.91424 A15 1.92323 0.00003 0.00076 -0.00063 0.00012 1.92335 A16 1.86846 -0.00003 -0.00095 0.00048 -0.00046 1.86800 D1 -2.19912 -0.00447 0.00000 0.00000 -0.00000 -2.19912 D2 0.99031 -0.00284 -0.00013 -0.00018 -0.00031 0.98999 D3 0.00895 0.00088 0.00465 -0.00040 0.00425 0.01321 D4 2.12449 0.00088 0.00527 -0.00033 0.00493 2.12943 D5 -2.10024 0.00086 0.00387 0.00040 0.00426 -2.09597 D6 3.09937 -0.00086 0.00477 -0.00020 0.00457 3.10395 D7 -1.06827 -0.00086 0.00539 -0.00013 0.00526 -1.06302 D8 0.99018 -0.00088 0.00398 0.00060 0.00459 0.99477 D9 -2.82827 0.00002 0.00702 0.00014 0.00716 -2.82111 D10 0.37336 0.00002 0.00780 0.00027 0.00806 0.38142 D11 -3.07201 0.00000 0.00094 -0.00012 0.00082 -3.07119 D12 0.04492 0.00001 0.00080 -0.00005 0.00075 0.04568 D13 0.00494 -0.00001 0.00010 -0.00026 -0.00016 0.00478 D14 3.12187 -0.00000 -0.00004 -0.00019 -0.00023 3.12164 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.016328 0.001800 NO RMS Displacement 0.005083 0.001200 NO Predicted change in Energy=-2.511972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.696050 -1.836691 1.101208 2 6 0 -0.112783 -0.803416 1.228044 3 8 0 1.270679 -0.783486 1.119196 4 6 0 2.025188 -0.240807 2.133819 5 6 0 3.281812 0.128882 1.944679 6 1 0 3.863198 0.490192 2.780599 7 1 0 3.753458 0.057728 0.973467 8 1 0 1.536936 -0.195562 3.101371 9 6 0 -0.753532 0.542289 1.440869 10 1 0 -1.833823 0.428048 1.475074 11 1 0 -0.402858 1.001273 2.367345 12 1 0 -0.470682 1.211549 0.625305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193292 0.000000 3 O 2.231051 1.387881 0.000000 4 C 3.319378 2.389116 1.375952 0.000000 5 C 4.516449 3.592495 2.357646 1.323460 0.000000 6 H 5.387160 4.460076 3.332217 2.081098 1.080424 7 H 4.837692 3.969156 2.625466 2.102964 1.082019 8 H 3.417629 2.569127 2.084602 1.084710 2.118441 9 C 2.403793 1.505581 2.441021 2.968956 4.087631 10 H 2.561903 2.130611 3.351477 3.971558 5.145848 11 H 3.121395 2.153845 2.746628 2.737280 3.810053 12 H 3.093387 2.133417 2.693776 3.257962 4.122393 6 7 8 9 10 6 H 0.000000 7 H 1.861395 0.000000 8 H 2.446354 3.083034 0.000000 9 C 4.807472 4.556997 2.923685 0.000000 10 H 5.845024 5.621962 3.794174 1.086853 0.000000 11 H 4.316390 4.484210 2.394580 1.091785 1.781122 12 H 4.893686 4.392707 3.484451 1.092272 1.787214 11 12 11 H 0.000000 12 H 1.755995 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4407996 2.2509248 1.9004537 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8199342258 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000040 -0.002172 -0.000065 Rot= 1.000000 0.000307 0.000115 0.000158 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558806858 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000303947 0.000615021 -0.003659102 2 6 0.000357214 0.000541087 0.004505859 3 8 0.000107521 -0.004053484 0.000586766 4 6 -0.000157268 0.002896801 -0.001433345 5 6 -0.000001681 -0.000001136 -0.000000075 6 1 0.000000019 0.000000023 -0.000000726 7 1 0.000000243 0.000000132 -0.000000507 8 1 -0.000001782 0.000000776 0.000000651 9 6 -0.000007010 -0.000001592 0.000000393 10 1 0.000002608 -0.000000646 0.000000430 11 1 0.000002254 0.000000155 -0.000001080 12 1 0.000001828 0.000002862 0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505859 RMS 0.001310642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004483527 RMS 0.000894360 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.30D-07 DEPred=-2.51D-07 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.58D-02 DXMaxT set to 1.08D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00038 0.00290 0.02668 0.03179 0.03811 Eigenvalues --- 0.04740 0.05315 0.05612 0.10388 0.10839 Eigenvalues --- 0.12705 0.13175 0.13850 0.14278 0.19019 Eigenvalues --- 0.20113 0.21176 0.26678 0.33553 0.33916 Eigenvalues --- 0.34240 0.34895 0.35389 0.35711 0.36126 Eigenvalues --- 0.36745 0.43150 0.61719 0.950091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.41046231D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95278 0.04025 0.00618 0.00079 Iteration 1 RMS(Cart)= 0.00021080 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25500 0.00000 0.00000 0.00001 0.00001 2.25500 R2 2.62271 -0.00000 0.00000 -0.00001 -0.00001 2.62271 R3 2.84514 0.00000 0.00000 0.00001 0.00001 2.84515 R4 2.60017 -0.00000 -0.00000 0.00001 0.00000 2.60017 R5 2.50098 -0.00000 0.00000 -0.00000 -0.00000 2.50098 R6 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R7 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04170 R8 2.04472 0.00000 0.00000 0.00000 0.00000 2.04472 R9 2.05386 -0.00000 0.00000 -0.00001 -0.00001 2.05385 R10 2.06317 -0.00000 0.00000 -0.00000 0.00000 2.06318 R11 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06410 A1 2.08441 0.00007 0.00000 0.00002 0.00002 2.08444 A2 2.19070 -0.00012 -0.00001 -0.00002 -0.00003 2.19068 A3 2.00697 -0.00002 0.00001 -0.00000 0.00000 2.00698 A4 2.08799 -0.00001 0.00001 -0.00006 -0.00005 2.08794 A5 2.12404 -0.00000 -0.00001 -0.00000 -0.00001 2.12403 A6 2.01239 -0.00000 0.00001 -0.00000 0.00000 2.01239 A7 2.14506 0.00000 0.00000 0.00000 0.00001 2.14506 A8 2.08722 0.00000 -0.00000 0.00000 0.00000 2.08722 A9 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A10 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A11 1.91082 -0.00000 -0.00001 0.00000 -0.00001 1.91082 A12 1.93801 -0.00000 -0.00002 -0.00001 -0.00004 1.93797 A13 1.90912 0.00000 0.00003 0.00001 0.00004 1.90916 A14 1.91424 0.00000 -0.00002 0.00000 -0.00002 1.91423 A15 1.92335 0.00000 0.00001 0.00002 0.00003 1.92338 A16 1.86800 -0.00000 0.00001 -0.00003 -0.00002 1.86798 D1 -2.19912 -0.00448 0.00000 0.00000 -0.00000 -2.19912 D2 0.98999 -0.00283 0.00000 -0.00004 -0.00004 0.98996 D3 0.01321 0.00088 -0.00028 -0.00001 -0.00029 0.01292 D4 2.12943 0.00088 -0.00032 -0.00001 -0.00033 2.12909 D5 -2.09597 0.00088 -0.00030 -0.00004 -0.00035 -2.09632 D6 3.10395 -0.00088 -0.00028 0.00004 -0.00024 3.10370 D7 -1.06302 -0.00088 -0.00033 0.00004 -0.00029 -1.06331 D8 0.99477 -0.00088 -0.00031 0.00000 -0.00031 0.99446 D9 -2.82111 -0.00000 -0.00023 -0.00001 -0.00024 -2.82135 D10 0.38142 -0.00000 -0.00026 -0.00001 -0.00027 0.38115 D11 -3.07119 -0.00000 -0.00002 -0.00001 -0.00003 -3.07122 D12 0.04568 -0.00000 -0.00002 0.00001 -0.00002 0.04566 D13 0.00478 0.00000 0.00001 -0.00001 0.00000 0.00478 D14 3.12164 0.00000 0.00001 0.00000 0.00002 3.12166 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.783679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1933 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3879 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5056 -DE/DX = 0.0 ! ! R4 R(3,4) 1.376 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3235 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0847 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4281 -DE/DX = 0.0001 ! ! A2 A(1,2,9) 125.518 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 114.9912 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.6328 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.6984 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.3013 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9028 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5891 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.5868 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8093 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.482 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.0398 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.3844 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.6782 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.1998 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.0287 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.0 -DE/DX = -0.0045 ! ! D2 D(9,2,3,4) 56.7225 -DE/DX = -0.0028 ! ! D3 D(1,2,9,10) 0.7566 -DE/DX = 0.0009 ! ! D4 D(1,2,9,11) 122.0071 -DE/DX = 0.0009 ! ! D5 D(1,2,9,12) -120.0904 -DE/DX = 0.0009 ! ! D6 D(3,2,9,10) 177.8431 -DE/DX = -0.0009 ! ! D7 D(3,2,9,11) -60.9064 -DE/DX = -0.0009 ! ! D8 D(3,2,9,12) 56.9961 -DE/DX = -0.0009 ! ! D9 D(2,3,4,5) -161.6378 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 21.8538 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -175.966 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.6171 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.2739 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02744471 RMS(Int)= 0.01018448 Iteration 2 RMS(Cart)= 0.00044967 RMS(Int)= 0.01017695 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.01017695 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01017695 Iteration 1 RMS(Cart)= 0.01063756 RMS(Int)= 0.00394268 Iteration 2 RMS(Cart)= 0.00412235 RMS(Int)= 0.00438563 Iteration 3 RMS(Cart)= 0.00159727 RMS(Int)= 0.00475878 Iteration 4 RMS(Cart)= 0.00061889 RMS(Int)= 0.00492603 Iteration 5 RMS(Cart)= 0.00023980 RMS(Int)= 0.00499380 Iteration 6 RMS(Cart)= 0.00009291 RMS(Int)= 0.00502048 Iteration 7 RMS(Cart)= 0.00003600 RMS(Int)= 0.00503088 Iteration 8 RMS(Cart)= 0.00001395 RMS(Int)= 0.00503492 Iteration 9 RMS(Cart)= 0.00000541 RMS(Int)= 0.00503649 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00503709 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00503733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.678608 -1.836547 1.160157 2 6 0 -0.110390 -0.789144 1.225767 3 8 0 1.271704 -0.755048 1.103788 4 6 0 2.033687 -0.258989 2.136611 5 6 0 3.286148 0.127442 1.953368 6 1 0 3.874181 0.450226 2.800394 7 1 0 3.748014 0.107722 0.974979 8 1 0 1.555318 -0.265056 3.110216 9 6 0 -0.765188 0.552146 1.423258 10 1 0 -1.842353 0.423320 1.489922 11 1 0 -0.396386 1.038863 2.328352 12 1 0 -0.514585 1.205065 0.584165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193412 0.000000 3 O 2.230815 1.387885 0.000000 4 C 3.286137 2.389093 1.376014 0.000000 5 C 4.495079 3.592492 2.357660 1.323468 0.000000 6 H 5.352345 4.460077 3.332273 2.081108 1.080474 7 H 4.838332 3.969199 2.625467 2.103041 1.082106 8 H 3.356001 2.569124 2.084773 1.084795 2.118519 9 C 2.404698 1.505596 2.441258 3.000085 4.107884 10 H 2.563210 2.130620 3.351865 3.988413 5.157892 11 H 3.116459 2.153856 2.738648 2.761600 3.812133 12 H 3.100013 2.133517 2.702383 3.323737 4.181095 6 7 8 9 10 6 H 0.000000 7 H 1.861549 0.000000 8 H 2.446373 3.083198 0.000000 9 C 4.840519 4.557132 2.983017 0.000000 10 H 5.864880 5.622897 3.826668 1.086888 0.000000 11 H 4.336710 4.458104 2.473998 1.091835 1.781202 12 H 4.974205 4.418896 3.581436 1.092329 1.787314 11 12 11 H 0.000000 12 H 1.756070 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3742252 2.2498211 1.9068361 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7651601508 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001882 -0.016624 0.005688 Rot= 0.999988 0.004778 -0.000872 0.000506 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557977061 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001101218 0.001078012 -0.005390044 2 6 0.000464331 -0.000717165 0.010334314 3 8 0.001087865 -0.002892677 -0.001417058 4 6 -0.000567314 0.002765303 -0.001485080 5 6 0.000138239 0.000093233 -0.000012351 6 1 -0.000028306 -0.000034088 -0.000014369 7 1 -0.000018779 -0.000006747 0.000068866 8 1 -0.000275052 -0.000028224 0.000005341 9 6 -0.000056922 -0.000173366 -0.002104617 10 1 -0.000057341 0.000084860 -0.000111121 11 1 0.000542497 -0.000414299 0.000035416 12 1 -0.000128001 0.000245157 0.000090703 ------------------------------------------------------------------- Cartesian Forces: Max 0.010334314 RMS 0.002146301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005179214 RMS 0.001203946 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00038 0.00290 0.02668 0.03179 0.03811 Eigenvalues --- 0.04739 0.05314 0.05612 0.10388 0.10838 Eigenvalues --- 0.12706 0.13173 0.13848 0.14283 0.19026 Eigenvalues --- 0.20102 0.21177 0.26684 0.33552 0.33933 Eigenvalues --- 0.34243 0.34896 0.35405 0.35711 0.36131 Eigenvalues --- 0.36745 0.43151 0.61719 0.950101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.27940051D-04 EMin= 3.82821158D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04945045 RMS(Int)= 0.00197616 Iteration 2 RMS(Cart)= 0.00206167 RMS(Int)= 0.00009780 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00009778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009778 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25522 -0.00013 0.00000 -0.00128 -0.00128 2.25394 R2 2.62272 0.00058 0.00000 0.00481 0.00481 2.62753 R3 2.84516 -0.00063 0.00000 -0.00225 -0.00225 2.84292 R4 2.60029 -0.00049 0.00000 -0.00071 -0.00071 2.59958 R5 2.50099 0.00010 0.00000 0.00022 0.00022 2.50122 R6 2.04997 0.00013 0.00000 0.00041 0.00041 2.05037 R7 2.04180 -0.00004 0.00000 -0.00017 -0.00017 2.04163 R8 2.04488 -0.00007 0.00000 -0.00022 -0.00022 2.04466 R9 2.05392 0.00004 0.00000 -0.00009 -0.00009 2.05383 R10 2.06327 0.00003 0.00000 -0.00037 -0.00037 2.06290 R11 2.06420 0.00005 0.00000 0.00093 0.00093 2.06513 A1 2.08389 0.00160 0.00000 0.00516 0.00480 2.08869 A2 2.19200 -0.00017 0.00000 0.00217 0.00181 2.19381 A3 2.00726 -0.00145 0.00000 -0.00774 -0.00809 1.99917 A4 2.08787 -0.00159 0.00000 -0.00849 -0.00849 2.07938 A5 2.12397 0.00030 0.00000 0.00183 0.00182 2.12579 A6 2.01246 -0.00039 0.00000 -0.00164 -0.00164 2.01082 A7 2.14506 0.00009 0.00000 -0.00001 -0.00001 2.14505 A8 2.08716 -0.00003 0.00000 -0.00063 -0.00063 2.08653 A9 2.12209 0.00002 0.00000 0.00036 0.00036 2.12245 A10 2.07368 0.00001 0.00000 0.00026 0.00026 2.07394 A11 1.91078 0.00027 0.00000 0.00468 0.00466 1.91544 A12 1.93795 -0.00110 0.00000 0.00200 0.00198 1.93993 A13 1.90918 0.00054 0.00000 -0.00847 -0.00847 1.90071 A14 1.91426 0.00039 0.00000 0.00814 0.00810 1.92237 A15 1.92339 -0.00020 0.00000 -0.00363 -0.00363 1.91976 A16 1.86799 0.00009 0.00000 -0.00303 -0.00304 1.86495 D1 -2.09440 -0.00518 0.00000 0.00000 -0.00000 -2.09440 D2 1.05616 -0.00187 0.00000 0.04698 0.04701 1.10317 D3 -0.00768 0.00188 0.00000 0.11208 0.11205 0.10436 D4 2.10850 0.00184 0.00000 0.12667 0.12667 2.23516 D5 -2.11692 0.00163 0.00000 0.11890 0.11888 -1.99804 D6 3.12430 -0.00165 0.00000 0.06176 0.06176 -3.09712 D7 -1.04270 -0.00170 0.00000 0.07636 0.07638 -0.96632 D8 1.01507 -0.00191 0.00000 0.06858 0.06860 1.08367 D9 -2.82133 -0.00005 0.00000 -0.02375 -0.02375 -2.84509 D10 0.38117 -0.00009 0.00000 -0.02693 -0.02693 0.35424 D11 -3.07122 0.00000 0.00000 -0.00362 -0.00362 -3.07484 D12 0.04566 -0.00002 0.00000 -0.00391 -0.00391 0.04175 D13 0.00478 0.00003 0.00000 -0.00025 -0.00025 0.00453 D14 3.12166 0.00000 0.00000 -0.00054 -0.00053 3.12112 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.148763 0.001800 NO RMS Displacement 0.049392 0.001200 NO Predicted change in Energy=-1.207960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.671430 -1.832064 1.136377 2 6 0 -0.108813 -0.784671 1.231496 3 8 0 1.273482 -0.730610 1.091362 4 6 0 2.034981 -0.262574 2.137043 5 6 0 3.289541 0.123915 1.967970 6 1 0 3.873843 0.426768 2.824767 7 1 0 3.756418 0.123421 0.991894 8 1 0 1.551899 -0.288037 3.108243 9 6 0 -0.770295 0.552861 1.423037 10 1 0 -1.838688 0.416645 1.568644 11 1 0 -0.340207 1.086939 2.272425 12 1 0 -0.589190 1.167408 0.537718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192735 0.000000 3 O 2.235600 1.390431 0.000000 4 C 3.284705 2.385048 1.375641 0.000000 5 C 4.495185 3.593986 2.358633 1.323586 0.000000 6 H 5.349064 4.457314 3.332581 2.080762 1.080384 7 H 4.842585 3.977694 2.627591 2.103260 1.081988 8 H 3.348949 2.554757 2.083553 1.085009 2.118803 9 C 2.404125 1.504407 2.436049 3.007377 4.118643 10 H 2.570221 2.132908 3.351059 3.973629 5.152076 11 H 3.149744 2.154066 2.702293 2.735147 3.767649 12 H 3.059736 2.126665 2.716347 3.389537 4.263690 6 7 8 9 10 6 H 0.000000 7 H 1.861514 0.000000 8 H 2.445962 3.083526 0.000000 9 C 4.852708 4.567432 2.989919 0.000000 10 H 5.849013 5.632391 3.789857 1.086839 0.000000 11 H 4.301061 4.398917 2.483790 1.091639 1.786070 12 H 5.069300 4.492270 3.648311 1.092820 1.785413 11 12 11 H 0.000000 12 H 1.754331 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3893465 2.2450389 1.9054635 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7366217565 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.006820 0.031604 -0.001482 Rot= 0.999989 -0.004500 0.000897 -0.000681 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558085011 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000384217 0.000453158 -0.003077363 2 6 0.000527976 0.000637303 0.003805273 3 8 0.000219979 -0.003701479 0.000106068 4 6 -0.000345004 0.002563813 -0.000990297 5 6 -0.000021319 0.000006340 0.000016389 6 1 0.000009328 0.000017864 -0.000006636 7 1 0.000013048 -0.000003594 -0.000004996 8 1 0.000013190 0.000040272 0.000016290 9 6 0.000177916 0.000104907 0.000164216 10 1 -0.000074195 0.000079794 -0.000011562 11 1 -0.000054458 -0.000112675 0.000045552 12 1 -0.000082244 -0.000085704 -0.000062935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805273 RMS 0.001137035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003903762 RMS 0.000782166 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-04 DEPred=-1.21D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.8155D+00 7.4097D-01 Trust test= 8.94D-01 RLast= 2.47D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00289 0.02668 0.03178 0.03870 Eigenvalues --- 0.04749 0.05365 0.05613 0.10388 0.10840 Eigenvalues --- 0.12697 0.13136 0.13750 0.14314 0.18786 Eigenvalues --- 0.20047 0.21165 0.26578 0.33551 0.33717 Eigenvalues --- 0.34220 0.34872 0.35209 0.35706 0.36089 Eigenvalues --- 0.36744 0.43021 0.61719 0.950091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.86669173D-06 EMin= 4.41390537D-04 Quartic linear search produced a step of -0.05695. Iteration 1 RMS(Cart)= 0.00822959 RMS(Int)= 0.00005140 Iteration 2 RMS(Cart)= 0.00005241 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25394 0.00003 0.00007 -0.00007 0.00000 2.25395 R2 2.62753 -0.00006 -0.00027 0.00018 -0.00010 2.62744 R3 2.84292 0.00002 0.00013 0.00016 0.00029 2.84320 R4 2.59958 -0.00003 0.00004 -0.00001 0.00003 2.59961 R5 2.50122 0.00001 -0.00001 0.00003 0.00002 2.50124 R6 2.05037 0.00001 -0.00002 -0.00001 -0.00004 2.05033 R7 2.04163 0.00000 0.00001 0.00000 0.00001 2.04164 R8 2.04466 0.00001 0.00001 0.00001 0.00002 2.04468 R9 2.05383 0.00006 0.00001 0.00023 0.00023 2.05406 R10 2.06290 -0.00004 0.00002 -0.00002 0.00000 2.06290 R11 2.06513 -0.00001 -0.00005 -0.00020 -0.00026 2.06487 A1 2.08869 0.00013 -0.00027 0.00049 0.00024 2.08892 A2 2.19381 -0.00013 -0.00010 -0.00006 -0.00015 2.19366 A3 1.99917 -0.00007 0.00046 -0.00038 0.00010 1.99926 A4 2.07938 -0.00032 0.00048 -0.00176 -0.00127 2.07810 A5 2.12579 -0.00001 -0.00010 0.00003 -0.00007 2.12572 A6 2.01082 0.00004 0.00009 0.00029 0.00038 2.01120 A7 2.14505 -0.00003 0.00000 -0.00027 -0.00027 2.14478 A8 2.08653 0.00001 0.00004 0.00003 0.00007 2.08660 A9 2.12245 0.00000 -0.00002 0.00003 0.00001 2.12246 A10 2.07394 -0.00002 -0.00001 -0.00007 -0.00008 2.07386 A11 1.91544 0.00012 -0.00027 0.00049 0.00022 1.91566 A12 1.93993 -0.00008 -0.00011 -0.00149 -0.00160 1.93833 A13 1.90071 -0.00006 0.00048 0.00082 0.00130 1.90201 A14 1.92237 -0.00004 -0.00046 -0.00111 -0.00157 1.92080 A15 1.91976 -0.00007 0.00021 -0.00038 -0.00017 1.91959 A16 1.86495 0.00013 0.00017 0.00171 0.00189 1.86684 D1 -2.09440 -0.00390 0.00000 0.00000 0.00000 -2.09439 D2 1.10317 -0.00259 -0.00268 -0.00087 -0.00355 1.09962 D3 0.10436 0.00069 -0.00638 -0.01055 -0.01693 0.08743 D4 2.23516 0.00066 -0.00721 -0.01261 -0.01983 2.21534 D5 -1.99804 0.00074 -0.00677 -0.01089 -0.01766 -2.01570 D6 -3.09712 -0.00071 -0.00352 -0.00960 -0.01312 -3.11024 D7 -0.96632 -0.00074 -0.00435 -0.01166 -0.01601 -0.98233 D8 1.08367 -0.00066 -0.00391 -0.00994 -0.01385 1.06982 D9 -2.84509 0.00000 0.00135 -0.00287 -0.00152 -2.84661 D10 0.35424 -0.00003 0.00153 -0.00389 -0.00236 0.35188 D11 -3.07484 -0.00003 0.00021 -0.00089 -0.00069 -3.07553 D12 0.04175 -0.00003 0.00022 -0.00080 -0.00058 0.04117 D13 0.00453 0.00001 0.00001 0.00023 0.00024 0.00477 D14 3.12112 0.00002 0.00003 0.00032 0.00035 3.12147 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.022097 0.001800 NO RMS Displacement 0.008230 0.001200 NO Predicted change in Energy=-1.398852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.671866 -1.833159 1.140375 2 6 0 -0.108710 -0.785708 1.231619 3 8 0 1.273466 -0.732434 1.090516 4 6 0 2.034228 -0.260813 2.135142 5 6 0 3.289338 0.123811 1.965813 6 1 0 3.872879 0.430268 2.821855 7 1 0 3.757429 0.118368 0.990322 8 1 0 1.550088 -0.280934 3.105918 9 6 0 -0.769468 0.552246 1.423904 10 1 0 -1.839830 0.417735 1.557019 11 1 0 -0.348515 1.077731 2.283170 12 1 0 -0.577496 1.172890 0.545323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192738 0.000000 3 O 2.235709 1.390380 0.000000 4 C 3.284018 2.384124 1.375656 0.000000 5 C 4.494687 3.593465 2.358610 1.323597 0.000000 6 H 5.348381 4.456512 3.332620 2.080819 1.080391 7 H 4.842481 3.977764 2.627542 2.103287 1.082000 8 H 3.348110 2.553312 2.083799 1.084990 2.118643 9 C 2.404177 1.504558 2.436212 3.004602 4.117174 10 H 2.569874 2.133293 3.351586 3.975296 5.153821 11 H 3.143854 2.153061 2.707387 2.736983 3.774208 12 H 3.065832 2.127645 2.711745 3.377001 4.250972 6 7 8 9 10 6 H 0.000000 7 H 1.861485 0.000000 8 H 2.445784 3.083431 0.000000 9 C 4.849797 4.568264 2.983907 0.000000 10 H 5.851069 5.633833 3.791935 1.086963 0.000000 11 H 4.304597 4.410285 2.475394 1.091639 1.785193 12 H 5.053704 4.483483 3.632750 1.092684 1.785295 11 12 11 H 0.000000 12 H 1.755450 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3877525 2.2462324 1.9062076 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7547099771 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.50D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001744 -0.003901 0.000283 Rot= 1.000000 0.000534 -0.000281 -0.000001 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558086185 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000353074 0.000427506 -0.003238573 2 6 0.000377765 0.000630034 0.004076659 3 8 0.000149222 -0.003702421 0.000173541 4 6 -0.000202693 0.002641702 -0.001043210 5 6 -0.000012533 -0.000003831 0.000009875 6 1 0.000005261 0.000003390 -0.000005004 7 1 0.000005553 0.000001098 -0.000000925 8 1 -0.000000860 0.000000980 0.000005806 9 6 -0.000008678 -0.000013096 0.000044722 10 1 0.000013361 -0.000009432 0.000003263 11 1 0.000006347 0.000015449 -0.000026026 12 1 0.000020328 0.000008619 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076659 RMS 0.001176473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003955230 RMS 0.000789002 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-1.40D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.8155D+00 1.2171D-01 Trust test= 8.39D-01 RLast= 4.06D-02 DXMaxT set to 1.08D+00 ITU= 1 1 0 Eigenvalues --- 0.00057 0.00291 0.02668 0.03175 0.03628 Eigenvalues --- 0.04709 0.05315 0.05771 0.10378 0.10830 Eigenvalues --- 0.12678 0.13056 0.13787 0.14166 0.18506 Eigenvalues --- 0.20078 0.21238 0.26478 0.33538 0.33705 Eigenvalues --- 0.34190 0.34860 0.35147 0.35705 0.36075 Eigenvalues --- 0.36757 0.42582 0.61717 0.950121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.04420445D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63089 0.36911 Iteration 1 RMS(Cart)= 0.00310648 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25395 0.00004 -0.00000 0.00004 0.00004 2.25399 R2 2.62744 -0.00001 0.00004 -0.00004 -0.00001 2.62743 R3 2.84320 -0.00001 -0.00011 0.00005 -0.00005 2.84315 R4 2.59961 0.00001 -0.00001 0.00004 0.00003 2.59964 R5 2.50124 -0.00000 -0.00001 -0.00000 -0.00001 2.50123 R6 2.05033 0.00001 0.00001 -0.00000 0.00001 2.05035 R7 2.04164 -0.00000 -0.00000 0.00001 0.00000 2.04165 R8 2.04468 0.00000 -0.00001 0.00002 0.00001 2.04469 R9 2.05406 -0.00001 -0.00009 0.00006 -0.00002 2.05404 R10 2.06290 -0.00001 -0.00000 -0.00011 -0.00011 2.06279 R11 2.06487 0.00001 0.00010 0.00001 0.00010 2.06497 A1 2.08892 0.00006 -0.00009 0.00007 -0.00002 2.08890 A2 2.19366 -0.00008 0.00005 0.00005 0.00010 2.19376 A3 1.99926 -0.00006 -0.00004 -0.00004 -0.00008 1.99918 A4 2.07810 -0.00001 0.00047 -0.00048 -0.00001 2.07809 A5 2.12572 0.00000 0.00003 -0.00002 0.00001 2.12573 A6 2.01120 0.00000 -0.00014 0.00015 0.00001 2.01121 A7 2.14478 -0.00000 0.00010 -0.00012 -0.00002 2.14476 A8 2.08660 0.00001 -0.00003 0.00008 0.00005 2.08665 A9 2.12246 0.00000 -0.00000 0.00003 0.00002 2.12249 A10 2.07386 -0.00001 0.00003 -0.00010 -0.00007 2.07379 A11 1.91566 -0.00001 -0.00008 0.00023 0.00015 1.91581 A12 1.93833 0.00002 0.00059 -0.00011 0.00048 1.93881 A13 1.90201 -0.00001 -0.00048 -0.00015 -0.00063 1.90137 A14 1.92080 0.00001 0.00058 -0.00012 0.00046 1.92126 A15 1.91959 0.00002 0.00006 -0.00031 -0.00024 1.91935 A16 1.86684 -0.00002 -0.00070 0.00046 -0.00024 1.86659 D1 -2.09439 -0.00396 -0.00000 0.00000 -0.00000 -2.09440 D2 1.09962 -0.00251 0.00131 -0.00137 -0.00006 1.09956 D3 0.08743 0.00077 0.00625 -0.00065 0.00560 0.09303 D4 2.21534 0.00078 0.00732 -0.00072 0.00660 2.22194 D5 -2.01570 0.00076 0.00652 -0.00032 0.00620 -2.00950 D6 -3.11024 -0.00077 0.00484 0.00082 0.00566 -3.10457 D7 -0.98233 -0.00075 0.00591 0.00075 0.00666 -0.97567 D8 1.06982 -0.00077 0.00511 0.00115 0.00626 1.07608 D9 -2.84661 0.00000 0.00056 -0.00008 0.00049 -2.84612 D10 0.35188 0.00000 0.00087 -0.00032 0.00055 0.35243 D11 -3.07553 -0.00000 0.00025 -0.00027 -0.00001 -3.07554 D12 0.04117 -0.00000 0.00021 -0.00017 0.00004 0.04121 D13 0.00477 -0.00000 -0.00009 0.00000 -0.00009 0.00469 D14 3.12147 0.00000 -0.00013 0.00010 -0.00003 3.12144 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010016 0.001800 NO RMS Displacement 0.003107 0.001200 NO Predicted change in Energy=-9.525112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.671784 -1.832897 1.138739 2 6 0 -0.108614 -0.785506 1.230866 3 8 0 1.273606 -0.732208 1.090244 4 6 0 2.034048 -0.261311 2.135450 5 6 0 3.289058 0.123878 1.966701 6 1 0 3.872390 0.429747 2.823098 7 1 0 3.757333 0.119543 0.991286 8 1 0 1.549780 -0.282552 3.106146 9 6 0 -0.769243 0.552373 1.423899 10 1 0 -1.838890 0.417632 1.562319 11 1 0 -0.344207 1.080432 2.279495 12 1 0 -0.581936 1.170870 0.542733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192760 0.000000 3 O 2.235712 1.390377 0.000000 4 C 3.284028 2.384125 1.375671 0.000000 5 C 4.494748 3.593412 2.358624 1.323593 0.000000 6 H 5.348471 4.456505 3.332657 2.080846 1.080392 7 H 4.842606 3.977695 2.627579 2.103300 1.082005 8 H 3.348076 2.553412 2.083824 1.084997 2.118633 9 C 2.404232 1.504531 2.436125 3.004468 4.116801 10 H 2.570299 2.133367 3.351510 3.973549 5.152249 11 H 3.145810 2.153336 2.705052 2.734433 3.770073 12 H 3.063644 2.127197 2.713763 3.381015 4.255405 6 7 8 9 10 6 H 0.000000 7 H 1.861451 0.000000 8 H 2.445813 3.083440 0.000000 9 C 4.849490 4.567754 2.984112 0.000000 10 H 5.848797 5.633173 3.789030 1.086950 0.000000 11 H 4.300999 4.405158 2.475534 1.091580 1.785420 12 H 5.058690 4.487287 3.636995 1.092737 1.785177 11 12 11 H 0.000000 12 H 1.755288 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3874676 2.2463238 1.9062752 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7559128042 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.50D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000633 0.001431 -0.000410 Rot= 1.000000 -0.000234 0.000107 -0.000010 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558086271 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000348668 0.000474536 -0.003250014 2 6 0.000391135 0.000583419 0.004148414 3 8 0.000162361 -0.003698799 0.000151126 4 6 -0.000207993 0.002635618 -0.001040083 5 6 -0.000002187 0.000000664 0.000001055 6 1 0.000001190 -0.000000657 -0.000001179 7 1 0.000000753 -0.000000186 -0.000000215 8 1 -0.000003383 0.000000967 0.000000333 9 6 -0.000001596 -0.000001344 -0.000005882 10 1 0.000003753 -0.000005243 -0.000002397 11 1 0.000003081 0.000003759 -0.000002659 12 1 0.000001553 0.000007266 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148414 RMS 0.001183381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961483 RMS 0.000790152 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.56D-08 DEPred=-9.53D-08 R= 8.99D-01 Trust test= 8.99D-01 RLast= 1.52D-02 DXMaxT set to 1.08D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00061 0.00295 0.02670 0.03181 0.03915 Eigenvalues --- 0.04726 0.05345 0.05701 0.10379 0.10813 Eigenvalues --- 0.12688 0.13048 0.13714 0.14445 0.18120 Eigenvalues --- 0.19841 0.21179 0.26325 0.33410 0.33665 Eigenvalues --- 0.34225 0.34832 0.35083 0.35703 0.36060 Eigenvalues --- 0.36607 0.42165 0.61712 0.949641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.83024968D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85957 0.11965 0.02078 Iteration 1 RMS(Cart)= 0.00030524 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25399 -0.00000 -0.00001 0.00000 -0.00000 2.25399 R2 2.62743 0.00000 0.00000 0.00001 0.00001 2.62744 R3 2.84315 -0.00000 0.00000 -0.00000 -0.00000 2.84315 R4 2.59964 -0.00000 -0.00000 -0.00000 -0.00001 2.59963 R5 2.50123 -0.00000 0.00000 0.00000 0.00000 2.50123 R6 2.05035 0.00000 -0.00000 0.00000 0.00000 2.05035 R7 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R8 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R9 2.05404 -0.00000 -0.00000 -0.00001 -0.00001 2.05403 R10 2.06279 0.00000 0.00002 -0.00001 0.00001 2.06280 R11 2.06497 0.00000 -0.00001 0.00001 0.00000 2.06497 A1 2.08890 0.00006 -0.00000 0.00001 0.00001 2.08891 A2 2.19376 -0.00011 -0.00001 0.00002 0.00001 2.19377 A3 1.99918 -0.00003 0.00001 -0.00003 -0.00002 1.99916 A4 2.07809 -0.00001 0.00003 -0.00006 -0.00003 2.07806 A5 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A6 2.01121 -0.00000 -0.00001 0.00000 -0.00001 2.01120 A7 2.14476 0.00000 0.00001 -0.00000 0.00001 2.14477 A8 2.08665 0.00000 -0.00001 0.00002 0.00001 2.08666 A9 2.12249 0.00000 -0.00000 0.00001 0.00000 2.12249 A10 2.07379 -0.00000 0.00001 -0.00002 -0.00001 2.07378 A11 1.91581 -0.00001 -0.00003 -0.00003 -0.00005 1.91576 A12 1.93881 0.00000 -0.00003 0.00002 -0.00002 1.93879 A13 1.90137 0.00001 0.00006 0.00002 0.00008 1.90145 A14 1.92126 0.00000 -0.00003 0.00002 -0.00001 1.92125 A15 1.91935 0.00000 0.00004 0.00001 0.00005 1.91940 A16 1.86659 -0.00001 -0.00001 -0.00005 -0.00005 1.86654 D1 -2.09440 -0.00396 0.00000 0.00000 -0.00000 -2.09440 D2 1.09956 -0.00249 0.00008 0.00002 0.00011 1.09967 D3 0.09303 0.00078 -0.00044 0.00002 -0.00042 0.09262 D4 2.22194 0.00078 -0.00052 0.00004 -0.00048 2.22146 D5 -2.00950 0.00078 -0.00050 0.00001 -0.00050 -2.00999 D6 -3.10457 -0.00078 -0.00052 -0.00001 -0.00053 -3.10511 D7 -0.97567 -0.00078 -0.00060 0.00001 -0.00059 -0.97626 D8 1.07608 -0.00078 -0.00059 -0.00002 -0.00061 1.07547 D9 -2.84612 -0.00000 -0.00004 -0.00027 -0.00030 -2.84643 D10 0.35243 -0.00000 -0.00003 -0.00032 -0.00035 0.35208 D11 -3.07554 0.00000 0.00002 -0.00004 -0.00002 -3.07556 D12 0.04121 -0.00000 0.00001 -0.00004 -0.00003 0.04118 D13 0.00469 0.00000 0.00001 0.00002 0.00003 0.00471 D14 3.12144 0.00000 -0.00000 0.00002 0.00001 3.12146 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-3.450424D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3904 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5045 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3236 -DE/DX = 0.0 ! ! R6 R(4,8) 1.085 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6854 -DE/DX = 0.0001 ! ! A2 A(1,2,9) 125.6933 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 114.5449 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.0658 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.7953 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.2339 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.8856 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5563 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6095 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8193 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.7678 -DE/DX = 0.0 ! ! A12 A(2,9,11) 111.0857 -DE/DX = 0.0 ! ! A13 A(2,9,12) 108.9406 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.0798 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.9705 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.948 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -120.0 -DE/DX = -0.004 ! ! D2 D(9,2,3,4) 63.0001 -DE/DX = -0.0025 ! ! D3 D(1,2,9,10) 5.3305 -DE/DX = 0.0008 ! ! D4 D(1,2,9,11) 127.3077 -DE/DX = 0.0008 ! ! D5 D(1,2,9,12) -115.1356 -DE/DX = 0.0008 ! ! D6 D(3,2,9,10) -177.879 -DE/DX = -0.0008 ! ! D7 D(3,2,9,11) -55.9017 -DE/DX = -0.0008 ! ! D8 D(3,2,9,12) 61.6549 -DE/DX = -0.0008 ! ! D9 D(2,3,4,5) -163.0708 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 20.1929 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.2155 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.3614 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.2686 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.8455 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02744552 RMS(Int)= 0.01018330 Iteration 2 RMS(Cart)= 0.00044595 RMS(Int)= 0.01017590 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.01017590 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01017590 Iteration 1 RMS(Cart)= 0.01063235 RMS(Int)= 0.00394176 Iteration 2 RMS(Cart)= 0.00411926 RMS(Int)= 0.00438462 Iteration 3 RMS(Cart)= 0.00159588 RMS(Int)= 0.00475764 Iteration 4 RMS(Cart)= 0.00061830 RMS(Int)= 0.00492482 Iteration 5 RMS(Cart)= 0.00023956 RMS(Int)= 0.00499256 Iteration 6 RMS(Cart)= 0.00009282 RMS(Int)= 0.00501923 Iteration 7 RMS(Cart)= 0.00003596 RMS(Int)= 0.00502962 Iteration 8 RMS(Cart)= 0.00001393 RMS(Int)= 0.00503366 Iteration 9 RMS(Cart)= 0.00000540 RMS(Int)= 0.00503523 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00503583 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00503607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.651249 -1.830553 1.197783 2 6 0 -0.105952 -0.770094 1.229752 3 8 0 1.274418 -0.701703 1.077797 4 6 0 2.043213 -0.278996 2.137469 5 6 0 3.294394 0.121242 1.975382 6 1 0 3.884987 0.387513 2.840054 7 1 0 3.752553 0.168016 0.996188 8 1 0 1.569137 -0.351163 3.110836 9 6 0 -0.782453 0.562102 1.406527 10 1 0 -1.846062 0.414664 1.575417 11 1 0 -0.344419 1.117725 2.237834 12 1 0 -0.627025 1.161247 0.505938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192872 0.000000 3 O 2.235373 1.390392 0.000000 4 C 3.248148 2.384122 1.375729 0.000000 5 C 4.470153 3.593439 2.358644 1.323600 0.000000 6 H 5.309832 4.456537 3.332719 2.080864 1.080443 7 H 4.840289 3.977772 2.627590 2.103375 1.082090 8 H 3.283060 2.553410 2.083983 1.085081 2.118711 9 C 2.405325 1.504543 2.436387 3.037451 4.139884 10 H 2.571223 2.133335 3.351312 3.990429 5.164336 11 H 3.141369 2.153359 2.697524 2.767976 3.781907 12 H 3.070848 2.127323 2.722699 3.444759 4.314905 6 7 8 9 10 6 H 0.000000 7 H 1.861601 0.000000 8 H 2.445839 3.083600 0.000000 9 C 4.885742 4.570554 3.044454 0.000000 10 H 5.868984 5.633901 3.821988 1.086981 0.000000 11 H 4.334023 4.385067 2.565436 1.091632 1.785504 12 H 5.138581 4.517472 3.727735 1.092792 1.785280 11 12 11 H 0.000000 12 H 1.755341 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3225610 2.2458463 1.9123402 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7071207858 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.45D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.002651 -0.015210 0.006970 Rot= 0.999988 0.004752 -0.000892 0.000508 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557365536 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001219302 0.000848248 -0.004768689 2 6 0.000768906 -0.000609294 0.009785877 3 8 0.000990866 -0.002218717 -0.001899459 4 6 -0.000614953 0.002259711 -0.000965591 5 6 0.000121785 0.000094271 -0.000052996 6 1 -0.000042152 -0.000008588 -0.000018139 7 1 -0.000009806 -0.000017650 0.000066889 8 1 -0.000240314 -0.000029568 -0.000018087 9 6 -0.000071606 -0.000227311 -0.002105889 10 1 -0.000056383 0.000030792 -0.000144231 11 1 0.000518292 -0.000418609 0.000034803 12 1 -0.000145333 0.000296714 0.000085512 ------------------------------------------------------------------- Cartesian Forces: Max 0.009785877 RMS 0.001991456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004425346 RMS 0.001076360 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00061 0.00295 0.02670 0.03181 0.03918 Eigenvalues --- 0.04726 0.05345 0.05702 0.10379 0.10812 Eigenvalues --- 0.12688 0.13044 0.13712 0.14451 0.18126 Eigenvalues --- 0.19836 0.21181 0.26332 0.33416 0.33681 Eigenvalues --- 0.34234 0.34836 0.35091 0.35703 0.36061 Eigenvalues --- 0.36611 0.42167 0.61712 0.949641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.93472883D-04 EMin= 6.11657205D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01558220 RMS(Int)= 0.00021065 Iteration 2 RMS(Cart)= 0.00027217 RMS(Int)= 0.00006583 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006583 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000358 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25420 -0.00007 0.00000 -0.00112 -0.00112 2.25309 R2 2.62746 0.00052 0.00000 0.00417 0.00417 2.63163 R3 2.84317 -0.00064 0.00000 -0.00180 -0.00180 2.84138 R4 2.59975 -0.00049 0.00000 -0.00046 -0.00046 2.59929 R5 2.50124 0.00009 0.00000 0.00023 0.00023 2.50147 R6 2.05051 0.00009 0.00000 0.00029 0.00029 2.05079 R7 2.04174 -0.00004 0.00000 -0.00014 -0.00014 2.04160 R8 2.04485 -0.00007 0.00000 -0.00020 -0.00020 2.04466 R9 2.05410 0.00003 0.00000 0.00019 0.00019 2.05428 R10 2.06289 0.00002 0.00000 0.00029 0.00029 2.06318 R11 2.06508 0.00007 0.00000 0.00001 0.00001 2.06509 A1 2.08821 0.00162 0.00000 0.00556 0.00531 2.09352 A2 2.19539 -0.00025 0.00000 0.00139 0.00115 2.19654 A3 1.99949 -0.00141 0.00000 -0.00747 -0.00771 1.99178 A4 2.07800 -0.00151 0.00000 -0.00952 -0.00952 2.06848 A5 2.12567 0.00022 0.00000 0.00148 0.00148 2.12715 A6 2.01127 -0.00033 0.00000 -0.00124 -0.00125 2.01003 A7 2.14476 0.00012 0.00000 -0.00005 -0.00006 2.14470 A8 2.08660 -0.00004 0.00000 -0.00057 -0.00057 2.08603 A9 2.12248 0.00003 0.00000 0.00029 0.00029 2.12277 A10 2.07385 0.00001 0.00000 0.00027 0.00027 2.07412 A11 1.91572 0.00017 0.00000 0.00375 0.00375 1.91947 A12 1.93877 -0.00109 0.00000 -0.00387 -0.00387 1.93490 A13 1.90147 0.00063 0.00000 -0.00199 -0.00199 1.89948 A14 1.92128 0.00041 0.00000 0.00288 0.00288 1.92416 A15 1.91940 -0.00021 0.00000 -0.00098 -0.00098 1.91843 A16 1.86654 0.00008 0.00000 0.00003 0.00002 1.86656 D1 -1.98968 -0.00443 0.00000 0.00000 0.00000 -1.98968 D2 1.16585 -0.00135 0.00000 0.03842 0.03847 1.20432 D3 0.07202 0.00174 0.00000 0.04118 0.04116 0.11317 D4 2.20087 0.00165 0.00000 0.04478 0.04476 2.24563 D5 -2.03059 0.00150 0.00000 0.04132 0.04130 -1.98928 D6 -3.08451 -0.00154 0.00000 0.00005 0.00007 -3.08444 D7 -0.95566 -0.00163 0.00000 0.00365 0.00367 -0.95199 D8 1.09607 -0.00178 0.00000 0.00019 0.00021 1.09628 D9 -2.84641 0.00000 0.00000 -0.01123 -0.01123 -2.85764 D10 0.35210 -0.00007 0.00000 -0.01467 -0.01467 0.33743 D11 -3.07556 -0.00004 0.00000 -0.00370 -0.00370 -3.07926 D12 0.04118 -0.00005 0.00000 -0.00388 -0.00388 0.03730 D13 0.00471 0.00002 0.00000 -0.00003 -0.00003 0.00469 D14 3.12146 0.00001 0.00000 -0.00021 -0.00021 3.12125 Item Value Threshold Converged? Maximum Force 0.001599 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.034496 0.001800 NO RMS Displacement 0.015580 0.001200 NO Predicted change in Energy=-9.732991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.650357 -1.829427 1.196895 2 6 0 -0.106126 -0.769597 1.242810 3 8 0 1.273521 -0.688501 1.071565 4 6 0 2.044569 -0.282572 2.135832 5 6 0 3.295267 0.121653 1.979005 6 1 0 3.885013 0.377114 2.847416 7 1 0 3.753565 0.182053 1.000737 8 1 0 1.570660 -0.368386 3.108344 9 6 0 -0.784450 0.562390 1.405523 10 1 0 -1.845782 0.418429 1.591513 11 1 0 -0.332096 1.132205 2.219579 12 1 0 -0.642243 1.144638 0.491757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192282 0.000000 3 O 2.240251 1.392597 0.000000 4 C 3.246073 2.379111 1.375485 0.000000 5 C 4.470611 3.592462 2.359503 1.323722 0.000000 6 H 5.306846 4.451841 3.333027 2.080569 1.080369 7 H 4.845520 3.982644 2.629354 2.103565 1.081986 8 H 3.274323 2.540235 2.083082 1.085234 2.118918 9 C 2.404641 1.503592 2.431358 3.041490 4.143335 10 H 2.576359 2.135276 3.350476 3.990303 5.164167 11 H 3.149355 2.149881 2.685314 2.767154 3.773176 12 H 3.056526 2.125040 2.714171 3.458160 4.331558 6 7 8 9 10 6 H 0.000000 7 H 1.861599 0.000000 8 H 2.445421 3.083840 0.000000 9 C 4.890528 4.571881 3.051636 0.000000 10 H 5.866942 5.635387 3.819938 1.087080 0.000000 11 H 4.329936 4.368180 2.581115 1.091788 1.787509 12 H 5.160839 4.528660 3.746025 1.092797 1.784755 11 12 11 H 0.000000 12 H 1.755482 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3326406 2.2438960 1.9127512 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7101519717 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001766 0.007718 0.002950 Rot= 1.000000 -0.000820 -0.000253 -0.000201 Ang= -0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557463726 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000360880 0.000204226 -0.002733779 2 6 0.000291637 0.000644506 0.003626801 3 8 0.000180350 -0.003091461 -0.000171808 4 6 -0.000211144 0.002204200 -0.000689359 5 6 -0.000029355 -0.000003406 0.000014515 6 1 0.000014517 0.000008363 -0.000010908 7 1 0.000015706 0.000003681 -0.000000756 8 1 -0.000004888 0.000011785 0.000001771 9 6 0.000032975 -0.000009124 0.000020212 10 1 0.000031001 -0.000033706 -0.000013840 11 1 0.000012425 0.000010620 -0.000041951 12 1 0.000027655 0.000050314 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003626801 RMS 0.001004271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003300316 RMS 0.000659122 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.82D-05 DEPred=-9.73D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 1.8155D+00 2.6006D-01 Trust test= 1.01D+00 RLast= 8.67D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00295 0.02670 0.03180 0.03877 Eigenvalues --- 0.04732 0.05333 0.05710 0.10379 0.10816 Eigenvalues --- 0.12683 0.13049 0.13729 0.14425 0.18135 Eigenvalues --- 0.19798 0.21191 0.26280 0.33315 0.33625 Eigenvalues --- 0.34230 0.34835 0.35037 0.35702 0.36056 Eigenvalues --- 0.36619 0.42146 0.61712 0.949621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.95136909D-07 EMin= 6.18539078D-04 Quartic linear search produced a step of 0.01444. Iteration 1 RMS(Cart)= 0.00250384 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25309 0.00009 -0.00002 0.00006 0.00005 2.25313 R2 2.63163 0.00002 0.00006 0.00015 0.00021 2.63183 R3 2.84138 -0.00003 -0.00003 -0.00014 -0.00017 2.84121 R4 2.59929 0.00001 -0.00001 -0.00001 -0.00002 2.59927 R5 2.50147 0.00000 0.00000 0.00001 0.00001 2.50148 R6 2.05079 0.00000 0.00000 -0.00001 -0.00001 2.05079 R7 2.04160 0.00000 -0.00000 0.00001 0.00000 2.04161 R8 2.04466 0.00001 -0.00000 0.00002 0.00002 2.04468 R9 2.05428 -0.00003 0.00000 -0.00009 -0.00008 2.05420 R10 2.06318 -0.00002 0.00000 0.00001 0.00001 2.06319 R11 2.06509 0.00003 0.00000 0.00003 0.00003 2.06512 A1 2.09352 0.00007 0.00008 -0.00007 0.00001 2.09353 A2 2.19654 0.00001 0.00002 0.00051 0.00052 2.19706 A3 1.99178 -0.00014 -0.00011 -0.00043 -0.00054 1.99124 A4 2.06848 -0.00001 -0.00014 0.00020 0.00006 2.06854 A5 2.12715 -0.00000 0.00002 -0.00003 -0.00001 2.12714 A6 2.01003 0.00000 -0.00002 0.00008 0.00006 2.01009 A7 2.14470 -0.00000 -0.00000 -0.00003 -0.00003 2.14467 A8 2.08603 0.00002 -0.00001 0.00013 0.00012 2.08615 A9 2.12277 0.00001 0.00000 0.00006 0.00007 2.12284 A10 2.07412 -0.00002 0.00000 -0.00019 -0.00019 2.07394 A11 1.91947 -0.00005 0.00005 -0.00021 -0.00015 1.91932 A12 1.93490 0.00001 -0.00006 -0.00030 -0.00036 1.93455 A13 1.89948 0.00004 -0.00003 0.00051 0.00048 1.89997 A14 1.92416 0.00003 0.00004 -0.00008 -0.00004 1.92412 A15 1.91843 0.00002 -0.00001 0.00054 0.00053 1.91896 A16 1.86656 -0.00004 0.00000 -0.00045 -0.00045 1.86611 D1 -1.98968 -0.00330 0.00000 0.00000 0.00000 -1.98968 D2 1.20432 -0.00207 0.00056 -0.00027 0.00028 1.20460 D3 0.11317 0.00066 0.00059 -0.00473 -0.00414 0.10904 D4 2.24563 0.00067 0.00065 -0.00518 -0.00453 2.24109 D5 -1.98928 0.00064 0.00060 -0.00559 -0.00500 -1.99428 D6 -3.08444 -0.00066 0.00000 -0.00446 -0.00446 -3.08891 D7 -0.95199 -0.00065 0.00005 -0.00491 -0.00486 -0.95685 D8 1.09628 -0.00067 0.00000 -0.00532 -0.00532 1.09096 D9 -2.85764 0.00000 -0.00016 -0.00098 -0.00114 -2.85878 D10 0.33743 -0.00001 -0.00021 -0.00138 -0.00159 0.33584 D11 -3.07926 -0.00001 -0.00005 -0.00035 -0.00040 -3.07966 D12 0.03730 -0.00001 -0.00006 -0.00027 -0.00033 0.03697 D13 0.00469 0.00000 -0.00000 0.00009 0.00009 0.00478 D14 3.12125 0.00001 -0.00000 0.00017 0.00017 3.12141 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007501 0.001800 NO RMS Displacement 0.002504 0.001200 NO Predicted change in Energy=-1.763019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.650331 -1.830028 1.197766 2 6 0 -0.106489 -0.769956 1.243373 3 8 0 1.273175 -0.688323 1.071632 4 6 0 2.044487 -0.281976 2.135534 5 6 0 3.295382 0.121505 1.978315 6 1 0 3.885298 0.377717 2.846391 7 1 0 3.753804 0.180672 1.000019 8 1 0 1.570492 -0.366377 3.108124 9 6 0 -0.784579 0.562097 1.405703 10 1 0 -1.846593 0.418315 1.587635 11 1 0 -0.334832 1.129931 2.222591 12 1 0 -0.638274 1.146423 0.493892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192307 0.000000 3 O 2.240374 1.392706 0.000000 4 C 3.246215 2.379237 1.375474 0.000000 5 C 4.470614 3.592711 2.359496 1.323728 0.000000 6 H 5.306980 4.452099 3.333077 2.080649 1.080371 7 H 4.845454 3.983061 2.629411 2.103617 1.081995 8 H 3.274721 2.540165 2.083110 1.085230 2.118902 9 C 2.404896 1.503504 2.430948 3.041172 4.143440 10 H 2.576448 2.135056 3.350203 3.991378 5.165330 11 H 3.148200 2.149553 2.686344 2.768071 3.775586 12 H 3.058569 2.125329 2.711773 3.454348 4.327542 6 7 8 9 10 6 H 0.000000 7 H 1.861507 0.000000 8 H 2.445508 3.083865 0.000000 9 C 4.890535 4.572416 3.050683 0.000000 10 H 5.868619 5.636153 3.821531 1.087035 0.000000 11 H 4.331796 4.371810 2.579412 1.091794 1.787453 12 H 5.156342 4.525394 3.741847 1.092814 1.785064 11 12 11 H 0.000000 12 H 1.755207 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3325252 2.2439052 1.9127160 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7094018606 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000726 -0.000912 0.000305 Rot= 1.000000 0.000114 -0.000086 -0.000029 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557463896 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000345864 0.000298929 -0.002699385 2 6 0.000385428 0.000618312 0.003520855 3 8 0.000173461 -0.003149326 -0.000134153 4 6 -0.000215178 0.002226090 -0.000700048 5 6 -0.000009346 -0.000000443 0.000006723 6 1 0.000002561 0.000000385 -0.000002609 7 1 0.000002741 0.000000397 -0.000001281 8 1 -0.000002496 0.000001603 0.000003480 9 6 0.000004260 0.000001484 0.000019145 10 1 -0.000000056 -0.000002427 -0.000004299 11 1 0.000001613 0.000004327 -0.000008238 12 1 0.000002876 0.000000670 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520855 RMS 0.000998357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280714 RMS 0.000654342 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.71D-07 DEPred=-1.76D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.18D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00072 0.00292 0.02668 0.03177 0.03875 Eigenvalues --- 0.04720 0.05407 0.05562 0.10366 0.10771 Eigenvalues --- 0.12679 0.13024 0.13726 0.14520 0.18110 Eigenvalues --- 0.18606 0.21085 0.26124 0.33142 0.33634 Eigenvalues --- 0.34174 0.34846 0.34990 0.35698 0.36043 Eigenvalues --- 0.36471 0.41973 0.61716 0.951411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.07494693D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85301 0.14699 Iteration 1 RMS(Cart)= 0.00037992 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25313 -0.00000 -0.00001 -0.00000 -0.00001 2.25313 R2 2.63183 0.00000 -0.00003 0.00006 0.00003 2.63186 R3 2.84121 0.00000 0.00002 -0.00003 -0.00001 2.84120 R4 2.59927 -0.00000 0.00000 -0.00001 -0.00001 2.59926 R5 2.50148 -0.00000 -0.00000 -0.00000 -0.00001 2.50148 R6 2.05079 0.00000 0.00000 0.00001 0.00001 2.05080 R7 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R8 2.04468 0.00000 -0.00000 0.00001 0.00001 2.04468 R9 2.05420 -0.00000 0.00001 -0.00001 -0.00000 2.05420 R10 2.06319 -0.00000 -0.00000 -0.00002 -0.00003 2.06317 R11 2.06512 0.00000 -0.00000 0.00002 0.00002 2.06514 A1 2.09353 0.00005 -0.00000 -0.00001 -0.00001 2.09352 A2 2.19706 -0.00008 -0.00008 0.00014 0.00006 2.19712 A3 1.99124 -0.00003 0.00008 -0.00013 -0.00005 1.99119 A4 2.06854 -0.00001 -0.00001 -0.00003 -0.00004 2.06850 A5 2.12714 0.00000 0.00000 0.00001 0.00001 2.12716 A6 2.01009 -0.00000 -0.00001 0.00001 0.00000 2.01009 A7 2.14467 -0.00000 0.00001 -0.00002 -0.00001 2.14465 A8 2.08615 0.00000 -0.00002 0.00005 0.00003 2.08618 A9 2.12284 0.00000 -0.00001 0.00002 0.00001 2.12285 A10 2.07394 -0.00000 0.00003 -0.00006 -0.00004 2.07390 A11 1.91932 -0.00000 0.00002 -0.00001 0.00001 1.91933 A12 1.93455 0.00001 0.00005 0.00005 0.00010 1.93465 A13 1.89997 -0.00000 -0.00007 -0.00004 -0.00011 1.89986 A14 1.92412 0.00000 0.00001 0.00011 0.00011 1.92424 A15 1.91896 0.00000 -0.00008 0.00002 -0.00006 1.91890 A16 1.86611 -0.00000 0.00007 -0.00013 -0.00007 1.86604 D1 -1.98968 -0.00328 -0.00000 0.00000 -0.00000 -1.98968 D2 1.20460 -0.00207 -0.00004 0.00005 0.00001 1.20461 D3 0.10904 0.00064 0.00061 0.00002 0.00063 0.10966 D4 2.24109 0.00065 0.00067 0.00018 0.00085 2.24194 D5 -1.99428 0.00064 0.00073 0.00002 0.00076 -1.99353 D6 -3.08891 -0.00065 0.00066 -0.00004 0.00061 -3.08829 D7 -0.95685 -0.00064 0.00071 0.00012 0.00083 -0.95601 D8 1.09096 -0.00064 0.00078 -0.00004 0.00074 1.09171 D9 -2.85878 0.00000 0.00017 -0.00025 -0.00009 -2.85887 D10 0.33584 -0.00000 0.00023 -0.00037 -0.00014 0.33570 D11 -3.07966 -0.00000 0.00006 -0.00009 -0.00003 -3.07969 D12 0.03697 -0.00000 0.00005 -0.00009 -0.00004 0.03694 D13 0.00478 0.00000 -0.00001 0.00004 0.00003 0.00481 D14 3.12141 0.00000 -0.00002 0.00004 0.00002 3.12143 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-4.918939D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3927 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5035 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3755 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3237 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0852 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9505 -DE/DX = 0.0 ! ! A2 A(1,2,9) 125.8822 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 114.0897 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.5186 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.8763 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.1697 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.8803 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5275 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6296 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8278 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.9688 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.8413 -DE/DX = 0.0 ! ! A13 A(2,9,12) 108.8601 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.2441 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.948 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9202 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -114.0 -DE/DX = -0.0033 ! ! D2 D(9,2,3,4) 69.0187 -DE/DX = -0.0021 ! ! D3 D(1,2,9,10) 6.2473 -DE/DX = 0.0006 ! ! D4 D(1,2,9,11) 128.4052 -DE/DX = 0.0006 ! ! D5 D(1,2,9,12) -114.264 -DE/DX = 0.0006 ! ! D6 D(3,2,9,10) -176.9812 -DE/DX = -0.0006 ! ! D7 D(3,2,9,11) -54.8233 -DE/DX = -0.0006 ! ! D8 D(3,2,9,12) 62.5075 -DE/DX = -0.0006 ! ! D9 D(2,3,4,5) -163.7961 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 19.2422 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.4515 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 2.1184 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.2739 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.8438 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02745822 RMS(Int)= 0.01018260 Iteration 2 RMS(Cart)= 0.00044400 RMS(Int)= 0.01017530 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.01017530 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01017530 Iteration 1 RMS(Cart)= 0.01063151 RMS(Int)= 0.00394116 Iteration 2 RMS(Cart)= 0.00411781 RMS(Int)= 0.00438394 Iteration 3 RMS(Cart)= 0.00159507 RMS(Int)= 0.00475685 Iteration 4 RMS(Cart)= 0.00061792 RMS(Int)= 0.00492397 Iteration 5 RMS(Cart)= 0.00023939 RMS(Int)= 0.00499168 Iteration 6 RMS(Cart)= 0.00009274 RMS(Int)= 0.00501833 Iteration 7 RMS(Cart)= 0.00003593 RMS(Int)= 0.00502872 Iteration 8 RMS(Cart)= 0.00001392 RMS(Int)= 0.00503275 Iteration 9 RMS(Cart)= 0.00000539 RMS(Int)= 0.00503432 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00503492 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00503516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.627290 -1.824848 1.256600 2 6 0 -0.103602 -0.753671 1.243037 3 8 0 1.273835 -0.656349 1.061669 4 6 0 2.054073 -0.299323 2.136775 5 6 0 3.301377 0.117996 1.987303 6 1 0 3.898942 0.333876 2.861160 7 1 0 3.749508 0.228047 1.008545 8 1 0 1.590447 -0.434355 3.108747 9 6 0 -0.798957 0.571416 1.388570 10 1 0 -1.853762 0.415825 1.600445 11 1 0 -0.338484 1.167067 2.179299 12 1 0 -0.684545 1.134320 0.458825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192415 0.000000 3 O 2.240015 1.392730 0.000000 4 C 3.208060 2.379235 1.375534 0.000000 5 C 4.443310 3.592717 2.359521 1.323731 0.000000 6 H 5.265120 4.452128 3.333152 2.080677 1.080423 7 H 4.840689 3.983116 2.629436 2.103693 1.082082 8 H 3.206600 2.540205 2.083280 1.085317 2.118965 9 C 2.406028 1.503514 2.431201 3.075350 4.168551 10 H 2.577417 2.135070 3.349880 4.008773 5.178207 11 H 3.144255 2.149648 2.678341 2.806499 3.792889 12 H 3.065354 2.125322 2.721243 3.517225 4.388250 6 7 8 9 10 6 H 0.000000 7 H 1.861643 0.000000 8 H 2.445533 3.084019 0.000000 9 C 4.929017 4.577210 3.111244 0.000000 10 H 5.889799 5.637574 3.854914 1.087066 0.000000 11 H 4.372062 4.354779 2.673799 1.091827 1.787597 12 H 5.236437 4.558985 3.828631 1.092875 1.785105 11 12 11 H 0.000000 12 H 1.755237 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2725601 2.2442825 1.9182434 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6715346515 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003272 -0.013729 0.008007 Rot= 0.999988 0.004695 -0.000904 0.000521 Ang= 0.55 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556883160 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001251053 0.000548154 -0.004042908 2 6 0.001030602 -0.000430074 0.009025973 3 8 0.000756738 -0.001379930 -0.002167931 4 6 -0.000543362 0.001597102 -0.000519004 5 6 0.000094132 0.000088498 -0.000097049 6 1 -0.000055698 0.000017002 -0.000018012 7 1 -0.000002226 -0.000024181 0.000064663 8 1 -0.000200792 -0.000055153 -0.000053837 9 6 -0.000076583 -0.000257601 -0.002128970 10 1 -0.000053833 -0.000004969 -0.000165611 11 1 0.000459569 -0.000420328 0.000026381 12 1 -0.000157492 0.000321480 0.000076305 ------------------------------------------------------------------- Cartesian Forces: Max 0.009025973 RMS 0.001798585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467466 RMS 0.000916492 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00072 0.00292 0.02668 0.03177 0.03877 Eigenvalues --- 0.04720 0.05407 0.05563 0.10366 0.10770 Eigenvalues --- 0.12679 0.13019 0.13724 0.14527 0.18106 Eigenvalues --- 0.18606 0.21085 0.26133 0.33152 0.33647 Eigenvalues --- 0.34183 0.34850 0.34995 0.35698 0.36044 Eigenvalues --- 0.36477 0.41975 0.61716 0.951411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.02206875D-04 EMin= 7.16768420D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01447855 RMS(Int)= 0.00017255 Iteration 2 RMS(Cart)= 0.00023848 RMS(Int)= 0.00006728 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006728 Iteration 1 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25334 0.00001 0.00000 -0.00100 -0.00100 2.25234 R2 2.63188 0.00043 0.00000 0.00408 0.00408 2.63596 R3 2.84123 -0.00061 0.00000 -0.00188 -0.00188 2.83935 R4 2.59938 -0.00047 0.00000 -0.00029 -0.00029 2.59909 R5 2.50149 0.00007 0.00000 0.00011 0.00011 2.50160 R6 2.05095 0.00004 0.00000 0.00035 0.00035 2.05130 R7 2.04170 -0.00004 0.00000 -0.00014 -0.00014 2.04157 R8 2.04484 -0.00006 0.00000 -0.00009 -0.00009 2.04475 R9 2.05426 0.00002 0.00000 0.00008 0.00008 2.05434 R10 2.06325 -0.00002 0.00000 0.00026 0.00026 2.06352 R11 2.06524 0.00008 0.00000 -0.00000 -0.00000 2.06523 A1 2.09280 0.00154 0.00000 0.00554 0.00529 2.09809 A2 2.19876 -0.00029 0.00000 0.00211 0.00187 2.20063 A3 1.99153 -0.00129 0.00000 -0.00819 -0.00844 1.98309 A4 2.06843 -0.00130 0.00000 -0.00943 -0.00943 2.05901 A5 2.12710 0.00014 0.00000 0.00138 0.00138 2.12847 A6 2.01016 -0.00028 0.00000 -0.00149 -0.00149 2.00867 A7 2.14464 0.00014 0.00000 0.00027 0.00027 2.14491 A8 2.08612 -0.00005 0.00000 -0.00007 -0.00007 2.08604 A9 2.12284 0.00004 0.00000 0.00034 0.00034 2.12318 A10 2.07397 0.00001 0.00000 -0.00027 -0.00027 2.07370 A11 1.91929 0.00010 0.00000 0.00286 0.00287 1.92216 A12 1.93463 -0.00102 0.00000 -0.00432 -0.00433 1.93031 A13 1.89988 0.00066 0.00000 -0.00064 -0.00064 1.89924 A14 1.92427 0.00040 0.00000 0.00274 0.00275 1.92702 A15 1.91890 -0.00021 0.00000 0.00015 0.00014 1.91904 A16 1.86604 0.00007 0.00000 -0.00094 -0.00094 1.86510 D1 -1.88496 -0.00347 0.00000 0.00000 -0.00000 -1.88496 D2 1.27079 -0.00065 0.00000 0.03883 0.03887 1.30966 D3 0.08906 0.00158 0.00000 0.02274 0.02273 0.11179 D4 2.22134 0.00147 0.00000 0.02525 0.02523 2.24658 D5 -2.01412 0.00136 0.00000 0.02121 0.02120 -1.99292 D6 -3.06769 -0.00142 0.00000 -0.01884 -0.01882 -3.08651 D7 -0.93541 -0.00153 0.00000 -0.01632 -0.01631 -0.95172 D8 1.11231 -0.00164 0.00000 -0.02036 -0.02035 1.09197 D9 -2.85885 0.00006 0.00000 0.00098 0.00098 -2.85788 D10 0.33572 -0.00002 0.00000 -0.00242 -0.00242 0.33330 D11 -3.07969 -0.00007 0.00000 -0.00352 -0.00352 -3.08320 D12 0.03694 -0.00006 0.00000 -0.00379 -0.00379 0.03315 D13 0.00481 0.00001 0.00000 0.00010 0.00010 0.00491 D14 3.12143 0.00001 0.00000 -0.00017 -0.00017 3.12126 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.050268 0.001800 NO RMS Displacement 0.014491 0.001200 NO Predicted change in Energy=-1.015053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.630408 -1.824274 1.265038 2 6 0 -0.105308 -0.754296 1.261029 3 8 0 1.270900 -0.648558 1.059578 4 6 0 2.056074 -0.306912 2.135888 5 6 0 3.299796 0.121628 1.987792 6 1 0 3.899604 0.327551 2.862425 7 1 0 3.743165 0.250539 1.009217 8 1 0 1.597374 -0.460956 3.107576 9 6 0 -0.799162 0.572523 1.386277 10 1 0 -1.855357 0.424046 1.596539 11 1 0 -0.336029 1.175793 2.169836 12 1 0 -0.679108 1.122916 0.449781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191888 0.000000 3 O 2.244882 1.394888 0.000000 4 C 3.205925 2.374259 1.375378 0.000000 5 C 4.444706 3.590287 2.360336 1.323791 0.000000 6 H 5.263365 4.446818 3.333637 2.080625 1.080351 7 H 4.847519 3.985455 2.631161 2.103905 1.082037 8 H 3.196341 2.528816 2.082325 1.085501 2.119330 9 C 2.405787 1.502521 2.425475 3.080210 4.167323 10 H 2.581731 2.136288 3.348475 4.015531 5.178816 11 H 3.147336 2.145788 2.672668 2.814556 3.789938 12 H 3.058258 2.123981 2.704164 3.516900 4.381750 6 7 8 9 10 6 H 0.000000 7 H 1.861393 0.000000 8 H 2.445834 3.084437 0.000000 9 C 4.931270 4.569309 3.126393 0.000000 10 H 5.893331 5.631918 3.871409 1.087108 0.000000 11 H 4.374904 4.340848 2.701176 1.091966 1.789455 12 H 5.236226 4.542082 3.841210 1.092873 1.785227 11 12 11 H 0.000000 12 H 1.754733 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2773863 2.2438373 1.9191128 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6813691519 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.36D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.005270 -0.002317 0.005632 Rot= 0.999999 0.000785 -0.000604 0.000167 Ang= 0.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556984512 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000355606 0.000076421 -0.001902142 2 6 0.000422868 0.000679989 0.002551684 3 8 0.000105353 -0.002268700 -0.000232873 4 6 -0.000183457 0.001569016 -0.000282657 5 6 0.000071940 0.000005745 -0.000069746 6 1 -0.000017645 -0.000003797 0.000021789 7 1 -0.000020655 0.000001549 0.000012546 8 1 0.000054250 -0.000006274 -0.000042684 9 6 -0.000030749 -0.000024433 -0.000159040 10 1 0.000005038 0.000028124 0.000036321 11 1 -0.000032991 -0.000042046 0.000070896 12 1 -0.000018346 -0.000015593 -0.000004093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551684 RMS 0.000721575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278694 RMS 0.000457968 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.02D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.8155D+00 1.9977D-01 Trust test= 9.98D-01 RLast= 6.66D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00292 0.02668 0.03181 0.03852 Eigenvalues --- 0.04710 0.05364 0.05563 0.10366 0.10766 Eigenvalues --- 0.12674 0.13033 0.13691 0.14468 0.18366 Eigenvalues --- 0.18665 0.21096 0.26194 0.33176 0.33632 Eigenvalues --- 0.34135 0.34864 0.34992 0.35698 0.36049 Eigenvalues --- 0.36428 0.42075 0.61720 0.951351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50721729D-06 EMin= 7.18120732D-04 Quartic linear search produced a step of 0.00086. Iteration 1 RMS(Cart)= 0.00712719 RMS(Int)= 0.00003544 Iteration 2 RMS(Cart)= 0.00003870 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25234 0.00008 -0.00000 0.00008 0.00008 2.25242 R2 2.63596 0.00004 0.00000 -0.00020 -0.00020 2.63576 R3 2.83935 -0.00002 -0.00000 -0.00003 -0.00003 2.83933 R4 2.59909 0.00005 -0.00000 0.00008 0.00008 2.59916 R5 2.50160 0.00004 0.00000 0.00005 0.00005 2.50165 R6 2.05130 -0.00006 0.00000 -0.00011 -0.00011 2.05119 R7 2.04157 0.00001 -0.00000 0.00002 0.00002 2.04158 R8 2.04475 -0.00002 -0.00000 -0.00006 -0.00006 2.04469 R9 2.05434 -0.00000 0.00000 -0.00001 -0.00001 2.05433 R10 2.06352 0.00001 0.00000 0.00029 0.00029 2.06381 R11 2.06523 -0.00001 -0.00000 -0.00022 -0.00022 2.06501 A1 2.09809 0.00001 0.00000 0.00002 0.00002 2.09811 A2 2.20063 -0.00017 0.00000 -0.00038 -0.00038 2.20025 A3 1.98309 0.00011 -0.00001 0.00038 0.00037 1.98346 A4 2.05901 0.00026 -0.00001 0.00094 0.00093 2.05994 A5 2.12847 -0.00005 0.00000 -0.00019 -0.00019 2.12829 A6 2.00867 0.00005 -0.00000 0.00001 0.00001 2.00868 A7 2.14491 -0.00000 0.00000 0.00014 0.00014 2.14505 A8 2.08604 -0.00003 -0.00000 -0.00022 -0.00022 2.08583 A9 2.12318 0.00000 0.00000 -0.00008 -0.00008 2.12309 A10 2.07370 0.00003 -0.00000 0.00030 0.00030 2.07400 A11 1.92216 0.00003 0.00000 -0.00007 -0.00007 1.92209 A12 1.93031 -0.00004 -0.00000 -0.00139 -0.00140 1.92891 A13 1.89924 0.00001 -0.00000 0.00133 0.00133 1.90057 A14 1.92702 -0.00004 0.00000 -0.00136 -0.00135 1.92566 A15 1.91904 -0.00001 0.00000 0.00088 0.00088 1.91992 A16 1.86510 0.00005 -0.00000 0.00067 0.00067 1.86577 D1 -1.88496 -0.00228 -0.00000 0.00000 0.00000 -1.88496 D2 1.30966 -0.00140 0.00003 -0.00028 -0.00025 1.30941 D3 0.11179 0.00049 0.00002 -0.01124 -0.01122 0.10056 D4 2.24658 0.00043 0.00002 -0.01393 -0.01391 2.23267 D5 -1.99292 0.00047 0.00002 -0.01312 -0.01310 -2.00602 D6 -3.08651 -0.00045 -0.00002 -0.01092 -0.01094 -3.09745 D7 -0.95172 -0.00051 -0.00001 -0.01361 -0.01362 -0.96534 D8 1.09197 -0.00047 -0.00002 -0.01280 -0.01282 1.07915 D9 -2.85788 0.00001 0.00000 0.00555 0.00555 -2.85232 D10 0.33330 0.00003 -0.00000 0.00642 0.00642 0.33972 D11 -3.08320 0.00001 -0.00000 0.00084 0.00084 -3.08237 D12 0.03315 0.00001 -0.00000 0.00086 0.00086 0.03400 D13 0.00491 -0.00001 0.00000 -0.00011 -0.00011 0.00480 D14 3.12126 -0.00000 -0.00000 -0.00009 -0.00009 3.12117 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.022846 0.001800 NO RMS Displacement 0.007127 0.001200 NO Predicted change in Energy=-7.549108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.632999 -1.824239 1.270303 2 6 0 -0.106217 -0.755057 1.263300 3 8 0 1.270089 -0.652020 1.061843 4 6 0 2.056633 -0.308515 2.136612 5 6 0 3.298930 0.123263 1.985759 6 1 0 3.900260 0.329835 2.859206 7 1 0 3.739405 0.254141 1.006176 8 1 0 1.600702 -0.464702 3.109197 9 6 0 -0.798494 0.572901 1.384971 10 1 0 -1.857006 0.426071 1.584449 11 1 0 -0.342543 1.171160 2.176755 12 1 0 -0.667218 1.127161 0.452407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191930 0.000000 3 O 2.244838 1.394783 0.000000 4 C 3.206560 2.374867 1.375418 0.000000 5 C 4.445752 3.590045 2.360272 1.323817 0.000000 6 H 5.264512 4.446995 3.333520 2.080527 1.080360 7 H 4.848437 3.984144 2.630922 2.103851 1.082004 8 H 3.196762 2.530852 2.082319 1.085444 2.119385 9 C 2.405581 1.502506 2.425671 3.081170 4.165574 10 H 2.580848 2.136226 3.348749 4.020083 5.180388 11 H 3.142997 2.144892 2.677237 2.819059 3.794061 12 H 3.062823 2.124856 2.700010 3.509569 4.369131 6 7 8 9 10 6 H 0.000000 7 H 1.861538 0.000000 8 H 2.445762 3.084394 0.000000 9 C 4.930593 4.564825 3.131409 0.000000 10 H 5.897489 5.628834 3.882535 1.087105 0.000000 11 H 4.378921 4.344362 2.705863 1.092121 1.788737 12 H 5.224008 4.526273 3.838752 1.092755 1.785677 11 12 11 H 0.000000 12 H 1.755200 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2769576 2.2438179 1.9190181 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6754922016 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001742 -0.006034 0.001100 Rot= 0.999999 0.000985 -0.000175 0.000231 Ang= 0.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556985179 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000307178 0.000057544 -0.001886963 2 6 0.000315167 0.000619440 0.002491845 3 8 0.000118690 -0.002223926 -0.000236476 4 6 -0.000158685 0.001552772 -0.000348142 5 6 0.000004550 -0.000004729 -0.000012793 6 1 0.000001716 0.000004183 0.000002936 7 1 0.000003056 0.000002839 0.000002941 8 1 0.000017260 -0.000001156 -0.000012152 9 6 0.000008703 -0.000009045 0.000001086 10 1 0.000006521 -0.000000350 0.000010862 11 1 -0.000013044 0.000003344 -0.000014042 12 1 0.000003245 -0.000000917 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491845 RMS 0.000705640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261915 RMS 0.000451618 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.67D-07 DEPred=-7.55D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 3.23D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00103 0.00278 0.02667 0.03179 0.03747 Eigenvalues --- 0.04705 0.05254 0.05580 0.10368 0.10748 Eigenvalues --- 0.12680 0.13032 0.13660 0.14403 0.16594 Eigenvalues --- 0.18843 0.20986 0.25828 0.33134 0.33633 Eigenvalues --- 0.34178 0.34806 0.34997 0.35695 0.35994 Eigenvalues --- 0.36262 0.41369 0.61639 0.946021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.91492820D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72204 0.27796 Iteration 1 RMS(Cart)= 0.00202112 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25242 0.00007 -0.00002 0.00010 0.00008 2.25250 R2 2.63576 0.00002 0.00005 -0.00008 -0.00002 2.63573 R3 2.83933 -0.00001 0.00001 -0.00008 -0.00007 2.83926 R4 2.59916 0.00003 -0.00002 0.00005 0.00003 2.59919 R5 2.50165 0.00001 -0.00001 0.00003 0.00002 2.50167 R6 2.05119 -0.00002 0.00003 -0.00008 -0.00005 2.05115 R7 2.04158 0.00000 -0.00000 0.00002 0.00001 2.04160 R8 2.04469 -0.00000 0.00002 -0.00003 -0.00001 2.04468 R9 2.05433 -0.00000 0.00000 -0.00002 -0.00002 2.05431 R10 2.06381 -0.00001 -0.00008 0.00002 -0.00006 2.06375 R11 2.06501 -0.00000 0.00006 -0.00001 0.00005 2.06506 A1 2.09811 0.00001 -0.00001 -0.00005 -0.00006 2.09805 A2 2.20025 -0.00006 0.00011 -0.00012 -0.00002 2.20023 A3 1.98346 0.00000 -0.00010 0.00015 0.00005 1.98351 A4 2.05994 0.00010 -0.00026 0.00072 0.00046 2.06040 A5 2.12829 -0.00001 0.00005 -0.00013 -0.00007 2.12821 A6 2.00868 0.00001 -0.00000 0.00004 0.00004 2.00872 A7 2.14505 -0.00000 -0.00004 0.00006 0.00003 2.14508 A8 2.08583 -0.00000 0.00006 -0.00008 -0.00002 2.08580 A9 2.12309 0.00001 0.00002 0.00001 0.00003 2.12312 A10 2.07400 -0.00000 -0.00008 0.00008 -0.00000 2.07399 A11 1.92209 -0.00000 0.00002 0.00002 0.00003 1.92213 A12 1.92891 0.00002 0.00039 -0.00006 0.00033 1.92924 A13 1.90057 -0.00001 -0.00037 0.00005 -0.00032 1.90025 A14 1.92566 -0.00001 0.00038 -0.00024 0.00013 1.92580 A15 1.91992 0.00001 -0.00024 0.00012 -0.00012 1.91980 A16 1.86577 -0.00001 -0.00019 0.00012 -0.00006 1.86571 D1 -1.88496 -0.00226 -0.00000 0.00000 -0.00000 -1.88496 D2 1.30941 -0.00142 0.00007 0.00041 0.00048 1.30989 D3 0.10056 0.00045 0.00312 0.00087 0.00399 0.10455 D4 2.23267 0.00045 0.00387 0.00053 0.00440 2.23706 D5 -2.00602 0.00045 0.00364 0.00067 0.00432 -2.00171 D6 -3.09745 -0.00045 0.00304 0.00043 0.00347 -3.09398 D7 -0.96534 -0.00045 0.00379 0.00009 0.00388 -0.96147 D8 1.07915 -0.00045 0.00356 0.00024 0.00380 1.08295 D9 -2.85232 0.00000 -0.00154 0.00252 0.00098 -2.85134 D10 0.33972 0.00001 -0.00179 0.00292 0.00114 0.34086 D11 -3.08237 -0.00000 -0.00023 0.00029 0.00006 -3.08231 D12 0.03400 0.00000 -0.00024 0.00038 0.00015 0.03415 D13 0.00480 -0.00000 0.00003 -0.00014 -0.00011 0.00469 D14 3.12117 -0.00000 0.00002 -0.00005 -0.00003 3.12115 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005229 0.001800 NO RMS Displacement 0.002021 0.001200 NO Predicted change in Energy=-9.201995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.633173 -1.823988 1.269313 2 6 0 -0.106268 -0.754815 1.263150 3 8 0 1.270115 -0.651871 1.062259 4 6 0 2.056842 -0.309153 2.137164 5 6 0 3.298872 0.123414 1.986288 6 1 0 3.900444 0.329286 2.859742 7 1 0 3.738876 0.255707 1.006688 8 1 0 1.601411 -0.466772 3.109725 9 6 0 -0.798532 0.573119 1.384705 10 1 0 -1.856468 0.426363 1.587216 11 1 0 -0.340602 1.173064 2.174024 12 1 0 -0.669975 1.125645 0.450703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191972 0.000000 3 O 2.244824 1.394771 0.000000 4 C 3.206879 2.375197 1.375433 0.000000 5 C 4.446055 3.590152 2.360244 1.323826 0.000000 6 H 5.264953 4.447260 3.333503 2.080527 1.080368 7 H 4.848599 3.983976 2.630887 2.103872 1.081998 8 H 3.197267 2.531596 2.082339 1.085420 2.119387 9 C 2.405573 1.502469 2.425669 3.081844 4.165676 10 H 2.581006 2.136211 3.348684 4.019629 5.179629 11 H 3.144268 2.145069 2.675970 2.818877 3.792463 12 H 3.061341 2.124608 2.701390 3.512595 4.371983 6 7 8 9 10 6 H 0.000000 7 H 1.861538 0.000000 8 H 2.445762 3.084395 0.000000 9 C 4.931081 4.564178 3.133176 0.000000 10 H 5.896675 5.627966 3.882351 1.087095 0.000000 11 H 4.378201 4.341239 2.708508 1.092089 1.788786 12 H 5.227465 4.528121 3.842575 1.092781 1.785615 11 12 11 H 0.000000 12 H 1.755155 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2773416 2.2435346 1.9187730 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6692612246 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000460 0.000810 -0.000103 Rot= 1.000000 -0.000112 0.000080 0.000017 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556985274 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000285650 0.000116691 -0.001869916 2 6 0.000319591 0.000546082 0.002493796 3 8 0.000130351 -0.002220202 -0.000258196 4 6 -0.000169270 0.001552734 -0.000372541 5 6 -0.000004958 -0.000000793 0.000001980 6 1 0.000001495 0.000000762 -0.000000714 7 1 0.000002612 0.000001269 -0.000000280 8 1 0.000002248 -0.000000428 -0.000001041 9 6 0.000018371 0.000007624 0.000012779 10 1 -0.000004389 -0.000000492 -0.000003035 11 1 -0.000005929 -0.000001460 -0.000003949 12 1 -0.000004472 -0.000001788 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493796 RMS 0.000703232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261703 RMS 0.000451077 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.53D-08 DEPred=-9.20D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.92D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00103 0.00269 0.02665 0.03181 0.03748 Eigenvalues --- 0.04707 0.05409 0.05594 0.10375 0.10774 Eigenvalues --- 0.12656 0.13041 0.13710 0.14441 0.16181 Eigenvalues --- 0.18770 0.20939 0.25940 0.33100 0.33528 Eigenvalues --- 0.34164 0.34884 0.34994 0.35699 0.35962 Eigenvalues --- 0.36223 0.41253 0.61657 0.935721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.97574178D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10630 -0.07869 -0.02761 Iteration 1 RMS(Cart)= 0.00018921 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25250 0.00001 0.00001 0.00000 0.00001 2.25251 R2 2.63573 0.00000 -0.00001 0.00002 0.00001 2.63574 R3 2.83926 0.00000 -0.00001 0.00001 0.00000 2.83926 R4 2.59919 0.00000 0.00000 -0.00001 -0.00000 2.59919 R5 2.50167 -0.00000 0.00000 -0.00000 -0.00000 2.50167 R6 2.05115 -0.00000 -0.00001 0.00001 -0.00000 2.05114 R7 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R8 2.04468 0.00000 -0.00000 0.00001 0.00000 2.04468 R9 2.05431 0.00000 -0.00000 0.00002 0.00001 2.05433 R10 2.06375 -0.00001 0.00000 -0.00003 -0.00003 2.06372 R11 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 A1 2.09805 0.00003 -0.00001 -0.00000 -0.00001 2.09805 A2 2.20023 -0.00006 -0.00001 0.00003 0.00001 2.20025 A3 1.98351 -0.00001 0.00002 -0.00002 -0.00001 1.98350 A4 2.06040 0.00001 0.00007 -0.00005 0.00002 2.06042 A5 2.12821 0.00000 -0.00001 0.00002 0.00001 2.12822 A6 2.00872 0.00000 0.00000 -0.00000 0.00000 2.00872 A7 2.14508 -0.00000 0.00001 -0.00002 -0.00001 2.14507 A8 2.08580 0.00000 -0.00001 0.00002 0.00001 2.08581 A9 2.12312 0.00000 0.00000 0.00002 0.00002 2.12314 A10 2.07399 -0.00000 0.00001 -0.00003 -0.00002 2.07397 A11 1.92213 -0.00000 0.00000 -0.00002 -0.00002 1.92211 A12 1.92924 0.00001 -0.00000 0.00008 0.00007 1.92931 A13 1.90025 -0.00000 0.00000 -0.00003 -0.00002 1.90023 A14 1.92580 -0.00000 -0.00002 0.00004 0.00002 1.92581 A15 1.91980 -0.00000 0.00001 -0.00009 -0.00007 1.91973 A16 1.86571 -0.00000 0.00001 0.00002 0.00003 1.86573 D1 -1.88496 -0.00226 0.00000 0.00000 0.00000 -1.88496 D2 1.30989 -0.00143 0.00004 -0.00005 -0.00001 1.30989 D3 0.10455 0.00044 0.00011 -0.00010 0.00001 0.10456 D4 2.23706 0.00044 0.00008 -0.00002 0.00007 2.23713 D5 -2.00171 0.00045 0.00010 0.00003 0.00013 -2.00158 D6 -3.09398 -0.00045 0.00007 -0.00005 0.00002 -3.09397 D7 -0.96147 -0.00044 0.00004 0.00004 0.00007 -0.96140 D8 1.08295 -0.00044 0.00005 0.00008 0.00013 1.08308 D9 -2.85134 0.00000 0.00026 0.00005 0.00031 -2.85103 D10 0.34086 0.00000 0.00030 0.00002 0.00032 0.34118 D11 -3.08231 -0.00000 0.00003 -0.00003 0.00000 -3.08231 D12 0.03415 -0.00000 0.00004 -0.00004 0.00000 0.03415 D13 0.00469 -0.00000 -0.00001 0.00001 -0.00001 0.00468 D14 3.12115 0.00000 -0.00001 -0.00000 -0.00001 3.12114 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.321794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.192 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3948 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5025 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3754 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3238 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2096 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.0641 -DE/DX = -0.0001 ! ! A3 A(3,2,9) 113.6467 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0521 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9375 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.0913 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.904 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5077 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6458 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8311 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.1297 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.5371 -DE/DX = 0.0 ! ! A13 A(2,9,12) 108.8763 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.34 -DE/DX = 0.0 ! ! A15 A(10,9,12) 109.9965 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8971 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -108.0 -DE/DX = -0.0023 ! ! D2 D(9,2,3,4) 75.0513 -DE/DX = -0.0014 ! ! D3 D(1,2,9,10) 5.9902 -DE/DX = 0.0004 ! ! D4 D(1,2,9,11) 128.1743 -DE/DX = 0.0004 ! ! D5 D(1,2,9,12) -114.6893 -DE/DX = 0.0004 ! ! D6 D(3,2,9,10) -177.2721 -DE/DX = -0.0004 ! ! D7 D(3,2,9,11) -55.088 -DE/DX = -0.0004 ! ! D8 D(3,2,9,12) 62.0484 -DE/DX = -0.0004 ! ! D9 D(2,3,4,5) -163.3699 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 19.5299 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.6033 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.9566 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.2686 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.8285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02749232 RMS(Int)= 0.01018166 Iteration 2 RMS(Cart)= 0.00044365 RMS(Int)= 0.01017446 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.01017446 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01017446 Iteration 1 RMS(Cart)= 0.01063827 RMS(Int)= 0.00394020 Iteration 2 RMS(Cart)= 0.00411909 RMS(Int)= 0.00438285 Iteration 3 RMS(Cart)= 0.00159523 RMS(Int)= 0.00475560 Iteration 4 RMS(Cart)= 0.00061788 RMS(Int)= 0.00492261 Iteration 5 RMS(Cart)= 0.00023934 RMS(Int)= 0.00499027 Iteration 6 RMS(Cart)= 0.00009271 RMS(Int)= 0.00501690 Iteration 7 RMS(Cart)= 0.00003591 RMS(Int)= 0.00502728 Iteration 8 RMS(Cart)= 0.00001391 RMS(Int)= 0.00503131 Iteration 9 RMS(Cart)= 0.00000539 RMS(Int)= 0.00503287 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00503347 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00503371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.608268 -1.815759 1.328782 2 6 0 -0.103242 -0.737884 1.263879 3 8 0 1.270623 -0.619033 1.054621 4 6 0 2.066847 -0.326100 2.137306 5 6 0 3.305431 0.119262 1.995560 6 1 0 3.915029 0.284583 2.872127 7 1 0 3.734857 0.301865 1.019266 8 1 0 1.622061 -0.533721 3.105482 9 6 0 -0.813879 0.581842 1.367715 10 1 0 -1.864458 0.423867 1.598332 11 1 0 -0.347828 1.209022 2.130716 12 1 0 -0.715632 1.112056 0.417189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192089 0.000000 3 O 2.244448 1.394783 0.000000 4 C 3.166865 2.375232 1.375496 0.000000 5 C 4.416553 3.590141 2.360273 1.323832 0.000000 6 H 5.220495 4.447292 3.333576 2.080546 1.080421 7 H 4.841783 3.983957 2.630922 2.103951 1.082081 8 H 3.126443 2.531769 2.082502 1.085498 2.119446 9 C 2.406716 1.502486 2.425959 3.116924 4.192480 10 H 2.581975 2.136213 3.348431 4.038329 5.194066 11 H 3.140099 2.145151 2.668173 2.861346 3.814728 12 H 3.068326 2.124661 2.710756 3.573413 4.432363 6 7 8 9 10 6 H 0.000000 7 H 1.861680 0.000000 8 H 2.445768 3.084543 0.000000 9 C 4.971337 4.570646 3.193450 0.000000 10 H 5.919833 5.630499 3.917178 1.087132 0.000000 11 H 4.424504 4.327421 2.804957 1.092121 1.788872 12 H 5.306077 4.563524 3.924322 1.092830 1.785638 11 12 11 H 0.000000 12 H 1.755237 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2242799 2.2449788 1.9233383 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6433050629 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003413 -0.013133 0.009165 Rot= 0.999988 0.004774 -0.000974 0.000567 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556601240 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001200617 0.000248597 -0.003053147 2 6 0.001225709 -0.000342952 0.007824205 3 8 0.000412957 -0.000195503 -0.002204184 4 6 -0.000370507 0.000686342 -0.000119661 5 6 0.000053984 0.000078256 -0.000149280 6 1 -0.000068277 0.000042327 -0.000013475 7 1 0.000008016 -0.000032040 0.000061837 8 1 -0.000176056 -0.000067947 -0.000088226 9 6 -0.000065565 -0.000290217 -0.002152592 10 1 -0.000045805 -0.000035307 -0.000180413 11 1 0.000395923 -0.000429030 0.000010670 12 1 -0.000169762 0.000337475 0.000064266 ------------------------------------------------------------------- Cartesian Forces: Max 0.007824205 RMS 0.001533742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192399 RMS 0.000735056 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00103 0.00269 0.02666 0.03181 0.03750 Eigenvalues --- 0.04707 0.05409 0.05594 0.10375 0.10773 Eigenvalues --- 0.12656 0.13036 0.13708 0.14447 0.16180 Eigenvalues --- 0.18774 0.20939 0.25945 0.33112 0.33534 Eigenvalues --- 0.34174 0.34886 0.34999 0.35699 0.35963 Eigenvalues --- 0.36233 0.41258 0.61658 0.935721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.18177399D-04 EMin= 1.02797557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02276866 RMS(Int)= 0.00027198 Iteration 2 RMS(Cart)= 0.00036318 RMS(Int)= 0.00007462 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007462 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000387 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25272 0.00012 0.00000 -0.00050 -0.00050 2.25222 R2 2.63576 0.00028 0.00000 0.00302 0.00302 2.63878 R3 2.83929 -0.00058 0.00000 -0.00186 -0.00186 2.83743 R4 2.59931 -0.00041 0.00000 0.00009 0.00009 2.59940 R5 2.50168 0.00003 0.00000 0.00011 0.00011 2.50179 R6 2.05129 0.00001 0.00000 0.00006 0.00006 2.05135 R7 2.04170 -0.00004 0.00000 -0.00008 -0.00008 2.04162 R8 2.04484 -0.00006 0.00000 -0.00015 -0.00015 2.04469 R9 2.05438 0.00001 0.00000 0.00007 0.00007 2.05446 R10 2.06381 -0.00007 0.00000 0.00036 0.00036 2.06417 R11 2.06515 0.00009 0.00000 -0.00024 -0.00024 2.06491 A1 2.09730 0.00145 0.00000 0.00544 0.00516 2.10246 A2 2.20194 -0.00031 0.00000 0.00127 0.00100 2.20294 A3 1.98384 -0.00118 0.00000 -0.00730 -0.00757 1.97627 A4 2.06036 -0.00107 0.00000 -0.00658 -0.00658 2.05377 A5 2.12816 0.00006 0.00000 0.00064 0.00064 2.12881 A6 2.00879 -0.00024 0.00000 -0.00153 -0.00153 2.00726 A7 2.14506 0.00019 0.00000 0.00097 0.00097 2.14602 A8 2.08575 -0.00006 0.00000 -0.00028 -0.00028 2.08547 A9 2.12313 0.00005 0.00000 0.00032 0.00032 2.12344 A10 2.07404 0.00000 0.00000 -0.00004 -0.00004 2.07400 A11 1.92207 0.00004 0.00000 0.00218 0.00218 1.92425 A12 1.92929 -0.00095 0.00000 -0.00499 -0.00499 1.92431 A13 1.90025 0.00068 0.00000 0.00084 0.00083 1.90108 A14 1.92585 0.00039 0.00000 0.00100 0.00100 1.92685 A15 1.91973 -0.00021 0.00000 0.00102 0.00101 1.92074 A16 1.86573 0.00006 0.00000 -0.00011 -0.00011 1.86562 D1 -1.78024 -0.00219 0.00000 0.00000 0.00000 -1.78024 D2 1.37605 0.00025 0.00000 0.04080 0.04085 1.41690 D3 0.08396 0.00136 0.00000 0.01014 0.01013 0.09408 D4 2.21654 0.00124 0.00000 0.00954 0.00952 2.22605 D5 -2.02217 0.00117 0.00000 0.00703 0.00701 -2.01516 D6 -3.07337 -0.00124 0.00000 -0.03351 -0.03349 -3.10685 D7 -0.94079 -0.00136 0.00000 -0.03412 -0.03410 -0.97489 D8 1.10369 -0.00143 0.00000 -0.03662 -0.03660 1.06709 D9 -2.85102 0.00010 0.00000 0.01594 0.01594 -2.83508 D10 0.34120 0.00001 0.00000 0.01414 0.01414 0.35534 D11 -3.08231 -0.00010 0.00000 -0.00254 -0.00254 -3.08485 D12 0.03415 -0.00007 0.00000 -0.00241 -0.00241 0.03174 D13 0.00468 -0.00001 0.00000 -0.00068 -0.00068 0.00401 D14 3.12114 0.00002 0.00000 -0.00055 -0.00055 3.12059 Item Value Threshold Converged? Maximum Force 0.001640 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.076141 0.001800 NO RMS Displacement 0.022753 0.001200 NO Predicted change in Energy=-1.097482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.616568 -1.813566 1.346371 2 6 0 -0.106436 -0.738051 1.287406 3 8 0 1.265770 -0.616966 1.058776 4 6 0 2.071243 -0.338995 2.138623 5 6 0 3.302313 0.125902 1.993632 6 1 0 3.918716 0.280594 2.867325 7 1 0 3.719102 0.335198 1.017308 8 1 0 1.638868 -0.574013 3.106194 9 6 0 -0.813345 0.584503 1.362472 10 1 0 -1.868870 0.435431 1.575978 11 1 0 -0.355429 1.215135 2.127820 12 1 0 -0.693822 1.104829 0.409071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191823 0.000000 3 O 2.248946 1.396382 0.000000 4 C 3.166441 2.371940 1.375545 0.000000 5 C 4.420194 3.586745 2.360788 1.323891 0.000000 6 H 5.221839 4.442480 3.333855 2.080398 1.080380 7 H 4.850103 3.982406 2.631952 2.104120 1.082001 8 H 3.117765 2.526061 2.081578 1.085530 2.120077 9 C 2.406182 1.501501 2.420429 3.126676 4.188953 10 H 2.584370 2.136939 3.346790 4.054725 5.197248 11 H 3.138771 2.140848 2.669781 2.881696 3.818837 12 H 3.066191 2.124313 2.688251 3.566730 4.408881 6 7 8 9 10 6 H 0.000000 7 H 1.861556 0.000000 8 H 2.446450 3.085041 0.000000 9 C 4.974872 4.552402 3.224295 0.000000 10 H 5.931923 5.616724 3.957874 1.087171 0.000000 11 H 4.437179 4.313853 2.852278 1.092310 1.789685 12 H 5.291303 4.520640 3.941374 1.092702 1.786199 11 12 11 H 0.000000 12 H 1.755214 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2279353 2.2445121 1.9228288 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6284476826 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.007748 -0.011906 0.008615 Rot= 0.999996 0.002529 -0.000830 0.000746 Ang= 0.32 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556711233 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000122350 0.000035757 -0.000760747 2 6 0.000139878 0.000254454 0.001021508 3 8 0.000036030 -0.000910012 -0.000141091 4 6 -0.000031172 0.000626925 -0.000099207 5 6 -0.000014062 -0.000005347 -0.000003979 6 1 0.000000042 -0.000002795 -0.000001911 7 1 -0.000000131 0.000003940 -0.000001079 8 1 0.000008208 -0.000001288 -0.000003401 9 6 -0.000025654 -0.000009467 -0.000014487 10 1 0.000008445 -0.000002811 0.000000664 11 1 -0.000006797 0.000008670 0.000000636 12 1 0.000007564 0.000001975 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021508 RMS 0.000287592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900427 RMS 0.000180841 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-04 DEPred=-1.10D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 1.8155D+00 2.3582D-01 Trust test= 1.00D+00 RLast= 7.86D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00269 0.02666 0.03182 0.03716 Eigenvalues --- 0.04704 0.05408 0.05596 0.10375 0.10773 Eigenvalues --- 0.12654 0.13049 0.13712 0.14418 0.16331 Eigenvalues --- 0.18772 0.20939 0.25946 0.33121 0.33527 Eigenvalues --- 0.34148 0.34891 0.34995 0.35699 0.35960 Eigenvalues --- 0.36216 0.41282 0.61657 0.935761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55291824D-07 EMin= 1.02850399D-03 Quartic linear search produced a step of 0.00623. Iteration 1 RMS(Cart)= 0.00173556 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25222 -0.00002 -0.00000 0.00001 0.00001 2.25223 R2 2.63878 0.00002 0.00002 -0.00007 -0.00006 2.63872 R3 2.83743 0.00001 -0.00001 0.00000 -0.00001 2.83742 R4 2.59940 0.00002 0.00000 0.00003 0.00003 2.59943 R5 2.50179 -0.00001 0.00000 -0.00002 -0.00002 2.50177 R6 2.05135 -0.00001 0.00000 -0.00002 -0.00002 2.05134 R7 2.04162 -0.00000 -0.00000 0.00000 0.00000 2.04162 R8 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R9 2.05446 -0.00001 0.00000 -0.00003 -0.00003 2.05443 R10 2.06417 0.00000 0.00000 0.00004 0.00004 2.06421 R11 2.06491 -0.00000 -0.00000 -0.00002 -0.00003 2.06488 A1 2.10246 0.00000 0.00003 -0.00006 -0.00003 2.10243 A2 2.20294 -0.00005 0.00001 -0.00008 -0.00007 2.20287 A3 1.97627 0.00003 -0.00005 0.00013 0.00008 1.97635 A4 2.05377 0.00012 -0.00004 0.00068 0.00064 2.05441 A5 2.12881 -0.00002 0.00000 -0.00011 -0.00011 2.12869 A6 2.00726 0.00002 -0.00001 0.00002 0.00001 2.00727 A7 2.14602 0.00000 0.00001 0.00009 0.00009 2.14612 A8 2.08547 0.00000 -0.00000 0.00001 0.00001 2.08549 A9 2.12344 -0.00000 0.00000 -0.00002 -0.00001 2.12343 A10 2.07400 -0.00000 -0.00000 0.00000 0.00000 2.07400 A11 1.92425 -0.00001 0.00001 -0.00008 -0.00007 1.92418 A12 1.92431 0.00002 -0.00003 0.00002 -0.00002 1.92429 A13 1.90108 -0.00000 0.00001 0.00008 0.00009 1.90117 A14 1.92685 -0.00000 0.00001 -0.00013 -0.00012 1.92672 A15 1.92074 0.00001 0.00001 0.00016 0.00017 1.92091 A16 1.86562 -0.00001 -0.00000 -0.00004 -0.00005 1.86558 D1 -1.78024 -0.00090 0.00000 0.00000 0.00000 -1.78024 D2 1.41690 -0.00055 0.00025 0.00012 0.00038 1.41727 D3 0.09408 0.00019 0.00006 -0.00144 -0.00138 0.09271 D4 2.22605 0.00019 0.00006 -0.00165 -0.00159 2.22446 D5 -2.01516 0.00018 0.00004 -0.00164 -0.00160 -2.01676 D6 -3.10685 -0.00019 -0.00021 -0.00157 -0.00178 -3.10863 D7 -0.97489 -0.00019 -0.00021 -0.00178 -0.00199 -0.97687 D8 1.06709 -0.00019 -0.00023 -0.00177 -0.00200 1.06509 D9 -2.83508 0.00001 0.00010 0.00205 0.00215 -2.83294 D10 0.35534 0.00001 0.00009 0.00230 0.00238 0.35772 D11 -3.08485 0.00000 -0.00002 0.00033 0.00032 -3.08453 D12 0.03174 0.00000 -0.00002 0.00030 0.00029 0.03202 D13 0.00401 0.00000 -0.00000 0.00006 0.00006 0.00406 D14 3.12059 0.00000 -0.00000 0.00003 0.00003 3.12062 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004472 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-7.993801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.617458 -1.813379 1.347415 2 6 0 -0.106788 -0.738133 1.288131 3 8 0 1.265499 -0.617849 1.059747 4 6 0 2.071600 -0.339865 2.139140 5 6 0 3.302025 0.126445 1.993326 6 1 0 3.919207 0.280868 2.866518 7 1 0 3.717557 0.337153 1.016769 8 1 0 1.640396 -0.576311 3.106876 9 6 0 -0.813219 0.584738 1.362024 10 1 0 -1.869172 0.436066 1.573611 11 1 0 -0.356510 1.215018 2.128414 12 1 0 -0.691595 1.105250 0.409006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191827 0.000000 3 O 2.248904 1.396353 0.000000 4 C 3.166875 2.372384 1.375559 0.000000 5 C 4.420686 3.586754 2.360717 1.323878 0.000000 6 H 5.222534 4.442781 3.333808 2.080394 1.080381 7 H 4.850409 3.981896 2.631818 2.104102 1.082002 8 H 3.118324 2.527187 2.081589 1.085522 2.120111 9 C 2.406138 1.501496 2.420466 3.127455 4.188533 10 H 2.584174 2.136876 3.346784 4.056054 5.197433 11 H 3.138349 2.140848 2.670649 2.883313 3.819440 12 H 3.066676 2.124363 2.687518 3.566085 4.406488 6 7 8 9 10 6 H 0.000000 7 H 1.861558 0.000000 8 H 2.446530 3.085055 0.000000 9 C 4.975107 4.550651 3.226882 0.000000 10 H 5.933045 5.615283 3.961424 1.087157 0.000000 11 H 4.438377 4.313285 2.855501 1.092332 1.789614 12 H 5.289467 4.516633 3.942630 1.092689 1.786282 11 12 11 H 0.000000 12 H 1.755191 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2280274 2.2443529 1.9225924 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6230051983 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000335 -0.001311 0.000378 Rot= 1.000000 0.000227 -0.000016 0.000080 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556711315 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000123008 0.000025600 -0.000739456 2 6 0.000147664 0.000249564 0.001004546 3 8 0.000052215 -0.000892784 -0.000158366 4 6 -0.000069695 0.000616139 -0.000111305 5 6 -0.000002601 -0.000000273 0.000002723 6 1 0.000001004 -0.000000840 -0.000001035 7 1 0.000000433 0.000001130 -0.000000225 8 1 -0.000001066 -0.000000172 0.000000382 9 6 -0.000004968 0.000000757 0.000004724 10 1 0.000000295 -0.000000374 0.000000093 11 1 -0.000001304 0.000001176 -0.000001717 12 1 0.000001031 0.000000076 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004546 RMS 0.000282725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890041 RMS 0.000177502 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-08 DEPred=-7.99D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.40D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00109 0.00273 0.02663 0.03182 0.03636 Eigenvalues --- 0.04691 0.05420 0.05595 0.10364 0.10771 Eigenvalues --- 0.12636 0.13004 0.13694 0.14391 0.15442 Eigenvalues --- 0.18784 0.20997 0.25949 0.32996 0.33509 Eigenvalues --- 0.34067 0.34897 0.34987 0.35698 0.35939 Eigenvalues --- 0.36213 0.41223 0.61645 0.934731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.26334020D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83568 0.16432 Iteration 1 RMS(Cart)= 0.00021105 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25223 -0.00001 -0.00000 -0.00000 -0.00000 2.25222 R2 2.63872 0.00000 0.00001 -0.00002 -0.00001 2.63871 R3 2.83742 0.00000 0.00000 0.00001 0.00001 2.83743 R4 2.59943 -0.00000 -0.00000 -0.00001 -0.00001 2.59942 R5 2.50177 -0.00000 0.00000 -0.00001 -0.00000 2.50177 R6 2.05134 0.00000 0.00000 -0.00000 0.00000 2.05134 R7 2.04162 -0.00000 -0.00000 -0.00000 -0.00000 2.04162 R8 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R9 2.05443 -0.00000 0.00000 -0.00001 -0.00000 2.05443 R10 2.06421 -0.00000 -0.00001 -0.00000 -0.00001 2.06420 R11 2.06488 0.00000 0.00000 0.00000 0.00001 2.06489 A1 2.10243 0.00001 0.00000 -0.00001 -0.00000 2.10243 A2 2.20287 -0.00003 0.00001 -0.00004 -0.00003 2.20283 A3 1.97635 0.00000 -0.00001 0.00004 0.00003 1.97638 A4 2.05441 0.00001 -0.00010 0.00016 0.00005 2.05446 A5 2.12869 -0.00000 0.00002 -0.00003 -0.00001 2.12869 A6 2.00727 -0.00000 -0.00000 0.00000 0.00000 2.00727 A7 2.14612 0.00000 -0.00002 0.00002 0.00001 2.14612 A8 2.08549 0.00000 -0.00000 0.00002 0.00001 2.08550 A9 2.12343 -0.00000 0.00000 -0.00001 -0.00000 2.12342 A10 2.07400 -0.00000 -0.00000 -0.00001 -0.00001 2.07400 A11 1.92418 -0.00000 0.00001 -0.00002 -0.00001 1.92417 A12 1.92429 0.00000 0.00000 0.00006 0.00007 1.92436 A13 1.90117 -0.00000 -0.00001 -0.00004 -0.00006 1.90112 A14 1.92672 -0.00000 0.00002 0.00001 0.00003 1.92675 A15 1.92091 0.00000 -0.00003 0.00000 -0.00003 1.92088 A16 1.86558 -0.00000 0.00001 -0.00001 -0.00001 1.86557 D1 -1.78024 -0.00089 -0.00000 0.00000 0.00000 -1.78024 D2 1.41727 -0.00056 -0.00006 0.00013 0.00007 1.41734 D3 0.09271 0.00018 0.00023 0.00019 0.00042 0.09313 D4 2.22446 0.00018 0.00026 0.00023 0.00049 2.22495 D5 -2.01676 0.00018 0.00026 0.00023 0.00049 -2.01627 D6 -3.10863 -0.00018 0.00029 0.00006 0.00035 -3.10828 D7 -0.97687 -0.00017 0.00033 0.00010 0.00042 -0.97645 D8 1.06509 -0.00018 0.00033 0.00009 0.00042 1.06551 D9 -2.83294 -0.00000 -0.00035 0.00027 -0.00008 -2.83302 D10 0.35772 -0.00000 -0.00039 0.00029 -0.00010 0.35762 D11 -3.08453 0.00000 -0.00005 0.00006 0.00001 -3.08452 D12 0.03202 0.00000 -0.00005 0.00005 -0.00000 0.03202 D13 0.00406 0.00000 -0.00001 0.00004 0.00003 0.00409 D14 3.12062 0.00000 -0.00000 0.00002 0.00002 3.12064 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.202945D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3964 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5015 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3756 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4604 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.2149 -DE/DX = 0.0 ! ! A3 A(3,2,9) 113.2368 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.7091 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9652 -DE/DX = 0.0 ! ! A6 A(3,4,8) 115.0082 -DE/DX = 0.0 ! ! A7 A(5,4,8) 122.9634 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4895 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6636 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8317 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.2474 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.2537 -DE/DX = 0.0 ! ! A13 A(2,9,12) 108.9292 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.3932 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.0599 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8896 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -102.0 -DE/DX = -0.0009 ! ! D2 D(9,2,3,4) 81.2037 -DE/DX = -0.0006 ! ! D3 D(1,2,9,10) 5.3118 -DE/DX = 0.0002 ! ! D4 D(1,2,9,11) 127.4523 -DE/DX = 0.0002 ! ! D5 D(1,2,9,12) -115.5519 -DE/DX = 0.0002 ! ! D6 D(3,2,9,10) -178.1114 -DE/DX = -0.0002 ! ! D7 D(3,2,9,11) -55.9708 -DE/DX = -0.0002 ! ! D8 D(3,2,9,12) 61.025 -DE/DX = -0.0002 ! ! D9 D(2,3,4,5) -162.3153 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 20.4959 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.7306 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.8349 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.2328 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.7982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02751737 RMS(Int)= 0.01017975 Iteration 2 RMS(Cart)= 0.00044442 RMS(Int)= 0.01017263 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.01017263 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01017263 Iteration 1 RMS(Cart)= 0.01064007 RMS(Int)= 0.00393832 Iteration 2 RMS(Cart)= 0.00411790 RMS(Int)= 0.00438074 Iteration 3 RMS(Cart)= 0.00159426 RMS(Int)= 0.00475316 Iteration 4 RMS(Cart)= 0.00061734 RMS(Int)= 0.00491998 Iteration 5 RMS(Cart)= 0.00023907 RMS(Int)= 0.00498754 Iteration 6 RMS(Cart)= 0.00009258 RMS(Int)= 0.00501413 Iteration 7 RMS(Cart)= 0.00003586 RMS(Int)= 0.00502448 Iteration 8 RMS(Cart)= 0.00001389 RMS(Int)= 0.00502851 Iteration 9 RMS(Cart)= 0.00000538 RMS(Int)= 0.00503006 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00503067 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00503090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.590676 -1.802039 1.406968 2 6 0 -0.103542 -0.720533 1.289696 3 8 0 1.266001 -0.583922 1.054120 4 6 0 2.081853 -0.356027 2.137985 5 6 0 3.309217 0.121534 2.003143 6 1 0 3.934547 0.235384 2.876833 7 1 0 3.714317 0.381353 1.033974 8 1 0 1.661064 -0.641169 3.097234 9 6 0 -0.829520 0.592642 1.345323 10 1 0 -1.878049 0.433010 1.584223 11 1 0 -0.366342 1.249835 2.084807 12 1 0 -0.737329 1.089933 0.376671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191935 0.000000 3 O 2.248458 1.396355 0.000000 4 C 3.125340 2.372427 1.375614 0.000000 5 C 4.389160 3.586782 2.360729 1.323884 0.000000 6 H 5.175832 4.442853 3.333868 2.080417 1.080432 7 H 4.841414 3.981908 2.631807 2.104165 1.082082 8 H 3.045481 2.527316 2.081746 1.085600 2.120179 9 C 2.407352 1.501521 2.420808 3.162971 4.217086 10 H 2.585381 2.136887 3.346672 4.075544 5.213467 11 H 3.134282 2.140938 2.662616 2.928358 3.845707 12 H 3.073519 2.124403 2.697047 3.625027 4.467409 6 7 8 9 10 6 H 0.000000 7 H 1.861703 0.000000 8 H 2.446558 3.085198 0.000000 9 C 5.016920 4.559390 3.285497 0.000000 10 H 5.957866 5.619608 3.996046 1.087184 0.000000 11 H 4.489328 4.302358 2.951488 1.092371 1.789705 12 H 5.367261 4.555358 4.018765 1.092741 1.786329 11 12 11 H 0.000000 12 H 1.755257 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1840822 2.2469269 1.9259061 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6114093545 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.35D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003570 -0.012117 0.010179 Rot= 0.999988 0.004779 -0.001042 0.000596 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556579236 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001071371 0.000033007 -0.001793918 2 6 0.001358500 -0.000466726 0.006149993 3 8 -0.000007228 0.001338716 -0.001969077 4 6 -0.000135571 -0.000446367 0.000191167 5 6 0.000004840 0.000066917 -0.000203007 6 1 -0.000080336 0.000066544 -0.000004732 7 1 0.000021123 -0.000044431 0.000056183 8 1 -0.000171612 -0.000071634 -0.000126770 9 6 -0.000041727 -0.000328355 -0.002163087 10 1 -0.000034368 -0.000063223 -0.000191352 11 1 0.000339681 -0.000430273 0.000006832 12 1 -0.000181933 0.000345824 0.000047767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149993 RMS 0.001242479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397167 RMS 0.000601544 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00109 0.00273 0.02663 0.03182 0.03638 Eigenvalues --- 0.04691 0.05420 0.05595 0.10364 0.10771 Eigenvalues --- 0.12636 0.12999 0.13691 0.14396 0.15442 Eigenvalues --- 0.18788 0.20996 0.25954 0.33007 0.33513 Eigenvalues --- 0.34082 0.34899 0.34991 0.35698 0.35941 Eigenvalues --- 0.36223 0.41228 0.61645 0.934731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.32616302D-04 EMin= 1.08654981D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02376510 RMS(Int)= 0.00029312 Iteration 2 RMS(Cart)= 0.00038254 RMS(Int)= 0.00008464 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008464 Iteration 1 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000526 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25243 0.00023 0.00000 -0.00027 -0.00027 2.25216 R2 2.63873 0.00007 0.00000 0.00183 0.00183 2.64056 R3 2.83746 -0.00054 0.00000 -0.00151 -0.00151 2.83595 R4 2.59953 -0.00035 0.00000 0.00019 0.00019 2.59973 R5 2.50178 -0.00000 0.00000 -0.00001 -0.00001 2.50176 R6 2.05149 -0.00003 0.00000 -0.00007 -0.00007 2.05142 R7 2.04172 -0.00004 0.00000 -0.00009 -0.00009 2.04163 R8 2.04484 -0.00005 0.00000 -0.00012 -0.00012 2.04472 R9 2.05448 0.00000 0.00000 0.00003 0.00003 2.05451 R10 2.06428 -0.00011 0.00000 0.00019 0.00019 2.06448 R11 2.06498 0.00010 0.00000 -0.00020 -0.00020 2.06478 A1 2.10159 0.00140 0.00000 0.00537 0.00506 2.10664 A2 2.20470 -0.00032 0.00000 0.00039 0.00008 2.20478 A3 1.97675 -0.00112 0.00000 -0.00650 -0.00681 1.96994 A4 2.05440 -0.00090 0.00000 -0.00439 -0.00439 2.05001 A5 2.12863 -0.00003 0.00000 -0.00008 -0.00008 2.12855 A6 2.00734 -0.00021 0.00000 -0.00149 -0.00149 2.00585 A7 2.14611 0.00024 0.00000 0.00166 0.00166 2.14777 A8 2.08544 -0.00006 0.00000 -0.00006 -0.00006 2.08539 A9 2.12341 0.00006 0.00000 0.00025 0.00025 2.12367 A10 2.07406 0.00000 0.00000 -0.00019 -0.00019 2.07387 A11 1.92414 -0.00001 0.00000 0.00148 0.00148 1.92561 A12 1.92434 -0.00088 0.00000 -0.00378 -0.00378 1.92057 A13 1.90114 0.00070 0.00000 0.00054 0.00054 1.90168 A14 1.92678 0.00037 0.00000 0.00076 0.00076 1.92755 A15 1.92088 -0.00022 0.00000 0.00098 0.00098 1.92186 A16 1.86556 0.00005 0.00000 -0.00005 -0.00005 1.86552 D1 -1.67552 -0.00063 0.00000 0.00000 0.00000 -1.67552 D2 1.48347 0.00132 0.00000 0.04333 0.04340 1.52687 D3 0.07252 0.00108 0.00000 0.00994 0.00992 0.08244 D4 2.20436 0.00095 0.00000 0.00937 0.00934 2.21370 D5 -2.03686 0.00091 0.00000 0.00747 0.00744 -2.02942 D6 -3.08768 -0.00099 0.00000 -0.03638 -0.03635 -3.12404 D7 -0.95585 -0.00112 0.00000 -0.03696 -0.03693 -0.99278 D8 1.08611 -0.00116 0.00000 -0.03886 -0.03883 1.04729 D9 -2.83301 0.00011 0.00000 0.01584 0.01584 -2.81717 D10 0.35763 0.00001 0.00000 0.01378 0.01378 0.37142 D11 -3.08452 -0.00013 0.00000 -0.00300 -0.00300 -3.08752 D12 0.03202 -0.00009 0.00000 -0.00264 -0.00264 0.02939 D13 0.00409 -0.00003 0.00000 -0.00087 -0.00087 0.00322 D14 3.12064 0.00001 0.00000 -0.00051 -0.00051 3.12013 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.075053 0.001800 NO RMS Displacement 0.023756 0.001200 NO Predicted change in Energy=-1.172023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.598409 -1.798208 1.424719 2 6 0 -0.106290 -0.718314 1.315117 3 8 0 1.260766 -0.579707 1.061225 4 6 0 2.088075 -0.368729 2.139948 5 6 0 3.307952 0.126529 2.001141 6 1 0 3.942266 0.228973 2.869689 7 1 0 3.698348 0.412576 1.033393 8 1 0 1.681023 -0.680886 3.096668 9 6 0 -0.831069 0.595556 1.339771 10 1 0 -1.885045 0.441488 1.557489 11 1 0 -0.380768 1.257625 2.083001 12 1 0 -0.715306 1.083097 0.368816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191791 0.000000 3 O 2.252422 1.397324 0.000000 4 C 3.126046 2.370189 1.375716 0.000000 5 C 4.392782 3.583496 2.360759 1.323876 0.000000 6 H 5.178333 4.439015 3.333908 2.080335 1.080382 7 H 4.847971 3.979139 2.631958 2.104253 1.082020 8 H 3.039676 2.523849 2.080836 1.085562 2.121084 9 C 2.406544 1.500722 2.415493 3.176717 4.217689 10 H 2.586368 2.137253 3.344435 4.096510 5.221422 11 H 3.133499 2.137596 2.667292 2.956933 3.859111 12 H 3.070914 2.124021 2.673800 3.619897 4.445910 6 7 8 9 10 6 H 0.000000 7 H 1.861502 0.000000 8 H 2.447975 3.085832 0.000000 9 C 5.025909 4.543453 3.320633 0.000000 10 H 5.977005 5.608011 4.042974 1.087200 0.000000 11 H 4.512829 4.295925 3.006048 1.092473 1.790277 12 H 5.355079 4.513491 4.036732 1.092634 1.786867 11 12 11 H 0.000000 12 H 1.755223 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1937983 2.2454126 1.9233402 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5779530933 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.007372 -0.010297 0.010152 Rot= 0.999996 0.002518 -0.000863 0.000850 Ang= 0.32 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556696750 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000070217 -0.000069940 0.000620546 2 6 -0.000106935 -0.000174795 -0.000857642 3 8 -0.000123681 0.000770761 0.000164629 4 6 0.000120313 -0.000500564 0.000119502 5 6 0.000013904 -0.000008251 -0.000027936 6 1 -0.000011587 0.000004080 0.000015057 7 1 -0.000004635 -0.000004057 0.000006410 8 1 0.000018184 -0.000005553 -0.000013368 9 6 0.000030913 -0.000016349 -0.000054533 10 1 0.000002946 -0.000002271 -0.000000718 11 1 -0.000003180 0.000000033 0.000014651 12 1 -0.000006460 0.000006907 0.000013402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857642 RMS 0.000241234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744604 RMS 0.000150715 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-04 DEPred=-1.17D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 1.8155D+00 2.4913D-01 Trust test= 1.00D+00 RLast= 8.30D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00273 0.02663 0.03183 0.03631 Eigenvalues --- 0.04690 0.05414 0.05598 0.10364 0.10770 Eigenvalues --- 0.12636 0.13009 0.13680 0.14361 0.15516 Eigenvalues --- 0.18786 0.20996 0.25950 0.32962 0.33502 Eigenvalues --- 0.34097 0.34907 0.34978 0.35698 0.35939 Eigenvalues --- 0.36212 0.41255 0.61646 0.934531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.13841544D-07 EMin= 1.08529306D-03 Quartic linear search produced a step of 0.00812. Iteration 1 RMS(Cart)= 0.00223299 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25216 0.00009 -0.00000 0.00011 0.00011 2.25227 R2 2.64056 -0.00001 0.00001 -0.00015 -0.00013 2.64043 R3 2.83595 -0.00002 -0.00001 -0.00008 -0.00009 2.83587 R4 2.59973 0.00008 0.00000 0.00017 0.00017 2.59990 R5 2.50176 -0.00000 -0.00000 -0.00002 -0.00002 2.50175 R6 2.05142 -0.00002 -0.00000 -0.00005 -0.00005 2.05137 R7 2.04163 0.00001 -0.00000 0.00002 0.00002 2.04165 R8 2.04472 -0.00001 -0.00000 -0.00003 -0.00003 2.04469 R9 2.05451 -0.00000 0.00000 -0.00001 -0.00001 2.05450 R10 2.06448 0.00001 0.00000 0.00008 0.00008 2.06456 R11 2.06478 -0.00001 -0.00000 -0.00008 -0.00008 2.06470 A1 2.10664 0.00000 0.00004 0.00001 0.00005 2.10669 A2 2.20478 0.00003 0.00000 0.00003 0.00003 2.20481 A3 1.96994 -0.00002 -0.00006 -0.00003 -0.00009 1.96986 A4 2.05001 0.00009 -0.00004 0.00056 0.00052 2.05053 A5 2.12855 -0.00000 -0.00000 -0.00004 -0.00004 2.12851 A6 2.00585 0.00001 -0.00001 0.00001 -0.00001 2.00584 A7 2.14777 -0.00001 0.00001 0.00002 0.00003 2.14781 A8 2.08539 -0.00002 -0.00000 -0.00014 -0.00014 2.08525 A9 2.12367 0.00001 0.00000 0.00005 0.00006 2.12372 A10 2.07387 0.00001 -0.00000 0.00009 0.00009 2.07396 A11 1.92561 -0.00001 0.00001 -0.00009 -0.00008 1.92553 A12 1.92057 -0.00000 -0.00003 -0.00029 -0.00032 1.92025 A13 1.90168 0.00002 0.00000 0.00047 0.00048 1.90216 A14 1.92755 -0.00000 0.00001 -0.00032 -0.00031 1.92723 A15 1.92186 -0.00000 0.00001 0.00024 0.00025 1.92211 A16 1.86552 -0.00000 -0.00000 0.00000 0.00000 1.86552 D1 -1.67552 0.00074 0.00000 0.00000 0.00000 -1.67552 D2 1.52687 0.00048 0.00035 -0.00027 0.00008 1.52695 D3 0.08244 -0.00014 0.00008 -0.00376 -0.00368 0.07876 D4 2.21370 -0.00015 0.00008 -0.00441 -0.00434 2.20936 D5 -2.02942 -0.00014 0.00006 -0.00430 -0.00424 -2.03366 D6 -3.12404 0.00014 -0.00030 -0.00347 -0.00376 -3.12780 D7 -0.99278 0.00013 -0.00030 -0.00412 -0.00442 -0.99720 D8 1.04729 0.00014 -0.00032 -0.00401 -0.00432 1.04296 D9 -2.81717 0.00000 0.00013 0.00072 0.00084 -2.81632 D10 0.37142 0.00001 0.00011 0.00103 0.00114 0.37256 D11 -3.08752 -0.00001 -0.00002 -0.00004 -0.00006 -3.08758 D12 0.02939 0.00000 -0.00002 0.00018 0.00016 0.02955 D13 0.00322 -0.00001 -0.00001 -0.00038 -0.00039 0.00284 D14 3.12013 -0.00000 -0.00000 -0.00016 -0.00016 3.11997 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007538 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-1.189976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.599142 -1.798234 1.426131 2 6 0 -0.106671 -0.718507 1.315829 3 8 0 1.260360 -0.580419 1.061907 4 6 0 2.088307 -0.368913 2.140153 5 6 0 3.307908 0.126748 2.000446 6 1 0 3.942624 0.229607 2.868664 7 1 0 3.697565 0.412873 1.032441 8 1 0 1.682072 -0.681283 3.097121 9 6 0 -0.831005 0.595573 1.339467 10 1 0 -1.885743 0.441591 1.553500 11 1 0 -0.383114 1.256208 2.085491 12 1 0 -0.711620 1.084756 0.369826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191850 0.000000 3 O 2.252439 1.397254 0.000000 4 C 3.126527 2.370581 1.375807 0.000000 5 C 4.393226 3.583644 2.360804 1.323867 0.000000 6 H 5.178869 4.439257 3.333925 2.080251 1.080392 7 H 4.848266 3.979012 2.632008 2.104263 1.082005 8 H 3.040349 2.524676 2.080892 1.085537 2.121073 9 C 2.406571 1.500675 2.415328 3.177061 4.217498 10 H 2.586191 2.137151 3.344269 4.098067 5.222346 11 H 3.132258 2.137358 2.668695 2.958365 3.860900 12 H 3.072469 2.124298 2.672170 3.617568 4.442218 6 7 8 9 10 6 H 0.000000 7 H 1.861547 0.000000 8 H 2.447858 3.085821 0.000000 9 C 5.025923 4.542641 3.321937 0.000000 10 H 5.978667 5.607643 4.046346 1.087195 0.000000 11 H 4.514341 4.297914 3.007034 1.092518 1.790115 12 H 5.351397 4.509034 4.035689 1.092592 1.786984 11 12 11 H 0.000000 12 H 1.755226 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1939171 2.2452442 1.9231225 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5724729696 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000639 -0.001592 0.000390 Rot= 1.000000 0.000262 -0.000064 0.000061 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556696861 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000108056 0.000005907 0.000626019 2 6 -0.000126461 -0.000249616 -0.000877703 3 8 -0.000050136 0.000777540 0.000192303 4 6 0.000071487 -0.000528552 0.000062214 5 6 0.000003830 -0.000001344 -0.000003725 6 1 -0.000003897 0.000000590 0.000003020 7 1 -0.000000301 -0.000001260 0.000000370 8 1 0.000000650 -0.000001109 -0.000001227 9 6 0.000000011 -0.000002177 -0.000010078 10 1 -0.000002123 0.000003031 0.000002489 11 1 0.000000049 0.000000237 0.000002912 12 1 -0.000001164 -0.000003246 0.000003405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877703 RMS 0.000246357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758339 RMS 0.000151220 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-07 DEPred=-1.19D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.03D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00126 0.00281 0.02632 0.03183 0.03592 Eigenvalues --- 0.04697 0.05368 0.05595 0.10363 0.10700 Eigenvalues --- 0.12563 0.12981 0.13550 0.14229 0.15188 Eigenvalues --- 0.18853 0.21025 0.25952 0.32884 0.33414 Eigenvalues --- 0.33962 0.34919 0.34950 0.35695 0.35944 Eigenvalues --- 0.36206 0.40655 0.61634 0.926221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.48770407D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85754 0.14246 Iteration 1 RMS(Cart)= 0.00033854 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25227 0.00001 -0.00002 0.00003 0.00001 2.25228 R2 2.64043 0.00000 0.00002 -0.00004 -0.00002 2.64041 R3 2.83587 -0.00000 0.00001 -0.00002 -0.00000 2.83586 R4 2.59990 0.00001 -0.00002 0.00004 0.00002 2.59992 R5 2.50175 -0.00000 0.00000 -0.00000 -0.00000 2.50174 R6 2.05137 -0.00000 0.00001 -0.00001 -0.00001 2.05136 R7 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R8 2.04469 -0.00000 0.00000 -0.00001 -0.00000 2.04469 R9 2.05450 0.00000 0.00000 0.00000 0.00001 2.05451 R10 2.06456 0.00000 -0.00001 0.00001 0.00000 2.06456 R11 2.06470 -0.00000 0.00001 -0.00002 -0.00001 2.06469 A1 2.10669 -0.00001 -0.00001 0.00002 0.00001 2.10670 A2 2.20481 0.00002 -0.00000 -0.00003 -0.00003 2.20478 A3 1.96986 0.00001 0.00001 0.00000 0.00001 1.96987 A4 2.05053 0.00001 -0.00007 0.00013 0.00006 2.05059 A5 2.12851 0.00000 0.00001 -0.00001 -0.00001 2.12850 A6 2.00584 -0.00000 0.00000 0.00001 0.00001 2.00585 A7 2.14781 -0.00000 -0.00000 0.00000 -0.00000 2.14780 A8 2.08525 -0.00000 0.00002 -0.00006 -0.00004 2.08521 A9 2.12372 0.00000 -0.00001 0.00002 0.00002 2.12374 A10 2.07396 0.00000 -0.00001 0.00004 0.00003 2.07399 A11 1.92553 0.00000 0.00001 0.00001 0.00002 1.92555 A12 1.92025 -0.00000 0.00005 -0.00001 0.00004 1.92028 A13 1.90216 -0.00000 -0.00007 0.00003 -0.00004 1.90212 A14 1.92723 -0.00000 0.00004 -0.00005 -0.00000 1.92723 A15 1.92211 -0.00000 -0.00004 0.00000 -0.00003 1.92208 A16 1.86552 0.00000 -0.00000 0.00002 0.00002 1.86554 D1 -1.67552 0.00076 -0.00000 0.00000 0.00000 -1.67552 D2 1.52695 0.00048 -0.00001 0.00010 0.00008 1.52703 D3 0.07876 -0.00015 0.00052 0.00007 0.00059 0.07935 D4 2.20936 -0.00015 0.00062 0.00001 0.00063 2.20999 D5 -2.03366 -0.00015 0.00060 0.00004 0.00065 -2.03301 D6 -3.12780 0.00015 0.00054 -0.00003 0.00050 -3.12730 D7 -0.99720 0.00015 0.00063 -0.00009 0.00054 -0.99666 D8 1.04296 0.00015 0.00062 -0.00006 0.00056 1.04352 D9 -2.81632 -0.00000 -0.00012 -0.00027 -0.00039 -2.81672 D10 0.37256 -0.00000 -0.00016 -0.00025 -0.00042 0.37215 D11 -3.08758 -0.00000 0.00001 -0.00012 -0.00011 -3.08768 D12 0.02955 -0.00000 -0.00002 -0.00003 -0.00005 0.02950 D13 0.00284 -0.00000 0.00006 -0.00014 -0.00009 0.00275 D14 3.11997 -0.00000 0.00002 -0.00005 -0.00003 3.11994 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-3.416712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5007 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3758 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7045 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.3264 -DE/DX = 0.0 ! ! A3 A(3,2,9) 112.8646 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.4866 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9546 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.9264 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.0602 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4759 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6804 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8293 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3248 -DE/DX = 0.0 ! ! A12 A(2,9,11) 110.022 -DE/DX = 0.0 ! ! A13 A(2,9,12) 108.9859 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4223 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.1288 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8864 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -96.0 -DE/DX = 0.0008 ! ! D2 D(9,2,3,4) 87.4878 -DE/DX = 0.0005 ! ! D3 D(1,2,9,10) 4.5128 -DE/DX = -0.0001 ! ! D4 D(1,2,9,11) 126.5871 -DE/DX = -0.0001 ! ! D5 D(1,2,9,12) -116.5202 -DE/DX = -0.0001 ! ! D6 D(3,2,9,10) -179.2097 -DE/DX = 0.0002 ! ! D7 D(3,2,9,11) -57.1354 -DE/DX = 0.0001 ! ! D8 D(3,2,9,12) 59.7572 -DE/DX = 0.0001 ! ! D9 D(2,3,4,5) -161.3635 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 21.3463 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.9051 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.6932 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.1626 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.7608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02749834 RMS(Int)= 0.01017666 Iteration 2 RMS(Cart)= 0.00044617 RMS(Int)= 0.01016964 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.01016964 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01016964 Iteration 1 RMS(Cart)= 0.01062245 RMS(Int)= 0.00393517 Iteration 2 RMS(Cart)= 0.00410841 RMS(Int)= 0.00437720 Iteration 3 RMS(Cart)= 0.00158979 RMS(Int)= 0.00474908 Iteration 4 RMS(Cart)= 0.00061533 RMS(Int)= 0.00491558 Iteration 5 RMS(Cart)= 0.00023819 RMS(Int)= 0.00498298 Iteration 6 RMS(Cart)= 0.00009221 RMS(Int)= 0.00500949 Iteration 7 RMS(Cart)= 0.00003569 RMS(Int)= 0.00501982 Iteration 8 RMS(Cart)= 0.00001382 RMS(Int)= 0.00502382 Iteration 9 RMS(Cart)= 0.00000535 RMS(Int)= 0.00502537 Iteration 10 RMS(Cart)= 0.00000207 RMS(Int)= 0.00502598 Iteration 11 RMS(Cart)= 0.00000080 RMS(Int)= 0.00502621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.570843 -1.783882 1.485634 2 6 0 -0.103266 -0.700317 1.318188 3 8 0 1.260861 -0.545606 1.058322 4 6 0 2.098631 -0.384219 2.137738 5 6 0 3.315603 0.121215 2.010643 6 1 0 3.958329 0.183774 2.876870 7 1 0 3.695242 0.455065 1.053921 8 1 0 1.702399 -0.743814 3.082322 9 6 0 -0.847972 0.602553 1.323115 10 1 0 -1.895427 0.437892 1.563488 11 1 0 -0.395244 1.289506 2.042020 12 1 0 -0.756773 1.067834 0.338713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191965 0.000000 3 O 2.251903 1.397251 0.000000 4 C 3.083892 2.370639 1.375879 0.000000 5 C 4.359988 3.583724 2.360832 1.323873 0.000000 6 H 5.130362 4.439331 3.333983 2.080243 1.080444 7 H 4.837224 3.979121 2.632027 2.104334 1.082080 8 H 2.966274 2.524774 2.081061 1.085609 2.121132 9 C 2.407963 1.500693 2.415690 3.212444 4.247321 10 H 2.587829 2.137178 3.344341 4.118025 5.239758 11 H 3.128276 2.137423 2.660447 3.004984 3.890537 12 H 3.079331 2.124335 2.681766 3.674000 4.502853 6 7 8 9 10 6 H 0.000000 7 H 1.861707 0.000000 8 H 2.447827 3.085959 0.000000 9 C 5.068536 4.553571 3.378150 0.000000 10 H 6.004665 5.613869 4.080151 1.087223 0.000000 11 H 4.568722 4.290071 3.101084 1.092561 1.790192 12 H 5.427337 4.550543 4.105725 1.092635 1.787018 11 12 11 H 0.000000 12 H 1.755305 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1611369 2.2488393 1.9251208 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5758842630 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003584 -0.011407 0.011123 Rot= 0.999988 0.004827 -0.001114 0.000637 Ang= 0.57 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556856587 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000880264 -0.000060389 -0.000348626 2 6 0.001422784 -0.000831573 0.004097685 3 8 -0.000459411 0.003141591 -0.001435971 4 6 0.000127591 -0.001734353 0.000365236 5 6 -0.000043637 0.000053279 -0.000258704 6 1 -0.000091290 0.000087382 0.000006621 7 1 0.000032675 -0.000055609 0.000049682 8 1 -0.000176711 -0.000060568 -0.000160539 9 6 -0.000007728 -0.000370876 -0.002156884 10 1 -0.000020338 -0.000087970 -0.000196992 11 1 0.000290596 -0.000429234 0.000007429 12 1 -0.000194266 0.000348320 0.000031063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097685 RMS 0.001068848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491796 RMS 0.000633393 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00126 0.00281 0.02633 0.03183 0.03593 Eigenvalues --- 0.04696 0.05368 0.05595 0.10363 0.10699 Eigenvalues --- 0.12563 0.12977 0.13548 0.14234 0.15188 Eigenvalues --- 0.18857 0.21024 0.25957 0.32896 0.33414 Eigenvalues --- 0.33983 0.34919 0.34958 0.35695 0.35946 Eigenvalues --- 0.36218 0.40659 0.61635 0.926221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.46258904D-04 EMin= 1.25753285D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02152368 RMS(Int)= 0.00026227 Iteration 2 RMS(Cart)= 0.00032122 RMS(Int)= 0.00009422 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009422 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000669 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25249 0.00035 0.00000 0.00030 0.00030 2.25279 R2 2.64042 -0.00017 0.00000 0.00028 0.00028 2.64070 R3 2.83590 -0.00051 0.00000 -0.00145 -0.00145 2.83445 R4 2.60003 -0.00029 0.00000 0.00082 0.00082 2.60086 R5 2.50176 -0.00004 0.00000 -0.00016 -0.00016 2.50160 R6 2.05150 -0.00006 0.00000 -0.00037 -0.00037 2.05113 R7 2.04174 -0.00004 0.00000 -0.00008 -0.00008 2.04167 R8 2.04483 -0.00005 0.00000 -0.00020 -0.00020 2.04464 R9 2.05455 -0.00001 0.00000 0.00006 0.00006 2.05462 R10 2.06464 -0.00014 0.00000 0.00019 0.00019 2.06483 R11 2.06478 0.00010 0.00000 -0.00038 -0.00038 2.06440 A1 2.10570 0.00137 0.00000 0.00546 0.00511 2.11081 A2 2.20694 -0.00032 0.00000 -0.00034 -0.00068 2.20626 A3 1.97030 -0.00108 0.00000 -0.00612 -0.00646 1.96383 A4 2.05053 -0.00078 0.00000 -0.00186 -0.00186 2.04867 A5 2.12845 -0.00011 0.00000 -0.00086 -0.00086 2.12759 A6 2.00592 -0.00019 0.00000 -0.00122 -0.00122 2.00470 A7 2.14779 0.00030 0.00000 0.00219 0.00218 2.14998 A8 2.08515 -0.00007 0.00000 -0.00065 -0.00065 2.08450 A9 2.12373 0.00007 0.00000 0.00052 0.00052 2.12424 A10 2.07405 -0.00000 0.00000 0.00017 0.00017 2.07422 A11 1.92552 -0.00006 0.00000 0.00109 0.00109 1.92661 A12 1.92027 -0.00082 0.00000 -0.00309 -0.00309 1.91718 A13 1.90215 0.00070 0.00000 0.00075 0.00075 1.90289 A14 1.92726 0.00036 0.00000 0.00001 0.00001 1.92727 A15 1.92207 -0.00022 0.00000 0.00088 0.00088 1.92295 A16 1.86553 0.00004 0.00000 0.00033 0.00033 1.86586 D1 -1.57080 0.00113 0.00000 0.00000 -0.00000 -1.57080 D2 1.59310 0.00249 0.00000 0.04559 0.04568 1.63878 D3 0.05875 0.00075 0.00000 0.01049 0.01045 0.06921 D4 2.18939 0.00061 0.00000 0.00917 0.00913 2.19853 D5 -2.05361 0.00060 0.00000 0.00824 0.00820 -2.04540 D6 -3.10670 -0.00069 0.00000 -0.03819 -0.03815 3.13834 D7 -0.97606 -0.00082 0.00000 -0.03951 -0.03947 -1.01553 D8 1.06413 -0.00083 0.00000 -0.04044 -0.04040 1.02373 D9 -2.81670 0.00010 0.00000 0.00510 0.00510 -2.81160 D10 0.37216 -0.00001 0.00000 0.00245 0.00245 0.37462 D11 -3.08768 -0.00016 0.00000 -0.00571 -0.00572 -3.09340 D12 0.02950 -0.00010 0.00000 -0.00383 -0.00383 0.02567 D13 0.00275 -0.00005 0.00000 -0.00295 -0.00295 -0.00019 D14 3.11994 0.00001 0.00000 -0.00106 -0.00106 3.11888 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.056793 0.001800 NO RMS Displacement 0.021564 0.001200 NO Predicted change in Energy=-1.242759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.575259 -1.779503 1.498894 2 6 0 -0.104990 -0.695122 1.343576 3 8 0 1.255517 -0.534776 1.067843 4 6 0 2.106208 -0.392314 2.140350 5 6 0 3.318939 0.121648 2.007912 6 1 0 3.970333 0.173804 2.868283 7 1 0 3.686035 0.474237 1.053139 8 1 0 1.721329 -0.771774 3.081623 9 6 0 -0.853340 0.604533 1.318234 10 1 0 -1.906242 0.439571 1.533435 11 1 0 -0.419637 1.296534 2.044144 12 1 0 -0.737353 1.063163 0.333545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192123 0.000000 3 O 2.255414 1.397397 0.000000 4 C 3.086426 2.369796 1.376315 0.000000 5 C 4.363285 3.582142 2.360579 1.323788 0.000000 6 H 5.133522 4.437118 3.333751 2.079745 1.080404 7 H 4.841144 3.977892 2.631681 2.104470 1.081975 8 H 2.965614 2.522324 2.080495 1.085411 2.122126 9 C 2.406988 1.499924 2.409978 3.229319 4.256377 10 H 2.587856 2.137308 3.341084 4.142479 5.256303 11 H 3.127862 2.134595 2.667021 3.039960 3.919008 12 H 3.076534 2.124056 2.657843 3.669986 4.488147 6 7 8 9 10 6 H 0.000000 7 H 1.861675 0.000000 8 H 2.449011 3.086642 0.000000 9 C 5.084879 4.548975 3.410671 0.000000 10 H 6.032130 5.612971 4.125956 1.087256 0.000000 11 H 4.605602 4.302884 3.152459 1.092662 1.790308 12 H 5.420163 4.520068 4.118743 1.092431 1.787428 11 12 11 H 0.000000 12 H 1.755435 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1863543 2.2444068 1.9198085 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5134406773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.43D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.006056 -0.003580 0.010939 Rot= 0.999998 0.001683 -0.000848 0.000665 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556980422 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000422647 0.000201833 0.002133846 2 6 -0.000448521 -0.001108859 -0.003044168 3 8 -0.000138455 0.002650745 0.000900898 4 6 0.000187465 -0.001783649 -0.000046928 5 6 -0.000019155 -0.000003869 0.000060168 6 1 0.000030251 -0.000008832 -0.000024761 7 1 0.000000712 0.000011204 -0.000000766 8 1 -0.000017124 -0.000005254 0.000010831 9 6 -0.000036849 0.000033935 0.000097491 10 1 0.000015177 -0.000025574 -0.000024848 11 1 -0.000013276 0.000006504 -0.000033698 12 1 0.000017127 0.000031816 -0.000028065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044168 RMS 0.000859093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002580427 RMS 0.000515015 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-04 DEPred=-1.24D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 1.8155D+00 2.5414D-01 Trust test= 9.96D-01 RLast= 8.47D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00281 0.02635 0.03185 0.03603 Eigenvalues --- 0.04691 0.05380 0.05595 0.10362 0.10701 Eigenvalues --- 0.12561 0.12985 0.13590 0.14220 0.15193 Eigenvalues --- 0.18859 0.21028 0.25933 0.32913 0.33412 Eigenvalues --- 0.33950 0.34920 0.34962 0.35695 0.35945 Eigenvalues --- 0.36212 0.40623 0.61634 0.926471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.32996236D-07 EMin= 1.25451473D-03 Quartic linear search produced a step of 0.00244. Iteration 1 RMS(Cart)= 0.00282797 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25279 -0.00007 0.00000 -0.00006 -0.00006 2.25273 R2 2.64070 -0.00004 0.00000 -0.00013 -0.00013 2.64057 R3 2.83445 0.00005 -0.00000 0.00021 0.00020 2.83465 R4 2.60086 -0.00007 0.00000 -0.00017 -0.00017 2.60069 R5 2.50160 0.00001 -0.00000 0.00001 0.00001 2.50161 R6 2.05113 0.00002 -0.00000 0.00007 0.00007 2.05120 R7 2.04167 -0.00000 -0.00000 -0.00001 -0.00001 2.04166 R8 2.04464 0.00001 -0.00000 0.00003 0.00003 2.04467 R9 2.05462 -0.00002 0.00000 -0.00005 -0.00005 2.05457 R10 2.06483 -0.00002 0.00000 -0.00002 -0.00002 2.06481 R11 2.06440 0.00004 -0.00000 0.00006 0.00006 2.06446 A1 2.11081 -0.00003 0.00001 0.00011 0.00012 2.11093 A2 2.20626 0.00006 -0.00000 -0.00021 -0.00021 2.20605 A3 1.96383 0.00003 -0.00002 0.00012 0.00011 1.96394 A4 2.04867 -0.00001 -0.00000 -0.00006 -0.00007 2.04860 A5 2.12759 0.00002 -0.00000 0.00016 0.00016 2.12775 A6 2.00470 -0.00002 -0.00000 -0.00021 -0.00021 2.00449 A7 2.14998 -0.00000 0.00001 0.00003 0.00004 2.15001 A8 2.08450 0.00004 -0.00000 0.00035 0.00035 2.08485 A9 2.12424 -0.00002 0.00000 -0.00015 -0.00015 2.12410 A10 2.07422 -0.00002 0.00000 -0.00021 -0.00021 2.07402 A11 1.92661 -0.00004 0.00000 -0.00033 -0.00033 1.92628 A12 1.91718 0.00004 -0.00001 -0.00002 -0.00003 1.91715 A13 1.90289 0.00000 0.00000 0.00030 0.00030 1.90320 A14 1.92727 0.00002 0.00000 -0.00001 -0.00001 1.92726 A15 1.92295 0.00001 0.00000 0.00027 0.00027 1.92322 A16 1.86586 -0.00003 0.00000 -0.00020 -0.00020 1.86566 D1 -1.57080 0.00258 -0.00000 0.00000 0.00000 -1.57080 D2 1.63878 0.00163 0.00011 -0.00037 -0.00026 1.63852 D3 0.06921 -0.00052 0.00003 -0.00507 -0.00505 0.06416 D4 2.19853 -0.00050 0.00002 -0.00532 -0.00529 2.19324 D5 -2.04540 -0.00051 0.00002 -0.00539 -0.00537 -2.05077 D6 3.13834 0.00048 -0.00009 -0.00466 -0.00475 3.13359 D7 -1.01553 0.00050 -0.00010 -0.00490 -0.00500 -1.02053 D8 1.02373 0.00050 -0.00010 -0.00498 -0.00507 1.01865 D9 -2.81160 0.00000 0.00001 0.00304 0.00306 -2.80855 D10 0.37462 0.00001 0.00001 0.00340 0.00340 0.37802 D11 -3.09340 0.00003 -0.00001 0.00096 0.00095 -3.09245 D12 0.02567 0.00001 -0.00001 0.00058 0.00057 0.02624 D13 -0.00019 0.00002 -0.00001 0.00057 0.00056 0.00037 D14 3.11888 0.00000 -0.00000 0.00019 0.00019 3.11907 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008942 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-2.350779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.576544 -1.779163 1.501908 2 6 0 -0.105297 -0.695517 1.344674 3 8 0 1.255181 -0.536769 1.068211 4 6 0 2.106249 -0.393333 2.140174 5 6 0 3.318147 0.122509 2.007359 6 1 0 3.970446 0.174687 2.867036 7 1 0 3.683943 0.476438 1.052563 8 1 0 1.722457 -0.774053 3.081426 9 6 0 -0.852680 0.604789 1.317915 10 1 0 -1.906407 0.440009 1.529057 11 1 0 -0.421331 1.295607 2.046333 12 1 0 -0.732621 1.064797 0.334320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192092 0.000000 3 O 2.255405 1.397330 0.000000 4 C 3.086306 2.369613 1.376225 0.000000 5 C 4.363537 3.581659 2.360609 1.323794 0.000000 6 H 5.133831 4.436949 3.333857 2.079953 1.080398 7 H 4.841631 3.977078 2.631676 2.104404 1.081992 8 H 2.964883 2.522530 2.080310 1.085450 2.122185 9 C 2.406934 1.500031 2.410100 3.229182 4.254847 10 H 2.587276 2.137151 3.340974 4.143588 5.256000 11 H 3.126451 2.134661 2.669273 3.041378 3.919358 12 H 3.078267 2.124395 2.656118 3.666938 4.482821 6 7 8 9 10 6 H 0.000000 7 H 1.861572 0.000000 8 H 2.449393 3.086655 0.000000 9 C 5.084024 4.546189 3.412112 0.000000 10 H 6.033074 5.610738 4.129461 1.087232 0.000000 11 H 4.606269 4.302545 3.154479 1.092650 1.790271 12 H 5.415329 4.513101 4.117690 1.092465 1.787604 11 12 11 H 0.000000 12 H 1.755325 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1840517 2.2449998 1.9200656 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5188815176 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.44D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000976 -0.003126 0.000567 Rot= 1.000000 0.000507 -0.000105 0.000133 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.556980645 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000424817 0.000138695 0.002130819 2 6 -0.000508567 -0.001005906 -0.003040805 3 8 -0.000134263 0.002685999 0.000841791 4 6 0.000227882 -0.001816042 0.000065394 5 6 -0.000012749 -0.000002684 0.000001197 6 1 0.000003521 -0.000001966 -0.000002450 7 1 0.000000689 0.000000884 0.000000678 8 1 0.000000676 0.000003296 0.000003041 9 6 -0.000009058 -0.000007980 0.000006623 10 1 0.000002972 0.000000888 -0.000001525 11 1 0.000000845 0.000002318 -0.000002952 12 1 0.000003234 0.000002498 -0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040805 RMS 0.000858826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586990 RMS 0.000515622 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-07 DEPred=-2.35D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.34D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00132 0.00297 0.02602 0.03184 0.03586 Eigenvalues --- 0.04662 0.05344 0.05594 0.10319 0.10607 Eigenvalues --- 0.12555 0.12989 0.13394 0.14161 0.15206 Eigenvalues --- 0.18873 0.21258 0.26123 0.32866 0.33309 Eigenvalues --- 0.33868 0.34925 0.34962 0.35694 0.35944 Eigenvalues --- 0.36211 0.40688 0.61647 0.921961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.39154869D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96470 0.03530 Iteration 1 RMS(Cart)= 0.00028726 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25273 -0.00001 0.00000 -0.00001 -0.00001 2.25272 R2 2.64057 0.00000 0.00000 -0.00000 0.00000 2.64057 R3 2.83465 -0.00000 -0.00001 -0.00000 -0.00001 2.83464 R4 2.60069 -0.00000 0.00001 -0.00001 -0.00001 2.60068 R5 2.50161 -0.00001 -0.00000 -0.00001 -0.00001 2.50159 R6 2.05120 0.00000 -0.00000 0.00000 -0.00000 2.05120 R7 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R8 2.04467 0.00000 -0.00000 0.00000 0.00000 2.04467 R9 2.05457 -0.00000 0.00000 -0.00001 -0.00001 2.05456 R10 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R11 2.06446 0.00000 -0.00000 0.00002 0.00001 2.06447 A1 2.11093 -0.00006 -0.00000 -0.00001 -0.00002 2.11092 A2 2.20605 0.00009 0.00001 -0.00002 -0.00002 2.20604 A3 1.96394 0.00002 -0.00000 0.00003 0.00003 1.96397 A4 2.04860 0.00001 0.00000 0.00006 0.00006 2.04866 A5 2.12775 -0.00001 -0.00001 -0.00006 -0.00006 2.12768 A6 2.00449 0.00001 0.00001 0.00005 0.00006 2.00455 A7 2.15001 0.00000 -0.00000 0.00001 0.00001 2.15002 A8 2.08485 0.00000 -0.00001 0.00006 0.00005 2.08490 A9 2.12410 -0.00000 0.00001 -0.00002 -0.00002 2.12408 A10 2.07402 -0.00000 0.00001 -0.00004 -0.00003 2.07399 A11 1.92628 0.00000 0.00001 -0.00001 0.00001 1.92629 A12 1.91715 0.00000 0.00000 0.00005 0.00005 1.91720 A13 1.90320 -0.00000 -0.00001 -0.00003 -0.00004 1.90315 A14 1.92726 0.00000 0.00000 0.00003 0.00003 1.92729 A15 1.92322 0.00000 -0.00001 0.00001 0.00000 1.92323 A16 1.86566 -0.00000 0.00001 -0.00005 -0.00005 1.86562 D1 -1.57080 0.00259 -0.00000 0.00000 0.00000 -1.57080 D2 1.63852 0.00163 0.00001 0.00009 0.00010 1.63862 D3 0.06416 -0.00051 0.00018 -0.00006 0.00012 0.06428 D4 2.19324 -0.00050 0.00019 0.00001 0.00020 2.19343 D5 -2.05077 -0.00051 0.00019 -0.00005 0.00014 -2.05063 D6 3.13359 0.00051 0.00017 -0.00015 0.00002 3.13360 D7 -1.02053 0.00051 0.00018 -0.00008 0.00009 -1.02043 D8 1.01865 0.00051 0.00018 -0.00014 0.00004 1.01869 D9 -2.80855 -0.00000 -0.00011 -0.00034 -0.00044 -2.80899 D10 0.37802 -0.00000 -0.00012 -0.00042 -0.00054 0.37748 D11 -3.09245 0.00000 -0.00003 0.00004 0.00001 -3.09244 D12 0.02624 0.00000 -0.00002 -0.00002 -0.00004 0.02621 D13 0.00037 0.00000 -0.00002 0.00013 0.00011 0.00049 D14 3.11907 0.00000 -0.00001 0.00008 0.00007 3.11914 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-6.036058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3238 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.9476 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.3976 -DE/DX = 0.0001 ! ! A3 A(3,2,9) 112.5254 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.3761 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.911 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.849 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.1867 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4531 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7018 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8324 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3679 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.8448 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.0452 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4239 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.1926 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8947 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.0 -DE/DX = 0.0026 ! ! D2 D(9,2,3,4) 93.8803 -DE/DX = 0.0016 ! ! D3 D(1,2,9,10) 3.6762 -DE/DX = -0.0005 ! ! D4 D(1,2,9,11) 125.6631 -DE/DX = -0.0005 ! ! D5 D(1,2,9,12) -117.5007 -DE/DX = -0.0005 ! ! D6 D(3,2,9,10) 179.5412 -DE/DX = 0.0005 ! ! D7 D(3,2,9,11) -58.4718 -DE/DX = 0.0005 ! ! D8 D(3,2,9,12) 58.3644 -DE/DX = 0.0005 ! ! D9 D(2,3,4,5) -160.9179 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 21.6591 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.1844 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.5036 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0213 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.7093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02740862 RMS(Int)= 0.01017210 Iteration 2 RMS(Cart)= 0.00044899 RMS(Int)= 0.01016517 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.01016517 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01016517 Iteration 1 RMS(Cart)= 0.01057469 RMS(Int)= 0.00393048 Iteration 2 RMS(Cart)= 0.00408626 RMS(Int)= 0.00437191 Iteration 3 RMS(Cart)= 0.00158007 RMS(Int)= 0.00474298 Iteration 4 RMS(Cart)= 0.00061117 RMS(Int)= 0.00490900 Iteration 5 RMS(Cart)= 0.00023643 RMS(Int)= 0.00497616 Iteration 6 RMS(Cart)= 0.00009147 RMS(Int)= 0.00500256 Iteration 7 RMS(Cart)= 0.00003539 RMS(Int)= 0.00501283 Iteration 8 RMS(Cart)= 0.00001369 RMS(Int)= 0.00501682 Iteration 9 RMS(Cart)= 0.00000530 RMS(Int)= 0.00501836 Iteration 10 RMS(Cart)= 0.00000205 RMS(Int)= 0.00501896 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00501919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.547159 -1.761901 1.561305 2 6 0 -0.101813 -0.676799 1.347896 3 8 0 1.255689 -0.501326 1.066916 4 6 0 2.116466 -0.407835 2.136719 5 6 0 3.326122 0.116553 2.017649 6 1 0 3.986410 0.128724 2.872776 7 1 0 3.682290 0.516889 1.077569 8 1 0 1.742176 -0.834269 3.062151 9 6 0 -0.870020 0.610792 1.301975 10 1 0 -1.916814 0.435479 1.537766 11 1 0 -0.435811 1.327066 2.003676 12 1 0 -0.775996 1.046627 0.304579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192192 0.000000 3 O 2.254714 1.397338 0.000000 4 C 3.042942 2.369672 1.376283 0.000000 5 C 4.328874 3.581720 2.360585 1.323794 0.000000 6 H 5.084060 4.437082 3.333906 2.079992 1.080449 7 H 4.828574 3.977111 2.631590 2.104453 1.082070 8 H 2.890345 2.522650 2.080501 1.085524 2.122247 9 C 2.408561 1.500047 2.410540 3.263970 4.285332 10 H 2.589399 2.137157 3.341270 4.163805 5.274503 11 H 3.122468 2.134730 2.661148 3.088964 3.951921 12 H 3.085377 2.124436 2.665532 3.720017 4.541697 6 7 8 9 10 6 H 0.000000 7 H 1.861700 0.000000 8 H 2.449450 3.086784 0.000000 9 C 5.126863 4.558806 3.465544 0.000000 10 H 6.060066 5.618575 4.162237 1.087249 0.000000 11 H 4.663410 4.298002 3.245823 1.092689 1.790355 12 H 5.488049 4.555705 4.181287 1.092516 1.787658 11 12 11 H 0.000000 12 H 1.755364 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.1646150 2.2494209 1.9208450 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5393617833 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003455 -0.011151 0.012075 Rot= 0.999987 0.004942 -0.001184 0.000695 Ang= 0.59 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557454329 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000644508 -0.000015399 0.001186798 2 6 0.001416376 -0.001427856 0.001784877 3 8 -0.000901845 0.005088583 -0.000593745 4 6 0.000388494 -0.003088957 0.000359167 5 6 -0.000089962 0.000040825 -0.000307999 6 1 -0.000097420 0.000104358 0.000018432 7 1 0.000044385 -0.000063910 0.000039552 8 1 -0.000187756 -0.000034297 -0.000188257 9 6 0.000032260 -0.000415759 -0.002128544 10 1 -0.000003437 -0.000109132 -0.000198057 11 1 0.000250322 -0.000423995 0.000013433 12 1 -0.000206909 0.000345540 0.000014346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088583 RMS 0.001193751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003681690 RMS 0.000841466 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00132 0.00297 0.02602 0.03185 0.03588 Eigenvalues --- 0.04662 0.05344 0.05594 0.10319 0.10607 Eigenvalues --- 0.12555 0.12984 0.13392 0.14165 0.15206 Eigenvalues --- 0.18880 0.21258 0.26130 0.32875 0.33310 Eigenvalues --- 0.33893 0.34925 0.34972 0.35694 0.35947 Eigenvalues --- 0.36225 0.40692 0.61648 0.921961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.53238875D-04 EMin= 1.32393107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02252767 RMS(Int)= 0.00031472 Iteration 2 RMS(Cart)= 0.00037818 RMS(Int)= 0.00009702 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009702 Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000758 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25292 0.00047 0.00000 0.00047 0.00047 2.25339 R2 2.64059 -0.00043 0.00000 -0.00101 -0.00101 2.63958 R3 2.83468 -0.00049 0.00000 -0.00107 -0.00107 2.83361 R4 2.60080 -0.00023 0.00000 0.00078 0.00078 2.60158 R5 2.50161 -0.00008 0.00000 -0.00028 -0.00028 2.50133 R6 2.05134 -0.00008 0.00000 -0.00047 -0.00047 2.05087 R7 2.04175 -0.00004 0.00000 -0.00011 -0.00011 2.04165 R8 2.04482 -0.00004 0.00000 -0.00016 -0.00016 2.04466 R9 2.05460 -0.00002 0.00000 -0.00005 -0.00005 2.05455 R10 2.06488 -0.00017 0.00000 0.00004 0.00004 2.06492 R11 2.06456 0.00011 0.00000 -0.00025 -0.00025 2.06431 A1 2.10970 0.00136 0.00000 0.00535 0.00500 2.11469 A2 2.20861 -0.00032 0.00000 -0.00099 -0.00134 2.20727 A3 1.96446 -0.00106 0.00000 -0.00569 -0.00604 1.95842 A4 2.04860 -0.00069 0.00000 -0.00071 -0.00071 2.04789 A5 2.12763 -0.00019 0.00000 -0.00154 -0.00154 2.12609 A6 2.00462 -0.00016 0.00000 -0.00095 -0.00095 2.00367 A7 2.15001 0.00036 0.00000 0.00264 0.00263 2.15264 A8 2.08484 -0.00007 0.00000 -0.00010 -0.00010 2.08474 A9 2.12407 0.00008 0.00000 0.00034 0.00034 2.12441 A10 2.07405 -0.00001 0.00000 -0.00020 -0.00020 2.07385 A11 1.92625 -0.00010 0.00000 0.00031 0.00031 1.92656 A12 1.91719 -0.00076 0.00000 -0.00222 -0.00222 1.91497 A13 1.90318 0.00071 0.00000 0.00090 0.00090 1.90409 A14 1.92732 0.00034 0.00000 -0.00016 -0.00016 1.92716 A15 1.92322 -0.00021 0.00000 0.00105 0.00105 1.92427 A16 1.86561 0.00003 0.00000 0.00012 0.00012 1.86573 D1 -1.46608 0.00297 0.00000 0.00000 -0.00000 -1.46608 D2 1.70460 0.00368 0.00000 0.04615 0.04625 1.75086 D3 0.04368 0.00039 0.00000 0.00547 0.00543 0.04911 D4 2.17284 0.00024 0.00000 0.00400 0.00396 2.17680 D5 -2.07122 0.00026 0.00000 0.00340 0.00336 -2.06786 D6 -3.12899 -0.00035 0.00000 -0.04371 -0.04367 3.11053 D7 -0.99983 -0.00049 0.00000 -0.04518 -0.04514 -1.04497 D8 1.03930 -0.00047 0.00000 -0.04578 -0.04574 0.99355 D9 -2.80898 0.00007 0.00000 -0.00547 -0.00547 -2.81445 D10 0.37750 -0.00005 0.00000 -0.00918 -0.00918 0.36832 D11 -3.09244 -0.00018 0.00000 -0.00654 -0.00654 -3.09899 D12 0.02621 -0.00011 0.00000 -0.00455 -0.00455 0.02166 D13 0.00049 -0.00006 0.00000 -0.00262 -0.00262 -0.00213 D14 3.11914 0.00000 0.00000 -0.00062 -0.00062 3.11852 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.068780 0.001800 NO RMS Displacement 0.022603 0.001200 NO Predicted change in Energy=-1.281923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.548318 -1.757323 1.571390 2 6 0 -0.102418 -0.669314 1.373077 3 8 0 1.250527 -0.485283 1.078567 4 6 0 2.124175 -0.411216 2.139958 5 6 0 3.333017 0.112948 2.013486 6 1 0 4.002114 0.115793 2.861750 7 1 0 3.679452 0.523969 1.074477 8 1 0 1.757512 -0.849083 3.062807 9 6 0 -0.878148 0.611731 1.298143 10 1 0 -1.930563 0.429599 1.501370 11 1 0 -0.471007 1.331612 2.012298 12 1 0 -0.754801 1.046565 0.303653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192442 0.000000 3 O 2.257611 1.396805 0.000000 4 C 3.045898 2.369058 1.376698 0.000000 5 C 4.331066 3.581099 2.359814 1.323648 0.000000 6 H 5.087242 4.436183 3.333507 2.079755 1.080393 7 H 4.829623 3.976887 2.630263 2.104450 1.081986 8 H 2.892417 2.519294 2.080047 1.085274 2.123393 9 C 2.407462 1.499483 2.404768 3.281618 4.300514 10 H 2.588075 2.136863 3.336930 4.189948 5.297907 11 H 3.121201 2.132643 2.671449 3.128692 3.994464 12 H 3.084085 2.124503 2.639771 3.712902 4.528292 6 7 8 9 10 6 H 0.000000 7 H 1.861468 0.000000 8 H 2.451459 3.087489 0.000000 9 C 5.148571 4.563929 3.492095 0.000000 10 H 6.094733 5.627026 4.204166 1.087222 0.000000 11 H 4.712600 4.331063 3.290182 1.092708 1.790246 12 H 5.480733 4.530991 4.185467 1.092385 1.788181 11 12 11 H 0.000000 12 H 1.755352 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2052169 2.2432214 1.9141050 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4772098753 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.005183 0.001491 0.011744 Rot= 0.999999 0.001050 -0.000882 0.000481 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557582430 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000638283 0.000333248 0.003684227 2 6 -0.000694229 -0.001922685 -0.005364249 3 8 -0.000350340 0.004675440 0.001809206 4 6 0.000433308 -0.003061097 -0.000132685 5 6 0.000042546 -0.000009086 0.000015664 6 1 -0.000007610 0.000001257 0.000008347 7 1 -0.000005534 -0.000001476 -0.000000327 8 1 -0.000004010 -0.000019665 -0.000013117 9 6 -0.000024493 0.000002694 -0.000035565 10 1 -0.000011983 0.000001143 0.000000577 11 1 -0.000008090 0.000003353 0.000012063 12 1 -0.000007849 -0.000003127 0.000015858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364249 RMS 0.001508150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004454136 RMS 0.000888044 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-04 DEPred=-1.28D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 1.8155D+00 2.7663D-01 Trust test= 9.99D-01 RLast= 9.22D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00297 0.02600 0.03185 0.03588 Eigenvalues --- 0.04660 0.05340 0.05597 0.10320 0.10606 Eigenvalues --- 0.12555 0.12993 0.13392 0.14145 0.15237 Eigenvalues --- 0.18869 0.21273 0.26104 0.32852 0.33315 Eigenvalues --- 0.33875 0.34925 0.34965 0.35694 0.35944 Eigenvalues --- 0.36209 0.40700 0.61651 0.921751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.29684342D-07 EMin= 1.32698588D-03 Quartic linear search produced a step of 0.00711. Iteration 1 RMS(Cart)= 0.00102820 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25339 0.00007 0.00000 0.00013 0.00014 2.25353 R2 2.63958 -0.00004 -0.00001 -0.00037 -0.00038 2.63920 R3 2.83361 0.00003 -0.00001 0.00017 0.00016 2.83377 R4 2.60158 0.00003 0.00001 0.00009 0.00009 2.60168 R5 2.50133 0.00002 -0.00000 0.00001 0.00001 2.50134 R6 2.05087 -0.00000 -0.00000 -0.00000 -0.00001 2.05087 R7 2.04165 0.00000 -0.00000 0.00001 0.00001 2.04165 R8 2.04466 -0.00000 -0.00000 -0.00001 -0.00001 2.04465 R9 2.05455 0.00001 -0.00000 0.00003 0.00003 2.05458 R10 2.06492 0.00001 0.00000 0.00005 0.00005 2.06496 R11 2.06431 -0.00002 -0.00000 -0.00007 -0.00007 2.06423 A1 2.11469 -0.00000 0.00004 0.00031 0.00034 2.11504 A2 2.20727 0.00007 -0.00001 -0.00058 -0.00059 2.20668 A3 1.95842 0.00005 -0.00004 0.00028 0.00023 1.95865 A4 2.04789 0.00006 -0.00001 0.00037 0.00036 2.04825 A5 2.12609 0.00006 -0.00001 0.00024 0.00023 2.12632 A6 2.00367 -0.00004 -0.00001 -0.00026 -0.00027 2.00339 A7 2.15264 -0.00002 0.00002 -0.00000 0.00002 2.15266 A8 2.08474 -0.00001 -0.00000 -0.00011 -0.00011 2.08463 A9 2.12441 -0.00000 0.00000 0.00002 0.00003 2.12444 A10 2.07385 0.00001 -0.00000 0.00009 0.00008 2.07393 A11 1.92656 -0.00000 0.00000 -0.00013 -0.00013 1.92644 A12 1.91497 0.00001 -0.00002 0.00004 0.00002 1.91499 A13 1.90409 0.00001 0.00001 0.00019 0.00019 1.90428 A14 1.92716 -0.00001 -0.00000 -0.00017 -0.00017 1.92698 A15 1.92427 -0.00001 0.00001 -0.00001 -0.00000 1.92427 A16 1.86573 0.00000 0.00000 0.00010 0.00010 1.86583 D1 -1.46608 0.00445 -0.00000 0.00000 0.00000 -1.46608 D2 1.75086 0.00281 0.00033 -0.00006 0.00027 1.75113 D3 0.04911 -0.00087 0.00004 -0.00082 -0.00078 0.04834 D4 2.17680 -0.00088 0.00003 -0.00109 -0.00106 2.17573 D5 -2.06786 -0.00087 0.00002 -0.00085 -0.00082 -2.06869 D6 3.11053 0.00087 -0.00031 -0.00071 -0.00102 3.10951 D7 -1.04497 0.00086 -0.00032 -0.00098 -0.00130 -1.04628 D8 0.99355 0.00087 -0.00033 -0.00074 -0.00106 0.99249 D9 -2.81445 -0.00000 -0.00004 0.00141 0.00137 -2.81307 D10 0.36832 0.00001 -0.00007 0.00203 0.00197 0.37028 D11 -3.09899 0.00000 -0.00005 0.00022 0.00017 -3.09882 D12 0.02166 0.00001 -0.00003 0.00043 0.00040 0.02206 D13 -0.00213 -0.00001 -0.00002 -0.00046 -0.00048 -0.00261 D14 3.11852 -0.00001 -0.00000 -0.00025 -0.00026 3.11826 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-1.338739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.549198 -1.756903 1.572494 2 6 0 -0.102459 -0.669267 1.373582 3 8 0 1.250349 -0.485959 1.078949 4 6 0 2.124500 -0.411706 2.139977 5 6 0 3.332996 0.113242 2.013398 6 1 0 4.002309 0.115911 2.861496 7 1 0 3.678811 0.525225 1.074587 8 1 0 1.758557 -0.850739 3.062555 9 6 0 -0.878066 0.611904 1.297819 10 1 0 -1.930650 0.429752 1.500246 11 1 0 -0.471635 1.331796 2.012405 12 1 0 -0.753973 1.046744 0.303468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192515 0.000000 3 O 2.257710 1.396603 0.000000 4 C 3.046351 2.369187 1.376747 0.000000 5 C 4.331659 3.581067 2.360012 1.323652 0.000000 6 H 5.087748 4.436160 3.333617 2.079696 1.080396 7 H 4.830329 3.976709 2.630578 2.104466 1.081982 8 H 2.892603 2.519710 2.079911 1.085272 2.123405 9 C 2.407249 1.499569 2.404862 3.282135 4.300438 10 H 2.587487 2.136860 3.336881 4.190651 5.298064 11 H 3.120833 2.132754 2.672228 3.129855 3.995009 12 H 3.084282 2.124691 2.639671 3.712877 4.527539 6 7 8 9 10 6 H 0.000000 7 H 1.861514 0.000000 8 H 2.451379 3.087502 0.000000 9 C 5.148705 4.563166 3.493623 0.000000 10 H 6.095204 5.626398 4.206033 1.087239 0.000000 11 H 4.713333 4.330850 3.292420 1.092732 1.790172 12 H 5.480163 4.529480 4.186384 1.092346 1.788162 11 12 11 H 0.000000 12 H 1.755402 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2057062 2.2429630 1.9138254 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4711422328 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000292 -0.001052 0.000247 Rot= 1.000000 0.000207 -0.000029 0.000082 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557582563 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000747949 0.000373999 0.003677459 2 6 -0.000890182 -0.001953878 -0.005351953 3 8 -0.000255563 0.004704239 0.001785528 4 6 0.000404415 -0.003124027 -0.000114142 5 6 0.000000489 -0.000001382 0.000000897 6 1 -0.000003216 0.000000123 0.000001575 7 1 -0.000000245 -0.000001175 -0.000001147 8 1 -0.000002256 -0.000000283 0.000002375 9 6 -0.000004097 -0.000000507 0.000002750 10 1 0.000000999 -0.000000489 -0.000001303 11 1 -0.000001450 -0.000000163 -0.000001300 12 1 0.000003156 0.000003543 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351953 RMS 0.001516538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468408 RMS 0.000890234 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-07 DEPred=-1.34D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 3.70D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00130 0.00323 0.02591 0.03190 0.03611 Eigenvalues --- 0.04704 0.05359 0.05598 0.10320 0.10575 Eigenvalues --- 0.12365 0.12848 0.13378 0.14134 0.15207 Eigenvalues --- 0.18563 0.21091 0.25735 0.32712 0.33351 Eigenvalues --- 0.33786 0.34862 0.34936 0.35694 0.35957 Eigenvalues --- 0.36218 0.40715 0.61727 0.926351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.13681257D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20396 -0.20396 Iteration 1 RMS(Cart)= 0.00097882 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25353 -0.00001 0.00003 -0.00003 -0.00000 2.25353 R2 2.63920 -0.00001 -0.00008 0.00003 -0.00004 2.63915 R3 2.83377 0.00000 0.00003 -0.00001 0.00002 2.83380 R4 2.60168 -0.00000 0.00002 -0.00003 -0.00001 2.60167 R5 2.50134 -0.00000 0.00000 -0.00001 -0.00000 2.50134 R6 2.05087 0.00000 -0.00000 0.00000 0.00000 2.05087 R7 2.04165 -0.00000 0.00000 -0.00001 -0.00000 2.04165 R8 2.04465 0.00000 -0.00000 0.00000 0.00000 2.04465 R9 2.05458 -0.00000 0.00001 -0.00001 -0.00001 2.05458 R10 2.06496 -0.00000 0.00001 -0.00000 0.00001 2.06497 R11 2.06423 0.00000 -0.00002 0.00001 -0.00001 2.06423 A1 2.11504 -0.00009 0.00007 -0.00003 0.00004 2.11508 A2 2.20668 0.00018 -0.00012 0.00007 -0.00005 2.20662 A3 1.95865 0.00003 0.00005 -0.00003 0.00001 1.95867 A4 2.04825 -0.00000 0.00007 -0.00003 0.00005 2.04830 A5 2.12632 0.00000 0.00005 -0.00005 -0.00000 2.12632 A6 2.00339 -0.00000 -0.00006 0.00008 0.00002 2.00341 A7 2.15266 0.00000 0.00000 -0.00002 -0.00001 2.15265 A8 2.08463 -0.00000 -0.00002 -0.00000 -0.00003 2.08461 A9 2.12444 -0.00000 0.00001 -0.00000 0.00000 2.12444 A10 2.07393 0.00000 0.00002 0.00001 0.00002 2.07395 A11 1.92644 -0.00000 -0.00003 0.00000 -0.00002 1.92641 A12 1.91499 0.00000 0.00000 -0.00004 -0.00003 1.91496 A13 1.90428 0.00000 0.00004 0.00003 0.00007 1.90435 A14 1.92698 0.00000 -0.00004 -0.00003 -0.00006 1.92692 A15 1.92427 0.00000 -0.00000 0.00008 0.00008 1.92435 A16 1.86583 -0.00000 0.00002 -0.00005 -0.00003 1.86580 D1 -1.46608 0.00447 0.00000 0.00000 0.00000 -1.46608 D2 1.75113 0.00281 0.00006 -0.00004 0.00002 1.75115 D3 0.04834 -0.00088 -0.00016 -0.00088 -0.00104 0.04730 D4 2.17573 -0.00088 -0.00022 -0.00094 -0.00115 2.17458 D5 -2.06869 -0.00088 -0.00017 -0.00100 -0.00117 -2.06985 D6 3.10951 0.00088 -0.00021 -0.00084 -0.00105 3.10846 D7 -1.04628 0.00088 -0.00027 -0.00090 -0.00117 -1.04744 D8 0.99249 0.00087 -0.00022 -0.00096 -0.00118 0.99131 D9 -2.81307 -0.00000 0.00028 -0.00142 -0.00114 -2.81422 D10 0.37028 -0.00000 0.00040 -0.00168 -0.00128 0.36900 D11 -3.09882 -0.00000 0.00003 -0.00024 -0.00021 -3.09902 D12 0.02206 -0.00000 0.00008 -0.00023 -0.00015 0.02191 D13 -0.00261 -0.00000 -0.00010 0.00004 -0.00006 -0.00267 D14 3.11826 0.00000 -0.00005 0.00006 0.00001 3.11827 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002639 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-1.798073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.548914 -1.756965 1.572303 2 6 0 -0.102391 -0.669213 1.373546 3 8 0 1.250358 -0.485540 1.078981 4 6 0 2.124508 -0.411214 2.139998 5 6 0 3.333341 0.112888 2.013159 6 1 0 4.002529 0.115796 2.861352 7 1 0 3.679509 0.523976 1.074085 8 1 0 1.758211 -0.849342 3.062867 9 6 0 -0.878334 0.611776 1.297922 10 1 0 -1.931039 0.429138 1.499259 11 1 0 -0.472837 1.331255 2.013461 12 1 0 -0.753398 1.047445 0.304044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192515 0.000000 3 O 2.257713 1.396579 0.000000 4 C 3.046392 2.369195 1.376742 0.000000 5 C 4.331582 3.581206 2.360005 1.323650 0.000000 6 H 5.087682 4.436233 3.333601 2.079676 1.080394 7 H 4.830162 3.976951 2.630574 2.104466 1.081983 8 H 2.892816 2.519541 2.079921 1.085273 2.123395 9 C 2.407226 1.499580 2.404863 3.282173 4.301007 10 H 2.587402 2.136852 3.336849 4.190966 5.298850 11 H 3.120498 2.132743 2.672713 3.130241 3.996424 12 H 3.084641 2.124750 2.639244 3.712244 4.527241 6 7 8 9 10 6 H 0.000000 7 H 1.861525 0.000000 8 H 2.451339 3.087498 0.000000 9 C 5.149090 4.564180 3.493031 0.000000 10 H 6.095958 5.627434 4.205942 1.087236 0.000000 11 H 4.714356 4.333140 3.291478 1.092736 1.790132 12 H 5.479657 4.529641 4.185342 1.092342 1.788206 11 12 11 H 0.000000 12 H 1.755383 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2068673 2.2427331 1.9137401 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4702227760 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000004 0.000309 0.000028 Rot= 1.000000 -0.000044 -0.000013 -0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.557582579 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000754505 0.000367669 0.003679969 2 6 -0.000906633 -0.001940427 -0.005360463 3 8 -0.000250247 0.004696885 0.001789970 4 6 0.000400800 -0.003121217 -0.000112463 5 6 0.000000935 -0.000000201 0.000002245 6 1 -0.000000453 -0.000000617 0.000000336 7 1 0.000000098 -0.000000378 0.000000429 8 1 -0.000000296 -0.000001752 -0.000000367 9 6 -0.000000553 -0.000001506 -0.000000611 10 1 -0.000000503 0.000001104 0.000000034 11 1 0.000001650 0.000000102 0.000000888 12 1 0.000000696 0.000000338 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.005360463 RMS 0.001516677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004472998 RMS 0.000891136 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-08 DEPred=-1.80D-08 R= 8.74D-01 Trust test= 8.74D-01 RLast= 3.26D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00143 0.00359 0.02576 0.03188 0.03545 Eigenvalues --- 0.04695 0.05356 0.05612 0.10321 0.10545 Eigenvalues --- 0.12463 0.12867 0.13435 0.14109 0.15183 Eigenvalues --- 0.18545 0.20853 0.25681 0.32571 0.33367 Eigenvalues --- 0.33784 0.34840 0.34941 0.35694 0.35957 Eigenvalues --- 0.36219 0.40705 0.61736 0.926591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.27548391D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80893 0.21524 -0.02417 Iteration 1 RMS(Cart)= 0.00020650 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25353 -0.00000 0.00000 -0.00001 -0.00000 2.25352 R2 2.63915 -0.00000 -0.00000 0.00001 0.00001 2.63916 R3 2.83380 -0.00000 -0.00000 -0.00001 -0.00001 2.83379 R4 2.60167 0.00000 0.00000 -0.00000 0.00000 2.60167 R5 2.50134 0.00000 0.00000 -0.00000 0.00000 2.50134 R6 2.05087 0.00000 -0.00000 0.00000 0.00000 2.05087 R7 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R8 2.04465 0.00000 -0.00000 0.00000 0.00000 2.04465 R9 2.05458 0.00000 0.00000 -0.00000 0.00000 2.05458 R10 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R11 2.06423 -0.00000 -0.00000 0.00000 0.00000 2.06423 A1 2.11508 -0.00010 0.00000 -0.00000 -0.00000 2.11508 A2 2.20662 0.00019 -0.00000 0.00002 0.00001 2.20664 A3 1.95867 0.00003 0.00000 -0.00001 -0.00001 1.95866 A4 2.04830 0.00000 -0.00000 -0.00001 -0.00001 2.04829 A5 2.12632 0.00000 0.00001 0.00000 0.00001 2.12633 A6 2.00341 -0.00000 -0.00001 0.00000 -0.00001 2.00340 A7 2.15265 -0.00000 0.00000 -0.00000 -0.00000 2.15265 A8 2.08461 0.00000 0.00000 -0.00000 0.00000 2.08461 A9 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A10 2.07395 0.00000 -0.00000 0.00000 0.00000 2.07395 A11 1.92641 0.00000 0.00000 0.00001 0.00002 1.92643 A12 1.91496 -0.00000 0.00001 -0.00001 -0.00001 1.91495 A13 1.90435 -0.00000 -0.00001 -0.00001 -0.00002 1.90433 A14 1.92692 0.00000 0.00001 0.00001 0.00002 1.92693 A15 1.92435 0.00000 -0.00002 0.00001 -0.00001 1.92434 A16 1.86580 0.00000 0.00001 -0.00001 -0.00000 1.86580 D1 -1.46608 0.00447 -0.00000 0.00000 0.00000 -1.46608 D2 1.75115 0.00281 0.00000 -0.00000 0.00000 1.75115 D3 0.04730 -0.00088 0.00018 -0.00000 0.00018 0.04747 D4 2.17458 -0.00088 0.00019 0.00001 0.00020 2.17478 D5 -2.06985 -0.00088 0.00020 -0.00002 0.00019 -2.06967 D6 3.10846 0.00088 0.00018 0.00000 0.00018 3.10864 D7 -1.04744 0.00088 0.00019 0.00001 0.00020 -1.04724 D8 0.99131 0.00088 0.00020 -0.00001 0.00019 0.99150 D9 -2.81422 0.00000 0.00025 0.00002 0.00027 -2.81395 D10 0.36900 0.00000 0.00029 0.00000 0.00029 0.36930 D11 -3.09902 -0.00000 0.00004 -0.00002 0.00002 -3.09900 D12 0.02191 -0.00000 0.00004 -0.00002 0.00001 0.02193 D13 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D14 3.11827 -0.00000 -0.00001 -0.00001 -0.00001 3.11825 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.882992D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4996 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3767 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3236 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.185 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.4302 -DE/DX = 0.0002 ! ! A3 A(3,2,9) 112.2234 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.359 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.8294 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.7872 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.3376 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4393 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7216 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8288 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3754 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.7189 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.1113 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.4043 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.2569 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9024 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -84.0 -DE/DX = 0.0045 ! ! D2 D(9,2,3,4) 100.3333 -DE/DX = 0.0028 ! ! D3 D(1,2,9,10) 2.71 -DE/DX = -0.0009 ! ! D4 D(1,2,9,11) 124.5941 -DE/DX = -0.0009 ! ! D5 D(1,2,9,12) -118.5938 -DE/DX = -0.0009 ! ! D6 D(3,2,9,10) 178.1019 -DE/DX = 0.0009 ! ! D7 D(3,2,9,11) -60.014 -DE/DX = 0.0009 ! ! D8 D(3,2,9,12) 56.798 -DE/DX = 0.0009 ! ! D9 D(2,3,4,5) -161.2427 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 21.1423 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -177.561 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 1.2554 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.153 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.6635 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02723130 RMS(Int)= 0.01016605 Iteration 2 RMS(Cart)= 0.00045313 RMS(Int)= 0.01015921 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.01015921 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01015921 Iteration 1 RMS(Cart)= 0.01049057 RMS(Int)= 0.00392428 Iteration 2 RMS(Cart)= 0.00404908 RMS(Int)= 0.00436491 Iteration 3 RMS(Cart)= 0.00156417 RMS(Int)= 0.00473490 Iteration 4 RMS(Cart)= 0.00060447 RMS(Int)= 0.00490027 Iteration 5 RMS(Cart)= 0.00023363 RMS(Int)= 0.00496710 Iteration 6 RMS(Cart)= 0.00009031 RMS(Int)= 0.00499335 Iteration 7 RMS(Cart)= 0.00003491 RMS(Int)= 0.00500356 Iteration 8 RMS(Cart)= 0.00001349 RMS(Int)= 0.00500751 Iteration 9 RMS(Cart)= 0.00000522 RMS(Int)= 0.00500904 Iteration 10 RMS(Cart)= 0.00000202 RMS(Int)= 0.00500963 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00500986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.519198 -1.736963 1.631589 2 6 0 -0.098950 -0.650131 1.377584 3 8 0 1.250811 -0.449961 1.080031 4 6 0 2.134437 -0.425220 2.135581 5 6 0 3.341209 0.106925 2.023374 6 1 0 4.018068 0.070171 2.864726 7 1 0 3.678162 0.563695 1.102139 8 1 0 1.777256 -0.908269 3.039498 9 6 0 -0.895498 0.616852 1.282385 10 1 0 -1.941627 0.424086 1.507298 11 1 0 -0.488442 1.360925 1.971455 12 1 0 -0.794687 1.027890 0.275317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192615 0.000000 3 O 2.256883 1.396589 0.000000 4 C 3.002741 2.369212 1.376805 0.000000 5 C 4.296063 3.581184 2.360039 1.323657 0.000000 6 H 5.037176 4.436245 3.333675 2.079695 1.080445 7 H 4.815721 3.976911 2.630593 2.104528 1.082058 8 H 2.818268 2.519671 2.080072 1.085348 2.123459 9 C 2.409147 1.499598 2.405344 3.315775 4.331141 10 H 2.590152 2.136872 3.337390 4.210743 5.317451 11 H 3.116627 2.132776 2.664385 3.177538 4.030068 12 H 3.091890 2.124805 2.648711 3.761898 4.583614 6 7 8 9 10 6 H 0.000000 7 H 1.861670 0.000000 8 H 2.451353 3.087633 0.000000 9 C 5.190935 4.577519 3.543593 0.000000 10 H 6.122567 5.636104 4.237085 1.087257 0.000000 11 H 4.772067 4.330344 3.379844 1.092775 1.790210 12 H 5.548412 4.572252 4.243147 1.092384 1.788248 11 12 11 H 0.000000 12 H 1.755444 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2017074 2.2478261 1.9134992 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5079982684 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.32D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.003154 -0.011522 0.012906 Rot= 0.999986 0.005145 -0.001244 0.000783 Ang= 0.61 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558370945 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000394850 0.000157442 0.002703642 2 6 0.001363653 -0.002202016 -0.000634132 3 8 -0.001311921 0.007021366 0.000534921 4 6 0.000621033 -0.004402318 0.000153627 5 6 -0.000128830 0.000036504 -0.000352631 6 1 -0.000100262 0.000117425 0.000031091 7 1 0.000055794 -0.000071431 0.000028873 8 1 -0.000197563 0.000000851 -0.000211813 9 6 0.000077893 -0.000452518 -0.002078594 10 1 0.000015607 -0.000124977 -0.000194407 11 1 0.000218997 -0.000415743 0.000021773 12 1 -0.000219551 0.000335416 -0.000002348 ------------------------------------------------------------------- Cartesian Forces: Max 0.007021366 RMS 0.001589239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004815220 RMS 0.001126542 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.00359 0.02576 0.03189 0.03546 Eigenvalues --- 0.04695 0.05355 0.05612 0.10321 0.10545 Eigenvalues --- 0.12460 0.12863 0.13433 0.14113 0.15182 Eigenvalues --- 0.18554 0.20852 0.25689 0.32587 0.33368 Eigenvalues --- 0.33809 0.34845 0.34943 0.35694 0.35959 Eigenvalues --- 0.36232 0.40708 0.61737 0.926601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60637536D-04 EMin= 1.43390261D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02426047 RMS(Int)= 0.00037047 Iteration 2 RMS(Cart)= 0.00045709 RMS(Int)= 0.00010131 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010131 Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00001003 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001038 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25372 0.00057 0.00000 0.00069 0.00069 2.25441 R2 2.63917 -0.00068 0.00000 -0.00279 -0.00279 2.63638 R3 2.83383 -0.00046 0.00000 -0.00080 -0.00080 2.83303 R4 2.60178 -0.00019 0.00000 0.00108 0.00108 2.60287 R5 2.50135 -0.00010 0.00000 -0.00034 -0.00034 2.50101 R6 2.05101 -0.00011 0.00000 -0.00053 -0.00053 2.05048 R7 2.04175 -0.00004 0.00000 -0.00016 -0.00016 2.04158 R8 2.04479 -0.00004 0.00000 -0.00014 -0.00014 2.04465 R9 2.05462 -0.00003 0.00000 -0.00001 -0.00001 2.05461 R10 2.06505 -0.00019 0.00000 0.00010 0.00010 2.06515 R11 2.06431 0.00011 0.00000 -0.00028 -0.00028 2.06402 A1 2.11361 0.00137 0.00000 0.00595 0.00557 2.11919 A2 2.20967 -0.00031 0.00000 -0.00204 -0.00239 2.20727 A3 1.95923 -0.00106 0.00000 -0.00561 -0.00597 1.95326 A4 2.04824 -0.00065 0.00000 0.00068 0.00068 2.04892 A5 2.12628 -0.00027 0.00000 -0.00121 -0.00122 2.12507 A6 2.00347 -0.00014 0.00000 -0.00146 -0.00146 2.00201 A7 2.15263 0.00041 0.00000 0.00281 0.00281 2.15544 A8 2.08456 -0.00007 0.00000 -0.00040 -0.00040 2.08416 A9 2.12443 0.00008 0.00000 0.00035 0.00035 2.12477 A10 2.07402 -0.00001 0.00000 0.00010 0.00010 2.07412 A11 1.92640 -0.00014 0.00000 0.00033 0.00033 1.92672 A12 1.91494 -0.00070 0.00000 -0.00213 -0.00213 1.91281 A13 1.90436 0.00070 0.00000 0.00094 0.00094 1.90530 A14 1.92696 0.00032 0.00000 -0.00042 -0.00042 1.92654 A15 1.92433 -0.00021 0.00000 0.00112 0.00112 1.92545 A16 1.86579 0.00003 0.00000 0.00016 0.00016 1.86596 D1 -1.36136 0.00476 0.00000 0.00000 0.00000 -1.36136 D2 1.81702 0.00482 0.00000 0.04689 0.04703 1.86405 D3 0.02688 0.00002 0.00000 0.00478 0.00473 0.03161 D4 2.15419 -0.00013 0.00000 0.00306 0.00301 2.15720 D5 -2.09025 -0.00009 0.00000 0.00259 0.00253 -2.08772 D6 3.12923 0.00001 0.00000 -0.04504 -0.04498 3.08425 D7 -1.02664 -0.00014 0.00000 -0.04676 -0.04670 -1.07334 D8 1.01211 -0.00010 0.00000 -0.04723 -0.04718 0.96493 D9 -2.81393 0.00003 0.00000 -0.01262 -0.01262 -2.82656 D10 0.36931 -0.00009 0.00000 -0.01631 -0.01630 0.35301 D11 -3.09900 -0.00019 0.00000 -0.00860 -0.00860 -3.10760 D12 0.02193 -0.00012 0.00000 -0.00560 -0.00560 0.01632 D13 -0.00267 -0.00007 0.00000 -0.00470 -0.00470 -0.00737 D14 3.11825 -0.00001 0.00000 -0.00171 -0.00170 3.11655 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.077560 0.001800 NO RMS Displacement 0.024338 0.001200 NO Predicted change in Energy=-1.324374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.519128 -1.732144 1.638827 2 6 0 -0.098876 -0.640905 1.402629 3 8 0 1.245292 -0.430233 1.094129 4 6 0 2.142213 -0.425412 2.139441 5 6 0 3.350518 0.100775 2.018097 6 1 0 4.035061 0.055811 2.852694 7 1 0 3.680190 0.563006 1.097039 8 1 0 1.790223 -0.915395 3.041324 9 6 0 -0.905102 0.616970 1.279030 10 1 0 -1.956259 0.413352 1.468039 11 1 0 -0.529485 1.363719 1.982986 12 1 0 -0.773104 1.030457 0.276742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192981 0.000000 3 O 2.259390 1.395113 0.000000 4 C 3.006808 2.368925 1.377377 0.000000 5 C 4.298557 3.581509 2.359589 1.323480 0.000000 6 H 5.040922 4.435936 3.333407 2.079226 1.080358 7 H 4.816172 3.977955 2.629688 2.104506 1.081984 8 H 2.822618 2.515821 2.079398 1.085068 2.124645 9 C 2.407648 1.499175 2.398961 3.333616 4.350054 10 H 2.587986 2.136729 3.331872 4.236954 5.344357 11 H 3.114952 2.130905 2.675475 3.219230 4.080525 12 H 3.090590 2.125007 2.622148 3.753435 4.571749 6 7 8 9 10 6 H 0.000000 7 H 1.861587 0.000000 8 H 2.453186 3.088347 0.000000 9 C 5.215029 4.589219 3.566314 0.000000 10 H 6.159628 5.650628 4.275151 1.087252 0.000000 11 H 4.827225 4.375776 3.419866 1.092830 1.789986 12 H 5.541112 4.552277 4.242629 1.092235 1.788816 11 12 11 H 0.000000 12 H 1.755473 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2576999 2.2400588 1.9055323 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4482640641 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.004727 0.005482 0.012299 Rot= 0.999999 0.000569 -0.000871 0.000385 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558500641 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000974293 0.000534432 0.005225626 2 6 -0.001182079 -0.002897123 -0.007770521 3 8 -0.000235503 0.006657885 0.002952575 4 6 0.000503083 -0.004400355 -0.000386692 5 6 -0.000061335 -0.000005310 -0.000064283 6 1 0.000035289 -0.000022331 -0.000006942 7 1 0.000005773 0.000019975 0.000020519 8 1 0.000009170 0.000036489 -0.000000931 9 6 0.000005939 0.000086416 0.000041278 10 1 0.000025347 -0.000019322 -0.000004127 11 1 -0.000057382 0.000008112 -0.000016808 12 1 -0.000022596 0.000001132 0.000010306 ------------------------------------------------------------------- Cartesian Forces: Max 0.007770521 RMS 0.002183311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006295292 RMS 0.001254667 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-04 DEPred=-1.32D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 1.8155D+00 2.8989D-01 Trust test= 9.79D-01 RLast= 9.66D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00358 0.02580 0.03192 0.03599 Eigenvalues --- 0.04692 0.05354 0.05620 0.10319 0.10548 Eigenvalues --- 0.12460 0.12868 0.13482 0.14120 0.15155 Eigenvalues --- 0.18551 0.20844 0.25701 0.32719 0.33367 Eigenvalues --- 0.33790 0.34862 0.34942 0.35694 0.35957 Eigenvalues --- 0.36221 0.40665 0.61733 0.925961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.52969590D-07 EMin= 1.43624795D-03 Quartic linear search produced a step of -0.01120. Iteration 1 RMS(Cart)= 0.00303045 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25441 0.00020 -0.00001 0.00026 0.00025 2.25466 R2 2.63638 0.00004 0.00003 -0.00018 -0.00015 2.63623 R3 2.83303 0.00009 0.00001 0.00034 0.00035 2.83338 R4 2.60287 -0.00003 -0.00001 -0.00001 -0.00002 2.60285 R5 2.50101 -0.00002 0.00000 -0.00003 -0.00003 2.50098 R6 2.05048 -0.00002 0.00001 -0.00010 -0.00009 2.05039 R7 2.04158 0.00002 0.00000 0.00004 0.00004 2.04162 R8 2.04465 -0.00001 0.00000 -0.00002 -0.00002 2.04463 R9 2.05461 -0.00002 0.00000 -0.00004 -0.00004 2.05457 R10 2.06515 -0.00002 -0.00000 -0.00010 -0.00010 2.06505 R11 2.06402 -0.00001 0.00000 -0.00004 -0.00004 2.06398 A1 2.11919 -0.00016 -0.00006 0.00007 0.00001 2.11920 A2 2.20727 0.00021 0.00003 -0.00061 -0.00058 2.20669 A3 1.95326 0.00014 0.00007 0.00054 0.00062 1.95388 A4 2.04892 -0.00004 -0.00001 -0.00012 -0.00012 2.04879 A5 2.12507 -0.00010 0.00001 -0.00052 -0.00050 2.12456 A6 2.00201 0.00006 0.00002 0.00033 0.00035 2.00236 A7 2.15544 0.00003 -0.00003 0.00019 0.00016 2.15560 A8 2.08416 0.00001 0.00000 0.00014 0.00015 2.08431 A9 2.12477 0.00001 -0.00000 0.00008 0.00007 2.12485 A10 2.07412 -0.00002 -0.00000 -0.00022 -0.00023 2.07389 A11 1.92672 -0.00006 -0.00000 -0.00070 -0.00070 1.92602 A12 1.91281 0.00008 0.00002 0.00066 0.00068 1.91349 A13 1.90530 0.00002 -0.00001 0.00029 0.00028 1.90558 A14 1.92654 -0.00002 0.00000 -0.00026 -0.00025 1.92629 A15 1.92545 -0.00000 -0.00001 -0.00012 -0.00013 1.92531 A16 1.86596 -0.00002 -0.00000 0.00017 0.00017 1.86612 D1 -1.36136 0.00630 -0.00000 0.00000 0.00000 -1.36136 D2 1.86405 0.00393 -0.00053 0.00004 -0.00049 1.86356 D3 0.03161 -0.00126 -0.00005 -0.00107 -0.00112 0.03048 D4 2.15720 -0.00127 -0.00003 -0.00141 -0.00145 2.15575 D5 -2.08772 -0.00123 -0.00003 -0.00067 -0.00070 -2.08841 D6 3.08425 0.00124 0.00050 -0.00107 -0.00056 3.08369 D7 -1.07334 0.00122 0.00052 -0.00141 -0.00089 -1.07423 D8 0.96493 0.00126 0.00053 -0.00067 -0.00014 0.96479 D9 -2.82656 -0.00003 0.00014 -0.00463 -0.00448 -2.83104 D10 0.35301 -0.00001 0.00018 -0.00483 -0.00464 0.34837 D11 -3.10760 0.00004 0.00010 0.00047 0.00057 -3.10703 D12 0.01632 0.00003 0.00006 0.00038 0.00044 0.01676 D13 -0.00737 0.00002 0.00005 0.00069 0.00074 -0.00663 D14 3.11655 0.00001 0.00002 0.00059 0.00061 3.11716 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.009365 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-3.646555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.517682 -1.732256 1.636906 2 6 0 -0.098129 -0.640394 1.401673 3 8 0 1.245967 -0.428422 1.094120 4 6 0 2.142142 -0.423612 2.140059 5 6 0 3.351750 0.099319 2.017791 6 1 0 4.036264 0.054286 2.852434 7 1 0 3.682729 0.558901 1.095889 8 1 0 1.788518 -0.910440 3.042953 9 6 0 -0.906046 0.616743 1.279352 10 1 0 -1.956902 0.410682 1.467256 11 1 0 -0.532781 1.363219 1.984766 12 1 0 -0.774289 1.031973 0.277777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193115 0.000000 3 O 2.259438 1.395033 0.000000 4 C 3.006721 2.368759 1.377367 0.000000 5 C 4.297934 3.581681 2.359236 1.323464 0.000000 6 H 5.040601 4.436270 3.333231 2.079318 1.080378 7 H 4.815138 3.978278 2.629185 2.104527 1.081974 8 H 2.823280 2.515186 2.079580 1.085019 2.124679 9 C 2.407586 1.499362 2.399550 3.333857 4.352223 10 H 2.586952 2.136375 3.331921 4.236847 5.346197 11 H 3.114996 2.131522 2.677158 3.220573 4.085109 12 H 3.090962 2.125358 2.623090 3.753983 4.574023 6 7 8 9 10 6 H 0.000000 7 H 1.861471 0.000000 8 H 2.453437 3.088374 0.000000 9 C 5.217027 4.592805 3.564162 0.000000 10 H 6.161475 5.653788 4.272746 1.087230 0.000000 11 H 4.831390 4.382642 3.417267 1.092777 1.789767 12 H 5.543117 4.556107 4.241125 1.092213 1.788698 11 12 11 H 0.000000 12 H 1.755523 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2617384 2.2391907 1.9052847 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4400261266 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000982 0.002364 -0.000312 Rot= 1.000000 -0.000341 0.000051 -0.000098 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558500983 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001067576 0.000697964 0.005152776 2 6 -0.001297141 -0.002968533 -0.007655624 3 8 -0.000362781 0.006645818 0.002984069 4 6 0.000578775 -0.004363214 -0.000480093 5 6 0.000003560 0.000000779 0.000003654 6 1 0.000004673 0.000002478 0.000003297 7 1 -0.000001262 -0.000000718 0.000002041 8 1 0.000003094 0.000001478 -0.000001490 9 6 0.000003336 -0.000018535 -0.000005791 10 1 -0.000001332 0.000000329 -0.000006156 11 1 0.000002550 -0.000001714 0.000002680 12 1 -0.000001048 0.000003869 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.007655624 RMS 0.002173631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006284613 RMS 0.001251478 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.42D-07 DEPred=-3.65D-07 R= 9.37D-01 Trust test= 9.37D-01 RLast= 7.13D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00142 0.00389 0.02567 0.03185 0.03610 Eigenvalues --- 0.04706 0.05356 0.05613 0.10302 0.10536 Eigenvalues --- 0.12380 0.12917 0.13352 0.14254 0.15157 Eigenvalues --- 0.18587 0.20823 0.25774 0.32727 0.33367 Eigenvalues --- 0.33760 0.34855 0.34934 0.35694 0.35952 Eigenvalues --- 0.36187 0.40829 0.61806 0.920331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.62261646D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06563 -0.06563 Iteration 1 RMS(Cart)= 0.00081164 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25466 0.00000 0.00002 -0.00001 0.00000 2.25466 R2 2.63623 0.00001 -0.00001 0.00004 0.00003 2.63626 R3 2.83338 -0.00001 0.00002 -0.00008 -0.00006 2.83332 R4 2.60285 0.00001 -0.00000 0.00001 0.00001 2.60286 R5 2.50098 0.00001 -0.00000 0.00001 0.00001 2.50099 R6 2.05039 -0.00000 -0.00001 0.00000 -0.00001 2.05038 R7 2.04162 0.00000 0.00000 0.00001 0.00001 2.04163 R8 2.04463 -0.00000 -0.00000 -0.00000 -0.00000 2.04463 R9 2.05457 0.00000 -0.00000 -0.00000 -0.00000 2.05456 R10 2.06505 0.00000 -0.00001 0.00004 0.00003 2.06508 R11 2.06398 0.00000 -0.00000 -0.00002 -0.00002 2.06397 A1 2.11920 -0.00015 0.00000 -0.00001 -0.00001 2.11919 A2 2.20669 0.00029 -0.00004 0.00003 -0.00001 2.20669 A3 1.95388 0.00006 0.00004 -0.00003 0.00001 1.95389 A4 2.04879 0.00001 -0.00001 0.00009 0.00008 2.04887 A5 2.12456 0.00000 -0.00003 0.00004 0.00001 2.12457 A6 2.00236 0.00000 0.00002 -0.00002 0.00000 2.00236 A7 2.15560 -0.00001 0.00001 -0.00002 -0.00001 2.15559 A8 2.08431 0.00001 0.00001 0.00003 0.00004 2.08435 A9 2.12485 -0.00000 0.00000 -0.00003 -0.00003 2.12482 A10 2.07389 -0.00000 -0.00001 0.00000 -0.00001 2.07388 A11 1.92602 0.00000 -0.00005 0.00007 0.00002 1.92604 A12 1.91349 -0.00001 0.00004 -0.00018 -0.00014 1.91335 A13 1.90558 0.00001 0.00002 0.00012 0.00014 1.90572 A14 1.92629 0.00000 -0.00002 -0.00005 -0.00007 1.92622 A15 1.92531 -0.00000 -0.00001 0.00009 0.00008 1.92539 A16 1.86612 -0.00000 0.00001 -0.00004 -0.00003 1.86609 D1 -1.36136 0.00628 0.00000 0.00000 0.00000 -1.36136 D2 1.86356 0.00394 -0.00003 0.00008 0.00005 1.86360 D3 0.03048 -0.00123 -0.00007 -0.00141 -0.00148 0.02900 D4 2.15575 -0.00123 -0.00009 -0.00155 -0.00164 2.15411 D5 -2.08841 -0.00123 -0.00005 -0.00163 -0.00168 -2.09009 D6 3.08369 0.00123 -0.00004 -0.00149 -0.00153 3.08216 D7 -1.07423 0.00123 -0.00006 -0.00163 -0.00169 -1.07592 D8 0.96479 0.00123 -0.00001 -0.00172 -0.00173 0.96306 D9 -2.83104 0.00000 -0.00029 0.00078 0.00049 -2.83055 D10 0.34837 0.00000 -0.00030 0.00078 0.00047 0.34884 D11 -3.10703 -0.00000 0.00004 -0.00004 -0.00000 -3.10703 D12 0.01676 -0.00000 0.00003 -0.00001 0.00001 0.01678 D13 -0.00663 -0.00000 0.00005 -0.00003 0.00001 -0.00661 D14 3.11716 0.00000 0.00004 -0.00001 0.00003 3.11719 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-2.502314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.517975 -1.732152 1.637632 2 6 0 -0.098267 -0.640437 1.401989 3 8 0 1.245855 -0.428801 1.094243 4 6 0 2.142204 -0.423770 2.140038 5 6 0 3.351691 0.099403 2.017567 6 1 0 4.036374 0.054556 2.852090 7 1 0 3.682405 0.559030 1.095594 8 1 0 1.788827 -0.910624 3.043011 9 6 0 -0.905989 0.616748 1.279256 10 1 0 -1.957078 0.410650 1.465806 11 1 0 -0.533550 1.362761 1.985618 12 1 0 -0.772956 1.032636 0.278132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193116 0.000000 3 O 2.259446 1.395049 0.000000 4 C 3.006797 2.368833 1.377372 0.000000 5 C 4.298053 3.581691 2.359252 1.323468 0.000000 6 H 5.040767 4.436335 3.333265 2.079350 1.080385 7 H 4.815238 3.978201 2.629180 2.104514 1.081972 8 H 2.823355 2.515368 2.079584 1.085017 2.124672 9 C 2.407554 1.499330 2.399549 3.333932 4.352079 10 H 2.586917 2.136360 3.331894 4.237329 5.346432 11 H 3.114454 2.131407 2.677784 3.221055 4.085608 12 H 3.091489 2.125425 2.622486 3.753128 4.572665 6 7 8 9 10 6 H 0.000000 7 H 1.861469 0.000000 8 H 2.453465 3.088357 0.000000 9 C 5.216974 4.592432 3.564510 0.000000 10 H 6.161984 5.653569 4.273774 1.087228 0.000000 11 H 4.831809 4.383196 3.417571 1.092792 1.789735 12 H 5.541801 4.554426 4.240701 1.092203 1.788737 11 12 11 H 0.000000 12 H 1.755507 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2615784 2.2391981 1.9052551 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4392386256 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000283 -0.000751 0.000170 Rot= 1.000000 0.000125 -0.000033 0.000033 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.558501007 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001069564 0.000699505 0.005158218 2 6 -0.001286473 -0.002992678 -0.007672302 3 8 -0.000360407 0.006655861 0.002987803 4 6 0.000576298 -0.004361221 -0.000473851 5 6 0.000000397 -0.000000338 0.000001266 6 1 -0.000000038 -0.000000074 0.000000486 7 1 0.000000356 0.000000081 0.000000661 8 1 -0.000000084 -0.000000290 -0.000000001 9 6 0.000002630 -0.000000180 -0.000002604 10 1 -0.000001162 0.000000564 -0.000000562 11 1 -0.000000252 -0.000000404 0.000001089 12 1 -0.000000829 -0.000000826 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.007672302 RMS 0.002177219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006290265 RMS 0.001252592 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.47D-08 DEPred=-2.50D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 4.05D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00147 0.00390 0.02569 0.03185 0.03598 Eigenvalues --- 0.04708 0.05358 0.05613 0.10307 0.10531 Eigenvalues --- 0.12420 0.12889 0.13385 0.14288 0.15178 Eigenvalues --- 0.18596 0.20827 0.25643 0.32731 0.33369 Eigenvalues --- 0.33736 0.34866 0.34949 0.35694 0.35934 Eigenvalues --- 0.36131 0.40796 0.61777 0.918101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.44414347D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97244 0.02395 0.00362 Iteration 1 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25466 0.00000 -0.00000 0.00000 0.00000 2.25466 R2 2.63626 0.00000 -0.00000 0.00001 0.00001 2.63627 R3 2.83332 -0.00000 0.00000 -0.00000 -0.00000 2.83332 R4 2.60286 0.00000 -0.00000 0.00000 0.00000 2.60286 R5 2.50099 0.00000 -0.00000 0.00000 0.00000 2.50099 R6 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R7 2.04163 -0.00000 -0.00000 0.00000 -0.00000 2.04163 R8 2.04463 0.00000 0.00000 0.00000 0.00000 2.04463 R9 2.05456 0.00000 0.00000 0.00000 0.00000 2.05457 R10 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R11 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06396 A1 2.11919 -0.00015 0.00000 -0.00000 -0.00000 2.11918 A2 2.20669 0.00029 0.00000 -0.00000 0.00000 2.20669 A3 1.95389 0.00005 -0.00000 0.00000 0.00000 1.95389 A4 2.04887 -0.00000 -0.00000 -0.00002 -0.00002 2.04885 A5 2.12457 0.00000 0.00000 0.00000 0.00000 2.12458 A6 2.00236 -0.00000 -0.00000 0.00000 0.00000 2.00236 A7 2.15559 -0.00000 -0.00000 -0.00000 -0.00000 2.15558 A8 2.08435 0.00000 -0.00000 0.00000 0.00000 2.08435 A9 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A10 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A11 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A12 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91336 A13 1.90572 0.00000 -0.00000 0.00000 -0.00000 1.90572 A14 1.92622 -0.00000 0.00000 -0.00001 -0.00001 1.92621 A15 1.92539 -0.00000 -0.00000 -0.00001 -0.00001 1.92538 A16 1.86609 0.00000 0.00000 0.00002 0.00002 1.86611 D1 -1.36136 0.00629 -0.00000 0.00000 0.00000 -1.36136 D2 1.86360 0.00394 0.00000 0.00002 0.00001 1.86362 D3 0.02900 -0.00123 0.00004 0.00001 0.00005 0.02906 D4 2.15411 -0.00124 0.00005 -0.00001 0.00005 2.15416 D5 -2.09009 -0.00123 0.00005 0.00002 0.00007 -2.09003 D6 3.08216 0.00124 0.00004 -0.00000 0.00004 3.08220 D7 -1.07592 0.00123 0.00005 -0.00002 0.00003 -1.07589 D8 0.96306 0.00124 0.00005 0.00001 0.00005 0.96311 D9 -2.83055 -0.00000 0.00000 -0.00000 -0.00000 -2.83055 D10 0.34884 0.00000 0.00000 0.00001 0.00001 0.34885 D11 -3.10703 0.00000 -0.00000 0.00001 0.00001 -3.10703 D12 0.01678 0.00000 -0.00000 0.00001 0.00001 0.01678 D13 -0.00661 -0.00000 -0.00000 -0.00000 -0.00001 -0.00662 D14 3.11719 -0.00000 -0.00000 -0.00000 -0.00001 3.11719 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-3.219094D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1931 -DE/DX = 0.0 ! ! R2 R(2,3) 1.395 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4993 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3774 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3235 -DE/DX = 0.0 ! ! R6 R(4,8) 1.085 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4204 -DE/DX = -0.0002 ! ! A2 A(1,2,9) 126.4338 -DE/DX = 0.0003 ! ! A3 A(3,2,9) 111.9498 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.3917 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.7291 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.7269 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.5061 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4242 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7434 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8247 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3541 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.6271 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.1897 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.3641 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.3168 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -77.9999 -DE/DX = 0.0063 ! ! D2 D(9,2,3,4) 106.7766 -DE/DX = 0.0039 ! ! D3 D(1,2,9,10) 1.6618 -DE/DX = -0.0012 ! ! D4 D(1,2,9,11) 123.4214 -DE/DX = -0.0012 ! ! D5 D(1,2,9,12) -119.7535 -DE/DX = -0.0012 ! ! D6 D(3,2,9,10) 176.5947 -DE/DX = 0.0012 ! ! D7 D(3,2,9,11) -61.6458 -DE/DX = 0.0012 ! ! D8 D(3,2,9,12) 55.1794 -DE/DX = 0.0012 ! ! D9 D(2,3,4,5) -162.1786 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 19.987 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -178.0198 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.9612 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.379 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.6021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02697417 RMS(Int)= 0.01015894 Iteration 2 RMS(Cart)= 0.00045892 RMS(Int)= 0.01015218 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.01015218 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01015218 Iteration 1 RMS(Cart)= 0.01037365 RMS(Int)= 0.00391678 Iteration 2 RMS(Cart)= 0.00399848 RMS(Int)= 0.00435643 Iteration 3 RMS(Cart)= 0.00154279 RMS(Int)= 0.00472510 Iteration 4 RMS(Cart)= 0.00059554 RMS(Int)= 0.00488967 Iteration 5 RMS(Cart)= 0.00022993 RMS(Int)= 0.00495611 Iteration 6 RMS(Cart)= 0.00008878 RMS(Int)= 0.00498217 Iteration 7 RMS(Cart)= 0.00003428 RMS(Int)= 0.00499229 Iteration 8 RMS(Cart)= 0.00001324 RMS(Int)= 0.00499621 Iteration 9 RMS(Cart)= 0.00000511 RMS(Int)= 0.00499772 Iteration 10 RMS(Cart)= 0.00000197 RMS(Int)= 0.00499831 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00499854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.488179 -1.709700 1.696209 2 6 0 -0.094872 -0.620995 1.406736 3 8 0 1.246289 -0.392775 1.097867 4 6 0 2.151737 -0.436966 2.134948 5 6 0 3.359560 0.093303 2.027395 6 1 0 4.051559 0.009183 2.852867 7 1 0 3.681725 0.597445 1.125797 8 1 0 1.806780 -0.967423 3.016447 9 6 0 -0.922929 0.620807 1.264254 10 1 0 -1.967842 0.404535 1.472804 11 1 0 -0.550622 1.390375 1.945010 12 1 0 -0.811664 1.012211 0.250642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193216 0.000000 3 O 2.258469 1.395061 0.000000 4 C 2.963360 2.368842 1.377434 0.000000 5 C 4.262112 3.581695 2.359281 1.323476 0.000000 6 H 4.990153 4.436362 3.333336 2.079369 1.080436 7 H 4.799623 3.978216 2.629194 2.104578 1.082047 8 H 2.749698 2.515445 2.079740 1.085091 2.124733 9 C 2.409743 1.499351 2.400112 3.366090 4.381822 10 H 2.590232 2.136374 3.332704 4.256464 5.365226 11 H 3.110670 2.131445 2.669488 3.267721 4.120523 12 H 3.098888 2.125490 2.631909 3.799009 4.626052 6 7 8 9 10 6 H 0.000000 7 H 1.861612 0.000000 8 H 2.453476 3.088492 0.000000 9 C 5.257690 4.606794 3.611644 0.000000 10 H 6.188219 5.663500 4.302659 1.087248 0.000000 11 H 4.889986 4.383219 3.502076 1.092829 1.789796 12 H 5.606119 4.596571 4.292421 1.092239 1.788770 11 12 11 H 0.000000 12 H 1.755572 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.2727702 2.2444920 1.9040562 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4922972791 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.23D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.002840 -0.011650 0.013705 Rot= 0.999985 0.005302 -0.001290 0.000857 Ang= 0.63 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559584879 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000167869 0.000431978 0.004098771 2 6 0.001290377 -0.003067309 -0.003003400 3 8 -0.001668830 0.008775835 0.001889777 4 6 0.000807602 -0.005571483 -0.000246626 5 6 -0.000155773 0.000042971 -0.000386937 6 1 -0.000097745 0.000124594 0.000040711 7 1 0.000065131 -0.000075909 0.000018773 8 1 -0.000201484 0.000041445 -0.000227273 9 6 0.000129540 -0.000481023 -0.002009857 10 1 0.000034401 -0.000133858 -0.000186546 11 1 0.000196723 -0.000404574 0.000030748 12 1 -0.000232073 0.000317335 -0.000018140 ------------------------------------------------------------------- Cartesian Forces: Max 0.008775835 RMS 0.002089931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006409555 RMS 0.001416279 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00147 0.00390 0.02569 0.03185 0.03600 Eigenvalues --- 0.04707 0.05358 0.05613 0.10306 0.10531 Eigenvalues --- 0.12419 0.12885 0.13385 0.14291 0.15176 Eigenvalues --- 0.18608 0.20827 0.25654 0.32740 0.33371 Eigenvalues --- 0.33770 0.34872 0.34952 0.35694 0.35938 Eigenvalues --- 0.36141 0.40799 0.61778 0.918101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.53972036D-04 EMin= 1.46963659D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02722449 RMS(Int)= 0.00042864 Iteration 2 RMS(Cart)= 0.00057725 RMS(Int)= 0.00009614 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009614 Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001011 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001046 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25485 0.00066 0.00000 0.00120 0.00120 2.25605 R2 2.63628 -0.00090 0.00000 -0.00346 -0.00346 2.63282 R3 2.83336 -0.00044 0.00000 -0.00050 -0.00050 2.83287 R4 2.60297 -0.00016 0.00000 0.00117 0.00117 2.60414 R5 2.50101 -0.00011 0.00000 -0.00033 -0.00033 2.50068 R6 2.05052 -0.00014 0.00000 -0.00079 -0.00079 2.04974 R7 2.04173 -0.00004 0.00000 -0.00011 -0.00011 2.04162 R8 2.04477 -0.00003 0.00000 -0.00015 -0.00015 2.04462 R9 2.05460 -0.00004 0.00000 0.00004 0.00004 2.05464 R10 2.06515 -0.00020 0.00000 -0.00002 -0.00002 2.06513 R11 2.06403 0.00011 0.00000 -0.00037 -0.00037 2.06366 A1 2.11748 0.00137 0.00000 0.00551 0.00515 2.12263 A2 2.21018 -0.00028 0.00000 -0.00265 -0.00298 2.20719 A3 1.95455 -0.00106 0.00000 -0.00485 -0.00520 1.94936 A4 2.04880 -0.00062 0.00000 0.00072 0.00072 2.04952 A5 2.12452 -0.00033 0.00000 -0.00199 -0.00199 2.12253 A6 2.00243 -0.00011 0.00000 -0.00087 -0.00087 2.00156 A7 2.15557 0.00044 0.00000 0.00300 0.00299 2.15857 A8 2.08430 -0.00007 0.00000 -0.00008 -0.00008 2.08422 A9 2.12481 0.00009 0.00000 0.00043 0.00043 2.12524 A10 2.07394 -0.00002 0.00000 -0.00031 -0.00031 2.07363 A11 1.92602 -0.00016 0.00000 -0.00055 -0.00055 1.92547 A12 1.91334 -0.00066 0.00000 -0.00109 -0.00109 1.91226 A13 1.90575 0.00069 0.00000 0.00130 0.00130 1.90705 A14 1.92624 0.00031 0.00000 -0.00101 -0.00101 1.92523 A15 1.92537 -0.00020 0.00000 0.00050 0.00050 1.92587 A16 1.86610 0.00003 0.00000 0.00090 0.00090 1.86701 D1 -1.25664 0.00641 0.00000 0.00000 0.00000 -1.25664 D2 1.92935 0.00582 0.00000 0.04560 0.04574 1.97509 D3 0.00846 -0.00033 0.00000 0.00455 0.00450 0.01296 D4 2.13357 -0.00048 0.00000 0.00222 0.00216 2.13573 D5 -2.11061 -0.00042 0.00000 0.00343 0.00338 -2.10723 D6 3.10279 0.00035 0.00000 -0.04375 -0.04369 3.05910 D7 -1.05529 0.00019 0.00000 -0.04608 -0.04602 -1.10131 D8 0.98372 0.00025 0.00000 -0.04486 -0.04481 0.93891 D9 -2.83054 -0.00001 0.00000 -0.02579 -0.02579 -2.85633 D10 0.34886 -0.00014 0.00000 -0.02988 -0.02988 0.31898 D11 -3.10703 -0.00020 0.00000 -0.00884 -0.00884 -3.11586 D12 0.01678 -0.00013 0.00000 -0.00565 -0.00565 0.01113 D13 -0.00662 -0.00008 0.00000 -0.00447 -0.00447 -0.01109 D14 3.11719 -0.00001 0.00000 -0.00128 -0.00128 3.11591 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.090776 0.001800 NO RMS Displacement 0.027270 0.001200 NO Predicted change in Energy=-1.293861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.484187 -1.705669 1.696688 2 6 0 -0.093311 -0.609790 1.429220 3 8 0 1.241905 -0.367315 1.113795 4 6 0 2.158572 -0.431726 2.140733 5 6 0 3.371717 0.083112 2.020933 6 1 0 4.070295 -0.008486 2.839966 7 1 0 3.691044 0.584415 1.116842 8 1 0 1.813918 -0.960241 3.023005 9 6 0 -0.934258 0.619874 1.261891 10 1 0 -1.982411 0.386601 1.432528 11 1 0 -0.598659 1.390539 1.960247 12 1 0 -0.793085 1.018687 0.255128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193849 0.000000 3 O 2.260608 1.393229 0.000000 4 C 2.967202 2.368319 1.378053 0.000000 5 C 4.262965 3.582828 2.358365 1.323303 0.000000 6 H 4.993078 4.437047 3.332899 2.079121 1.080378 7 H 4.797214 3.980584 2.627563 2.104606 1.081969 8 H 2.756096 2.510078 2.079385 1.084674 2.125905 9 C 2.408270 1.499088 2.394193 3.382872 4.405188 10 H 2.586900 2.135768 3.326589 4.280065 5.394906 11 H 3.109513 2.130418 2.682202 3.309917 4.180542 12 H 3.097681 2.126055 2.607584 3.790974 4.619409 6 7 8 9 10 6 H 0.000000 7 H 1.861322 0.000000 8 H 2.455724 3.089178 0.000000 9 C 5.284951 4.627712 3.626398 0.000000 10 H 6.226735 5.685673 4.330787 1.087271 0.000000 11 H 4.952809 4.445529 3.532160 1.092818 1.789175 12 H 5.602583 4.586781 4.286463 1.092041 1.788938 11 12 11 H 0.000000 12 H 1.755991 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3449010 2.2351642 1.8956155 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4314858432 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.23D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.002263 0.013371 0.011706 Rot= 1.000000 -0.000589 -0.000680 0.000067 Ang= -0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559713373 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001220683 0.001173320 0.006470296 2 6 -0.001299272 -0.004185032 -0.009854620 3 8 -0.000615471 0.008395628 0.004396855 4 6 0.000802872 -0.005393359 -0.001026253 5 6 -0.000016013 -0.000001301 0.000000269 6 1 -0.000006886 -0.000002703 0.000005068 7 1 -0.000006570 -0.000001268 -0.000001346 8 1 -0.000018908 -0.000008603 0.000006366 9 6 -0.000119781 -0.000002193 0.000048182 10 1 0.000034853 -0.000015398 -0.000006366 11 1 -0.000003069 0.000009238 -0.000035444 12 1 0.000027560 0.000031670 -0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854620 RMS 0.002799075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007900219 RMS 0.001573092 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-04 DEPred=-1.29D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 1.8155D+00 2.9926D-01 Trust test= 9.93D-01 RLast= 9.98D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00392 0.02569 0.03184 0.03623 Eigenvalues --- 0.04706 0.05365 0.05607 0.10304 0.10530 Eigenvalues --- 0.12415 0.12883 0.13397 0.14284 0.15200 Eigenvalues --- 0.18593 0.20830 0.25599 0.32717 0.33365 Eigenvalues --- 0.33746 0.34876 0.34945 0.35695 0.35936 Eigenvalues --- 0.36138 0.40763 0.61774 0.918271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.95670900D-07 EMin= 1.46933321D-03 Quartic linear search produced a step of 0.00443. Iteration 1 RMS(Cart)= 0.00119096 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25605 -0.00003 0.00001 0.00005 0.00006 2.25610 R2 2.63282 -0.00011 -0.00002 -0.00061 -0.00063 2.63219 R3 2.83287 0.00005 -0.00000 0.00032 0.00032 2.83318 R4 2.60414 -0.00000 0.00001 0.00008 0.00008 2.60422 R5 2.50068 -0.00003 -0.00000 -0.00008 -0.00008 2.50060 R6 2.04974 0.00001 -0.00000 0.00005 0.00004 2.04978 R7 2.04162 -0.00000 -0.00000 -0.00001 -0.00001 2.04161 R8 2.04462 -0.00000 -0.00000 -0.00000 -0.00000 2.04462 R9 2.05464 -0.00003 0.00000 -0.00011 -0.00011 2.05453 R10 2.06513 -0.00002 -0.00000 -0.00002 -0.00002 2.06511 R11 2.06366 0.00002 -0.00000 0.00005 0.00005 2.06370 A1 2.12263 -0.00007 0.00002 0.00055 0.00057 2.12320 A2 2.20719 0.00026 -0.00001 -0.00081 -0.00083 2.20637 A3 1.94936 0.00007 -0.00002 0.00029 0.00027 1.94963 A4 2.04952 0.00002 0.00000 0.00020 0.00020 2.04972 A5 2.12253 0.00001 -0.00001 0.00001 0.00000 2.12253 A6 2.00156 -0.00002 -0.00000 -0.00020 -0.00020 2.00136 A7 2.15857 0.00001 0.00001 0.00019 0.00020 2.15876 A8 2.08422 -0.00001 -0.00000 -0.00005 -0.00005 2.08417 A9 2.12524 -0.00000 0.00000 -0.00005 -0.00005 2.12520 A10 2.07363 0.00001 -0.00000 0.00010 0.00009 2.07373 A11 1.92547 -0.00003 -0.00000 -0.00024 -0.00024 1.92523 A12 1.91226 0.00003 -0.00000 0.00010 0.00009 1.91235 A13 1.90705 0.00001 0.00001 0.00017 0.00018 1.90723 A14 1.92523 0.00001 -0.00000 0.00006 0.00006 1.92528 A15 1.92587 0.00002 0.00000 0.00030 0.00030 1.92617 A16 1.86701 -0.00003 0.00000 -0.00040 -0.00039 1.86661 D1 -1.25664 0.00790 0.00000 0.00000 0.00000 -1.25664 D2 1.97509 0.00495 0.00020 -0.00027 -0.00007 1.97502 D3 0.01296 -0.00156 0.00002 -0.00193 -0.00191 0.01104 D4 2.13573 -0.00155 0.00001 -0.00194 -0.00194 2.13380 D5 -2.10723 -0.00157 0.00001 -0.00227 -0.00225 -2.10948 D6 3.05910 0.00155 -0.00019 -0.00156 -0.00175 3.05735 D7 -1.10131 0.00156 -0.00020 -0.00157 -0.00177 -1.10309 D8 0.93891 0.00154 -0.00020 -0.00189 -0.00209 0.93682 D9 -2.85633 0.00001 -0.00011 0.00175 0.00163 -2.85470 D10 0.31898 0.00000 -0.00013 0.00185 0.00172 0.32071 D11 -3.11586 -0.00000 -0.00004 0.00024 0.00020 -3.11567 D12 0.01113 -0.00000 -0.00003 0.00015 0.00013 0.01126 D13 -0.01109 0.00000 -0.00002 0.00011 0.00009 -0.01100 D14 3.11591 0.00000 -0.00001 0.00003 0.00002 3.11593 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003108 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-2.192859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.485187 -1.705171 1.698110 2 6 0 -0.093201 -0.609894 1.429667 3 8 0 1.241768 -0.368338 1.113963 4 6 0 2.158773 -0.432336 2.140684 5 6 0 3.371441 0.083478 2.020738 6 1 0 4.070319 -0.008002 2.839523 7 1 0 3.690062 0.585399 1.116741 8 1 0 1.814590 -0.961512 3.022771 9 6 0 -0.934003 0.619987 1.261698 10 1 0 -1.982252 0.386450 1.431006 11 1 0 -0.599329 1.390455 1.960699 12 1 0 -0.791440 1.019483 0.255376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193878 0.000000 3 O 2.260690 1.392896 0.000000 4 C 2.967575 2.368218 1.378096 0.000000 5 C 4.263441 3.582440 2.358365 1.323260 0.000000 6 H 4.993580 4.436763 3.332882 2.079049 1.080374 7 H 4.797645 3.979915 2.627502 2.104540 1.081968 8 H 2.756216 2.510236 2.079310 1.084697 2.125997 9 C 2.407955 1.499256 2.394282 3.383084 4.404637 10 H 2.586006 2.135700 3.326338 4.280437 5.394590 11 H 3.108839 2.130623 2.683272 3.310904 4.180767 12 H 3.098227 2.126351 2.607135 3.790240 4.617596 6 7 8 9 10 6 H 0.000000 7 H 1.861370 0.000000 8 H 2.455825 3.089220 0.000000 9 C 5.284613 4.626465 3.627296 0.000000 10 H 6.226807 5.684495 4.332058 1.087212 0.000000 11 H 4.953143 4.445138 3.533660 1.092808 1.789155 12 H 5.600914 4.584129 4.286515 1.092065 1.789098 11 12 11 H 0.000000 12 H 1.755748 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3448785 2.2352299 1.8956094 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4338365380 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.24D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000424 -0.001503 0.000258 Rot= 1.000000 0.000262 -0.000046 0.000092 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559713592 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001332147 0.001123876 0.006460447 2 6 -0.001585056 -0.004097022 -0.009813326 3 8 -0.000492134 0.008402436 0.004359285 4 6 0.000741283 -0.005435071 -0.000997494 5 6 0.000002635 0.000003019 -0.000006249 6 1 -0.000000727 0.000002444 0.000003855 7 1 -0.000000002 -0.000001079 0.000001007 8 1 -0.000001312 0.000004774 0.000002189 9 6 -0.000003234 -0.000004809 -0.000006898 10 1 0.000002032 -0.000002192 -0.000003718 11 1 0.000000530 0.000001407 -0.000000214 12 1 0.000003837 0.000002217 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009813326 RMS 0.002795362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007912720 RMS 0.001574890 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.20D-07 DEPred=-2.19D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.55D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00146 0.00402 0.02569 0.03185 0.03629 Eigenvalues --- 0.04701 0.05355 0.05587 0.10290 0.10521 Eigenvalues --- 0.12422 0.12850 0.13390 0.14286 0.15212 Eigenvalues --- 0.18628 0.21032 0.25333 0.32588 0.33390 Eigenvalues --- 0.33697 0.34870 0.34913 0.35694 0.35930 Eigenvalues --- 0.36132 0.40737 0.61823 0.916071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.38688911D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47289 -0.47289 Iteration 1 RMS(Cart)= 0.00117105 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25610 -0.00002 0.00003 -0.00005 -0.00002 2.25608 R2 2.63219 -0.00001 -0.00030 0.00028 -0.00002 2.63217 R3 2.83318 -0.00000 0.00015 -0.00016 -0.00001 2.83318 R4 2.60422 0.00000 0.00004 -0.00004 -0.00000 2.60422 R5 2.50060 0.00000 -0.00004 0.00005 0.00001 2.50061 R6 2.04978 -0.00000 0.00002 -0.00003 -0.00001 2.04977 R7 2.04161 0.00000 -0.00000 0.00001 0.00000 2.04161 R8 2.04462 -0.00000 -0.00000 -0.00000 -0.00000 2.04462 R9 2.05453 -0.00000 -0.00005 0.00004 -0.00001 2.05453 R10 2.06511 0.00000 -0.00001 0.00004 0.00003 2.06514 R11 2.06370 -0.00000 0.00002 -0.00004 -0.00002 2.06368 A1 2.12320 -0.00020 0.00027 -0.00025 0.00002 2.12322 A2 2.20637 0.00040 -0.00039 0.00039 -0.00001 2.20636 A3 1.94963 0.00006 0.00013 -0.00015 -0.00002 1.94961 A4 2.04972 -0.00000 0.00010 -0.00005 0.00004 2.04977 A5 2.12253 -0.00001 0.00000 -0.00002 -0.00002 2.12251 A6 2.00136 0.00000 -0.00010 0.00013 0.00004 2.00139 A7 2.15876 0.00000 0.00009 -0.00010 -0.00001 2.15876 A8 2.08417 -0.00000 -0.00002 0.00002 -0.00001 2.08416 A9 2.12520 0.00000 -0.00002 0.00002 -0.00000 2.12520 A10 2.07373 0.00000 0.00004 -0.00004 0.00001 2.07374 A11 1.92523 -0.00000 -0.00011 0.00011 0.00000 1.92523 A12 1.91235 -0.00000 0.00004 -0.00014 -0.00010 1.91225 A13 1.90723 0.00000 0.00009 0.00001 0.00009 1.90732 A14 1.92528 0.00000 0.00003 -0.00010 -0.00008 1.92521 A15 1.92617 0.00000 0.00014 -0.00002 0.00012 1.92629 A16 1.86661 -0.00000 -0.00018 0.00014 -0.00004 1.86657 D1 -1.25664 0.00791 0.00000 0.00000 0.00000 -1.25664 D2 1.97502 0.00494 -0.00003 0.00009 0.00006 1.97508 D3 0.01104 -0.00155 -0.00090 -0.00054 -0.00144 0.00960 D4 2.13380 -0.00155 -0.00092 -0.00069 -0.00160 2.13220 D5 -2.10948 -0.00155 -0.00106 -0.00059 -0.00165 -2.11114 D6 3.05735 0.00155 -0.00083 -0.00067 -0.00150 3.05584 D7 -1.10309 0.00155 -0.00084 -0.00082 -0.00166 -1.10474 D8 0.93682 0.00155 -0.00099 -0.00072 -0.00171 0.93511 D9 -2.85470 -0.00000 0.00077 -0.00191 -0.00114 -2.85584 D10 0.32071 -0.00001 0.00081 -0.00214 -0.00133 0.31938 D11 -3.11567 -0.00000 0.00009 -0.00033 -0.00024 -3.11591 D12 0.01126 -0.00000 0.00006 -0.00022 -0.00016 0.01110 D13 -0.01100 -0.00000 0.00004 -0.00008 -0.00004 -0.01104 D14 3.11593 0.00000 0.00001 0.00003 0.00004 3.11597 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002814 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-3.761854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.484955 -1.705226 1.698030 2 6 0 -0.093180 -0.609854 1.429712 3 8 0 1.241736 -0.367976 1.114081 4 6 0 2.158765 -0.431868 2.140785 5 6 0 3.371746 0.083118 2.020395 6 1 0 4.070555 -0.008053 2.839275 7 1 0 3.690650 0.584107 1.115983 8 1 0 1.814276 -0.960080 3.023327 9 6 0 -0.934233 0.619853 1.261760 10 1 0 -1.982606 0.385770 1.429517 11 1 0 -0.600773 1.389716 1.962031 12 1 0 -0.790439 1.020493 0.256080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193868 0.000000 3 O 2.260685 1.392885 0.000000 4 C 2.967613 2.368240 1.378095 0.000000 5 C 4.263360 3.582573 2.358354 1.323264 0.000000 6 H 4.993546 4.436860 3.332875 2.079050 1.080376 7 H 4.797448 3.980119 2.627479 2.104542 1.081966 8 H 2.756469 2.510111 2.079329 1.084694 2.125994 9 C 2.407941 1.499253 2.394255 3.383111 4.405118 10 H 2.585986 2.135696 3.326261 4.280816 5.395351 11 H 3.108340 2.130562 2.683904 3.311369 4.182285 12 H 3.098723 2.126408 2.606482 3.789362 4.616845 6 7 8 9 10 6 H 0.000000 7 H 1.861375 0.000000 8 H 2.455815 3.089216 0.000000 9 C 5.284953 4.627319 3.626791 0.000000 10 H 6.227621 5.685374 4.332188 1.087208 0.000000 11 H 4.954252 4.447597 3.532754 1.092824 1.789117 12 H 5.600005 4.583669 4.285424 1.092053 1.789159 11 12 11 H 0.000000 12 H 1.755724 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3461489 2.2350267 1.8955394 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4333247857 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.24D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000054 0.000168 0.000068 Rot= 1.000000 -0.000020 -0.000018 -0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.559713629 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001329427 0.001108553 0.006471397 2 6 -0.001586013 -0.004081501 -0.009838714 3 8 -0.000487087 0.008395192 0.004371323 4 6 0.000745262 -0.005423176 -0.001002357 5 6 -0.000000372 0.000000452 0.000000803 6 1 -0.000000554 0.000000821 0.000001079 7 1 0.000000246 -0.000000157 0.000000770 8 1 -0.000000446 0.000000292 0.000000345 9 6 0.000000612 0.000001345 -0.000001370 10 1 -0.000000490 0.000000032 -0.000001145 11 1 -0.000000796 -0.000000329 -0.000000929 12 1 0.000000213 -0.000001526 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.009838714 RMS 0.002797050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007920957 RMS 0.001576519 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.68D-08 DEPred=-3.76D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 4.31D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00143 0.00420 0.02569 0.03184 0.03590 Eigenvalues --- 0.04701 0.05353 0.05602 0.10291 0.10524 Eigenvalues --- 0.12439 0.12855 0.13409 0.14299 0.15220 Eigenvalues --- 0.18603 0.21041 0.25313 0.32673 0.33390 Eigenvalues --- 0.33729 0.34879 0.34926 0.35695 0.35928 Eigenvalues --- 0.36138 0.40724 0.61824 0.916061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.01939525D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95352 0.07718 -0.03070 Iteration 1 RMS(Cart)= 0.00006996 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25608 0.00000 0.00000 -0.00000 0.00000 2.25609 R2 2.63217 -0.00000 -0.00002 0.00002 0.00000 2.63217 R3 2.83318 0.00000 0.00001 -0.00001 0.00000 2.83318 R4 2.60422 -0.00000 0.00000 -0.00000 0.00000 2.60422 R5 2.50061 -0.00000 -0.00000 0.00000 -0.00000 2.50061 R6 2.04977 -0.00000 0.00000 -0.00000 0.00000 2.04977 R7 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R8 2.04462 -0.00000 0.00000 -0.00000 -0.00000 2.04462 R9 2.05453 0.00000 -0.00000 0.00000 0.00000 2.05453 R10 2.06514 -0.00000 -0.00000 0.00000 -0.00000 2.06514 R11 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A1 2.12322 -0.00021 0.00002 -0.00002 -0.00000 2.12322 A2 2.20636 0.00040 -0.00003 0.00003 0.00000 2.20636 A3 1.94961 0.00007 0.00001 -0.00001 -0.00000 1.94961 A4 2.04977 -0.00000 0.00000 -0.00002 -0.00001 2.04975 A5 2.12251 0.00000 0.00000 -0.00000 0.00000 2.12251 A6 2.00139 -0.00000 -0.00001 0.00000 -0.00000 2.00139 A7 2.15876 0.00000 0.00001 -0.00000 0.00000 2.15876 A8 2.08416 -0.00000 -0.00000 0.00000 0.00000 2.08416 A9 2.12520 0.00000 -0.00000 0.00000 0.00000 2.12520 A10 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07373 A11 1.92523 0.00000 -0.00001 0.00001 0.00000 1.92523 A12 1.91225 0.00000 0.00001 -0.00001 0.00000 1.91225 A13 1.90732 -0.00000 0.00000 -0.00001 -0.00000 1.90731 A14 1.92521 -0.00000 0.00001 -0.00001 -0.00000 1.92521 A15 1.92629 -0.00000 0.00000 -0.00001 -0.00000 1.92629 A16 1.86657 0.00000 -0.00001 0.00002 0.00001 1.86658 D1 -1.25664 0.00792 -0.00000 0.00000 -0.00000 -1.25664 D2 1.97508 0.00494 -0.00000 0.00001 0.00000 1.97508 D3 0.00960 -0.00156 0.00001 0.00000 0.00001 0.00961 D4 2.13220 -0.00156 0.00002 -0.00001 0.00001 2.13221 D5 -2.11114 -0.00155 0.00001 0.00001 0.00002 -2.11112 D6 3.05584 0.00156 0.00002 -0.00001 0.00001 3.05585 D7 -1.10474 0.00155 0.00002 -0.00002 0.00001 -1.10474 D8 0.93511 0.00156 0.00002 0.00000 0.00002 0.93512 D9 -2.85584 0.00000 0.00010 0.00001 0.00011 -2.85572 D10 0.31938 0.00000 0.00011 0.00001 0.00013 0.31950 D11 -3.11591 0.00000 0.00002 -0.00000 0.00001 -3.11589 D12 0.01110 0.00000 0.00001 -0.00000 0.00001 0.01111 D13 -0.01104 -0.00000 0.00000 -0.00001 -0.00000 -0.01104 D14 3.11597 -0.00000 -0.00000 -0.00001 -0.00001 3.11597 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-6.103226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4993 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3781 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3233 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0847 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.6516 -DE/DX = -0.0002 ! ! A2 A(1,2,9) 126.4152 -DE/DX = 0.0004 ! ! A3 A(3,2,9) 111.7044 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.4429 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.611 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.6713 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.6876 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4137 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7649 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8163 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.3076 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.5638 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.2814 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.3064 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.3684 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9467 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -71.9999 -DE/DX = 0.0079 ! ! D2 D(9,2,3,4) 113.1637 -DE/DX = 0.0049 ! ! D3 D(1,2,9,10) 0.55 -DE/DX = -0.0016 ! ! D4 D(1,2,9,11) 122.1659 -DE/DX = -0.0016 ! ! D5 D(1,2,9,12) -120.9593 -DE/DX = -0.0016 ! ! D6 D(3,2,9,10) 175.0869 -DE/DX = 0.0016 ! ! D7 D(3,2,9,11) -63.2971 -DE/DX = 0.0016 ! ! D8 D(3,2,9,12) 53.5777 -DE/DX = 0.0016 ! ! D9 D(2,3,4,5) -163.6274 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 18.2989 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -178.5284 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.6359 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.6323 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02665731 RMS(Int)= 0.01015129 Iteration 2 RMS(Cart)= 0.00046656 RMS(Int)= 0.01014459 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.01014459 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01014459 Iteration 1 RMS(Cart)= 0.01023322 RMS(Int)= 0.00390862 Iteration 2 RMS(Cart)= 0.00393853 RMS(Int)= 0.00434717 Iteration 3 RMS(Cart)= 0.00151769 RMS(Int)= 0.00471439 Iteration 4 RMS(Cart)= 0.00058511 RMS(Int)= 0.00487809 Iteration 5 RMS(Cart)= 0.00022562 RMS(Int)= 0.00494409 Iteration 6 RMS(Cart)= 0.00008701 RMS(Int)= 0.00496994 Iteration 7 RMS(Cart)= 0.00003355 RMS(Int)= 0.00497997 Iteration 8 RMS(Cart)= 0.00001294 RMS(Int)= 0.00498385 Iteration 9 RMS(Cart)= 0.00000499 RMS(Int)= 0.00498535 Iteration 10 RMS(Cart)= 0.00000192 RMS(Int)= 0.00498592 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00498615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.455798 -1.680591 1.755971 2 6 0 -0.089956 -0.590260 1.435212 3 8 0 1.242075 -0.331903 1.120414 4 6 0 2.167799 -0.444494 2.135144 5 6 0 3.379318 0.077183 2.029697 6 1 0 4.085098 -0.052834 2.837342 7 1 0 3.690175 0.621900 1.147957 8 1 0 1.831194 -1.015378 2.993928 9 6 0 -0.950553 0.622954 1.247283 10 1 0 -1.993156 0.378812 1.435524 11 1 0 -0.618604 1.415293 1.922816 12 1 0 -0.826051 0.999316 0.229687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.193963 0.000000 3 O 2.259571 1.392893 0.000000 4 C 2.924887 2.368250 1.378157 0.000000 5 C 4.227624 3.582562 2.358380 1.323270 0.000000 6 H 4.943551 4.436876 3.332942 2.079067 1.080427 7 H 4.781238 3.980105 2.627489 2.104606 1.082041 8 H 2.684283 2.510206 2.079484 1.084768 2.126058 9 C 2.410367 1.499278 2.394883 3.413482 4.433714 10 H 2.589845 2.135713 3.327330 4.298935 5.413639 11 H 3.104649 2.130603 2.675569 3.356774 4.217267 12 H 3.106209 2.126471 2.615852 3.831251 4.666421 6 7 8 9 10 6 H 0.000000 7 H 1.861519 0.000000 8 H 2.455829 3.089353 0.000000 9 C 5.323792 4.641791 3.670561 0.000000 10 H 6.252726 5.695791 4.358673 1.087226 0.000000 11 H 5.011644 4.449209 3.613441 1.092857 1.789172 12 H 5.659176 4.624063 4.331393 1.092086 1.789191 11 12 11 H 0.000000 12 H 1.755778 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.3731433 2.2404219 1.8935899 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5008771118 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.13D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.002301 -0.012301 0.014524 Rot= 0.999983 0.005518 -0.001333 0.000948 Ang= 0.66 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561054180 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001519 0.000771597 0.005277760 2 6 0.001232197 -0.003931441 -0.005161655 3 8 -0.001957051 0.010198624 0.003364489 4 6 0.000941037 -0.006500833 -0.000798635 5 6 -0.000171048 0.000059134 -0.000412085 6 1 -0.000091053 0.000124218 0.000045989 7 1 0.000071600 -0.000075454 0.000009926 8 1 -0.000198164 0.000085366 -0.000235725 9 6 0.000183055 -0.000497950 -0.001924078 10 1 0.000051761 -0.000135815 -0.000174218 11 1 0.000181296 -0.000390401 0.000040413 12 1 -0.000242111 0.000292955 -0.000032182 ------------------------------------------------------------------- Cartesian Forces: Max 0.010198624 RMS 0.002580494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007797129 RMS 0.001669791 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.00420 0.02569 0.03184 0.03591 Eigenvalues --- 0.04701 0.05353 0.05601 0.10291 0.10524 Eigenvalues --- 0.12438 0.12851 0.13409 0.14303 0.15217 Eigenvalues --- 0.18617 0.21040 0.25324 0.32683 0.33391 Eigenvalues --- 0.33767 0.34888 0.34928 0.35695 0.35934 Eigenvalues --- 0.36150 0.40727 0.61825 0.916061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.45835938D-04 EMin= 1.43469455D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02844140 RMS(Int)= 0.00046953 Iteration 2 RMS(Cart)= 0.00063385 RMS(Int)= 0.00009107 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009107 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001052 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00001088 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25626 0.00071 0.00000 0.00134 0.00134 2.25761 R2 2.63219 -0.00107 0.00000 -0.00466 -0.00466 2.62752 R3 2.83322 -0.00043 0.00000 0.00002 0.00002 2.83324 R4 2.60434 -0.00014 0.00000 0.00130 0.00130 2.60564 R5 2.50062 -0.00010 0.00000 -0.00040 -0.00040 2.50022 R6 2.04991 -0.00017 0.00000 -0.00088 -0.00088 2.04904 R7 2.04171 -0.00004 0.00000 -0.00012 -0.00012 2.04159 R8 2.04476 -0.00003 0.00000 -0.00015 -0.00015 2.04461 R9 2.05456 -0.00005 0.00000 -0.00002 -0.00002 2.05454 R10 2.06520 -0.00020 0.00000 -0.00011 -0.00011 2.06509 R11 2.06374 0.00010 0.00000 -0.00035 -0.00035 2.06339 A1 2.12130 0.00138 0.00000 0.00557 0.00524 2.12654 A2 2.21025 -0.00026 0.00000 -0.00307 -0.00339 2.20686 A3 1.95035 -0.00107 0.00000 -0.00472 -0.00504 1.94531 A4 2.04970 -0.00059 0.00000 0.00102 0.00102 2.05072 A5 2.12246 -0.00039 0.00000 -0.00230 -0.00230 2.12016 A6 2.00145 -0.00008 0.00000 -0.00096 -0.00097 2.00049 A7 2.15875 0.00047 0.00000 0.00339 0.00339 2.16213 A8 2.08411 -0.00007 0.00000 -0.00012 -0.00012 2.08399 A9 2.12519 0.00009 0.00000 0.00042 0.00042 2.12561 A10 2.07380 -0.00002 0.00000 -0.00027 -0.00027 2.07353 A11 1.92521 -0.00017 0.00000 -0.00077 -0.00077 1.92443 A12 1.91224 -0.00062 0.00000 -0.00072 -0.00072 1.91152 A13 1.90734 0.00067 0.00000 0.00124 0.00124 1.90858 A14 1.92523 0.00029 0.00000 -0.00117 -0.00117 1.92406 A15 1.92628 -0.00020 0.00000 0.00059 0.00059 1.92687 A16 1.86657 0.00003 0.00000 0.00090 0.00090 1.86747 D1 -1.15192 0.00780 0.00000 0.00000 0.00000 -1.15192 D2 2.04067 0.00664 0.00000 0.04424 0.04439 2.08505 D3 -0.01099 -0.00063 0.00000 0.00319 0.00313 -0.00785 D4 2.11162 -0.00079 0.00000 0.00076 0.00071 2.11232 D5 -2.13170 -0.00071 0.00000 0.00214 0.00209 -2.12962 D6 3.07644 0.00065 0.00000 -0.04350 -0.04344 3.03300 D7 -1.08414 0.00049 0.00000 -0.04593 -0.04587 -1.13001 D8 0.95572 0.00057 0.00000 -0.04454 -0.04449 0.91124 D9 -2.85571 -0.00005 0.00000 -0.02855 -0.02856 -2.88427 D10 0.31952 -0.00017 0.00000 -0.03274 -0.03274 0.28678 D11 -3.11589 -0.00019 0.00000 -0.00917 -0.00918 -3.12507 D12 0.01111 -0.00013 0.00000 -0.00594 -0.00594 0.00516 D13 -0.01104 -0.00008 0.00000 -0.00470 -0.00470 -0.01574 D14 3.11597 -0.00002 0.00000 -0.00147 -0.00147 3.11450 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.093663 0.001800 NO RMS Displacement 0.028473 0.001200 NO Predicted change in Energy=-1.255346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.451664 -1.676899 1.754818 2 6 0 -0.088025 -0.578560 1.457049 3 8 0 1.237657 -0.305963 1.138393 4 6 0 2.173811 -0.438144 2.142064 5 6 0 3.391038 0.066318 2.022218 6 1 0 4.103030 -0.070228 2.823224 7 1 0 3.699794 0.605756 1.136603 8 1 0 1.836320 -1.004665 3.002801 9 6 0 -0.961040 0.621768 1.245118 10 1 0 -2.005431 0.358691 1.393686 11 1 0 -0.668169 1.413453 1.939143 12 1 0 -0.805781 1.008473 0.235860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194675 0.000000 3 O 2.261250 1.390425 0.000000 4 C 2.928753 2.367460 1.378845 0.000000 5 C 4.228081 3.583178 2.357285 1.323059 0.000000 6 H 4.946527 4.437317 3.332356 2.078756 1.080365 7 H 4.777794 3.981566 2.625521 2.104591 1.081960 8 H 2.691511 2.504800 2.079087 1.084304 2.127368 9 C 2.408968 1.499286 2.388795 3.428589 4.455670 10 H 2.586161 2.135158 3.320324 4.319847 5.440810 11 H 3.103405 2.130046 2.688822 3.398005 4.277713 12 H 3.105456 2.127240 2.591900 3.821555 4.657469 6 7 8 9 10 6 H 0.000000 7 H 1.861248 0.000000 8 H 2.458332 3.090095 0.000000 9 C 5.349214 4.662125 3.682386 0.000000 10 H 6.288151 5.716356 4.382584 1.087214 0.000000 11 H 5.074174 4.513928 3.640210 1.092799 1.788384 12 H 5.652829 4.612345 4.323123 1.091901 1.789396 11 12 11 H 0.000000 12 H 1.756166 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4497139 2.2318799 1.8856880 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4606026045 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.14D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001887 0.014867 0.011804 Rot= 0.999999 -0.000817 -0.000609 0.000033 Ang= -0.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561177936 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001329080 0.001564225 0.007559430 2 6 -0.001523117 -0.005134016 -0.011734698 3 8 -0.000637487 0.009813491 0.005780289 4 6 0.000872984 -0.006195890 -0.001655379 5 6 0.000003929 -0.000009966 0.000016869 6 1 0.000012725 -0.000007659 -0.000002752 7 1 -0.000005147 0.000007531 0.000000030 8 1 -0.000007325 0.000001459 0.000019276 9 6 -0.000068686 -0.000058634 0.000030655 10 1 0.000021514 -0.000015274 -0.000006228 11 1 0.000002304 0.000012521 -0.000010078 12 1 -0.000000773 0.000022211 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.011734698 RMS 0.003332355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009237687 RMS 0.001838461 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-04 DEPred=-1.26D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.8155D+00 3.0152D-01 Trust test= 9.86D-01 RLast= 1.01D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00420 0.02570 0.03185 0.03665 Eigenvalues --- 0.04701 0.05356 0.05599 0.10288 0.10524 Eigenvalues --- 0.12433 0.12854 0.13428 0.14296 0.15189 Eigenvalues --- 0.18589 0.21044 0.25315 0.32647 0.33390 Eigenvalues --- 0.33723 0.34878 0.34923 0.35695 0.35929 Eigenvalues --- 0.36138 0.40711 0.61825 0.915861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.13636933D-07 EMin= 1.43625375D-03 Quartic linear search produced a step of -0.00197. Iteration 1 RMS(Cart)= 0.00104601 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25761 0.00004 -0.00000 0.00009 0.00009 2.25770 R2 2.62752 -0.00002 0.00001 -0.00035 -0.00034 2.62718 R3 2.83324 -0.00001 -0.00000 0.00009 0.00009 2.83333 R4 2.60564 0.00001 -0.00000 0.00008 0.00008 2.60572 R5 2.50022 0.00001 0.00000 -0.00001 -0.00001 2.50021 R6 2.04904 0.00002 0.00000 0.00003 0.00004 2.04907 R7 2.04159 0.00001 0.00000 0.00001 0.00001 2.04161 R8 2.04461 0.00000 0.00000 0.00001 0.00001 2.04461 R9 2.05454 -0.00002 0.00000 -0.00007 -0.00007 2.05447 R10 2.06509 0.00000 0.00000 0.00003 0.00003 2.06513 R11 2.06339 0.00000 0.00000 0.00002 0.00002 2.06342 A1 2.12654 -0.00009 -0.00001 0.00062 0.00061 2.12715 A2 2.20686 0.00030 0.00001 -0.00101 -0.00101 2.20586 A3 1.94531 0.00012 0.00001 0.00043 0.00045 1.94575 A4 2.05072 -0.00004 -0.00000 -0.00019 -0.00019 2.05053 A5 2.12016 0.00001 0.00000 0.00004 0.00004 2.12020 A6 2.00049 -0.00001 0.00000 -0.00002 -0.00002 2.00047 A7 2.16213 -0.00001 -0.00001 -0.00001 -0.00002 2.16211 A8 2.08399 0.00001 0.00000 0.00006 0.00006 2.08405 A9 2.12561 -0.00001 -0.00000 -0.00006 -0.00006 2.12554 A10 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A11 1.92443 -0.00003 0.00000 -0.00032 -0.00032 1.92412 A12 1.91152 0.00001 0.00000 0.00010 0.00010 1.91162 A13 1.90858 0.00003 -0.00000 0.00036 0.00036 1.90894 A14 1.92406 0.00001 0.00000 0.00006 0.00006 1.92412 A15 1.92687 0.00000 -0.00000 0.00006 0.00006 1.92693 A16 1.86747 -0.00002 -0.00000 -0.00025 -0.00025 1.86722 D1 -1.15192 0.00924 -0.00000 0.00000 0.00000 -1.15192 D2 2.08505 0.00576 -0.00009 -0.00035 -0.00044 2.08462 D3 -0.00785 -0.00183 -0.00001 -0.00077 -0.00078 -0.00863 D4 2.11232 -0.00183 -0.00000 -0.00084 -0.00084 2.11148 D5 -2.12962 -0.00183 -0.00000 -0.00088 -0.00088 -2.13050 D6 3.03300 0.00182 0.00009 -0.00029 -0.00021 3.03279 D7 -1.13001 0.00182 0.00009 -0.00036 -0.00027 -1.13028 D8 0.91124 0.00182 0.00009 -0.00039 -0.00031 0.91093 D9 -2.88427 -0.00002 0.00006 -0.00140 -0.00135 -2.88562 D10 0.28678 -0.00001 0.00006 -0.00138 -0.00132 0.28547 D11 -3.12507 0.00002 0.00002 0.00026 0.00027 -3.12480 D12 0.00516 0.00001 0.00001 0.00022 0.00023 0.00539 D13 -0.01574 0.00001 0.00001 0.00023 0.00024 -0.01550 D14 3.11450 0.00000 0.00000 0.00019 0.00019 3.11469 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003148 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-2.252954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.451658 -1.676614 1.754387 2 6 0 -0.087553 -0.578398 1.456539 3 8 0 1.237942 -0.305517 1.138133 4 6 0 2.173801 -0.437500 2.142163 5 6 0 3.391456 0.065882 2.022166 6 1 0 4.103265 -0.070685 2.823341 7 1 0 3.700739 0.604437 1.136193 8 1 0 1.835665 -1.002999 3.003343 9 6 0 -0.961290 0.621565 1.245187 10 1 0 -2.005412 0.357461 1.393548 11 1 0 -0.669085 1.413081 1.939714 12 1 0 -0.806328 1.009288 0.236261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194723 0.000000 3 O 2.261509 1.390246 0.000000 4 C 2.928960 2.367203 1.378887 0.000000 5 C 4.228182 3.583090 2.357345 1.323056 0.000000 6 H 4.946614 4.437214 3.332439 2.078795 1.080372 7 H 4.777840 3.981566 2.625526 2.104554 1.081964 8 H 2.691746 2.504327 2.079126 1.084323 2.127369 9 C 2.408450 1.499332 2.389050 3.428553 4.456330 10 H 2.584921 2.134944 3.320259 4.319515 5.441173 11 H 3.102875 2.130171 2.689398 3.398182 4.278988 12 H 3.105570 2.127549 2.592513 3.821888 4.658418 6 7 8 9 10 6 H 0.000000 7 H 1.861259 0.000000 8 H 2.458377 3.090080 0.000000 9 C 5.349719 4.663334 3.681477 0.000000 10 H 6.288366 5.717288 4.381343 1.087176 0.000000 11 H 5.075203 4.516073 3.639028 1.092817 1.788408 12 H 5.653620 4.613831 4.322750 1.091913 1.789411 11 12 11 H 0.000000 12 H 1.756029 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4529008 2.2314117 1.8856254 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4595497585 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.14D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000307 0.000618 -0.000251 Rot= 1.000000 -0.000064 0.000017 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561178160 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001487252 0.001544303 0.007520013 2 6 -0.001766148 -0.005089994 -0.011667167 3 8 -0.000616581 0.009769648 0.005801062 4 6 0.000894751 -0.006220987 -0.001643936 5 6 -0.000003776 -0.000002597 0.000003914 6 1 0.000000221 0.000003993 0.000000681 7 1 0.000001483 -0.000000301 -0.000001122 8 1 -0.000001214 0.000003084 0.000002031 9 6 0.000004507 -0.000005337 -0.000011334 10 1 -0.000000077 -0.000002824 -0.000004429 11 1 -0.000000700 -0.000001608 0.000000851 12 1 0.000000282 0.000002621 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011667167 RMS 0.003324906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009242042 RMS 0.001838555 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.24D-07 DEPred=-2.25D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 2.89D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00143 0.00424 0.02568 0.03188 0.03665 Eigenvalues --- 0.04723 0.05358 0.05599 0.10263 0.10525 Eigenvalues --- 0.12332 0.12844 0.13367 0.14281 0.15222 Eigenvalues --- 0.19038 0.21117 0.25344 0.32501 0.33374 Eigenvalues --- 0.33450 0.34822 0.34917 0.35686 0.35899 Eigenvalues --- 0.36088 0.40659 0.61828 0.915271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.80471438D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97584 -0.97584 Iteration 1 RMS(Cart)= 0.00115533 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25770 0.00000 0.00009 -0.00009 0.00000 2.25770 R2 2.62718 0.00001 -0.00033 0.00034 0.00001 2.62719 R3 2.83333 -0.00000 0.00008 -0.00010 -0.00001 2.83331 R4 2.60572 0.00000 0.00008 -0.00007 0.00000 2.60572 R5 2.50021 -0.00000 -0.00001 0.00000 -0.00000 2.50021 R6 2.04907 -0.00000 0.00003 -0.00004 -0.00000 2.04907 R7 2.04161 -0.00000 0.00001 -0.00001 -0.00000 2.04160 R8 2.04461 0.00000 0.00001 -0.00000 0.00000 2.04462 R9 2.05447 0.00000 -0.00007 0.00007 0.00000 2.05447 R10 2.06513 0.00000 0.00003 -0.00000 0.00003 2.06515 R11 2.06342 0.00000 0.00002 -0.00005 -0.00003 2.06339 A1 2.12715 -0.00025 0.00059 -0.00059 0.00000 2.12715 A2 2.20586 0.00049 -0.00098 0.00098 -0.00000 2.20585 A3 1.94575 0.00008 0.00043 -0.00045 -0.00001 1.94574 A4 2.05053 0.00001 -0.00019 0.00028 0.00009 2.05062 A5 2.12020 -0.00000 0.00004 -0.00004 -0.00000 2.12020 A6 2.00047 0.00000 -0.00002 0.00003 0.00001 2.00048 A7 2.16211 0.00000 -0.00002 0.00002 -0.00001 2.16211 A8 2.08405 0.00000 0.00006 -0.00004 0.00002 2.08407 A9 2.12554 -0.00000 -0.00006 0.00006 -0.00000 2.12554 A10 2.07353 -0.00000 0.00000 -0.00002 -0.00002 2.07352 A11 1.92412 -0.00000 -0.00031 0.00030 -0.00001 1.92410 A12 1.91162 -0.00000 0.00010 -0.00022 -0.00012 1.91150 A13 1.90894 0.00001 0.00035 -0.00021 0.00014 1.90908 A14 1.92412 0.00000 0.00006 -0.00017 -0.00011 1.92401 A15 1.92693 -0.00000 0.00006 0.00005 0.00011 1.92703 A16 1.86722 -0.00000 -0.00024 0.00024 -0.00001 1.86722 D1 -1.15192 0.00924 0.00000 0.00000 0.00000 -1.15192 D2 2.08462 0.00576 -0.00043 0.00055 0.00012 2.08473 D3 -0.00863 -0.00181 -0.00076 -0.00087 -0.00163 -0.01026 D4 2.11148 -0.00181 -0.00082 -0.00103 -0.00185 2.10963 D5 -2.13050 -0.00181 -0.00086 -0.00099 -0.00185 -2.13234 D6 3.03279 0.00181 -0.00020 -0.00155 -0.00175 3.03104 D7 -1.13028 0.00181 -0.00026 -0.00171 -0.00198 -1.13225 D8 0.91093 0.00181 -0.00030 -0.00167 -0.00197 0.90896 D9 -2.88562 -0.00000 -0.00132 0.00051 -0.00081 -2.88642 D10 0.28547 -0.00000 -0.00128 0.00036 -0.00093 0.28454 D11 -3.12480 -0.00000 0.00027 -0.00044 -0.00017 -3.12497 D12 0.00539 -0.00000 0.00022 -0.00035 -0.00013 0.00526 D13 -0.01550 -0.00000 0.00023 -0.00028 -0.00004 -0.01554 D14 3.11469 0.00000 0.00019 -0.00019 -0.00000 3.11469 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003306 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-3.231211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.451585 -1.676599 1.754574 2 6 0 -0.087591 -0.578349 1.456712 3 8 0 1.237883 -0.305327 1.138315 4 6 0 2.173833 -0.437161 2.142283 5 6 0 3.391697 0.065597 2.021812 6 1 0 4.103530 -0.070683 2.823012 7 1 0 3.701126 0.603398 1.135429 8 1 0 1.835540 -1.001909 3.003892 9 6 0 -0.961462 0.621473 1.245174 10 1 0 -2.005695 0.356838 1.391798 11 1 0 -0.670601 1.412328 1.941041 12 1 0 -0.805132 1.010394 0.236934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194724 0.000000 3 O 2.261517 1.390251 0.000000 4 C 2.929051 2.367272 1.378888 0.000000 5 C 4.228176 3.583217 2.357343 1.323054 0.000000 6 H 4.946675 4.437340 3.332445 2.078804 1.080370 7 H 4.777732 3.981723 2.625520 2.104552 1.081966 8 H 2.692014 2.504316 2.079133 1.084321 2.127364 9 C 2.408443 1.499324 2.389036 3.428641 4.456698 10 H 2.584904 2.134927 3.320168 4.319967 5.441836 11 H 3.102290 2.130087 2.690171 3.398810 4.280476 12 H 3.106148 2.127635 2.591818 3.820995 4.657446 6 7 8 9 10 6 H 0.000000 7 H 1.861250 0.000000 8 H 2.458389 3.090077 0.000000 9 C 5.350027 4.663914 3.681260 0.000000 10 H 6.289179 5.717895 4.381795 1.087177 0.000000 11 H 5.076369 4.518338 3.638535 1.092833 1.788352 12 H 5.652565 4.612949 4.321871 1.091900 1.789468 11 12 11 H 0.000000 12 H 1.756027 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4539409 2.2312191 1.8855285 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4579037814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.14D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000129 -0.000116 0.000131 Rot= 1.000000 0.000030 -0.000024 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.561178193 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001489394 0.001547792 0.007530397 2 6 -0.001758805 -0.005098279 -0.011698184 3 8 -0.000615080 0.009769882 0.005811830 4 6 0.000885833 -0.006218821 -0.001643128 5 6 -0.000000377 0.000000133 0.000001569 6 1 -0.000000239 0.000001268 0.000001136 7 1 0.000000066 -0.000000037 0.000000369 8 1 -0.000000325 0.000000823 0.000001251 9 6 0.000000890 0.000000065 -0.000000528 10 1 -0.000000580 -0.000000245 -0.000001604 11 1 -0.000000859 -0.000000679 -0.000001476 12 1 0.000000081 -0.000001903 -0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.011698184 RMS 0.003329242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009251764 RMS 0.001840481 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.26D-08 DEPred=-3.23D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.69D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00137 0.00433 0.02568 0.03188 0.03664 Eigenvalues --- 0.04725 0.05359 0.05604 0.10267 0.10524 Eigenvalues --- 0.12375 0.12865 0.13378 0.14311 0.15218 Eigenvalues --- 0.19013 0.21109 0.25358 0.32557 0.33366 Eigenvalues --- 0.33462 0.34818 0.34923 0.35685 0.35899 Eigenvalues --- 0.36085 0.40678 0.61828 0.915111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.38922550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04535 -0.07061 0.02526 Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25770 0.00000 -0.00000 0.00000 0.00000 2.25770 R2 2.62719 0.00000 0.00001 -0.00001 0.00000 2.62720 R3 2.83331 0.00000 -0.00000 0.00000 0.00000 2.83331 R4 2.60572 -0.00000 -0.00000 0.00000 0.00000 2.60572 R5 2.50021 -0.00000 0.00000 -0.00000 -0.00000 2.50021 R6 2.04907 0.00000 -0.00000 0.00000 0.00000 2.04907 R7 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R8 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 R9 2.05447 0.00000 0.00000 -0.00000 0.00000 2.05447 R10 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R11 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 A1 2.12715 -0.00025 -0.00002 0.00001 -0.00000 2.12715 A2 2.20585 0.00049 0.00003 -0.00003 -0.00000 2.20585 A3 1.94574 0.00009 -0.00001 0.00002 0.00000 1.94574 A4 2.05062 -0.00000 0.00001 -0.00002 -0.00002 2.05060 A5 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A6 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A7 2.16211 -0.00000 0.00000 -0.00000 -0.00000 2.16210 A8 2.08407 0.00000 -0.00000 0.00000 0.00000 2.08407 A9 2.12554 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A10 2.07352 -0.00000 -0.00000 0.00000 -0.00000 2.07352 A11 1.92410 0.00000 0.00001 -0.00001 0.00000 1.92410 A12 1.91150 -0.00000 -0.00001 0.00000 -0.00000 1.91150 A13 1.90908 -0.00000 -0.00000 0.00001 0.00000 1.90908 A14 1.92401 -0.00000 -0.00001 -0.00000 -0.00001 1.92400 A15 1.92703 -0.00000 0.00000 -0.00001 -0.00000 1.92703 A16 1.86722 0.00000 0.00001 0.00000 0.00001 1.86723 D1 -1.15192 0.00925 0.00000 0.00000 -0.00000 -1.15192 D2 2.08473 0.00576 0.00002 -0.00002 -0.00000 2.08473 D3 -0.01026 -0.00182 -0.00005 -0.00003 -0.00008 -0.01034 D4 2.10963 -0.00182 -0.00006 -0.00003 -0.00009 2.10954 D5 -2.13234 -0.00182 -0.00006 -0.00002 -0.00008 -2.13242 D6 3.03104 0.00182 -0.00007 0.00000 -0.00007 3.03097 D7 -1.13225 0.00182 -0.00008 0.00000 -0.00008 -1.13234 D8 0.90896 0.00182 -0.00008 0.00001 -0.00007 0.90889 D9 -2.88642 0.00000 -0.00000 0.00005 0.00004 -2.88638 D10 0.28454 0.00000 -0.00001 0.00006 0.00005 0.28459 D11 -3.12497 0.00000 -0.00001 0.00002 0.00001 -3.12496 D12 0.00526 0.00000 -0.00001 0.00002 0.00000 0.00527 D13 -0.01554 -0.00000 -0.00001 0.00001 -0.00000 -0.01554 D14 3.11469 -0.00000 -0.00000 0.00000 -0.00000 3.11469 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-6.170796D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4993 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3789 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3231 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.8769 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.3861 -DE/DX = 0.0005 ! ! A3 A(3,2,9) 111.4827 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.4916 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.4784 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.6189 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.8796 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4086 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.7846 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8038 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.243 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.5209 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.3822 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.2377 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.411 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.9836 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -66.0 -DE/DX = 0.0093 ! ! D2 D(9,2,3,4) 119.4465 -DE/DX = 0.0058 ! ! D3 D(1,2,9,10) -0.588 -DE/DX = -0.0018 ! ! D4 D(1,2,9,11) 120.8728 -DE/DX = -0.0018 ! ! D5 D(1,2,9,12) -122.1743 -DE/DX = -0.0018 ! ! D6 D(3,2,9,10) 173.6659 -DE/DX = 0.0018 ! ! D7 D(3,2,9,11) -64.8733 -DE/DX = 0.0018 ! ! D8 D(3,2,9,12) 52.0796 -DE/DX = 0.0018 ! ! D9 D(2,3,4,5) -165.3799 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 16.303 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.0475 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.3016 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.8904 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.4587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02630317 RMS(Int)= 0.01014370 Iteration 2 RMS(Cart)= 0.00047596 RMS(Int)= 0.01013703 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.01013703 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01013703 Iteration 1 RMS(Cart)= 0.01007867 RMS(Int)= 0.00390021 Iteration 2 RMS(Cart)= 0.00387357 RMS(Int)= 0.00433759 Iteration 3 RMS(Cart)= 0.00149065 RMS(Int)= 0.00470333 Iteration 4 RMS(Cart)= 0.00057393 RMS(Int)= 0.00486614 Iteration 5 RMS(Cart)= 0.00022102 RMS(Int)= 0.00493168 Iteration 6 RMS(Cart)= 0.00008512 RMS(Int)= 0.00495733 Iteration 7 RMS(Cart)= 0.00003278 RMS(Int)= 0.00496726 Iteration 8 RMS(Cart)= 0.00001263 RMS(Int)= 0.00497110 Iteration 9 RMS(Cart)= 0.00000486 RMS(Int)= 0.00497257 Iteration 10 RMS(Cart)= 0.00000187 RMS(Int)= 0.00497314 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00497336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.423607 -1.650085 1.811849 2 6 0 -0.084605 -0.558782 1.462971 3 8 0 1.238082 -0.269386 1.147425 4 6 0 2.182284 -0.449224 2.136184 5 6 0 3.398863 0.059941 2.030467 6 1 0 4.117299 -0.114650 2.818298 7 1 0 3.700749 0.640677 1.168824 8 1 0 1.851346 -1.055695 2.972001 9 6 0 -0.976922 0.623634 1.231229 10 1 0 -2.015773 0.349066 1.396726 11 1 0 -0.688856 1.435801 1.903354 12 1 0 -0.837319 0.988703 0.211649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.194813 0.000000 3 O 2.260309 1.390259 0.000000 4 C 2.887547 2.367279 1.378951 0.000000 5 C 4.193239 3.583214 2.357370 1.323060 0.000000 6 H 4.897992 4.437360 3.332515 2.078822 1.080422 7 H 4.761448 3.981725 2.625529 2.104615 1.082043 8 H 2.621958 2.504396 2.079291 1.084397 2.127425 9 C 2.411032 1.499347 2.389718 3.456957 4.483751 10 H 2.589194 2.134944 3.321476 4.336790 5.459258 11 H 3.098617 2.130122 2.681824 3.442524 4.314927 12 H 3.113679 2.127697 2.601106 3.858688 4.702758 6 7 8 9 10 6 H 0.000000 7 H 1.861396 0.000000 8 H 2.458401 3.090213 0.000000 9 C 5.386552 4.678119 3.721496 0.000000 10 H 6.312723 5.728490 4.405616 1.087192 0.000000 11 H 5.132266 4.521105 3.715129 1.092863 1.788400 12 H 5.706159 4.650954 4.362112 1.091928 1.789496 11 12 11 H 0.000000 12 H 1.756076 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4956524 2.2365535 1.8830071 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5376305897 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.03D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001580 -0.013206 0.015369 Rot= 0.999982 0.005750 -0.001376 0.001044 Ang= 0.69 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562719114 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000074446 0.001131407 0.006160301 2 6 0.001213895 -0.004694331 -0.006956257 3 8 -0.002158872 0.011159273 0.004824584 4 6 0.001017036 -0.007114055 -0.001437783 5 6 -0.000176735 0.000083618 -0.000429807 6 1 -0.000080332 0.000115500 0.000046214 7 1 0.000075069 -0.000070029 0.000004000 8 1 -0.000186240 0.000132193 -0.000236014 9 6 0.000234071 -0.000503503 -0.001824958 10 1 0.000066233 -0.000131716 -0.000157534 11 1 0.000170305 -0.000373662 0.000050515 12 1 -0.000248876 0.000265306 -0.000043259 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159273 RMS 0.002989179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008829590 RMS 0.001860060 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00137 0.00433 0.02568 0.03188 0.03665 Eigenvalues --- 0.04725 0.05359 0.05604 0.10267 0.10525 Eigenvalues --- 0.12372 0.12861 0.13377 0.14315 0.15215 Eigenvalues --- 0.19015 0.21106 0.25368 0.32574 0.33375 Eigenvalues --- 0.33484 0.34823 0.34923 0.35685 0.35905 Eigenvalues --- 0.36090 0.40680 0.61828 0.915111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.28810329D-04 EMin= 1.37066501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02934306 RMS(Int)= 0.00048107 Iteration 2 RMS(Cart)= 0.00066913 RMS(Int)= 0.00008142 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008142 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00001067 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00001103 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25787 0.00074 0.00000 0.00148 0.00148 2.25935 R2 2.62721 -0.00117 0.00000 -0.00515 -0.00515 2.62206 R3 2.83336 -0.00041 0.00000 0.00010 0.00010 2.83346 R4 2.60584 -0.00014 0.00000 0.00128 0.00128 2.60712 R5 2.50022 -0.00009 0.00000 -0.00038 -0.00038 2.49984 R6 2.04921 -0.00020 0.00000 -0.00091 -0.00091 2.04831 R7 2.04170 -0.00004 0.00000 -0.00010 -0.00010 2.04160 R8 2.04476 -0.00002 0.00000 -0.00012 -0.00012 2.04465 R9 2.05450 -0.00005 0.00000 -0.00002 -0.00002 2.05448 R10 2.06521 -0.00020 0.00000 -0.00019 -0.00019 2.06503 R11 2.06345 0.00010 0.00000 -0.00031 -0.00031 2.06313 A1 2.12508 0.00139 0.00000 0.00558 0.00528 2.13037 A2 2.21002 -0.00024 0.00000 -0.00358 -0.00385 2.20617 A3 1.94655 -0.00107 0.00000 -0.00429 -0.00457 1.94197 A4 2.05054 -0.00053 0.00000 0.00078 0.00078 2.05132 A5 2.12015 -0.00044 0.00000 -0.00234 -0.00235 2.11780 A6 2.00054 -0.00004 0.00000 -0.00078 -0.00079 1.99976 A7 2.16209 0.00048 0.00000 0.00324 0.00324 2.16533 A8 2.08402 -0.00006 0.00000 0.00005 0.00005 2.08407 A9 2.12553 0.00009 0.00000 0.00031 0.00031 2.12584 A10 2.07358 -0.00003 0.00000 -0.00033 -0.00033 2.07325 A11 1.92408 -0.00018 0.00000 -0.00097 -0.00097 1.92311 A12 1.91149 -0.00058 0.00000 -0.00044 -0.00045 1.91104 A13 1.90911 0.00065 0.00000 0.00139 0.00139 1.91050 A14 1.92403 0.00027 0.00000 -0.00128 -0.00128 1.92275 A15 1.92702 -0.00019 0.00000 0.00026 0.00026 1.92728 A16 1.86722 0.00004 0.00000 0.00111 0.00111 1.86833 D1 -1.04720 0.00883 0.00000 0.00000 0.00000 -1.04720 D2 2.15016 0.00722 0.00000 0.04164 0.04179 2.19195 D3 -0.03094 -0.00087 0.00000 0.00289 0.00284 -0.02810 D4 2.08895 -0.00103 0.00000 0.00040 0.00034 2.08929 D5 -2.15301 -0.00095 0.00000 0.00228 0.00223 -2.15078 D6 3.05156 0.00090 0.00000 -0.04087 -0.04081 3.01075 D7 -1.11173 0.00074 0.00000 -0.04337 -0.04331 -1.15504 D8 0.92949 0.00083 0.00000 -0.04148 -0.04142 0.88807 D9 -2.88637 -0.00009 0.00000 -0.03331 -0.03331 -2.91968 D10 0.28460 -0.00020 0.00000 -0.03740 -0.03740 0.24720 D11 -3.12496 -0.00018 0.00000 -0.00876 -0.00876 -3.13372 D12 0.00527 -0.00012 0.00000 -0.00565 -0.00566 -0.00039 D13 -0.01554 -0.00007 0.00000 -0.00436 -0.00436 -0.01990 D14 3.11469 -0.00002 0.00000 -0.00125 -0.00125 3.11344 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.094016 0.001800 NO RMS Displacement 0.029353 0.001200 NO Predicted change in Energy=-1.170544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.418702 -1.647138 1.807498 2 6 0 -0.082152 -0.546773 1.482867 3 8 0 1.234138 -0.242370 1.166678 4 6 0 2.187130 -0.440870 2.144319 5 6 0 3.410225 0.048119 2.022323 6 1 0 4.134112 -0.132420 2.803727 7 1 0 3.711569 0.620492 1.154992 8 1 0 1.853591 -1.039536 2.984097 9 6 0 -0.986599 0.621970 1.229448 10 1 0 -2.025320 0.326758 1.355434 11 1 0 -0.738607 1.431527 1.920283 12 1 0 -0.817843 1.000241 0.219311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195598 0.000000 3 O 2.261837 1.387536 0.000000 4 C 2.891175 2.366089 1.379630 0.000000 5 C 4.192938 3.583518 2.356240 1.322858 0.000000 6 H 4.900506 4.437707 3.331946 2.078629 1.080370 7 H 4.756790 3.982753 2.623419 2.104559 1.081981 8 H 2.629997 2.498722 2.078992 1.083917 2.128640 9 C 2.409461 1.499403 2.383841 3.469752 4.504444 10 H 2.584927 2.134291 3.314152 4.353887 5.483387 11 H 3.097295 2.129774 2.694731 3.480804 4.374590 12 H 3.112920 2.128631 2.579189 3.848678 4.694033 6 7 8 9 10 6 H 0.000000 7 H 1.861115 0.000000 8 H 2.460928 3.090857 0.000000 9 C 5.410097 4.698758 3.729086 0.000000 10 H 6.344053 5.747899 4.423263 1.087181 0.000000 11 H 5.193245 4.587757 3.735953 1.092765 1.787512 12 H 5.699473 4.640612 4.352160 1.091762 1.789513 11 12 11 H 0.000000 12 H 1.756585 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5762402 2.2285981 1.8759379 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5138692887 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.05D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000813 0.017921 0.011145 Rot= 0.999999 -0.001326 -0.000456 -0.000094 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.562835084 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001386485 0.001994099 0.008268052 2 6 -0.001534607 -0.006008824 -0.013093744 3 8 -0.000796376 0.010703551 0.007129240 4 6 0.000993876 -0.006694331 -0.002287545 5 6 0.000004331 0.000015120 -0.000014317 6 1 0.000004207 -0.000003930 -0.000001942 7 1 0.000000908 0.000000030 0.000004369 8 1 -0.000014310 0.000002650 0.000001122 9 6 -0.000085698 -0.000043787 -0.000019671 10 1 0.000028793 -0.000019305 0.000004239 11 1 0.000007532 0.000025848 -0.000003022 12 1 0.000004860 0.000028879 0.000013220 ------------------------------------------------------------------- Cartesian Forces: Max 0.013093744 RMS 0.003731402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010169375 RMS 0.002022770 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.16D-04 DEPred=-1.17D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 1.8155D+00 2.9658D-01 Trust test= 9.91D-01 RLast= 9.89D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00434 0.02569 0.03187 0.03716 Eigenvalues --- 0.04724 0.05358 0.05599 0.10262 0.10524 Eigenvalues --- 0.12365 0.12858 0.13384 0.14311 0.15202 Eigenvalues --- 0.19018 0.21106 0.25337 0.32550 0.33370 Eigenvalues --- 0.33459 0.34829 0.34921 0.35685 0.35901 Eigenvalues --- 0.36087 0.40654 0.61830 0.915011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.24467624D-07 EMin= 1.37123792D-03 Quartic linear search produced a step of 0.00395. Iteration 1 RMS(Cart)= 0.00040458 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25935 0.00002 0.00001 0.00007 0.00007 2.25942 R2 2.62206 -0.00004 -0.00002 -0.00035 -0.00037 2.62170 R3 2.83346 0.00002 0.00000 0.00019 0.00019 2.83365 R4 2.60712 0.00001 0.00001 0.00015 0.00015 2.60727 R5 2.49984 0.00001 -0.00000 -0.00000 -0.00001 2.49983 R6 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R7 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04161 R8 2.04465 -0.00000 -0.00000 -0.00001 -0.00001 2.04464 R9 2.05448 -0.00002 -0.00000 -0.00008 -0.00008 2.05440 R10 2.06503 0.00002 -0.00000 0.00008 0.00008 2.06511 R11 2.06313 -0.00000 -0.00000 -0.00001 -0.00001 2.06312 A1 2.13037 -0.00013 0.00002 0.00059 0.00061 2.13098 A2 2.20617 0.00039 -0.00002 -0.00087 -0.00089 2.20528 A3 1.94197 0.00011 -0.00002 0.00031 0.00029 1.94227 A4 2.05132 -0.00002 0.00000 -0.00006 -0.00006 2.05126 A5 2.11780 -0.00001 -0.00001 -0.00011 -0.00012 2.11768 A6 1.99976 -0.00001 -0.00000 -0.00010 -0.00011 1.99965 A7 2.16533 0.00002 0.00001 0.00021 0.00022 2.16555 A8 2.08407 0.00000 0.00000 0.00003 0.00003 2.08410 A9 2.12584 0.00000 0.00000 -0.00001 -0.00001 2.12583 A10 2.07325 -0.00000 -0.00000 -0.00002 -0.00002 2.07323 A11 1.92311 -0.00004 -0.00000 -0.00037 -0.00037 1.92274 A12 1.91104 0.00001 -0.00000 0.00005 0.00005 1.91109 A13 1.91050 0.00003 0.00001 0.00038 0.00038 1.91088 A14 1.92275 0.00001 -0.00001 0.00006 0.00005 1.92280 A15 1.92728 0.00001 0.00000 0.00021 0.00021 1.92749 A16 1.86833 -0.00003 0.00000 -0.00032 -0.00031 1.86802 D1 -1.04720 0.01017 0.00000 0.00000 0.00000 -1.04720 D2 2.19195 0.00633 0.00017 -0.00030 -0.00013 2.19182 D3 -0.02810 -0.00200 0.00001 -0.00048 -0.00047 -0.02857 D4 2.08929 -0.00200 0.00000 -0.00062 -0.00061 2.08868 D5 -2.15078 -0.00201 0.00001 -0.00075 -0.00074 -2.15152 D6 3.01075 0.00200 -0.00016 -0.00006 -0.00022 3.01052 D7 -1.15504 0.00200 -0.00017 -0.00020 -0.00037 -1.15541 D8 0.88807 0.00199 -0.00016 -0.00033 -0.00050 0.88757 D9 -2.91968 -0.00000 -0.00013 0.00071 0.00058 -2.91910 D10 0.24720 -0.00000 -0.00015 0.00073 0.00058 0.24779 D11 -3.13372 0.00001 -0.00003 0.00028 0.00024 -3.13348 D12 -0.00039 0.00000 -0.00002 0.00011 0.00009 -0.00030 D13 -0.01990 0.00001 -0.00002 0.00025 0.00024 -0.01966 D14 3.11344 0.00000 -0.00000 0.00008 0.00008 3.11352 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.687663D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1956 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3875 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4994 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3796 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3229 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0839 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.0609 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.4043 -DE/DX = 0.0004 ! ! A3 A(3,2,9) 111.267 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.5321 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.341 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5776 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.0642 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4086 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8015 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7883 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.1863 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4947 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.4636 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.1653 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4252 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.0475 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -60.0 -DE/DX = 0.0102 ! ! D2 D(9,2,3,4) 125.5896 -DE/DX = 0.0063 ! ! D3 D(1,2,9,10) -1.6101 -DE/DX = -0.002 ! ! D4 D(1,2,9,11) 119.7075 -DE/DX = -0.002 ! ! D5 D(1,2,9,12) -123.2306 -DE/DX = -0.002 ! ! D6 D(3,2,9,10) 172.5031 -DE/DX = 0.002 ! ! D7 D(3,2,9,11) -66.1792 -DE/DX = 0.002 ! ! D8 D(3,2,9,12) 50.8827 -DE/DX = 0.002 ! ! D9 D(2,3,4,5) -167.2855 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 14.1637 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -179.549 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.0223 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.1399 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.3868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02593276 RMS(Int)= 0.01013670 Iteration 2 RMS(Cart)= 0.00048648 RMS(Int)= 0.01013005 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.01013005 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01013005 Iteration 1 RMS(Cart)= 0.00992096 RMS(Int)= 0.00389224 Iteration 2 RMS(Cart)= 0.00380783 RMS(Int)= 0.00432849 Iteration 3 RMS(Cart)= 0.00146342 RMS(Int)= 0.00469280 Iteration 4 RMS(Cart)= 0.00056272 RMS(Int)= 0.00485474 Iteration 5 RMS(Cart)= 0.00021642 RMS(Int)= 0.00491985 Iteration 6 RMS(Cart)= 0.00008324 RMS(Int)= 0.00494529 Iteration 7 RMS(Cart)= 0.00003202 RMS(Int)= 0.00495513 Iteration 8 RMS(Cart)= 0.00001232 RMS(Int)= 0.00495892 Iteration 9 RMS(Cart)= 0.00000474 RMS(Int)= 0.00496038 Iteration 10 RMS(Cart)= 0.00000182 RMS(Int)= 0.00496094 Iteration 11 RMS(Cart)= 0.00000070 RMS(Int)= 0.00496116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.393104 -1.618663 1.864615 2 6 0 -0.079219 -0.527425 1.489885 3 8 0 1.234257 -0.207209 1.178470 4 6 0 2.195064 -0.452680 2.137826 5 6 0 3.416828 0.043007 2.030355 6 1 0 4.147107 -0.175177 2.796124 7 1 0 3.710862 0.657750 1.189833 8 1 0 1.868380 -1.092323 2.949723 9 6 0 -1.000876 0.623246 1.215872 10 1 0 -2.034376 0.317962 1.359320 11 1 0 -0.756906 1.453047 1.883853 12 1 0 -0.846475 0.978465 0.195101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.195720 0.000000 3 O 2.260819 1.387349 0.000000 4 C 2.851802 2.365963 1.379772 0.000000 5 C 4.159831 3.583273 2.356254 1.322861 0.000000 6 H 4.854367 4.437586 3.332045 2.078662 1.080423 7 H 4.741300 3.982385 2.623330 2.104612 1.082055 8 H 2.562968 2.498676 2.079153 1.083993 2.128826 9 C 2.411723 1.499525 2.384716 3.495947 4.529477 10 H 2.588361 2.134095 3.315489 4.368996 5.499228 11 H 3.093239 2.129962 2.686772 3.522844 4.407917 12 H 3.120560 2.129049 2.588877 3.882437 4.734870 6 7 8 9 10 6 H 0.000000 7 H 1.861249 0.000000 8 H 2.461167 3.091069 0.000000 9 C 5.443932 4.711936 3.765905 0.000000 10 H 6.365400 5.757773 4.444074 1.087152 0.000000 11 H 5.247161 4.590764 3.808821 1.092836 1.787592 12 H 5.747354 4.675647 4.387088 1.091784 1.789631 11 12 11 H 0.000000 12 H 1.756455 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6312299 2.2336027 1.8729721 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6012164330 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.93D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000660 -0.014900 0.016215 Rot= 0.999980 0.006102 -0.001418 0.001193 Ang= 0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564504640 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000047985 0.001466027 0.006675446 2 6 0.001247068 -0.005265382 -0.008219906 3 8 -0.002263070 0.011572907 0.006101940 4 6 0.001034006 -0.007368167 -0.002078714 5 6 -0.000172778 0.000113727 -0.000445216 6 1 -0.000067795 0.000099734 0.000042322 7 1 0.000075789 -0.000061111 0.000003176 8 1 -0.000166280 0.000184286 -0.000224534 9 6 0.000278930 -0.000502348 -0.001727941 10 1 0.000077041 -0.000124736 -0.000140561 11 1 0.000159991 -0.000354611 0.000063796 12 1 -0.000250887 0.000239672 -0.000049809 ------------------------------------------------------------------- Cartesian Forces: Max 0.011572907 RMS 0.003264035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009425014 RMS 0.001967986 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00137 0.00434 0.02568 0.03187 0.03716 Eigenvalues --- 0.04724 0.05358 0.05599 0.10262 0.10525 Eigenvalues --- 0.12363 0.12854 0.13383 0.14314 0.15199 Eigenvalues --- 0.19020 0.21103 0.25347 0.32565 0.33379 Eigenvalues --- 0.33484 0.34835 0.34921 0.35685 0.35908 Eigenvalues --- 0.36092 0.40656 0.61830 0.915011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.14343290D-04 EMin= 1.37121035D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03110668 RMS(Int)= 0.00051991 Iteration 2 RMS(Cart)= 0.00074563 RMS(Int)= 0.00007317 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00007317 Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00001044 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001080 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25958 0.00074 0.00000 0.00152 0.00152 2.26110 R2 2.62171 -0.00119 0.00000 -0.00552 -0.00552 2.61619 R3 2.83369 -0.00039 0.00000 0.00027 0.00027 2.83396 R4 2.60739 -0.00014 0.00000 0.00122 0.00122 2.60862 R5 2.49985 -0.00006 0.00000 -0.00031 -0.00031 2.49953 R6 2.04845 -0.00023 0.00000 -0.00101 -0.00101 2.04744 R7 2.04170 -0.00004 0.00000 -0.00010 -0.00010 2.04161 R8 2.04479 -0.00002 0.00000 -0.00012 -0.00012 2.04466 R9 2.05442 -0.00006 0.00000 -0.00009 -0.00009 2.05433 R10 2.06516 -0.00019 0.00000 -0.00012 -0.00012 2.06504 R11 2.06317 0.00009 0.00000 -0.00032 -0.00032 2.06285 A1 2.12883 0.00141 0.00000 0.00562 0.00535 2.13418 A2 2.20959 -0.00024 0.00000 -0.00377 -0.00401 2.20558 A3 1.94311 -0.00106 0.00000 -0.00409 -0.00434 1.93877 A4 2.05120 -0.00043 0.00000 0.00150 0.00150 2.05270 A5 2.11763 -0.00049 0.00000 -0.00264 -0.00264 2.11499 A6 1.99972 0.00001 0.00000 -0.00052 -0.00053 1.99919 A7 2.16554 0.00048 0.00000 0.00327 0.00326 2.16880 A8 2.08405 -0.00006 0.00000 0.00007 0.00006 2.08411 A9 2.12581 0.00010 0.00000 0.00034 0.00033 2.12615 A10 2.07329 -0.00004 0.00000 -0.00038 -0.00038 2.07291 A11 1.92272 -0.00018 0.00000 -0.00125 -0.00125 1.92147 A12 1.91108 -0.00055 0.00000 -0.00035 -0.00035 1.91073 A13 1.91091 0.00062 0.00000 0.00166 0.00166 1.91256 A14 1.92282 0.00025 0.00000 -0.00129 -0.00129 1.92153 A15 1.92748 -0.00018 0.00000 0.00038 0.00038 1.92787 A16 1.86801 0.00004 0.00000 0.00092 0.00092 1.86893 D1 -0.94248 0.00943 0.00000 0.00000 0.00000 -0.94248 D2 2.25711 0.00750 0.00000 0.03933 0.03947 2.29658 D3 -0.04918 -0.00103 0.00000 0.00288 0.00283 -0.04635 D4 2.06808 -0.00119 0.00000 0.00026 0.00020 2.06828 D5 -2.17212 -0.00110 0.00000 0.00213 0.00207 -2.17004 D6 3.03113 0.00106 0.00000 -0.03830 -0.03825 2.99288 D7 -1.13480 0.00090 0.00000 -0.04092 -0.04087 -1.17567 D8 0.90819 0.00100 0.00000 -0.03905 -0.03900 0.86919 D9 -2.91909 -0.00013 0.00000 -0.03916 -0.03917 -2.95826 D10 0.24780 -0.00022 0.00000 -0.04358 -0.04358 0.20422 D11 -3.13348 -0.00016 0.00000 -0.00862 -0.00862 3.14109 D12 -0.00030 -0.00011 0.00000 -0.00565 -0.00565 -0.00595 D13 -0.01966 -0.00006 0.00000 -0.00383 -0.00383 -0.02349 D14 3.11352 -0.00001 0.00000 -0.00086 -0.00086 3.11266 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.094728 0.001800 NO RMS Displacement 0.031092 0.001200 NO Predicted change in Energy=-1.098016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.388005 -1.617225 1.856042 2 6 0 -0.076715 -0.515599 1.507920 3 8 0 1.230483 -0.179173 1.200205 4 6 0 2.198935 -0.442433 2.148019 5 6 0 3.427719 0.030338 2.021141 6 1 0 4.163126 -0.192989 2.780419 7 1 0 3.722086 0.633524 1.172485 8 1 0 1.868545 -1.070599 2.966637 9 6 0 -1.009738 0.621166 1.214274 10 1 0 -2.041253 0.293833 1.317343 11 1 0 -0.807034 1.445864 1.901976 12 1 0 -0.826607 0.993293 0.204516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196524 0.000000 3 O 2.262215 1.384426 0.000000 4 C 2.856160 2.365093 1.380420 0.000000 5 C 4.159504 3.583644 2.354927 1.322695 0.000000 6 H 4.857542 4.438421 3.331316 2.078508 1.080371 7 H 4.735607 3.982950 2.620941 2.104600 1.081990 8 H 2.573760 2.493976 2.078953 1.083460 2.130036 9 C 2.410149 1.499666 2.378935 3.506952 4.548751 10 H 2.583712 2.133286 3.307826 4.383071 5.520364 11 H 3.091959 2.129785 2.699019 3.558378 4.466659 12 H 3.120050 2.130247 2.568597 3.872004 4.725113 6 7 8 9 10 6 H 0.000000 7 H 1.860938 0.000000 8 H 2.463733 3.091704 0.000000 9 C 5.465728 4.732025 3.770592 0.000000 10 H 6.393114 5.775158 4.457394 1.087103 0.000000 11 H 5.306598 4.658860 3.824240 1.092771 1.786692 12 H 5.739335 4.664440 4.376391 1.091616 1.789691 11 12 11 H 0.000000 12 H 1.756864 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7141097 2.2259197 1.8664439 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5838322338 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.97D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000228 0.021494 0.010551 Rot= 0.999998 -0.001978 -0.000253 -0.000251 Ang= -0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564612285 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001305225 0.002347302 0.008648163 2 6 -0.001366183 -0.006587694 -0.013950078 3 8 -0.000875704 0.011045345 0.008213884 4 6 0.001006159 -0.006771033 -0.002953107 5 6 -0.000000320 0.000002614 0.000015816 6 1 0.000012834 -0.000006709 -0.000003006 7 1 -0.000004123 0.000000391 0.000000481 8 1 -0.000015182 -0.000017166 0.000010868 9 6 -0.000047430 -0.000012581 0.000013685 10 1 0.000003463 -0.000007481 -0.000005540 11 1 -0.000012059 0.000002207 0.000003711 12 1 -0.000006681 0.000004804 0.000005124 ------------------------------------------------------------------- Cartesian Forces: Max 0.013950078 RMS 0.003971047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010668146 RMS 0.002121194 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-04 DEPred=-1.10D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 1.8155D+00 2.9859D-01 Trust test= 9.80D-01 RLast= 9.95D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00440 0.02568 0.03187 0.03759 Eigenvalues --- 0.04725 0.05360 0.05600 0.10259 0.10526 Eigenvalues --- 0.12374 0.12866 0.13387 0.14347 0.15160 Eigenvalues --- 0.18984 0.21114 0.25334 0.32581 0.33374 Eigenvalues --- 0.33460 0.34837 0.34922 0.35685 0.35906 Eigenvalues --- 0.36089 0.40586 0.61830 0.914921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.23589584D-07 EMin= 1.36748230D-03 Quartic linear search produced a step of -0.00557. Iteration 1 RMS(Cart)= 0.00175290 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 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 2.26110 0.00002 -0.00001 0.00005 0.00004 2.26114 R2 2.61619 -0.00002 0.00003 -0.00017 -0.00014 2.61605 R3 2.83396 0.00003 -0.00000 0.00017 0.00017 2.83413 R4 2.60862 -0.00001 -0.00001 0.00018 0.00017 2.60879 R5 2.49953 0.00000 0.00000 -0.00002 -0.00002 2.49951 R6 2.04744 0.00002 0.00001 0.00007 0.00008 2.04752 R7 2.04161 0.00001 0.00000 0.00002 0.00002 2.04163 R8 2.04466 -0.00000 0.00000 0.00001 0.00001 2.04467 R9 2.05433 -0.00000 0.00000 -0.00001 -0.00001 2.05432 R10 2.06504 0.00000 0.00000 0.00004 0.00004 2.06507 R11 2.06285 -0.00000 0.00000 -0.00004 -0.00004 2.06282 A1 2.13418 -0.00018 -0.00003 0.00054 0.00051 2.13469 A2 2.20558 0.00042 0.00002 -0.00087 -0.00084 2.20473 A3 1.93877 0.00015 0.00002 0.00035 0.00038 1.93914 A4 2.05270 -0.00018 -0.00001 -0.00117 -0.00118 2.05152 A5 2.11499 0.00002 0.00001 0.00004 0.00006 2.11504 A6 1.99919 -0.00002 0.00000 -0.00019 -0.00018 1.99901 A7 2.16880 0.00000 -0.00002 0.00014 0.00012 2.16892 A8 2.08411 0.00001 -0.00000 0.00014 0.00014 2.08426 A9 2.12615 -0.00001 -0.00000 -0.00010 -0.00010 2.12604 A10 2.07291 -0.00000 0.00000 -0.00004 -0.00004 2.07287 A11 1.92147 -0.00002 0.00001 -0.00028 -0.00028 1.92120 A12 1.91073 0.00001 0.00000 -0.00003 -0.00003 1.91070 A13 1.91256 0.00001 -0.00001 0.00040 0.00039 1.91295 A14 1.92153 -0.00000 0.00001 -0.00016 -0.00015 1.92138 A15 1.92787 -0.00000 -0.00000 0.00007 0.00007 1.92793 A16 1.86893 -0.00000 -0.00001 0.00002 0.00001 1.86895 D1 -0.94248 0.01067 -0.00000 0.00000 0.00000 -0.94248 D2 2.29658 0.00662 -0.00022 -0.00019 -0.00041 2.29618 D3 -0.04635 -0.00211 -0.00002 -0.00252 -0.00253 -0.04889 D4 2.06828 -0.00211 -0.00000 -0.00291 -0.00292 2.06537 D5 -2.17004 -0.00210 -0.00001 -0.00268 -0.00269 -2.17273 D6 2.99288 0.00210 0.00021 -0.00222 -0.00201 2.99087 D7 -1.17567 0.00209 0.00023 -0.00262 -0.00239 -1.17806 D8 0.86919 0.00210 0.00022 -0.00238 -0.00216 0.86703 D9 -2.95826 0.00000 0.00022 0.00341 0.00363 -2.95463 D10 0.20422 0.00001 0.00024 0.00377 0.00401 0.20822 D11 3.14109 0.00001 0.00005 0.00067 0.00071 -3.14139 D12 -0.00595 0.00001 0.00003 0.00032 0.00035 -0.00560 D13 -0.02349 0.00001 0.00002 0.00028 0.00030 -0.02320 D14 3.11266 -0.00000 0.00000 -0.00007 -0.00007 3.11259 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005955 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-3.103352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.388693 -1.616014 1.859193 2 6 0 -0.076335 -0.515513 1.508407 3 8 0 1.230728 -0.180748 1.198645 4 6 0 2.198896 -0.443412 2.147047 5 6 0 3.427183 0.030954 2.021415 6 1 0 4.162581 -0.192438 2.780701 7 1 0 3.721262 0.635321 1.173494 8 1 0 1.868623 -1.072853 2.964784 9 6 0 -1.009211 0.621315 1.214073 10 1 0 -2.040690 0.293866 1.317091 11 1 0 -0.806812 1.446106 1.901785 12 1 0 -0.825991 0.993416 0.204342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196546 0.000000 3 O 2.262485 1.384353 0.000000 4 C 2.855429 2.364262 1.380511 0.000000 5 C 4.159295 3.582798 2.355034 1.322685 0.000000 6 H 4.856938 4.437512 3.331486 2.078596 1.080384 7 H 4.736078 3.982252 2.620947 2.104535 1.081995 8 H 2.571543 2.492895 2.078945 1.083500 2.130128 9 C 2.409744 1.499756 2.379258 3.506570 4.547738 10 H 2.582752 2.133163 3.307788 4.382521 5.519314 11 H 3.090828 2.129857 2.700486 3.558751 4.465834 12 H 3.120719 2.130595 2.568539 3.871501 4.724149 6 7 8 9 10 6 H 0.000000 7 H 1.860931 0.000000 8 H 2.463992 3.091740 0.000000 9 C 5.464791 4.730668 3.770560 0.000000 10 H 6.392121 5.773846 4.457078 1.087099 0.000000 11 H 5.305863 4.657385 3.825320 1.092791 1.786611 12 H 5.738443 4.663154 4.376123 1.091597 1.789713 11 12 11 H 0.000000 12 H 1.756874 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7114584 2.2265636 1.8669249 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5914530625 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000559 -0.002992 0.000107 Rot= 1.000000 0.000535 -0.000107 0.000147 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564612541 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001445852 0.002336666 0.008614800 2 6 -0.001648185 -0.006534688 -0.013967253 3 8 -0.000861468 0.010993829 0.008303409 4 6 0.001065635 -0.006797655 -0.002933452 5 6 0.000001307 0.000000255 -0.000013700 6 1 -0.000003411 -0.000000326 0.000001611 7 1 0.000001042 0.000000303 0.000001537 8 1 0.000002324 0.000009883 -0.000003627 9 6 -0.000002394 -0.000010471 -0.000005355 10 1 -0.000001582 0.000002501 -0.000002093 11 1 -0.000002294 -0.000001352 0.000003771 12 1 0.000003174 0.000001054 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.013967253 RMS 0.003974818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010668202 RMS 0.002120496 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.56D-07 DEPred=-3.10D-07 R= 8.25D-01 Trust test= 8.25D-01 RLast= 8.34D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00134 0.00469 0.02568 0.03188 0.03742 Eigenvalues --- 0.04714 0.05360 0.05600 0.10243 0.10541 Eigenvalues --- 0.12112 0.12811 0.13380 0.14369 0.16481 Eigenvalues --- 0.19493 0.21542 0.25564 0.32619 0.33113 Eigenvalues --- 0.33396 0.34834 0.34949 0.35685 0.35935 Eigenvalues --- 0.36061 0.41211 0.61832 0.914851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.93088129D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19586 -0.19586 Iteration 1 RMS(Cart)= 0.00187641 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26114 -0.00000 0.00001 -0.00000 0.00001 2.26115 R2 2.61605 0.00001 -0.00003 -0.00001 -0.00004 2.61601 R3 2.83413 -0.00000 0.00003 -0.00004 -0.00001 2.83412 R4 2.60879 0.00001 0.00003 -0.00004 -0.00001 2.60878 R5 2.49951 -0.00000 -0.00000 0.00000 0.00000 2.49951 R6 2.04752 -0.00001 0.00001 -0.00004 -0.00003 2.04749 R7 2.04163 -0.00000 0.00000 -0.00001 -0.00000 2.04163 R8 2.04467 -0.00000 0.00000 -0.00001 -0.00001 2.04467 R9 2.05432 0.00000 -0.00000 0.00000 0.00000 2.05432 R10 2.06507 0.00000 0.00001 0.00003 0.00004 2.06511 R11 2.06282 0.00000 -0.00001 -0.00002 -0.00003 2.06279 A1 2.13469 -0.00031 0.00010 -0.00010 -0.00000 2.13469 A2 2.20473 0.00058 -0.00017 0.00012 -0.00004 2.20469 A3 1.93914 0.00011 0.00007 -0.00003 0.00005 1.93919 A4 2.05152 0.00007 -0.00023 0.00058 0.00035 2.05188 A5 2.11504 -0.00001 0.00001 -0.00004 -0.00003 2.11501 A6 1.99901 0.00001 -0.00004 0.00008 0.00004 1.99905 A7 2.16892 0.00000 0.00002 -0.00003 -0.00001 2.16891 A8 2.08426 -0.00001 0.00003 -0.00007 -0.00005 2.08421 A9 2.12604 0.00000 -0.00002 0.00005 0.00003 2.12608 A10 2.07287 0.00000 -0.00001 0.00002 0.00001 2.07288 A11 1.92120 0.00001 -0.00005 0.00008 0.00003 1.92122 A12 1.91070 -0.00000 -0.00001 -0.00013 -0.00013 1.91057 A13 1.91295 -0.00000 0.00008 0.00006 0.00013 1.91309 A14 1.92138 -0.00000 -0.00003 -0.00013 -0.00016 1.92122 A15 1.92793 -0.00000 0.00001 0.00011 0.00013 1.92806 A16 1.86895 0.00000 0.00000 0.00000 0.00001 1.86895 D1 -0.94248 0.01067 0.00000 0.00000 0.00000 -0.94248 D2 2.29618 0.00662 -0.00008 0.00011 0.00002 2.29620 D3 -0.04889 -0.00210 -0.00050 -0.00143 -0.00192 -0.05081 D4 2.06537 -0.00210 -0.00057 -0.00162 -0.00219 2.06318 D5 -2.17273 -0.00210 -0.00053 -0.00166 -0.00219 -2.17492 D6 2.99087 0.00209 -0.00039 -0.00155 -0.00194 2.98893 D7 -1.17806 0.00209 -0.00047 -0.00174 -0.00221 -1.18027 D8 0.86703 0.00209 -0.00042 -0.00178 -0.00221 0.86482 D9 -2.95463 -0.00001 0.00071 -0.00285 -0.00213 -2.95676 D10 0.20822 -0.00001 0.00078 -0.00306 -0.00228 0.20594 D11 -3.14139 -0.00000 0.00014 -0.00040 -0.00026 3.14154 D12 -0.00560 0.00000 0.00007 -0.00020 -0.00013 -0.00573 D13 -0.02320 -0.00000 0.00006 -0.00015 -0.00010 -0.02329 D14 3.11259 0.00000 -0.00001 0.00004 0.00003 3.11262 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.001877 0.001200 NO Predicted change in Energy=-6.553399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.388485 -1.616150 1.858695 2 6 0 -0.076358 -0.515431 1.508375 3 8 0 1.230686 -0.180153 1.199186 4 6 0 2.198942 -0.442633 2.147542 5 6 0 3.427649 0.030359 2.020840 6 1 0 4.163028 -0.192657 2.780252 7 1 0 3.722055 0.633291 1.172015 8 1 0 1.868347 -1.070614 2.966253 9 6 0 -1.009549 0.621143 1.214074 10 1 0 -2.040976 0.292791 1.314715 11 1 0 -0.809092 1.444870 1.903656 12 1 0 -0.824705 0.995182 0.205373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196550 0.000000 3 O 2.262467 1.384332 0.000000 4 C 2.855758 2.364492 1.380505 0.000000 5 C 4.159346 3.583095 2.355011 1.322685 0.000000 6 H 4.857146 4.437820 3.331449 2.078567 1.080382 7 H 4.735827 3.982542 2.620944 2.104552 1.081992 8 H 2.572467 2.493094 2.078957 1.083486 2.130111 9 C 2.409718 1.499753 2.379276 3.506765 4.548475 10 H 2.582770 2.133179 3.307688 4.383076 5.520267 11 H 3.090109 2.129771 2.701421 3.559553 4.468170 12 H 3.121349 2.130678 2.567822 3.870630 4.723274 6 7 8 9 10 6 H 0.000000 7 H 1.860934 0.000000 8 H 2.463933 3.091734 0.000000 9 C 5.465413 4.731807 3.770208 0.000000 10 H 6.393209 5.774845 4.457495 1.087099 0.000000 11 H 5.307720 4.661036 3.824324 1.092809 1.786526 12 H 5.737459 4.662444 4.375215 1.091581 1.789779 11 12 11 H 0.000000 12 H 1.756881 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7139790 2.2261005 1.8667015 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5873112958 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000040 0.000540 0.000082 Rot= 1.000000 -0.000074 -0.000002 -0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.564612608 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001446565 0.002334427 0.008623910 2 6 -0.001630755 -0.006546862 -0.013965631 3 8 -0.000861805 0.011005186 0.008290454 4 6 0.001044143 -0.006792654 -0.002947685 5 6 0.000000837 0.000000423 -0.000000007 6 1 -0.000000223 0.000000474 0.000000401 7 1 -0.000000286 -0.000000294 0.000000076 8 1 0.000000004 -0.000000244 -0.000000171 9 6 0.000002509 0.000001413 0.000000791 10 1 -0.000000891 0.000000272 -0.000000852 11 1 -0.000000736 -0.000001298 -0.000000206 12 1 0.000000636 -0.000000844 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.013965631 RMS 0.003975555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010677961 RMS 0.002122393 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.68D-08 DEPred=-6.55D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.07D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00120 0.00481 0.02569 0.03189 0.03733 Eigenvalues --- 0.04715 0.05364 0.05600 0.10259 0.10540 Eigenvalues --- 0.12338 0.12873 0.13413 0.14380 0.16736 Eigenvalues --- 0.19504 0.21544 0.25559 0.32624 0.33325 Eigenvalues --- 0.33443 0.34850 0.34949 0.35687 0.35991 Eigenvalues --- 0.36070 0.41353 0.61832 0.914871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.85162624D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08460 -0.03121 -0.05340 Iteration 1 RMS(Cart)= 0.00014211 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26115 -0.00000 0.00000 -0.00000 -0.00000 2.26115 R2 2.61601 -0.00000 -0.00001 0.00002 0.00001 2.61602 R3 2.83412 -0.00000 0.00001 -0.00002 -0.00001 2.83412 R4 2.60878 -0.00000 0.00001 -0.00001 -0.00000 2.60878 R5 2.49951 0.00000 -0.00000 0.00000 0.00000 2.49951 R6 2.04749 0.00000 0.00000 -0.00000 0.00000 2.04749 R7 2.04163 0.00000 0.00000 -0.00000 0.00000 2.04163 R8 2.04467 -0.00000 0.00000 -0.00000 -0.00000 2.04467 R9 2.05432 0.00000 -0.00000 0.00000 0.00000 2.05432 R10 2.06511 -0.00000 0.00000 -0.00000 0.00000 2.06511 R11 2.06279 0.00000 -0.00000 0.00000 -0.00000 2.06279 A1 2.13469 -0.00031 0.00003 -0.00005 -0.00002 2.13467 A2 2.20469 0.00059 -0.00005 0.00009 0.00004 2.20473 A3 1.93919 0.00010 0.00002 -0.00004 -0.00001 1.93918 A4 2.05188 -0.00000 -0.00003 0.00001 -0.00002 2.05186 A5 2.11501 0.00000 0.00000 0.00001 0.00001 2.11502 A6 1.99905 -0.00000 -0.00001 0.00000 -0.00000 1.99905 A7 2.16891 -0.00000 0.00001 -0.00001 -0.00000 2.16891 A8 2.08421 -0.00000 0.00000 -0.00001 -0.00000 2.08421 A9 2.12608 -0.00000 -0.00000 0.00000 -0.00000 2.12608 A10 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07289 A11 1.92122 0.00000 -0.00001 0.00003 0.00002 1.92124 A12 1.91057 -0.00000 -0.00001 -0.00001 -0.00002 1.91055 A13 1.91309 -0.00000 0.00003 -0.00003 0.00000 1.91309 A14 1.92122 -0.00000 -0.00002 0.00000 -0.00002 1.92120 A15 1.92806 -0.00000 0.00001 -0.00000 0.00001 1.92807 A16 1.86895 0.00000 0.00000 0.00001 0.00001 1.86896 D1 -0.94248 0.01068 0.00000 0.00000 0.00000 -0.94248 D2 2.29620 0.00662 -0.00002 0.00003 0.00000 2.29620 D3 -0.05081 -0.00210 -0.00030 0.00000 -0.00029 -0.05110 D4 2.06318 -0.00210 -0.00034 0.00002 -0.00032 2.06285 D5 -2.17492 -0.00210 -0.00033 0.00001 -0.00032 -2.17524 D6 2.98893 0.00210 -0.00027 -0.00003 -0.00030 2.98863 D7 -1.18027 0.00210 -0.00031 -0.00001 -0.00033 -1.18060 D8 0.86482 0.00210 -0.00030 -0.00002 -0.00033 0.86449 D9 -2.95676 0.00000 0.00001 0.00002 0.00003 -2.95673 D10 0.20594 0.00000 0.00002 0.00002 0.00004 0.20598 D11 3.14154 -0.00000 0.00002 -0.00002 -0.00000 3.14154 D12 -0.00573 -0.00000 0.00001 -0.00001 -0.00000 -0.00573 D13 -0.02329 -0.00000 0.00001 -0.00002 -0.00001 -0.02330 D14 3.11262 -0.00000 -0.00000 -0.00001 -0.00001 3.11261 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.143036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1965 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3843 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4998 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3805 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3227 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0835 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.3087 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.3194 -DE/DX = 0.0006 ! ! A3 A(3,2,9) 111.1074 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.5639 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.1812 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5371 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.2696 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4164 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8153 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7675 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.0778 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4676 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.6119 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.0776 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4696 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.0832 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -54.0 -DE/DX = 0.0107 ! ! D2 D(9,2,3,4) 131.5625 -DE/DX = 0.0066 ! ! D3 D(1,2,9,10) -2.9112 -DE/DX = -0.0021 ! ! D4 D(1,2,9,11) 118.2112 -DE/DX = -0.0021 ! ! D5 D(1,2,9,12) -124.6136 -DE/DX = -0.0021 ! ! D6 D(3,2,9,10) 171.253 -DE/DX = 0.0021 ! ! D7 D(3,2,9,11) -67.6245 -DE/DX = 0.0021 ! ! D8 D(3,2,9,12) 49.5506 -DE/DX = 0.0021 ! ! D9 D(2,3,4,5) -169.4099 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 11.7997 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.9971 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.3284 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.3345 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.34 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02554843 RMS(Int)= 0.01013021 Iteration 2 RMS(Cart)= 0.00049805 RMS(Int)= 0.01012354 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.01012354 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01012354 Iteration 1 RMS(Cart)= 0.00976082 RMS(Int)= 0.00388488 Iteration 2 RMS(Cart)= 0.00374177 RMS(Int)= 0.00432009 Iteration 3 RMS(Cart)= 0.00143625 RMS(Int)= 0.00468307 Iteration 4 RMS(Cart)= 0.00055158 RMS(Int)= 0.00484419 Iteration 5 RMS(Cart)= 0.00021187 RMS(Int)= 0.00490888 Iteration 6 RMS(Cart)= 0.00008139 RMS(Int)= 0.00493413 Iteration 7 RMS(Cart)= 0.00003127 RMS(Int)= 0.00494388 Iteration 8 RMS(Cart)= 0.00001201 RMS(Int)= 0.00494764 Iteration 9 RMS(Cart)= 0.00000461 RMS(Int)= 0.00494908 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00494964 Iteration 11 RMS(Cart)= 0.00000068 RMS(Int)= 0.00494985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.364602 -1.586806 1.915013 2 6 0 -0.074092 -0.496587 1.516334 3 8 0 1.230386 -0.145434 1.213943 4 6 0 2.206089 -0.453870 2.140677 5 6 0 3.433599 0.025760 2.028036 6 1 0 4.174941 -0.234073 2.769814 7 1 0 3.721172 0.670261 1.207795 8 1 0 1.882110 -1.121936 2.929875 9 6 0 -1.022572 0.621596 1.201109 10 1 0 -2.049364 0.283967 1.317370 11 1 0 -0.826865 1.464300 1.868821 12 1 0 -0.849260 0.972824 0.182188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.196628 0.000000 3 O 2.261203 1.384345 0.000000 4 C 2.818319 2.364499 1.380567 0.000000 5 C 4.127890 3.583096 2.355037 1.322692 0.000000 6 H 4.813317 4.437838 3.331515 2.078582 1.080434 7 H 4.721023 3.982557 2.620956 2.104618 1.082070 8 H 2.508737 2.493167 2.079116 1.083563 2.130174 9 C 2.412389 1.499771 2.379983 3.530392 4.571246 10 H 2.587545 2.133202 3.309357 4.396717 5.534853 11 H 3.086271 2.129787 2.693026 3.598902 4.499589 12 H 3.128782 2.130728 2.576810 3.899525 4.758883 6 7 8 9 10 6 H 0.000000 7 H 1.861084 0.000000 8 H 2.463940 3.091874 0.000000 9 C 5.496103 4.743998 3.803382 0.000000 10 H 6.412483 5.784489 4.475848 1.087111 0.000000 11 H 5.358575 4.663914 3.892685 1.092836 1.786557 12 H 5.778842 4.693854 4.404337 1.091603 1.789807 11 12 11 H 0.000000 12 H 1.756923 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7771692 2.2310838 1.8635843 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6824213350 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.84D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000509 -0.016104 0.017248 Rot= 0.999978 0.006292 -0.001467 0.001256 Ang= 0.75 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566336165 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000079886 0.001725968 0.006834159 2 6 0.001335955 -0.005576648 -0.008959642 3 8 -0.002275587 0.011404657 0.007095488 4 6 0.001006818 -0.007236234 -0.002642715 5 6 -0.000163998 0.000147112 -0.000439713 6 1 -0.000054763 0.000076389 0.000028464 7 1 0.000074052 -0.000045860 0.000005441 8 1 -0.000140558 0.000226480 -0.000209772 9 6 0.000311828 -0.000486875 -0.001608779 10 1 0.000082437 -0.000110300 -0.000116343 11 1 0.000154036 -0.000333269 0.000070304 12 1 -0.000250334 0.000208581 -0.000056892 ------------------------------------------------------------------- Cartesian Forces: Max 0.011404657 RMS 0.003384521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009582151 RMS 0.001990445 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00120 0.00481 0.02569 0.03189 0.03732 Eigenvalues --- 0.04715 0.05364 0.05599 0.10259 0.10541 Eigenvalues --- 0.12335 0.12869 0.13413 0.14384 0.16731 Eigenvalues --- 0.19507 0.21540 0.25568 0.32637 0.33350 Eigenvalues --- 0.33458 0.34857 0.34950 0.35686 0.35997 Eigenvalues --- 0.36075 0.41355 0.61832 0.914871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.88375431D-04 EMin= 1.20294915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02983185 RMS(Int)= 0.00049766 Iteration 2 RMS(Cart)= 0.00068366 RMS(Int)= 0.00006186 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006186 Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000850 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26130 0.00072 0.00000 0.00144 0.00144 2.26274 R2 2.61603 -0.00114 0.00000 -0.00518 -0.00518 2.61085 R3 2.83416 -0.00037 0.00000 0.00028 0.00028 2.83443 R4 2.60889 -0.00015 0.00000 0.00108 0.00108 2.60997 R5 2.49953 -0.00004 0.00000 -0.00024 -0.00024 2.49929 R6 2.04764 -0.00025 0.00000 -0.00098 -0.00098 2.04665 R7 2.04172 -0.00004 0.00000 -0.00008 -0.00008 2.04165 R8 2.04482 -0.00001 0.00000 -0.00012 -0.00012 2.04469 R9 2.05434 -0.00006 0.00000 -0.00005 -0.00005 2.05430 R10 2.06516 -0.00019 0.00000 -0.00016 -0.00016 2.06500 R11 2.06283 0.00008 0.00000 -0.00031 -0.00031 2.06252 A1 2.13252 0.00143 0.00000 0.00511 0.00489 2.13741 A2 2.20901 -0.00026 0.00000 -0.00315 -0.00336 2.20565 A3 1.94003 -0.00105 0.00000 -0.00401 -0.00423 1.93580 A4 2.05180 -0.00028 0.00000 0.00085 0.00085 2.05265 A5 2.11496 -0.00052 0.00000 -0.00260 -0.00261 2.11235 A6 1.99912 0.00005 0.00000 -0.00043 -0.00044 1.99868 A7 2.16890 0.00047 0.00000 0.00311 0.00311 2.17201 A8 2.08415 -0.00006 0.00000 0.00017 0.00016 2.08432 A9 2.12607 0.00010 0.00000 0.00025 0.00024 2.12631 A10 2.07295 -0.00004 0.00000 -0.00040 -0.00040 2.07255 A11 1.92122 -0.00017 0.00000 -0.00110 -0.00110 1.92012 A12 1.91054 -0.00052 0.00000 -0.00048 -0.00048 1.91006 A13 1.91311 0.00059 0.00000 0.00164 0.00164 1.91475 A14 1.92122 0.00022 0.00000 -0.00151 -0.00151 1.91971 A15 1.92806 -0.00017 0.00000 0.00034 0.00034 1.92840 A16 1.86896 0.00005 0.00000 0.00118 0.00117 1.87013 D1 -0.83776 0.00958 0.00000 0.00000 -0.00000 -0.83776 D2 2.36136 0.00749 0.00000 0.03627 0.03639 2.39775 D3 -0.07172 -0.00111 0.00000 0.00031 0.00026 -0.07146 D4 2.04224 -0.00127 0.00000 -0.00257 -0.00261 2.03963 D5 -2.19585 -0.00118 0.00000 -0.00047 -0.00052 -2.19636 D6 3.00924 0.00116 0.00000 -0.03759 -0.03754 2.97170 D7 -1.15998 0.00100 0.00000 -0.04046 -0.04042 -1.20039 D8 0.88512 0.00110 0.00000 -0.03837 -0.03832 0.84680 D9 -2.95672 -0.00015 0.00000 -0.03662 -0.03663 -2.99335 D10 0.20599 -0.00023 0.00000 -0.04043 -0.04043 0.16556 D11 3.14154 -0.00012 0.00000 -0.00716 -0.00717 3.13437 D12 -0.00573 -0.00009 0.00000 -0.00480 -0.00480 -0.01053 D13 -0.02330 -0.00004 0.00000 -0.00302 -0.00302 -0.02633 D14 3.11261 -0.00001 0.00000 -0.00066 -0.00066 3.11195 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.089214 0.001800 NO RMS Displacement 0.029835 0.001200 NO Predicted change in Energy=-9.630409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.360397 -1.585760 1.908078 2 6 0 -0.072010 -0.485545 1.533773 3 8 0 1.226647 -0.120252 1.235654 4 6 0 2.208859 -0.444394 2.150931 5 6 0 3.442258 0.014274 2.018512 6 1 0 4.188642 -0.250243 2.753487 7 1 0 3.729537 0.647921 1.189839 8 1 0 1.881797 -1.101433 2.947367 9 6 0 -1.029264 0.619716 1.199385 10 1 0 -2.052725 0.261261 1.275498 11 1 0 -0.874075 1.455407 1.886148 12 1 0 -0.827729 0.989048 0.192303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197391 0.000000 3 O 2.262427 1.381602 0.000000 4 C 2.821838 2.363248 1.381138 0.000000 5 C 4.127043 3.582578 2.353698 1.322567 0.000000 6 H 4.815815 4.438043 3.330785 2.078535 1.080392 7 H 4.715162 3.981808 2.618520 2.104593 1.082006 8 H 2.518358 2.488961 2.078917 1.083042 2.131340 9 C 2.411173 1.499917 2.374447 3.538815 4.586070 10 H 2.583722 2.132524 3.301730 4.407429 5.550487 11 H 3.084322 2.129500 2.705342 3.630955 4.552484 12 H 3.129204 2.131918 2.557262 3.887396 4.745315 6 7 8 9 10 6 H 0.000000 7 H 1.860772 0.000000 8 H 2.466505 3.092456 0.000000 9 C 5.513493 4.758894 3.806845 0.000000 10 H 6.434341 5.795809 4.486930 1.087086 0.000000 11 H 5.412266 4.725476 3.906206 1.092751 1.785523 12 H 5.767104 4.677619 4.393406 1.091438 1.789860 11 12 11 H 0.000000 12 H 1.757484 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8483567 2.2255821 1.8586336 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6837087568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.89D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000233 0.018979 0.010348 Rot= 0.999999 -0.001682 -0.000247 -0.000187 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566430517 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001023942 0.002652718 0.008617145 2 6 -0.000996599 -0.006936232 -0.014240670 3 8 -0.000972246 0.010867175 0.009009189 4 6 0.001058104 -0.006552105 -0.003424009 5 6 -0.000013782 0.000001495 0.000003470 6 1 0.000010349 -0.000011048 -0.000009257 7 1 0.000000695 0.000008597 -0.000000093 8 1 -0.000009925 0.000000066 0.000010523 9 6 -0.000092608 -0.000051878 -0.000000058 10 1 0.000013913 -0.000010964 0.000009216 11 1 -0.000004960 0.000020697 0.000004973 12 1 -0.000016882 0.000011478 0.000019571 ------------------------------------------------------------------- Cartesian Forces: Max 0.014240670 RMS 0.004049126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010677454 RMS 0.002122928 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.44D-05 DEPred=-9.63D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 1.8155D+00 2.8481D-01 Trust test= 9.80D-01 RLast= 9.49D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00483 0.02569 0.03189 0.03837 Eigenvalues --- 0.04717 0.05359 0.05601 0.10247 0.10541 Eigenvalues --- 0.12298 0.12856 0.13430 0.14361 0.16735 Eigenvalues --- 0.19457 0.21558 0.25516 0.32625 0.33320 Eigenvalues --- 0.33448 0.34841 0.34949 0.35686 0.35991 Eigenvalues --- 0.36069 0.41353 0.61832 0.914771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.41005060D-07 EMin= 1.20735708D-03 Quartic linear search produced a step of -0.00748. Iteration 1 RMS(Cart)= 0.00138375 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26274 0.00001 -0.00001 0.00010 0.00008 2.26283 R2 2.61085 0.00000 0.00004 -0.00046 -0.00042 2.61043 R3 2.83443 0.00003 -0.00000 0.00027 0.00027 2.83470 R4 2.60997 0.00002 -0.00001 0.00020 0.00020 2.61017 R5 2.49929 -0.00000 0.00000 -0.00004 -0.00004 2.49925 R6 2.04665 0.00001 0.00001 -0.00000 0.00000 2.04666 R7 2.04165 0.00000 0.00000 0.00001 0.00001 2.04165 R8 2.04469 0.00001 0.00000 0.00001 0.00001 2.04471 R9 2.05430 -0.00001 0.00000 -0.00005 -0.00005 2.05425 R10 2.06500 0.00002 0.00000 0.00004 0.00005 2.06505 R11 2.06252 -0.00002 0.00000 -0.00002 -0.00001 2.06250 A1 2.13741 -0.00008 -0.00004 0.00091 0.00088 2.13829 A2 2.20565 0.00027 0.00003 -0.00155 -0.00153 2.20413 A3 1.93580 0.00018 0.00003 0.00067 0.00070 1.93650 A4 2.05265 -0.00004 -0.00001 -0.00009 -0.00010 2.05255 A5 2.11235 -0.00001 0.00002 -0.00017 -0.00015 2.11220 A6 1.99868 -0.00000 0.00000 -0.00007 -0.00006 1.99862 A7 2.17201 0.00001 -0.00002 0.00023 0.00021 2.17222 A8 2.08432 0.00001 -0.00000 0.00005 0.00005 2.08437 A9 2.12631 -0.00000 -0.00000 -0.00003 -0.00003 2.12628 A10 2.07255 -0.00000 0.00000 -0.00003 -0.00002 2.07253 A11 1.92012 -0.00003 0.00001 -0.00049 -0.00048 1.91964 A12 1.91006 0.00002 0.00000 0.00025 0.00025 1.91031 A13 1.91475 0.00004 -0.00001 0.00042 0.00041 1.91516 A14 1.91971 0.00000 0.00001 0.00005 0.00006 1.91976 A15 1.92840 0.00000 -0.00000 -0.00009 -0.00009 1.92831 A16 1.87013 -0.00002 -0.00001 -0.00012 -0.00013 1.87000 D1 -0.83776 0.01068 0.00000 0.00000 0.00000 -0.83776 D2 2.39775 0.00661 -0.00027 -0.00021 -0.00048 2.39727 D3 -0.07146 -0.00211 -0.00000 0.00161 0.00160 -0.06986 D4 2.03963 -0.00212 0.00002 0.00152 0.00154 2.04117 D5 -2.19636 -0.00211 0.00000 0.00176 0.00176 -2.19460 D6 2.97170 0.00212 0.00028 0.00200 0.00228 2.97398 D7 -1.20039 0.00211 0.00030 0.00191 0.00221 -1.19818 D8 0.84680 0.00212 0.00029 0.00215 0.00243 0.84923 D9 -2.99335 -0.00001 0.00027 0.00050 0.00077 -2.99258 D10 0.16556 -0.00000 0.00030 0.00059 0.00089 0.16645 D11 3.13437 0.00002 0.00005 0.00052 0.00057 3.13494 D12 -0.01053 0.00001 0.00004 0.00029 0.00032 -0.01021 D13 -0.02633 0.00001 0.00002 0.00041 0.00043 -0.02589 D14 3.11195 0.00000 0.00000 0.00018 0.00019 3.11214 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004465 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-3.934655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.361133 -1.585242 1.907632 2 6 0 -0.071449 -0.485386 1.533128 3 8 0 1.227125 -0.120445 1.235243 4 6 0 2.209082 -0.444705 2.150908 5 6 0 3.442342 0.014448 2.019073 6 1 0 4.188746 -0.250472 2.753889 7 1 0 3.729571 0.648742 1.190867 8 1 0 1.881805 -1.102249 2.946841 9 6 0 -1.029250 0.619763 1.199303 10 1 0 -2.052422 0.261085 1.277861 11 1 0 -0.872892 1.456308 1.884798 12 1 0 -0.829983 0.988153 0.191433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197436 0.000000 3 O 2.262808 1.381380 0.000000 4 C 2.822413 2.363076 1.381241 0.000000 5 C 4.127693 3.582276 2.353672 1.322547 0.000000 6 H 4.816551 4.437871 3.330825 2.078553 1.080397 7 H 4.715749 3.981349 2.618369 2.104564 1.082013 8 H 2.518733 2.488837 2.078969 1.083044 2.131441 9 C 2.410425 1.500058 2.374957 3.539129 4.586235 10 H 2.581858 2.132284 3.301940 4.406900 5.550014 11 H 3.084387 2.129826 2.705206 3.630872 4.551728 12 H 3.128501 2.132331 2.559340 3.889542 4.747750 6 7 8 9 10 6 H 0.000000 7 H 1.860770 0.000000 8 H 2.466724 3.092515 0.000000 9 C 5.513757 4.758916 3.807027 0.000000 10 H 6.433703 5.795627 4.485791 1.087062 0.000000 11 H 5.411894 4.724020 3.906726 1.092776 1.785559 12 H 5.769576 4.680128 4.394980 1.091431 1.789779 11 12 11 H 0.000000 12 H 1.757411 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8508444 2.2251016 1.8584661 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6784192942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.89D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000502 0.000419 -0.000438 Rot= 1.000000 -0.000031 0.000056 0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566430891 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001253757 0.002599544 0.008584372 2 6 -0.001356268 -0.006851323 -0.014155296 3 8 -0.000953951 0.010810975 0.009030938 4 6 0.001042050 -0.006556228 -0.003457283 5 6 0.000001215 -0.000003603 0.000001722 6 1 0.000001703 0.000001983 0.000000273 7 1 0.000000233 -0.000000523 -0.000000167 8 1 -0.000001644 0.000000458 0.000006327 9 6 0.000008677 -0.000002364 -0.000010811 10 1 0.000002004 -0.000003897 -0.000002416 11 1 0.000001182 -0.000000146 0.000001589 12 1 0.000001042 0.000005122 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.014155296 RMS 0.004036437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010680491 RMS 0.002122209 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.73D-07 DEPred=-3.93D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 5.54D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00120 0.00485 0.02566 0.03189 0.03829 Eigenvalues --- 0.04725 0.05363 0.05610 0.10276 0.10539 Eigenvalues --- 0.12492 0.12988 0.13389 0.14351 0.17174 Eigenvalues --- 0.19469 0.21466 0.25457 0.32527 0.33317 Eigenvalues --- 0.33456 0.34833 0.34947 0.35687 0.36042 Eigenvalues --- 0.36113 0.41431 0.61832 0.915011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.45471805D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.13555 0.86445 Iteration 1 RMS(Cart)= 0.00142303 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26283 -0.00001 -0.00007 0.00006 -0.00002 2.26281 R2 2.61043 0.00000 0.00036 -0.00030 0.00006 2.61049 R3 2.83470 -0.00001 -0.00023 0.00020 -0.00003 2.83467 R4 2.61017 -0.00000 -0.00017 0.00015 -0.00002 2.61015 R5 2.49925 0.00000 0.00003 -0.00003 0.00001 2.49926 R6 2.04666 0.00001 -0.00000 0.00002 0.00001 2.04667 R7 2.04165 0.00000 -0.00001 0.00001 0.00000 2.04165 R8 2.04471 -0.00000 -0.00001 0.00001 -0.00000 2.04471 R9 2.05425 -0.00000 0.00004 -0.00004 0.00000 2.05425 R10 2.06505 0.00000 -0.00004 0.00007 0.00003 2.06507 R11 2.06250 0.00000 0.00001 -0.00004 -0.00003 2.06248 A1 2.13829 -0.00030 -0.00076 0.00071 -0.00005 2.13824 A2 2.20413 0.00058 0.00132 -0.00123 0.00009 2.20422 A3 1.93650 0.00009 -0.00061 0.00055 -0.00005 1.93645 A4 2.05255 -0.00002 0.00009 -0.00021 -0.00012 2.05242 A5 2.11220 0.00000 0.00013 -0.00008 0.00005 2.11225 A6 1.99862 -0.00000 0.00005 -0.00004 0.00002 1.99864 A7 2.17222 -0.00000 -0.00018 0.00012 -0.00006 2.17216 A8 2.08437 0.00000 -0.00005 0.00006 0.00002 2.08439 A9 2.12628 -0.00000 0.00003 -0.00003 -0.00000 2.12628 A10 2.07253 -0.00000 0.00002 -0.00004 -0.00002 2.07251 A11 1.91964 -0.00000 0.00041 -0.00042 -0.00000 1.91964 A12 1.91031 -0.00000 -0.00022 0.00010 -0.00012 1.91019 A13 1.91516 0.00000 -0.00035 0.00047 0.00012 1.91528 A14 1.91976 0.00000 -0.00005 -0.00006 -0.00010 1.91966 A15 1.92831 0.00000 0.00008 0.00004 0.00012 1.92843 A16 1.87000 -0.00000 0.00012 -0.00013 -0.00001 1.86999 D1 -0.83776 0.01068 -0.00000 0.00000 0.00000 -0.83776 D2 2.39727 0.00662 0.00042 -0.00030 0.00011 2.39738 D3 -0.06986 -0.00210 -0.00139 -0.00040 -0.00178 -0.07164 D4 2.04117 -0.00210 -0.00133 -0.00067 -0.00199 2.03918 D5 -2.19460 -0.00210 -0.00152 -0.00049 -0.00201 -2.19661 D6 2.97398 0.00209 -0.00197 0.00006 -0.00191 2.97207 D7 -1.19818 0.00209 -0.00191 -0.00021 -0.00212 -1.20030 D8 0.84923 0.00209 -0.00210 -0.00003 -0.00213 0.84710 D9 -2.99258 -0.00001 -0.00067 -0.00069 -0.00136 -2.99394 D10 0.16645 -0.00001 -0.00077 -0.00073 -0.00150 0.16495 D11 3.13494 -0.00000 -0.00049 0.00028 -0.00021 3.13473 D12 -0.01021 -0.00000 -0.00028 0.00013 -0.00015 -0.01036 D13 -0.02589 0.00000 -0.00038 0.00032 -0.00005 -0.02595 D14 3.11214 0.00000 -0.00016 0.00017 0.00001 3.11215 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-4.992646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.360761 -1.585244 1.907653 2 6 0 -0.071412 -0.485281 1.533231 3 8 0 1.227100 -0.119986 1.235362 4 6 0 2.209015 -0.444136 2.151096 5 6 0 3.442592 0.013995 2.018645 6 1 0 4.188897 -0.250665 2.753658 7 1 0 3.730175 0.647246 1.189766 8 1 0 1.881422 -1.100639 2.947767 9 6 0 -1.029437 0.619627 1.199318 10 1 0 -2.052489 0.260190 1.275966 11 1 0 -0.874666 1.455323 1.886230 12 1 0 -0.828895 0.989569 0.192284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197427 0.000000 3 O 2.262798 1.381412 0.000000 4 C 2.822258 2.363006 1.381231 0.000000 5 C 4.127394 3.582336 2.353697 1.322551 0.000000 6 H 4.816245 4.437873 3.330847 2.078568 1.080397 7 H 4.715414 3.981538 2.618417 2.104566 1.082013 8 H 2.518743 2.488602 2.078978 1.083050 2.131415 9 C 2.410460 1.500044 2.374928 3.539074 4.586625 10 H 2.581976 2.132271 3.301800 4.407079 5.550505 11 H 3.083765 2.129735 2.706039 3.631417 4.553425 12 H 3.129105 2.132393 2.558562 3.888618 4.746888 6 7 8 9 10 6 H 0.000000 7 H 1.860760 0.000000 8 H 2.466693 3.092500 0.000000 9 C 5.514017 4.759701 3.806506 0.000000 10 H 6.434240 5.796244 4.485803 1.087063 0.000000 11 H 5.413178 4.726797 3.905870 1.092791 1.785507 12 H 5.768626 4.679452 4.394027 1.091417 1.789844 11 12 11 H 0.000000 12 H 1.757406 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8520736 2.2250109 1.8584754 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6790798732 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.89D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000044 0.000131 0.000091 Rot= 1.000000 -0.000003 -0.000022 -0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.566430940 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001240059 0.002601120 0.008598156 2 6 -0.001330160 -0.006845827 -0.014203712 3 8 -0.000965526 0.010798253 0.009053913 4 6 0.001057900 -0.006552780 -0.003448308 5 6 -0.000001100 -0.000000065 0.000000370 6 1 0.000000042 0.000000328 -0.000000138 7 1 0.000000058 0.000000065 -0.000000542 8 1 0.000000027 -0.000000359 -0.000001127 9 6 -0.000000351 -0.000000035 0.000001142 10 1 -0.000000290 -0.000000017 -0.000000345 11 1 -0.000000295 -0.000000569 0.000000551 12 1 -0.000000365 -0.000000116 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.014203712 RMS 0.004041688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010689207 RMS 0.002123957 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.97D-08 DEPred=-4.99D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 5.31D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00110 0.00512 0.02569 0.03189 0.03803 Eigenvalues --- 0.04723 0.05364 0.05616 0.10277 0.10541 Eigenvalues --- 0.12491 0.12992 0.13397 0.14338 0.17758 Eigenvalues --- 0.19521 0.21490 0.25473 0.32522 0.33321 Eigenvalues --- 0.33462 0.34833 0.34949 0.35687 0.36046 Eigenvalues --- 0.36124 0.41615 0.61833 0.914951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.85227910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02872 -0.06939 0.04067 Iteration 1 RMS(Cart)= 0.00009120 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26281 -0.00000 -0.00000 0.00000 0.00000 2.26281 R2 2.61049 -0.00000 0.00002 -0.00003 -0.00001 2.61048 R3 2.83467 0.00000 -0.00001 0.00001 0.00000 2.83467 R4 2.61015 0.00000 -0.00001 0.00001 0.00001 2.61015 R5 2.49926 -0.00000 0.00000 -0.00000 -0.00000 2.49926 R6 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 R7 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R8 2.04471 0.00000 -0.00000 0.00000 0.00000 2.04471 R9 2.05425 0.00000 0.00000 -0.00000 0.00000 2.05425 R10 2.06507 -0.00000 -0.00000 0.00000 0.00000 2.06508 R11 2.06248 0.00000 -0.00000 -0.00000 -0.00000 2.06248 A1 2.13824 -0.00029 -0.00004 0.00004 0.00000 2.13824 A2 2.20422 0.00056 0.00006 -0.00007 -0.00001 2.20421 A3 1.93645 0.00010 -0.00003 0.00004 0.00001 1.93646 A4 2.05242 0.00001 0.00000 0.00003 0.00003 2.05246 A5 2.11225 0.00000 0.00001 -0.00001 -0.00000 2.11225 A6 1.99864 -0.00000 0.00000 -0.00001 -0.00001 1.99863 A7 2.17216 0.00000 -0.00001 0.00002 0.00001 2.17217 A8 2.08439 0.00000 -0.00000 0.00000 0.00000 2.08439 A9 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A10 2.07251 -0.00000 0.00000 -0.00000 0.00000 2.07251 A11 1.91964 0.00000 0.00002 -0.00002 0.00000 1.91964 A12 1.91019 -0.00000 -0.00001 0.00000 -0.00001 1.91018 A13 1.91528 -0.00000 -0.00001 0.00003 0.00001 1.91529 A14 1.91966 -0.00000 -0.00001 -0.00001 -0.00001 1.91965 A15 1.92843 -0.00000 0.00001 -0.00000 0.00000 1.92843 A16 1.86999 0.00000 0.00001 -0.00000 0.00000 1.87000 D1 -0.83776 0.01069 -0.00000 0.00000 -0.00000 -0.83776 D2 2.39738 0.00661 0.00002 -0.00002 -0.00001 2.39738 D3 -0.07164 -0.00210 -0.00012 -0.00006 -0.00017 -0.07181 D4 2.03918 -0.00210 -0.00012 -0.00008 -0.00019 2.03898 D5 -2.19661 -0.00210 -0.00013 -0.00006 -0.00019 -2.19680 D6 2.97207 0.00210 -0.00015 -0.00002 -0.00017 2.97190 D7 -1.20030 0.00210 -0.00015 -0.00003 -0.00019 -1.20049 D8 0.84710 0.00210 -0.00016 -0.00002 -0.00018 0.84692 D9 -2.99394 0.00000 -0.00007 0.00016 0.00009 -2.99385 D10 0.16495 0.00000 -0.00008 0.00018 0.00010 0.16505 D11 3.13473 -0.00000 -0.00003 0.00003 0.00000 3.13473 D12 -0.01036 -0.00000 -0.00002 0.00001 -0.00000 -0.01036 D13 -0.02595 -0.00000 -0.00002 0.00001 -0.00001 -0.02595 D14 3.11215 -0.00000 -0.00001 -0.00001 -0.00001 3.11213 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.681374D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1974 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3812 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3226 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0831 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5121 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.2924 -DE/DX = 0.0006 ! ! A3 A(3,2,9) 110.9504 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.5952 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.0231 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5134 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.4554 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4267 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8269 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7461 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.9872 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4458 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.7374 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.9883 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4909 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.1426 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -47.9999 -DE/DX = 0.0107 ! ! D2 D(9,2,3,4) 137.3599 -DE/DX = 0.0066 ! ! D3 D(1,2,9,10) -4.1046 -DE/DX = -0.0021 ! ! D4 D(1,2,9,11) 116.8362 -DE/DX = -0.0021 ! ! D5 D(1,2,9,12) -125.8565 -DE/DX = -0.0021 ! ! D6 D(3,2,9,10) 170.2869 -DE/DX = 0.0021 ! ! D7 D(3,2,9,11) -68.7723 -DE/DX = 0.0021 ! ! D8 D(3,2,9,12) 48.5351 -DE/DX = 0.0021 ! ! D9 D(2,3,4,5) -171.5401 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 9.4509 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.6069 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.5936 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.4865 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.3129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02518175 RMS(Int)= 0.01012469 Iteration 2 RMS(Cart)= 0.00051003 RMS(Int)= 0.01011800 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.01011800 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01011800 Iteration 1 RMS(Cart)= 0.00961019 RMS(Int)= 0.00387832 Iteration 2 RMS(Cart)= 0.00367999 RMS(Int)= 0.00431257 Iteration 3 RMS(Cart)= 0.00141090 RMS(Int)= 0.00467433 Iteration 4 RMS(Cart)= 0.00054120 RMS(Int)= 0.00483470 Iteration 5 RMS(Cart)= 0.00020763 RMS(Int)= 0.00489901 Iteration 6 RMS(Cart)= 0.00007967 RMS(Int)= 0.00492407 Iteration 7 RMS(Cart)= 0.00003057 RMS(Int)= 0.00493375 Iteration 8 RMS(Cart)= 0.00001173 RMS(Int)= 0.00493747 Iteration 9 RMS(Cart)= 0.00000450 RMS(Int)= 0.00493890 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00493944 Iteration 11 RMS(Cart)= 0.00000066 RMS(Int)= 0.00493965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.339808 -1.554946 1.963586 2 6 0 -0.069586 -0.467142 1.542073 3 8 0 1.226461 -0.086393 1.252936 4 6 0 2.215504 -0.455116 2.143900 5 6 0 3.447807 0.010155 2.025135 6 1 0 4.199838 -0.290312 2.740355 7 1 0 3.728735 0.684356 1.226724 8 1 0 1.894325 -1.150973 2.909271 9 6 0 -1.040957 0.619326 1.186793 10 1 0 -2.059749 0.251190 1.277703 11 1 0 -0.891425 1.472989 1.852484 12 1 0 -0.849604 0.966867 0.170017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.197502 0.000000 3 O 2.261608 1.381415 0.000000 4 C 2.787787 2.363044 1.381297 0.000000 5 C 4.098701 3.582347 2.353719 1.322555 0.000000 6 H 4.776092 4.437919 3.330911 2.078581 1.080449 7 H 4.702178 3.981536 2.618419 2.104632 1.082094 8 H 2.459443 2.488735 2.079139 1.083128 2.131484 9 C 2.412980 1.500066 2.375626 3.560199 4.606833 10 H 2.586649 2.132285 3.303596 4.418931 5.563265 11 H 3.079775 2.129761 2.697511 3.668177 4.582425 12 H 3.136291 2.132451 2.567511 3.913201 4.777500 6 7 8 9 10 6 H 0.000000 7 H 1.860912 0.000000 8 H 2.466711 3.092646 0.000000 9 C 5.541383 4.770302 3.836244 0.000000 10 H 6.450969 5.804892 4.501419 1.087072 0.000000 11 H 5.460632 4.728572 3.970186 1.092816 1.785538 12 H 5.803792 4.707189 4.417907 1.091437 1.789864 11 12 11 H 0.000000 12 H 1.757443 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9207059 2.2296628 1.8552661 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7754131941 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.75D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.001805 -0.017922 0.018242 Rot= 0.999976 0.006567 -0.001508 0.001368 Ang= 0.79 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568127628 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000275773 0.001877273 0.006598578 2 6 0.001445573 -0.005579387 -0.009021186 3 8 -0.002195390 0.010695831 0.007641721 4 6 0.000937346 -0.006769369 -0.003046406 5 6 -0.000150584 0.000179387 -0.000429964 6 1 -0.000041717 0.000049732 0.000012047 7 1 0.000070303 -0.000027619 0.000014081 8 1 -0.000110644 0.000268491 -0.000185767 9 6 0.000334288 -0.000469687 -0.001504796 10 1 0.000083507 -0.000096187 -0.000095104 11 1 0.000148458 -0.000311083 0.000078035 12 1 -0.000245367 0.000182620 -0.000061237 ------------------------------------------------------------------- Cartesian Forces: Max 0.010695831 RMS 0.003327309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009273288 RMS 0.001923285 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00110 0.00512 0.02569 0.03189 0.03803 Eigenvalues --- 0.04723 0.05364 0.05616 0.10276 0.10541 Eigenvalues --- 0.12490 0.12989 0.13397 0.14341 0.17750 Eigenvalues --- 0.19522 0.21486 0.25482 0.32544 0.33340 Eigenvalues --- 0.33471 0.34838 0.34949 0.35687 0.36046 Eigenvalues --- 0.36137 0.41618 0.61833 0.914951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.66437361D-04 EMin= 1.10402165D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02861330 RMS(Int)= 0.00046689 Iteration 2 RMS(Cart)= 0.00063377 RMS(Int)= 0.00005356 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005356 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000909 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000940 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26295 0.00068 0.00000 0.00140 0.00140 2.26435 R2 2.61050 -0.00103 0.00000 -0.00529 -0.00529 2.60521 R3 2.83471 -0.00034 0.00000 0.00052 0.00052 2.83523 R4 2.61027 -0.00016 0.00000 0.00111 0.00111 2.61138 R5 2.49927 -0.00001 0.00000 -0.00026 -0.00026 2.49901 R6 2.04681 -0.00027 0.00000 -0.00102 -0.00102 2.04579 R7 2.04175 -0.00003 0.00000 -0.00006 -0.00006 2.04169 R8 2.04486 -0.00001 0.00000 -0.00008 -0.00008 2.04478 R9 2.05427 -0.00005 0.00000 -0.00007 -0.00007 2.05419 R10 2.06512 -0.00018 0.00000 -0.00010 -0.00010 2.06502 R11 2.06252 0.00007 0.00000 -0.00035 -0.00035 2.06217 A1 2.13620 0.00145 0.00000 0.00546 0.00527 2.14147 A2 2.20828 -0.00031 0.00000 -0.00392 -0.00409 2.20419 A3 1.93728 -0.00103 0.00000 -0.00330 -0.00348 1.93380 A4 2.05239 -0.00010 0.00000 0.00235 0.00235 2.05474 A5 2.11219 -0.00055 0.00000 -0.00284 -0.00284 2.10935 A6 1.99870 0.00010 0.00000 -0.00034 -0.00034 1.99836 A7 2.17215 0.00045 0.00000 0.00324 0.00323 2.17539 A8 2.08433 -0.00006 0.00000 0.00026 0.00026 2.08460 A9 2.12627 0.00010 0.00000 0.00019 0.00019 2.12646 A10 2.07258 -0.00004 0.00000 -0.00045 -0.00045 2.07213 A11 1.91962 -0.00016 0.00000 -0.00144 -0.00144 1.91819 A12 1.91017 -0.00049 0.00000 -0.00046 -0.00046 1.90971 A13 1.91531 0.00056 0.00000 0.00210 0.00210 1.91741 A14 1.91966 0.00020 0.00000 -0.00159 -0.00159 1.91808 A15 1.92842 -0.00016 0.00000 0.00025 0.00025 1.92868 A16 1.86999 0.00005 0.00000 0.00120 0.00120 1.87119 D1 -0.73304 0.00927 0.00000 0.00000 0.00000 -0.73304 D2 2.46241 0.00719 0.00000 0.03336 0.03348 2.49590 D3 -0.09246 -0.00110 0.00000 -0.00010 -0.00015 -0.09261 D4 2.01835 -0.00126 0.00000 -0.00326 -0.00330 2.01504 D5 -2.21743 -0.00116 0.00000 -0.00085 -0.00090 -2.21833 D6 2.99254 0.00116 0.00000 -0.03480 -0.03476 2.95778 D7 -1.17984 0.00100 0.00000 -0.03796 -0.03791 -1.21775 D8 0.86757 0.00109 0.00000 -0.03555 -0.03550 0.83206 D9 -2.99384 -0.00016 0.00000 -0.03485 -0.03485 -3.02869 D10 0.16506 -0.00023 0.00000 -0.03836 -0.03835 0.12670 D11 3.13473 -0.00008 0.00000 -0.00568 -0.00568 3.12905 D12 -0.01036 -0.00006 0.00000 -0.00397 -0.00397 -0.01434 D13 -0.02595 -0.00002 0.00000 -0.00185 -0.00185 -0.02780 D14 3.11213 0.00001 0.00000 -0.00014 -0.00014 3.11199 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.083129 0.001800 NO RMS Displacement 0.028624 0.001200 NO Predicted change in Energy=-8.518322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.338554 -1.554464 1.956522 2 6 0 -0.068183 -0.457062 1.558535 3 8 0 1.222792 -0.064401 1.276071 4 6 0 2.218057 -0.446809 2.155167 5 6 0 3.454863 -0.000064 2.015441 6 1 0 4.212567 -0.304637 2.722842 7 1 0 3.734004 0.664284 1.208249 8 1 0 1.895002 -1.132163 2.928420 9 6 0 -1.045844 0.617838 1.184650 10 1 0 -2.060018 0.230037 1.236630 11 1 0 -0.935414 1.463170 1.868281 12 1 0 -0.827730 0.984271 0.180168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198242 0.000000 3 O 2.262985 1.378617 0.000000 4 C 2.793316 2.362830 1.381882 0.000000 5 C 4.099956 3.581824 2.352222 1.322420 0.000000 6 H 4.781424 4.438881 3.330108 2.078591 1.080415 7 H 4.697710 3.979540 2.615677 2.104585 1.082051 8 H 2.472184 2.487255 2.079000 1.082587 2.132686 9 C 2.411419 1.500341 2.370763 3.567692 4.618266 10 H 2.581884 2.131463 3.296224 4.427613 5.574352 11 H 3.077359 2.129630 2.709620 3.697932 4.630037 12 H 3.136861 2.134069 2.550560 3.901978 4.762116 6 7 8 9 10 6 H 0.000000 7 H 1.860597 0.000000 8 H 2.469448 3.093241 0.000000 9 C 5.555888 4.780132 3.840809 0.000000 10 H 6.468387 5.810341 4.512197 1.087032 0.000000 11 H 5.509731 4.783025 3.983830 1.092764 1.784470 12 H 5.790602 4.687085 4.409700 1.091252 1.789836 11 12 11 H 0.000000 12 H 1.758029 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9828824 2.2244898 1.8506669 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7650976551 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000381 0.017614 0.010034 Rot= 0.999999 -0.001589 -0.000133 -0.000092 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568210166 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000891969 0.002755593 0.008214677 2 6 -0.000788126 -0.006937167 -0.013739002 3 8 -0.000913697 0.010238809 0.009216840 4 6 0.000813811 -0.006036758 -0.003754459 5 6 0.000031037 0.000007991 -0.000005376 6 1 0.000007250 -0.000016899 -0.000010387 7 1 -0.000008083 0.000006423 0.000013367 8 1 -0.000006287 -0.000010637 0.000037468 9 6 -0.000024003 -0.000014844 0.000011790 10 1 0.000002110 -0.000007057 0.000011292 11 1 -0.000004078 0.000008806 -0.000003527 12 1 -0.000001903 0.000005741 0.000007316 ------------------------------------------------------------------- Cartesian Forces: Max 0.013739002 RMS 0.003927110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010242420 RMS 0.002035867 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.25D-05 DEPred=-8.52D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 1.8155D+00 2.6664D-01 Trust test= 9.69D-01 RLast= 8.89D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00510 0.02568 0.03189 0.03883 Eigenvalues --- 0.04727 0.05365 0.05613 0.10280 0.10541 Eigenvalues --- 0.12500 0.13011 0.13397 0.14349 0.17966 Eigenvalues --- 0.19446 0.21532 0.25469 0.32582 0.33330 Eigenvalues --- 0.33462 0.34840 0.34953 0.35687 0.36047 Eigenvalues --- 0.36162 0.41421 0.61832 0.914911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.44653112D-07 EMin= 1.10974525D-03 Quartic linear search produced a step of -0.01769. Iteration 1 RMS(Cart)= 0.00256963 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26435 0.00000 -0.00002 0.00001 -0.00002 2.26433 R2 2.60521 -0.00000 0.00009 0.00010 0.00019 2.60540 R3 2.83523 0.00001 -0.00001 0.00003 0.00002 2.83526 R4 2.61138 -0.00009 -0.00002 -0.00000 -0.00002 2.61135 R5 2.49901 0.00003 0.00000 0.00005 0.00006 2.49907 R6 2.04579 0.00004 0.00002 0.00005 0.00007 2.04586 R7 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R8 2.04478 -0.00001 0.00000 -0.00002 -0.00002 2.04476 R9 2.05419 0.00000 0.00000 -0.00000 -0.00000 2.05419 R10 2.06502 0.00000 0.00000 -0.00004 -0.00004 2.06499 R11 2.06217 -0.00000 0.00001 0.00004 0.00005 2.06222 A1 2.14147 -0.00019 -0.00009 0.00036 0.00027 2.14174 A2 2.20419 0.00041 0.00007 -0.00052 -0.00045 2.20374 A3 1.93380 0.00012 0.00006 0.00015 0.00021 1.93401 A4 2.05474 -0.00039 -0.00004 -0.00185 -0.00190 2.05285 A5 2.10935 0.00000 0.00005 0.00001 0.00006 2.10941 A6 1.99836 0.00001 0.00001 0.00011 0.00011 1.99847 A7 2.17539 -0.00001 -0.00006 -0.00012 -0.00017 2.17522 A8 2.08460 0.00000 -0.00000 0.00002 0.00002 2.08461 A9 2.12646 -0.00000 -0.00000 -0.00001 -0.00001 2.12645 A10 2.07213 0.00000 0.00001 -0.00002 -0.00001 2.07212 A11 1.91819 -0.00002 0.00003 -0.00020 -0.00018 1.91801 A12 1.90971 0.00001 0.00001 0.00029 0.00030 1.91001 A13 1.91741 0.00001 -0.00004 -0.00003 -0.00007 1.91734 A14 1.91808 -0.00000 0.00003 0.00020 0.00023 1.91830 A15 1.92868 0.00001 -0.00000 -0.00016 -0.00016 1.92851 A16 1.87119 -0.00001 -0.00002 -0.00008 -0.00010 1.87109 D1 -0.73304 0.01024 -0.00000 0.00000 0.00000 -0.73304 D2 2.49590 0.00632 -0.00059 0.00024 -0.00035 2.49555 D3 -0.09261 -0.00203 0.00000 0.00340 0.00340 -0.08920 D4 2.01504 -0.00203 0.00006 0.00370 0.00376 2.01880 D5 -2.21833 -0.00203 0.00002 0.00375 0.00376 -2.21456 D6 2.95778 0.00204 0.00061 0.00320 0.00381 2.96160 D7 -1.21775 0.00203 0.00067 0.00350 0.00417 -1.21359 D8 0.83206 0.00203 0.00063 0.00355 0.00418 0.83624 D9 -3.02869 -0.00002 0.00062 -0.00092 -0.00030 -3.02899 D10 0.12670 -0.00001 0.00068 -0.00094 -0.00026 0.12644 D11 3.12905 0.00002 0.00010 0.00042 0.00052 3.12958 D12 -0.01434 0.00002 0.00007 0.00036 0.00043 -0.01391 D13 -0.02780 0.00001 0.00003 0.00045 0.00048 -0.02732 D14 3.11199 0.00001 0.00000 0.00038 0.00038 3.11237 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008608 0.001800 NO RMS Displacement 0.002570 0.001200 NO Predicted change in Energy=-4.413673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.336970 -1.554388 1.955237 2 6 0 -0.067222 -0.456749 1.557513 3 8 0 1.223448 -0.063083 1.274560 4 6 0 2.217598 -0.446360 2.154519 5 6 0 3.454828 -0.000220 2.016314 6 1 0 4.211725 -0.305886 2.724112 7 1 0 3.735104 0.664621 1.209935 8 1 0 1.893506 -1.131922 2.927202 9 6 0 -1.045993 0.617644 1.185026 10 1 0 -2.059973 0.229921 1.241184 11 1 0 -0.933114 1.464462 1.866382 12 1 0 -0.831396 0.981961 0.178991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198233 0.000000 3 O 2.263232 1.378719 0.000000 4 C 2.791641 2.361552 1.381869 0.000000 5 C 4.098402 3.581026 2.352276 1.322451 0.000000 6 H 4.779179 4.437690 3.330157 2.078631 1.080418 7 H 4.696942 3.979443 2.615750 2.104600 1.082042 8 H 2.469457 2.485229 2.079092 1.082622 2.132649 9 C 2.411154 1.500353 2.371028 3.566938 4.618461 10 H 2.581157 2.131346 3.296638 4.425963 5.573761 11 H 3.078432 2.129840 2.708212 3.696113 4.628370 12 H 3.135694 2.134050 2.552405 3.903739 4.765726 6 7 8 9 10 6 H 0.000000 7 H 1.860586 0.000000 8 H 2.469355 3.093228 0.000000 9 C 5.555654 4.781393 3.838856 0.000000 10 H 6.466865 5.811442 4.508578 1.087031 0.000000 11 H 5.508103 4.781520 3.982002 1.092743 1.784593 12 H 5.793898 4.692172 4.409792 1.091277 1.789754 11 12 11 H 0.000000 12 H 1.757965 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9843792 2.2250834 1.8513056 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7798091603 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000995 0.001872 -0.000810 Rot= 1.000000 -0.000268 0.000061 -0.000097 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568210527 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000964984 0.002733085 0.008191849 2 6 -0.000961085 -0.006795559 -0.013802823 3 8 -0.001048349 0.010059853 0.009383987 4 6 0.001046852 -0.005999715 -0.003763966 5 6 0.000001650 -0.000002368 -0.000000784 6 1 0.000000972 0.000001589 0.000001949 7 1 0.000000446 -0.000001771 -0.000001677 8 1 -0.000000909 0.000003664 -0.000004645 9 6 -0.000009985 -0.000008194 -0.000010831 10 1 0.000002495 0.000000770 0.000000478 11 1 -0.000001162 0.000002961 0.000003205 12 1 0.000004092 0.000005684 0.000003257 ------------------------------------------------------------------- Cartesian Forces: Max 0.013802823 RMS 0.003925514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010232549 RMS 0.002032730 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.61D-07 DEPred=-4.41D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 9.72D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00109 0.00509 0.02571 0.03191 0.03859 Eigenvalues --- 0.04724 0.05363 0.05614 0.10281 0.10543 Eigenvalues --- 0.12481 0.12997 0.13359 0.14348 0.18659 Eigenvalues --- 0.20866 0.22380 0.25489 0.32596 0.33265 Eigenvalues --- 0.33424 0.34860 0.35000 0.35687 0.36044 Eigenvalues --- 0.36204 0.42910 0.61843 0.914911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.60173040D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.37923 0.62077 Iteration 1 RMS(Cart)= 0.00167060 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26433 -0.00000 0.00001 -0.00001 0.00000 2.26433 R2 2.60540 0.00001 -0.00012 0.00007 -0.00005 2.60535 R3 2.83526 0.00000 -0.00001 0.00003 0.00002 2.83527 R4 2.61135 0.00002 0.00001 -0.00002 -0.00001 2.61135 R5 2.49907 0.00000 -0.00004 0.00004 -0.00000 2.49907 R6 2.04586 -0.00001 -0.00004 0.00003 -0.00001 2.04585 R7 2.04169 0.00000 -0.00000 0.00001 0.00000 2.04170 R8 2.04476 0.00000 0.00001 -0.00001 -0.00000 2.04476 R9 2.05419 -0.00000 0.00000 -0.00001 -0.00000 2.05419 R10 2.06499 0.00000 0.00002 0.00002 0.00005 2.06503 R11 2.06222 0.00000 -0.00003 -0.00001 -0.00004 2.06218 A1 2.14174 -0.00026 -0.00017 0.00015 -0.00002 2.14172 A2 2.20374 0.00050 0.00028 -0.00028 -0.00000 2.20374 A3 1.93401 0.00009 -0.00013 0.00016 0.00002 1.93404 A4 2.05285 0.00009 0.00118 -0.00082 0.00035 2.05320 A5 2.10941 0.00001 -0.00004 0.00007 0.00003 2.10944 A6 1.99847 -0.00001 -0.00007 0.00005 -0.00002 1.99845 A7 2.17522 0.00000 0.00011 -0.00011 -0.00000 2.17521 A8 2.08461 0.00000 -0.00001 0.00001 0.00000 2.08462 A9 2.12645 -0.00000 0.00001 -0.00001 -0.00000 2.12645 A10 2.07212 -0.00000 0.00001 -0.00000 0.00000 2.07212 A11 1.91801 0.00000 0.00011 -0.00010 0.00001 1.91802 A12 1.91001 0.00000 -0.00018 0.00002 -0.00016 1.90985 A13 1.91734 0.00000 0.00004 0.00012 0.00016 1.91751 A14 1.91830 -0.00000 -0.00014 -0.00003 -0.00017 1.91813 A15 1.92851 0.00000 0.00010 0.00007 0.00018 1.92869 A16 1.87109 -0.00000 0.00007 -0.00008 -0.00002 1.87107 D1 -0.73304 0.01023 -0.00000 0.00000 0.00000 -0.73304 D2 2.49555 0.00633 0.00022 -0.00023 -0.00002 2.49553 D3 -0.08920 -0.00201 -0.00211 -0.00021 -0.00232 -0.09153 D4 2.01880 -0.00202 -0.00233 -0.00030 -0.00263 2.01617 D5 -2.21456 -0.00202 -0.00234 -0.00032 -0.00265 -2.21721 D6 2.96160 0.00201 -0.00237 0.00007 -0.00230 2.95930 D7 -1.21359 0.00201 -0.00259 -0.00002 -0.00261 -1.21619 D8 0.83624 0.00201 -0.00259 -0.00003 -0.00263 0.83361 D9 -3.02899 -0.00001 0.00019 -0.00146 -0.00127 -3.03026 D10 0.12644 -0.00001 0.00016 -0.00151 -0.00135 0.12510 D11 3.12958 -0.00000 -0.00033 0.00012 -0.00020 3.12938 D12 -0.01391 -0.00000 -0.00027 0.00011 -0.00016 -0.01407 D13 -0.02732 -0.00000 -0.00030 0.00018 -0.00012 -0.02744 D14 3.11237 -0.00000 -0.00024 0.00016 -0.00007 3.11230 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004808 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-6.305325D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.337062 -1.554380 1.955389 2 6 0 -0.067333 -0.456733 1.557664 3 8 0 1.223347 -0.062988 1.274986 4 6 0 2.217658 -0.445907 2.154914 5 6 0 3.455082 -0.000602 2.015763 6 1 0 4.212050 -0.305826 2.723677 7 1 0 3.735438 0.663150 1.208516 8 1 0 1.893481 -1.130446 2.928464 9 6 0 -1.046137 0.617558 1.184935 10 1 0 -2.059959 0.229085 1.238640 11 1 0 -0.935175 1.463254 1.868034 12 1 0 -0.829849 0.983835 0.179994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198234 0.000000 3 O 2.263199 1.378694 0.000000 4 C 2.791973 2.361781 1.381867 0.000000 5 C 4.098563 3.581245 2.352293 1.322451 0.000000 6 H 4.779495 4.437959 3.330169 2.078633 1.080419 7 H 4.696862 3.979587 2.615778 2.104598 1.082042 8 H 2.470205 2.485512 2.079070 1.082619 2.132643 9 C 2.411161 1.500362 2.371035 3.567096 4.618805 10 H 2.581250 2.131357 3.296472 4.426419 5.574258 11 H 3.077578 2.129749 2.709306 3.696966 4.630232 12 H 3.136462 2.134161 2.551560 3.902790 4.764430 6 7 8 9 10 6 H 0.000000 7 H 1.860588 0.000000 8 H 2.469352 3.093221 0.000000 9 C 5.555978 4.781850 3.838849 0.000000 10 H 6.467578 5.811708 4.509270 1.087029 0.000000 11 H 5.509600 4.784324 3.981593 1.092767 1.784503 12 H 5.792607 4.690687 4.409171 1.091258 1.789846 11 12 11 H 0.000000 12 H 1.757958 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9855136 2.2247827 1.8511437 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7759982443 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000165 -0.000203 0.000171 Rot= 1.000000 0.000042 -0.000021 0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.568210591 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000961542 0.002734045 0.008197990 2 6 -0.000941158 -0.006812917 -0.013795177 3 8 -0.001029890 0.010090495 0.009353880 4 6 0.001010875 -0.006010399 -0.003757544 5 6 0.000000277 0.000000130 -0.000000101 6 1 0.000000001 -0.000000318 -0.000000355 7 1 -0.000000431 0.000000033 -0.000000173 8 1 -0.000000167 -0.000000984 -0.000000400 9 6 -0.000000421 0.000000298 0.000001575 10 1 -0.000000273 0.000000130 -0.000000156 11 1 -0.000000465 -0.000000573 0.000000453 12 1 0.000000110 0.000000059 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.013795177 RMS 0.003925893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010239245 RMS 0.002034013 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.39D-08 DEPred=-6.31D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.49D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00101 0.00521 0.02571 0.03191 0.03876 Eigenvalues --- 0.04724 0.05364 0.05616 0.10279 0.10542 Eigenvalues --- 0.12475 0.12990 0.13370 0.14350 0.18643 Eigenvalues --- 0.20925 0.22644 0.25478 0.32590 0.33270 Eigenvalues --- 0.33437 0.34859 0.35008 0.35688 0.36044 Eigenvalues --- 0.36223 0.43128 0.61859 0.914891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.69684260D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01035 -0.05503 0.04467 Iteration 1 RMS(Cart)= 0.00008832 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26433 0.00000 0.00000 -0.00000 0.00000 2.26434 R2 2.60535 -0.00000 -0.00001 0.00001 -0.00000 2.60535 R3 2.83527 0.00000 -0.00000 0.00000 0.00000 2.83527 R4 2.61135 0.00000 0.00000 0.00000 0.00000 2.61135 R5 2.49907 -0.00000 -0.00000 0.00000 -0.00000 2.49907 R6 2.04585 0.00000 -0.00000 0.00000 0.00000 2.04585 R7 2.04170 0.00000 -0.00000 0.00000 0.00000 2.04170 R8 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R11 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 A1 2.14172 -0.00026 -0.00001 0.00001 -0.00000 2.14172 A2 2.20374 0.00050 0.00002 -0.00002 -0.00000 2.20374 A3 1.93404 0.00009 -0.00001 0.00001 0.00000 1.93404 A4 2.05320 -0.00000 0.00009 -0.00010 -0.00001 2.05319 A5 2.10944 0.00000 -0.00000 0.00000 0.00000 2.10944 A6 1.99845 -0.00000 -0.00001 0.00000 -0.00000 1.99844 A7 2.17521 0.00000 0.00001 -0.00000 0.00000 2.17521 A8 2.08462 -0.00000 -0.00000 0.00000 -0.00000 2.08462 A9 2.12645 -0.00000 0.00000 -0.00000 -0.00000 2.12645 A10 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 A11 1.91802 0.00000 0.00001 -0.00000 0.00000 1.91802 A12 1.90985 0.00000 -0.00001 0.00000 -0.00001 1.90984 A13 1.91751 -0.00000 0.00000 0.00000 0.00001 1.91751 A14 1.91813 -0.00000 -0.00001 -0.00000 -0.00001 1.91812 A15 1.92869 -0.00000 0.00001 -0.00000 0.00001 1.92870 A16 1.87107 0.00000 0.00000 -0.00000 0.00000 1.87107 D1 -0.73304 0.01024 -0.00000 0.00000 -0.00000 -0.73304 D2 2.49553 0.00633 0.00002 -0.00002 -0.00001 2.49552 D3 -0.09153 -0.00202 -0.00018 -0.00002 -0.00020 -0.09172 D4 2.01617 -0.00202 -0.00019 -0.00003 -0.00022 2.01595 D5 -2.21721 -0.00202 -0.00020 -0.00002 -0.00022 -2.21743 D6 2.95930 0.00202 -0.00019 0.00000 -0.00019 2.95911 D7 -1.21619 0.00202 -0.00021 0.00000 -0.00021 -1.21641 D8 0.83361 0.00202 -0.00021 0.00001 -0.00021 0.83340 D9 -3.03026 -0.00000 0.00000 0.00003 0.00003 -3.03023 D10 0.12510 0.00000 -0.00000 0.00004 0.00004 0.12514 D11 3.12938 0.00000 -0.00003 0.00003 0.00001 3.12938 D12 -0.01407 0.00000 -0.00002 0.00002 0.00000 -0.01406 D13 -0.02744 -0.00000 -0.00002 0.00002 -0.00001 -0.02745 D14 3.11230 -0.00000 -0.00002 0.00001 -0.00001 3.11229 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-9.799217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1982 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3787 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5004 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3225 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0826 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7115 -DE/DX = -0.0003 ! ! A2 A(1,2,9) 126.2649 -DE/DX = 0.0005 ! ! A3 A(3,2,9) 110.8122 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.6397 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.8618 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5026 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.6304 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4397 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8365 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.7237 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.8942 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4263 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.865 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.9007 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.5057 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.2043 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -41.9999 -DE/DX = 0.0102 ! ! D2 D(9,2,3,4) 142.9831 -DE/DX = 0.0063 ! ! D3 D(1,2,9,10) -5.244 -DE/DX = -0.002 ! ! D4 D(1,2,9,11) 115.5178 -DE/DX = -0.002 ! ! D5 D(1,2,9,12) -127.037 -DE/DX = -0.002 ! ! D6 D(3,2,9,10) 169.5554 -DE/DX = 0.002 ! ! D7 D(3,2,9,11) -69.6827 -DE/DX = 0.002 ! ! D8 D(3,2,9,12) 47.7625 -DE/DX = 0.002 ! ! D9 D(2,3,4,5) -173.6212 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 7.1676 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.3 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.806 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.5724 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.3217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02484196 RMS(Int)= 0.01011990 Iteration 2 RMS(Cart)= 0.00052184 RMS(Int)= 0.01011316 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.01011316 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01011316 Iteration 1 RMS(Cart)= 0.00947244 RMS(Int)= 0.00387237 Iteration 2 RMS(Cart)= 0.00362366 RMS(Int)= 0.00430574 Iteration 3 RMS(Cart)= 0.00138777 RMS(Int)= 0.00466636 Iteration 4 RMS(Cart)= 0.00053172 RMS(Int)= 0.00482602 Iteration 5 RMS(Cart)= 0.00020376 RMS(Int)= 0.00488997 Iteration 6 RMS(Cart)= 0.00007809 RMS(Int)= 0.00491486 Iteration 7 RMS(Cart)= 0.00002993 RMS(Int)= 0.00492446 Iteration 8 RMS(Cart)= 0.00001147 RMS(Int)= 0.00492814 Iteration 9 RMS(Cart)= 0.00000440 RMS(Int)= 0.00492956 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00493010 Iteration 11 RMS(Cart)= 0.00000065 RMS(Int)= 0.00493031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.319367 -1.523421 2.011063 2 6 0 -0.065965 -0.439490 1.567429 3 8 0 1.222316 -0.030762 1.295230 4 6 0 2.223454 -0.456597 2.147359 5 6 0 3.459529 -0.003631 2.021542 6 1 0 4.221989 -0.343432 2.707550 7 1 0 3.733402 0.700263 1.246611 8 1 0 1.905516 -1.179605 2.887907 9 6 0 -1.056043 0.616539 1.172845 10 1 0 -2.066002 0.220055 1.239405 11 1 0 -0.950683 1.479220 1.835319 12 1 0 -0.846604 0.960860 0.158714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198304 0.000000 3 O 2.262131 1.378702 0.000000 4 C 2.760911 2.361789 1.381932 0.000000 5 C 4.073074 3.581243 2.352316 1.322456 0.000000 6 H 4.743563 4.437979 3.330233 2.078645 1.080471 7 H 4.685520 3.979592 2.615782 2.104665 1.082124 8 H 2.416023 2.485592 2.079235 1.082699 2.132712 9 C 2.413448 1.500382 2.371686 3.585581 4.636301 10 H 2.585710 2.131372 3.298342 4.436402 5.585093 11 H 3.073321 2.129774 2.700679 3.730939 4.656555 12 H 3.143379 2.134211 2.560354 3.922900 4.789901 6 7 8 9 10 6 H 0.000000 7 H 1.860742 0.000000 8 H 2.469365 3.093368 0.000000 9 C 5.579828 4.790744 3.865022 0.000000 10 H 6.481651 5.819256 4.522119 1.087036 0.000000 11 H 5.553322 4.784769 4.041678 1.092790 1.784529 12 H 5.821372 4.714646 4.427668 1.091276 1.789865 11 12 11 H 0.000000 12 H 1.757991 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0553455 2.2290755 1.8480166 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8701705335 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.67D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.003247 -0.019913 0.019264 Rot= 0.999974 0.006834 -0.001551 0.001475 Ang= 0.82 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569805762 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000497206 0.001895419 0.006011633 2 6 0.001539369 -0.005255437 -0.008447675 3 8 -0.002033938 0.009521385 0.007686004 4 6 0.000840452 -0.006024072 -0.003240437 5 6 -0.000134137 0.000207445 -0.000409093 6 1 -0.000029980 0.000020981 -0.000009041 7 1 0.000064279 -0.000006701 0.000028790 8 1 -0.000079658 0.000302080 -0.000153822 9 6 0.000343778 -0.000451748 -0.001411283 10 1 0.000080415 -0.000081123 -0.000074558 11 1 0.000144286 -0.000288358 0.000084051 12 1 -0.000237660 0.000160129 -0.000064568 ------------------------------------------------------------------- Cartesian Forces: Max 0.009521385 RMS 0.003098309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008546578 RMS 0.001775586 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.00521 0.02571 0.03191 0.03876 Eigenvalues --- 0.04724 0.05364 0.05616 0.10279 0.10542 Eigenvalues --- 0.12475 0.12986 0.13371 0.14353 0.18633 Eigenvalues --- 0.20924 0.22644 0.25487 0.32609 0.33296 Eigenvalues --- 0.33439 0.34864 0.35009 0.35688 0.36044 Eigenvalues --- 0.36234 0.43132 0.61859 0.914891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.42564431D-04 EMin= 1.01272591D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02553780 RMS(Int)= 0.00036280 Iteration 2 RMS(Cart)= 0.00052442 RMS(Int)= 0.00004496 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004496 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000771 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26447 0.00062 0.00000 0.00122 0.00122 2.26568 R2 2.60537 -0.00086 0.00000 -0.00445 -0.00445 2.60092 R3 2.83531 -0.00030 0.00000 0.00051 0.00051 2.83582 R4 2.61147 -0.00016 0.00000 0.00082 0.00082 2.61229 R5 2.49908 0.00002 0.00000 -0.00013 -0.00013 2.49895 R6 2.04600 -0.00028 0.00000 -0.00095 -0.00095 2.04506 R7 2.04179 -0.00003 0.00000 -0.00006 -0.00006 2.04174 R8 2.04492 -0.00001 0.00000 -0.00010 -0.00010 2.04482 R9 2.05420 -0.00005 0.00000 -0.00006 -0.00006 2.05414 R10 2.06507 -0.00016 0.00000 -0.00015 -0.00015 2.06493 R11 2.06221 0.00007 0.00000 -0.00029 -0.00029 2.06193 A1 2.13987 0.00145 0.00000 0.00512 0.00496 2.14483 A2 2.20742 -0.00037 0.00000 -0.00347 -0.00361 2.20380 A3 1.93481 -0.00100 0.00000 -0.00306 -0.00322 1.93159 A4 2.05313 0.00011 0.00000 0.00129 0.00129 2.05442 A5 2.10938 -0.00056 0.00000 -0.00277 -0.00277 2.10660 A6 1.99851 0.00014 0.00000 0.00002 0.00002 1.99853 A7 2.17520 0.00042 0.00000 0.00280 0.00279 2.17800 A8 2.08456 -0.00005 0.00000 0.00026 0.00026 2.08481 A9 2.12644 0.00010 0.00000 0.00016 0.00016 2.12660 A10 2.07219 -0.00005 0.00000 -0.00042 -0.00042 2.07178 A11 1.91800 -0.00015 0.00000 -0.00139 -0.00139 1.91661 A12 1.90984 -0.00046 0.00000 -0.00024 -0.00024 1.90959 A13 1.91753 0.00053 0.00000 0.00182 0.00182 1.91935 A14 1.91813 0.00018 0.00000 -0.00136 -0.00136 1.91677 A15 1.92869 -0.00015 0.00000 0.00009 0.00009 1.92877 A16 1.87107 0.00005 0.00000 0.00115 0.00115 1.87222 D1 -0.62832 0.00855 0.00000 0.00000 -0.00000 -0.62832 D2 2.56045 0.00664 0.00000 0.03060 0.03070 2.59115 D3 -0.11240 -0.00099 0.00000 0.00346 0.00343 -0.10897 D4 1.99528 -0.00115 0.00000 0.00076 0.00072 1.99601 D5 -2.23809 -0.00106 0.00000 0.00308 0.00304 -2.23504 D6 2.97978 0.00107 0.00000 -0.02830 -0.02827 2.95151 D7 -1.19573 0.00091 0.00000 -0.03101 -0.03097 -1.22670 D8 0.85408 0.00100 0.00000 -0.02869 -0.02865 0.82543 D9 -3.03023 -0.00017 0.00000 -0.03352 -0.03353 -3.06375 D10 0.12515 -0.00022 0.00000 -0.03666 -0.03665 0.08849 D11 3.12938 -0.00004 0.00000 -0.00377 -0.00377 3.12561 D12 -0.01406 -0.00003 0.00000 -0.00253 -0.00253 -0.01659 D13 -0.02745 0.00001 0.00000 -0.00034 -0.00033 -0.02778 D14 3.11229 0.00003 0.00000 0.00091 0.00091 3.11320 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.071437 0.001800 NO RMS Displacement 0.025542 0.001200 NO Predicted change in Energy=-7.272732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.318099 -1.524046 2.002880 2 6 0 -0.064613 -0.430296 1.582248 3 8 0 1.219102 -0.010255 1.317736 4 6 0 2.224995 -0.448806 2.158443 5 6 0 3.464851 -0.012700 2.012570 6 1 0 4.232431 -0.357406 2.690325 7 1 0 3.736945 0.683102 1.229818 8 1 0 1.905420 -1.162275 2.906764 9 6 0 -1.059447 0.615202 1.170908 10 1 0 -2.063992 0.201243 1.204074 11 1 0 -0.988486 1.470230 1.847599 12 1 0 -0.827565 0.976008 0.167612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198948 0.000000 3 O 2.263620 1.376345 0.000000 4 C 2.765442 2.361069 1.382365 0.000000 5 C 4.073693 3.580039 2.350784 1.322388 0.000000 6 H 4.747731 4.438213 3.329364 2.078714 1.080441 7 H 4.681080 3.976897 2.613045 2.104650 1.082070 8 H 2.427329 2.484184 2.079228 1.082197 2.133759 9 C 2.412086 1.500653 2.367392 3.590947 4.644559 10 H 2.581251 2.130581 3.291863 4.441711 5.591739 11 H 3.072332 2.129777 2.710358 3.755767 4.696649 12 H 3.142934 2.135645 2.546438 3.913007 4.775589 6 7 8 9 10 6 H 0.000000 7 H 1.860441 0.000000 8 H 2.471768 3.093872 0.000000 9 C 5.590936 4.797235 3.868211 0.000000 10 H 6.493534 5.820973 4.529302 1.087002 0.000000 11 H 5.595392 4.830210 4.052975 1.092712 1.783583 12 H 5.809099 4.695618 4.420907 1.091125 1.789767 11 12 11 H 0.000000 12 H 1.758553 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1052039 2.2255368 1.8447755 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8707952087 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000217 0.018097 0.009067 Rot= 0.999998 -0.001812 -0.000005 -0.000173 Ang= -0.21 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569877184 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000577825 0.002760245 0.007459794 2 6 -0.000406072 -0.006500458 -0.012782339 3 8 -0.001045307 0.008997132 0.009133839 4 6 0.000907015 -0.005233538 -0.003837493 5 6 0.000001553 -0.000000588 0.000007437 6 1 0.000007009 -0.000004337 -0.000004618 7 1 0.000000411 0.000002718 0.000000940 8 1 -0.000006487 -0.000003168 0.000009272 9 6 -0.000030121 -0.000031774 -0.000004850 10 1 0.000002853 -0.000005566 0.000006164 11 1 -0.000001563 0.000010417 0.000003162 12 1 -0.000007116 0.000008918 0.000008691 ------------------------------------------------------------------- Cartesian Forces: Max 0.012782339 RMS 0.003643183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009373035 RMS 0.001861827 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.14D-05 DEPred=-7.27D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.8155D+00 2.3487D-01 Trust test= 9.82D-01 RLast= 7.83D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00522 0.02570 0.03191 0.03935 Eigenvalues --- 0.04724 0.05361 0.05614 0.10277 0.10542 Eigenvalues --- 0.12471 0.12985 0.13373 0.14338 0.18671 Eigenvalues --- 0.20919 0.22676 0.25506 0.32651 0.33286 Eigenvalues --- 0.33439 0.34875 0.35008 0.35688 0.36044 Eigenvalues --- 0.36244 0.43100 0.61859 0.915061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.39994581D-07 EMin= 1.01370205D-03 Quartic linear search produced a step of -0.00683. Iteration 1 RMS(Cart)= 0.00101252 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26568 -0.00002 -0.00001 0.00000 -0.00001 2.26568 R2 2.60092 -0.00000 0.00003 -0.00012 -0.00009 2.60082 R3 2.83582 0.00001 -0.00000 0.00007 0.00006 2.83589 R4 2.61229 -0.00000 -0.00001 0.00006 0.00006 2.61235 R5 2.49895 0.00001 0.00000 0.00000 0.00000 2.49896 R6 2.04506 0.00001 0.00001 0.00002 0.00002 2.04508 R7 2.04174 0.00000 0.00000 0.00001 0.00001 2.04175 R8 2.04482 0.00000 0.00000 0.00000 0.00001 2.04482 R9 2.05414 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R10 2.06493 0.00001 0.00000 0.00002 0.00003 2.06495 R11 2.06193 -0.00001 0.00000 0.00000 0.00000 2.06193 A1 2.14483 -0.00015 -0.00003 0.00031 0.00028 2.14511 A2 2.20380 0.00030 0.00002 -0.00056 -0.00054 2.20327 A3 1.93159 0.00012 0.00002 0.00026 0.00028 1.93187 A4 2.05442 -0.00006 -0.00001 -0.00023 -0.00024 2.05418 A5 2.10660 0.00001 0.00002 0.00001 0.00002 2.10663 A6 1.99853 -0.00001 -0.00000 -0.00005 -0.00005 1.99848 A7 2.17800 -0.00000 -0.00002 0.00004 0.00002 2.17802 A8 2.08481 0.00001 -0.00000 0.00004 0.00004 2.08486 A9 2.12660 -0.00000 -0.00000 -0.00001 -0.00001 2.12659 A10 2.07178 -0.00000 0.00000 -0.00004 -0.00003 2.07174 A11 1.91661 -0.00002 0.00001 -0.00021 -0.00020 1.91641 A12 1.90959 0.00000 0.00000 0.00010 0.00010 1.90970 A13 1.91935 0.00002 -0.00001 0.00019 0.00017 1.91952 A14 1.91677 0.00000 0.00001 0.00006 0.00007 1.91683 A15 1.92877 0.00000 -0.00000 -0.00002 -0.00002 1.92875 A16 1.87222 -0.00001 -0.00001 -0.00011 -0.00012 1.87210 D1 -0.62832 0.00937 0.00000 0.00000 0.00000 -0.62832 D2 2.59115 0.00578 -0.00021 -0.00003 -0.00024 2.59090 D3 -0.10897 -0.00185 -0.00002 0.00135 0.00132 -0.10765 D4 1.99601 -0.00186 -0.00000 0.00135 0.00135 1.99735 D5 -2.23504 -0.00186 -0.00002 0.00139 0.00137 -2.23368 D6 2.95151 0.00186 0.00019 0.00143 0.00163 2.95313 D7 -1.22670 0.00185 0.00021 0.00144 0.00165 -1.22505 D8 0.82543 0.00186 0.00020 0.00148 0.00167 0.82710 D9 -3.06375 -0.00000 0.00023 0.00036 0.00059 -3.06316 D10 0.08849 -0.00000 0.00025 0.00037 0.00062 0.08911 D11 3.12561 0.00001 0.00003 0.00023 0.00026 3.12587 D12 -0.01659 0.00000 0.00002 0.00010 0.00012 -0.01647 D13 -0.02778 0.00001 0.00000 0.00022 0.00022 -0.02756 D14 3.11320 0.00000 -0.00001 0.00009 0.00009 3.11328 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003402 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-5.890531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.318175 -1.523860 2.002581 2 6 0 -0.064341 -0.430222 1.581874 3 8 0 1.219335 -0.010250 1.317318 4 6 0 2.225036 -0.448953 2.158223 5 6 0 3.464871 -0.012568 2.012989 6 1 0 4.232341 -0.357577 2.690723 7 1 0 3.737104 0.683686 1.230684 8 1 0 1.905289 -1.162810 2.906117 9 6 0 -1.059471 0.615195 1.170924 10 1 0 -2.063995 0.201350 1.205874 11 1 0 -0.987437 1.470884 1.846687 12 1 0 -0.829016 0.975124 0.166982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198946 0.000000 3 O 2.263745 1.376297 0.000000 4 C 2.765424 2.360885 1.382395 0.000000 5 C 4.073763 3.579893 2.350828 1.322390 0.000000 6 H 4.747732 4.438052 3.329426 2.078745 1.080447 7 H 4.681279 3.976822 2.613085 2.104650 1.082073 8 H 2.427040 2.483898 2.079233 1.082209 2.133783 9 C 2.411790 1.500687 2.367609 3.590983 4.644656 10 H 2.580500 2.130464 3.292029 4.441357 5.591561 11 H 3.072574 2.129891 2.709951 3.755371 4.695884 12 H 3.142500 2.135801 2.547544 3.914112 4.777106 6 7 8 9 10 6 H 0.000000 7 H 1.860430 0.000000 8 H 2.471835 3.093893 0.000000 9 C 5.591007 4.797437 3.868075 0.000000 10 H 6.493153 5.821170 4.528463 1.086995 0.000000 11 H 5.594797 4.829123 4.052974 1.092725 1.783630 12 H 5.810568 4.697430 4.421544 1.091127 1.789748 11 12 11 H 0.000000 12 H 1.758489 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1063113 2.2254288 1.8447727 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8706261693 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000290 0.000311 -0.000295 Rot= 1.000000 -0.000038 0.000028 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569877241 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000650689 0.002720254 0.007456507 2 6 -0.000527675 -0.006448556 -0.012766812 3 8 -0.001047636 0.008968119 0.009151713 4 6 0.000925384 -0.005236838 -0.003835797 5 6 -0.000001478 -0.000002530 -0.000001705 6 1 -0.000000518 0.000000547 -0.000000126 7 1 0.000000151 0.000000088 -0.000000437 8 1 -0.000000823 0.000001830 0.000001622 9 6 0.000002280 -0.000001987 -0.000004969 10 1 -0.000000119 -0.000000697 -0.000002243 11 1 -0.000001089 -0.000001789 0.000001928 12 1 0.000000833 0.000001561 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766812 RMS 0.003638335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009370126 RMS 0.001860951 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.77D-08 DEPred=-5.89D-08 R= 9.80D-01 Trust test= 9.80D-01 RLast= 3.89D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00100 0.00520 0.02572 0.03191 0.03952 Eigenvalues --- 0.04723 0.05364 0.05614 0.10281 0.10543 Eigenvalues --- 0.12515 0.13032 0.13448 0.14332 0.18797 Eigenvalues --- 0.20913 0.22737 0.25580 0.32636 0.33281 Eigenvalues --- 0.33471 0.34872 0.34999 0.35687 0.36047 Eigenvalues --- 0.36257 0.43103 0.61880 0.914211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.80691481D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.27877 1.27877 Iteration 1 RMS(Cart)= 0.00131641 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26568 -0.00000 0.00001 -0.00001 -0.00000 2.26568 R2 2.60082 0.00000 0.00012 -0.00012 -0.00000 2.60082 R3 2.83589 -0.00000 -0.00008 0.00008 -0.00000 2.83588 R4 2.61235 -0.00000 -0.00007 0.00007 -0.00000 2.61235 R5 2.49896 -0.00000 -0.00001 0.00000 -0.00000 2.49895 R6 2.04508 0.00000 -0.00003 0.00003 -0.00000 2.04508 R7 2.04175 -0.00000 -0.00001 0.00001 -0.00000 2.04175 R8 2.04482 0.00000 -0.00001 0.00001 0.00000 2.04482 R9 2.05412 0.00000 0.00002 -0.00001 0.00000 2.05413 R10 2.06495 -0.00000 -0.00003 0.00006 0.00002 2.06497 R11 2.06193 0.00000 -0.00000 -0.00002 -0.00003 2.06191 A1 2.14511 -0.00022 -0.00036 0.00033 -0.00002 2.14509 A2 2.20327 0.00041 0.00069 -0.00068 0.00001 2.20328 A3 1.93187 0.00008 -0.00036 0.00036 0.00001 1.93188 A4 2.05418 0.00000 0.00030 -0.00030 0.00001 2.05419 A5 2.10663 -0.00000 -0.00003 0.00004 0.00001 2.10664 A6 1.99848 0.00000 0.00006 -0.00006 0.00000 1.99849 A7 2.17802 0.00000 -0.00003 0.00001 -0.00001 2.17800 A8 2.08486 -0.00000 -0.00005 0.00005 0.00000 2.08486 A9 2.12659 0.00000 0.00001 -0.00001 -0.00000 2.12659 A10 2.07174 0.00000 0.00004 -0.00004 -0.00000 2.07174 A11 1.91641 0.00000 0.00025 -0.00024 0.00001 1.91643 A12 1.90970 -0.00000 -0.00013 0.00002 -0.00011 1.90958 A13 1.91952 0.00000 -0.00022 0.00033 0.00011 1.91963 A14 1.91683 0.00000 -0.00009 -0.00004 -0.00013 1.91671 A15 1.92875 -0.00000 0.00003 0.00007 0.00010 1.92885 A16 1.87210 0.00000 0.00015 -0.00013 0.00002 1.87213 D1 -0.62832 0.00937 -0.00000 0.00000 0.00000 -0.62832 D2 2.59090 0.00579 0.00031 -0.00026 0.00005 2.59096 D3 -0.10765 -0.00185 -0.00169 -0.00013 -0.00182 -0.10947 D4 1.99735 -0.00185 -0.00172 -0.00032 -0.00205 1.99531 D5 -2.23368 -0.00185 -0.00175 -0.00027 -0.00202 -2.23570 D6 2.95313 0.00184 -0.00208 0.00020 -0.00188 2.95126 D7 -1.22505 0.00184 -0.00211 0.00001 -0.00210 -1.22715 D8 0.82710 0.00184 -0.00214 0.00006 -0.00208 0.82503 D9 -3.06316 -0.00001 -0.00075 -0.00033 -0.00108 -3.06425 D10 0.08911 -0.00001 -0.00079 -0.00036 -0.00116 0.08796 D11 3.12587 -0.00000 -0.00033 0.00019 -0.00014 3.12573 D12 -0.01647 -0.00000 -0.00016 0.00006 -0.00010 -0.01657 D13 -0.02756 -0.00000 -0.00029 0.00022 -0.00006 -0.02762 D14 3.11328 -0.00000 -0.00011 0.00009 -0.00002 3.11326 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003630 0.001800 NO RMS Displacement 0.001317 0.001200 NO Predicted change in Energy=-3.490653D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.318020 -1.523790 2.002720 2 6 0 -0.064328 -0.430127 1.581995 3 8 0 1.219310 -0.009996 1.317512 4 6 0 2.225016 -0.448538 2.158494 5 6 0 3.465042 -0.012934 2.012565 6 1 0 4.232488 -0.357692 2.690452 7 1 0 3.737449 0.682464 1.229559 8 1 0 1.905095 -1.161560 2.907110 9 6 0 -1.059577 0.615111 1.170884 10 1 0 -2.063881 0.200572 1.203953 11 1 0 -0.989112 1.469915 1.847951 12 1 0 -0.827942 0.976575 0.167780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.198944 0.000000 3 O 2.263728 1.376295 0.000000 4 C 2.765405 2.360887 1.382394 0.000000 5 C 4.073615 3.579929 2.350833 1.322388 0.000000 6 H 4.747618 4.438080 3.329429 2.078743 1.080445 7 H 4.681043 3.976881 2.613094 2.104647 1.082073 8 H 2.427214 2.483858 2.079235 1.082209 2.133773 9 C 2.411795 1.500685 2.367612 3.590999 4.644894 10 H 2.580598 2.130472 3.291896 4.441524 5.591818 11 H 3.071903 2.129816 2.710836 3.755998 4.697385 12 H 3.143064 2.135866 2.546851 3.913367 4.776198 6 7 8 9 10 6 H 0.000000 7 H 1.860429 0.000000 8 H 2.471822 3.093885 0.000000 9 C 5.591188 4.797858 3.867857 0.000000 10 H 6.493505 5.821367 4.528677 1.086997 0.000000 11 H 5.595986 4.831446 4.052519 1.092737 1.783562 12 H 5.809655 4.696453 4.420977 1.091114 1.789800 11 12 11 H 0.000000 12 H 1.758504 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1072696 2.2253331 1.8447589 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8705191135 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000074 -0.000068 0.000119 Rot= 1.000000 0.000029 -0.000020 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.569877277 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000645952 0.002721733 0.007464808 2 6 -0.000519924 -0.006454086 -0.012787298 3 8 -0.001047724 0.008969025 0.009155927 4 6 0.000922697 -0.005236143 -0.003834377 5 6 -0.000000383 0.000000349 -0.000000178 6 1 0.000000111 -0.000000163 -0.000000321 7 1 0.000000016 0.000000171 -0.000000072 8 1 -0.000000066 -0.000000358 -0.000000155 9 6 0.000000411 0.000000765 0.000001961 10 1 -0.000000300 -0.000000293 -0.000000542 11 1 -0.000000482 -0.000000773 0.000000355 12 1 -0.000000310 -0.000000227 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.012787298 RMS 0.003641322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009376062 RMS 0.001862134 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.62D-08 DEPred=-3.49D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.14D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00088 0.00547 0.02573 0.03191 0.03954 Eigenvalues --- 0.04721 0.05375 0.05623 0.10279 0.10542 Eigenvalues --- 0.12510 0.13025 0.13467 0.14326 0.18788 Eigenvalues --- 0.20893 0.22510 0.25584 0.32618 0.33246 Eigenvalues --- 0.33485 0.34858 0.34987 0.35687 0.36046 Eigenvalues --- 0.36256 0.43082 0.61881 0.914551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.42236545D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10563 -0.14552 0.03989 Iteration 1 RMS(Cart)= 0.00013283 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26568 0.00000 -0.00000 0.00000 0.00000 2.26568 R2 2.60082 -0.00000 0.00000 -0.00000 -0.00000 2.60082 R3 2.83588 -0.00000 -0.00000 0.00000 -0.00000 2.83588 R4 2.61235 -0.00000 -0.00000 0.00000 0.00000 2.61235 R5 2.49895 -0.00000 -0.00000 -0.00000 -0.00000 2.49895 R6 2.04508 0.00000 -0.00000 0.00000 0.00000 2.04508 R7 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R8 2.04482 0.00000 -0.00000 0.00000 0.00000 2.04482 R9 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R10 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06498 R11 2.06191 0.00000 -0.00000 -0.00000 -0.00000 2.06190 A1 2.14509 -0.00021 -0.00001 0.00002 0.00000 2.14509 A2 2.20328 0.00041 0.00002 -0.00003 -0.00001 2.20327 A3 1.93188 0.00008 -0.00001 0.00002 0.00001 1.93189 A4 2.05419 -0.00000 0.00001 -0.00002 -0.00001 2.05418 A5 2.10664 -0.00000 0.00000 -0.00000 -0.00000 2.10664 A6 1.99849 0.00000 0.00000 -0.00000 -0.00000 1.99849 A7 2.17800 0.00000 -0.00000 0.00001 0.00000 2.17801 A8 2.08486 -0.00000 -0.00000 0.00000 0.00000 2.08486 A9 2.12659 0.00000 0.00000 -0.00000 -0.00000 2.12659 A10 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A11 1.91643 -0.00000 0.00001 -0.00001 -0.00000 1.91642 A12 1.90958 0.00000 -0.00002 0.00000 -0.00002 1.90957 A13 1.91963 -0.00000 0.00000 0.00001 0.00002 1.91965 A14 1.91671 0.00000 -0.00002 -0.00000 -0.00002 1.91669 A15 1.92885 -0.00000 0.00001 -0.00000 0.00001 1.92885 A16 1.87213 0.00000 0.00001 0.00000 0.00001 1.87214 D1 -0.62832 0.00938 0.00000 0.00000 -0.00000 -0.62832 D2 2.59096 0.00579 0.00002 -0.00003 -0.00002 2.59093 D3 -0.10947 -0.00185 -0.00025 -0.00005 -0.00029 -0.10976 D4 1.99531 -0.00185 -0.00027 -0.00006 -0.00033 1.99498 D5 -2.23570 -0.00185 -0.00027 -0.00005 -0.00031 -2.23601 D6 2.95126 0.00185 -0.00026 -0.00001 -0.00027 2.95098 D7 -1.22715 0.00185 -0.00029 -0.00002 -0.00030 -1.22746 D8 0.82503 0.00185 -0.00029 -0.00000 -0.00029 0.82474 D9 -3.06425 0.00000 -0.00014 0.00015 0.00001 -3.06423 D10 0.08796 0.00000 -0.00015 0.00017 0.00002 0.08798 D11 3.12573 0.00000 -0.00003 0.00003 0.00001 3.12573 D12 -0.01657 0.00000 -0.00002 0.00002 0.00000 -0.01657 D13 -0.02762 0.00000 -0.00002 0.00002 0.00000 -0.02762 D14 3.11326 -0.00000 -0.00001 0.00000 -0.00000 3.11326 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-5.238637D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1989 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3763 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5007 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3824 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0822 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0821 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9046 -DE/DX = -0.0002 ! ! A2 A(1,2,9) 126.2385 -DE/DX = 0.0004 ! ! A3 A(3,2,9) 110.6884 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.6963 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.7016 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.505 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.7904 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4535 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8444 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.702 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.8031 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.411 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.9866 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.8191 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.5147 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.265 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -36.0 -DE/DX = 0.0094 ! ! D2 D(9,2,3,4) 148.4508 -DE/DX = 0.0058 ! ! D3 D(1,2,9,10) -6.2721 -DE/DX = -0.0019 ! ! D4 D(1,2,9,11) 114.3227 -DE/DX = -0.0019 ! ! D5 D(1,2,9,12) -128.0961 -DE/DX = -0.0019 ! ! D6 D(3,2,9,10) 169.0945 -DE/DX = 0.0019 ! ! D7 D(3,2,9,11) -70.3106 -DE/DX = 0.0019 ! ! D8 D(3,2,9,12) 47.2706 -DE/DX = 0.0019 ! ! D9 D(2,3,4,5) -175.5685 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 5.0395 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.0911 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.9494 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.5827 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.3768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02454122 RMS(Int)= 0.01011566 Iteration 2 RMS(Cart)= 0.00053286 RMS(Int)= 0.01010886 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.01010886 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01010886 Iteration 1 RMS(Cart)= 0.00935128 RMS(Int)= 0.00386664 Iteration 2 RMS(Cart)= 0.00357396 RMS(Int)= 0.00429915 Iteration 3 RMS(Cart)= 0.00136723 RMS(Int)= 0.00465865 Iteration 4 RMS(Cart)= 0.00052324 RMS(Int)= 0.00481762 Iteration 5 RMS(Cart)= 0.00020027 RMS(Int)= 0.00488120 Iteration 6 RMS(Cart)= 0.00007666 RMS(Int)= 0.00490592 Iteration 7 RMS(Cart)= 0.00002934 RMS(Int)= 0.00491544 Iteration 8 RMS(Cart)= 0.00001123 RMS(Int)= 0.00491909 Iteration 9 RMS(Cart)= 0.00000430 RMS(Int)= 0.00492049 Iteration 10 RMS(Cart)= 0.00000165 RMS(Int)= 0.00492103 Iteration 11 RMS(Cart)= 0.00000063 RMS(Int)= 0.00492123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.304012 -1.492412 2.058243 2 6 0 -0.063459 -0.413971 1.592707 3 8 0 1.217836 0.020518 1.340292 4 6 0 2.230142 -0.458970 2.150552 5 6 0 3.468701 -0.015076 2.017676 6 1 0 4.241463 -0.392902 2.671556 7 1 0 3.734704 0.719479 1.268855 8 1 0 1.916380 -1.209443 2.864480 9 6 0 -1.067769 0.613429 1.159208 10 1 0 -2.068652 0.191734 1.203767 11 1 0 -1.003065 1.484300 1.816109 12 1 0 -0.840726 0.953314 0.147530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199010 0.000000 3 O 2.262837 1.376303 0.000000 4 C 2.738331 2.360893 1.382459 0.000000 5 C 4.051854 3.579925 2.350853 1.322394 0.000000 6 H 4.716610 4.438097 3.329489 2.078755 1.080497 7 H 4.671918 3.976887 2.613097 2.104718 1.082156 8 H 2.379123 2.483936 2.079403 1.082289 2.133844 9 C 2.413743 1.500704 2.368190 3.606802 4.659565 10 H 2.584654 2.130482 3.293775 4.449657 5.600669 11 H 3.067266 2.129836 2.702121 3.787053 4.720746 12 H 3.149677 2.135919 2.555478 3.928978 4.796497 6 7 8 9 10 6 H 0.000000 7 H 1.860583 0.000000 8 H 2.471835 3.094036 0.000000 9 C 5.611403 4.804895 3.890496 0.000000 10 H 6.504902 5.827666 4.538914 1.087004 0.000000 11 H 5.635667 4.830206 4.108343 1.092759 1.783582 12 H 5.831951 4.716631 4.434069 1.091129 1.789816 11 12 11 H 0.000000 12 H 1.758538 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1739863 2.2291676 1.8418139 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9576891860 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.58D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.004814 -0.022067 0.020289 Rot= 0.999972 0.007091 -0.001593 0.001582 Ang= 0.85 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.571306138 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000687886 0.001771233 0.005128825 2 6 0.001565024 -0.004617276 -0.007294344 3 8 -0.001797199 0.007998990 0.007207164 4 6 0.000722635 -0.005083940 -0.003200988 5 6 -0.000115888 0.000226531 -0.000374973 6 1 -0.000020407 -0.000007447 -0.000034767 7 1 0.000055987 0.000015785 0.000049569 8 1 -0.000051382 0.000322765 -0.000113590 9 6 0.000342556 -0.000436763 -0.001333171 10 1 0.000073584 -0.000066162 -0.000055480 11 1 0.000141726 -0.000265677 0.000089036 12 1 -0.000228752 0.000141962 -0.000067282 ------------------------------------------------------------------- Cartesian Forces: Max 0.007998990 RMS 0.002714517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007468283 RMS 0.001560661 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00088 0.00547 0.02573 0.03191 0.03954 Eigenvalues --- 0.04721 0.05375 0.05622 0.10279 0.10542 Eigenvalues --- 0.12511 0.13022 0.13468 0.14328 0.18777 Eigenvalues --- 0.20893 0.22510 0.25592 0.32635 0.33268 Eigenvalues --- 0.33489 0.34862 0.34987 0.35687 0.36046 Eigenvalues --- 0.36267 0.43086 0.61881 0.914551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.20358848D-04 EMin= 8.79794630D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02168346 RMS(Int)= 0.00026970 Iteration 2 RMS(Cart)= 0.00039691 RMS(Int)= 0.00003763 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003763 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26580 0.00054 0.00000 0.00104 0.00104 2.26684 R2 2.60084 -0.00067 0.00000 -0.00372 -0.00372 2.59711 R3 2.83592 -0.00025 0.00000 0.00050 0.00050 2.83642 R4 2.61247 -0.00015 0.00000 0.00061 0.00061 2.61308 R5 2.49896 0.00004 0.00000 -0.00006 -0.00006 2.49890 R6 2.04523 -0.00028 0.00000 -0.00090 -0.00090 2.04433 R7 2.04184 -0.00003 0.00000 -0.00004 -0.00004 2.04180 R8 2.04498 -0.00001 0.00000 -0.00010 -0.00010 2.04488 R9 2.05414 -0.00004 0.00000 -0.00004 -0.00004 2.05410 R10 2.06502 -0.00015 0.00000 -0.00019 -0.00019 2.06483 R11 2.06194 0.00006 0.00000 -0.00026 -0.00026 2.06168 A1 2.14353 0.00141 0.00000 0.00478 0.00464 2.14818 A2 2.20640 -0.00041 0.00000 -0.00306 -0.00318 2.20322 A3 1.93256 -0.00094 0.00000 -0.00275 -0.00288 1.92968 A4 2.05411 0.00032 0.00000 0.00158 0.00158 2.05569 A5 2.10658 -0.00055 0.00000 -0.00278 -0.00278 2.10380 A6 1.99856 0.00016 0.00000 0.00023 0.00022 1.99878 A7 2.17800 0.00039 0.00000 0.00258 0.00258 2.18058 A8 2.08480 -0.00005 0.00000 0.00027 0.00027 2.08507 A9 2.12658 0.00009 0.00000 0.00017 0.00017 2.12675 A10 2.07181 -0.00005 0.00000 -0.00044 -0.00044 2.07137 A11 1.91641 -0.00013 0.00000 -0.00140 -0.00140 1.91501 A12 1.90956 -0.00045 0.00000 -0.00020 -0.00021 1.90936 A13 1.91966 0.00050 0.00000 0.00174 0.00174 1.92140 A14 1.91670 0.00016 0.00000 -0.00123 -0.00123 1.91547 A15 1.92884 -0.00014 0.00000 -0.00009 -0.00009 1.92875 A16 1.87213 0.00005 0.00000 0.00125 0.00125 1.87338 D1 -0.52360 0.00747 0.00000 0.00000 -0.00000 -0.52360 D2 2.65576 0.00587 0.00000 0.02803 0.02812 2.68388 D3 -0.13047 -0.00081 0.00000 0.00481 0.00478 -0.12569 D4 1.97428 -0.00097 0.00000 0.00229 0.00226 1.97654 D5 -2.25670 -0.00088 0.00000 0.00471 0.00468 -2.25203 D6 2.97168 0.00090 0.00000 -0.02426 -0.02423 2.94746 D7 -1.20675 0.00075 0.00000 -0.02678 -0.02675 -1.23350 D8 0.84545 0.00084 0.00000 -0.02436 -0.02433 0.82112 D9 -3.06423 -0.00016 0.00000 -0.02726 -0.02726 -3.09149 D10 0.08798 -0.00020 0.00000 -0.02996 -0.02996 0.05802 D11 3.12573 -0.00000 0.00000 -0.00166 -0.00166 3.12408 D12 -0.01657 0.00001 0.00000 -0.00100 -0.00100 -0.01757 D13 -0.02762 0.00004 0.00000 0.00131 0.00131 -0.02631 D14 3.11326 0.00005 0.00000 0.00197 0.00198 3.11523 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.059131 0.001800 NO RMS Displacement 0.021695 0.001200 NO Predicted change in Energy=-6.119156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.304971 -1.493171 2.052401 2 6 0 -0.062974 -0.405937 1.607085 3 8 0 1.214739 0.036840 1.361754 4 6 0 2.231333 -0.453526 2.160608 5 6 0 3.472132 -0.021968 2.009576 6 1 0 4.250193 -0.404898 2.654100 7 1 0 3.735051 0.707994 1.255267 8 1 0 1.917403 -1.197255 2.880773 9 6 0 -1.069405 0.612648 1.157096 10 1 0 -2.064927 0.176504 1.172900 11 1 0 -1.034355 1.476966 1.824653 12 1 0 -0.822678 0.965802 0.154763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199561 0.000000 3 O 2.264386 1.374332 0.000000 4 C 2.743248 2.360614 1.382784 0.000000 5 C 4.053737 3.578604 2.349246 1.322360 0.000000 6 H 4.721853 4.438429 3.328554 2.078868 1.080475 7 H 4.669296 3.973615 2.610319 2.104742 1.082106 8 H 2.390128 2.484021 2.079459 1.081815 2.134823 9 C 2.412550 1.500969 2.364477 3.610905 4.664228 10 H 2.580462 2.129688 3.288066 4.453129 5.603432 11 H 3.066852 2.129845 2.710473 3.808463 4.752834 12 H 3.148904 2.137301 2.543789 3.919807 4.781361 6 7 8 9 10 6 H 0.000000 7 H 1.860278 0.000000 8 H 2.474090 3.094526 0.000000 9 C 5.619123 4.806405 3.894590 0.000000 10 H 6.512505 5.824862 4.545657 1.086984 0.000000 11 H 5.670612 4.864438 4.120646 1.092661 1.782712 12 H 5.818894 4.695793 4.429220 1.090992 1.789630 11 12 11 H 0.000000 12 H 1.759156 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2076418 2.2267931 1.8393115 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9546116743 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.64D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000555 0.014456 0.008782 Rot= 0.999999 -0.001384 -0.000009 -0.000047 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.571367035 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000304564 0.002617562 0.006420432 2 6 -0.000045807 -0.005857628 -0.011194697 3 8 -0.001012769 0.007585083 0.008427965 4 6 0.000784603 -0.004302808 -0.003668452 5 6 0.000013512 -0.000012763 0.000007907 6 1 0.000002480 -0.000003399 -0.000003990 7 1 -0.000004696 0.000001980 0.000001899 8 1 -0.000006489 -0.000004142 0.000014488 9 6 -0.000041313 -0.000064741 -0.000037421 10 1 0.000003240 0.000000186 0.000014919 11 1 0.000003416 0.000022042 0.000003951 12 1 -0.000000741 0.000018627 0.000013000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011194697 RMS 0.003205845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008162931 RMS 0.001621131 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.09D-05 DEPred=-6.12D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 1.8155D+00 2.0050D-01 Trust test= 9.95D-01 RLast= 6.68D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00542 0.02572 0.03190 0.03985 Eigenvalues --- 0.04722 0.05367 0.05612 0.10278 0.10542 Eigenvalues --- 0.12507 0.13023 0.13468 0.14317 0.18815 Eigenvalues --- 0.20892 0.22570 0.25618 0.32700 0.33273 Eigenvalues --- 0.33487 0.34887 0.34987 0.35687 0.36046 Eigenvalues --- 0.36296 0.43069 0.61881 0.915041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.61920974D-07 EMin= 8.81458425D-04 Quartic linear search produced a step of 0.00420. Iteration 1 RMS(Cart)= 0.00127767 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26684 -0.00005 0.00000 -0.00004 -0.00003 2.26681 R2 2.59711 -0.00001 -0.00002 -0.00008 -0.00010 2.59701 R3 2.83642 0.00001 0.00000 0.00005 0.00005 2.83647 R4 2.61308 0.00001 0.00000 0.00004 0.00004 2.61312 R5 2.49890 0.00001 -0.00000 0.00000 0.00000 2.49890 R6 2.04433 0.00001 -0.00000 0.00003 0.00003 2.04436 R7 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 R8 2.04488 -0.00000 -0.00000 -0.00000 -0.00000 2.04488 R9 2.05410 -0.00000 -0.00000 -0.00002 -0.00002 2.05408 R10 2.06483 0.00002 -0.00000 0.00004 0.00004 2.06487 R11 2.06168 -0.00001 -0.00000 0.00002 0.00002 2.06170 A1 2.14818 -0.00012 0.00002 0.00016 0.00018 2.14836 A2 2.20322 0.00021 -0.00001 -0.00041 -0.00043 2.20279 A3 1.92968 0.00010 -0.00001 0.00025 0.00024 1.92992 A4 2.05569 -0.00006 0.00001 -0.00024 -0.00023 2.05546 A5 2.10380 0.00002 -0.00001 0.00011 0.00010 2.10390 A6 1.99878 -0.00001 0.00000 -0.00003 -0.00003 1.99875 A7 2.18058 -0.00001 0.00001 -0.00008 -0.00007 2.18051 A8 2.08507 0.00000 0.00000 0.00002 0.00002 2.08509 A9 2.12675 -0.00001 0.00000 -0.00003 -0.00003 2.12672 A10 2.07137 0.00000 -0.00000 0.00001 0.00001 2.07138 A11 1.91501 -0.00001 -0.00001 -0.00010 -0.00011 1.91490 A12 1.90936 0.00000 -0.00000 0.00017 0.00017 1.90953 A13 1.92140 0.00002 0.00001 0.00004 0.00005 1.92145 A14 1.91547 -0.00000 -0.00001 0.00012 0.00012 1.91559 A15 1.92875 0.00001 -0.00000 0.00002 0.00002 1.92877 A16 1.87338 -0.00002 0.00001 -0.00025 -0.00024 1.87314 D1 -0.52360 0.00816 -0.00000 0.00000 0.00000 -0.52360 D2 2.68388 0.00504 0.00012 0.00007 0.00018 2.68406 D3 -0.12569 -0.00160 0.00002 0.00282 0.00284 -0.12285 D4 1.97654 -0.00161 0.00001 0.00301 0.00302 1.97956 D5 -2.25203 -0.00162 0.00002 0.00283 0.00285 -2.24918 D6 2.94746 0.00162 -0.00010 0.00278 0.00268 2.95013 D7 -1.23350 0.00161 -0.00011 0.00297 0.00286 -1.23064 D8 0.82112 0.00161 -0.00010 0.00279 0.00269 0.82381 D9 -3.09149 -0.00002 -0.00011 -0.00119 -0.00130 -3.09280 D10 0.05802 -0.00001 -0.00013 -0.00121 -0.00133 0.05669 D11 3.12408 0.00001 -0.00001 0.00002 0.00002 3.12410 D12 -0.01757 0.00001 -0.00000 0.00005 0.00004 -0.01753 D13 -0.02631 0.00000 0.00001 0.00005 0.00005 -0.02625 D14 3.11523 0.00000 0.00001 0.00007 0.00008 3.11531 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003997 0.001800 NO RMS Displacement 0.001278 0.001200 NO Predicted change in Energy=-7.576270D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.304446 -1.493528 2.050603 2 6 0 -0.062613 -0.405774 1.606520 3 8 0 1.214917 0.037827 1.362017 4 6 0 2.231318 -0.453111 2.160801 5 6 0 3.472349 -0.022168 2.009907 6 1 0 4.250194 -0.405596 2.654395 7 1 0 3.735650 0.707803 1.255741 8 1 0 1.917021 -1.196784 2.880887 9 6 0 -1.069671 0.612528 1.157204 10 1 0 -2.065154 0.176403 1.175015 11 1 0 -1.033477 1.477619 1.823736 12 1 0 -0.824546 0.964782 0.154151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199542 0.000000 3 O 2.264434 1.374280 0.000000 4 C 2.743121 2.360421 1.382804 0.000000 5 C 4.053485 3.578524 2.349333 1.322361 0.000000 6 H 4.721536 4.438282 3.328629 2.078882 1.080474 7 H 4.669052 3.973651 2.610414 2.104726 1.082105 8 H 2.390051 2.483679 2.079467 1.081830 2.134801 9 C 2.412302 1.500996 2.364650 3.611000 4.664750 10 H 2.579809 2.129623 3.288318 4.452834 5.603607 11 H 3.067681 2.130007 2.709513 3.807915 4.752525 12 H 3.148067 2.137368 2.545112 3.921144 4.783431 6 7 8 9 10 6 H 0.000000 7 H 1.860282 0.000000 8 H 2.474060 3.094506 0.000000 9 C 5.619530 4.807275 3.894229 0.000000 10 H 6.512365 5.825652 4.544596 1.086972 0.000000 11 H 5.670421 4.864135 4.120126 1.092684 1.782795 12 H 5.820837 4.698396 4.429859 1.091002 1.789641 11 12 11 H 0.000000 12 H 1.759025 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2104998 2.2265698 1.8392813 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9552509114 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.64D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000725 0.002034 -0.000402 Rot= 1.000000 -0.000320 0.000083 -0.000081 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.571367118 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000348641 0.002559653 0.006451922 2 6 -0.000141319 -0.005799461 -0.011238727 3 8 -0.001008867 0.007553633 0.008456136 4 6 0.000805500 -0.004308902 -0.003664133 5 6 -0.000000363 -0.000003057 0.000000364 6 1 -0.000000307 0.000000115 0.000000004 7 1 -0.000000501 -0.000000364 -0.000001284 8 1 -0.000002712 0.000000006 0.000001792 9 6 -0.000004456 -0.000007339 -0.000009912 10 1 0.000002316 -0.000000123 0.000001211 11 1 0.000000197 0.000001891 0.000001187 12 1 0.000001873 0.000003947 0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.011238727 RMS 0.003208004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008168133 RMS 0.001621907 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.28D-08 DEPred=-7.58D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.20D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00080 0.00527 0.02579 0.03196 0.03984 Eigenvalues --- 0.04716 0.05344 0.05545 0.10267 0.10539 Eigenvalues --- 0.12540 0.12997 0.13556 0.14316 0.19019 Eigenvalues --- 0.20893 0.23152 0.25686 0.32708 0.33340 Eigenvalues --- 0.33562 0.34899 0.35025 0.35688 0.36046 Eigenvalues --- 0.36328 0.43152 0.61894 0.914711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.30804004D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63967 0.36033 Iteration 1 RMS(Cart)= 0.00101167 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26681 -0.00000 0.00001 -0.00001 -0.00000 2.26681 R2 2.59701 0.00000 0.00004 -0.00004 -0.00001 2.59701 R3 2.83647 0.00000 -0.00002 0.00002 0.00000 2.83648 R4 2.61312 0.00000 -0.00001 0.00002 0.00001 2.61313 R5 2.49890 -0.00000 -0.00000 -0.00000 -0.00000 2.49890 R6 2.04436 0.00000 -0.00001 0.00002 0.00000 2.04437 R7 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 R8 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 R9 2.05408 -0.00000 0.00001 -0.00001 -0.00000 2.05408 R10 2.06487 0.00000 -0.00002 0.00004 0.00002 2.06490 R11 2.06170 0.00000 -0.00001 -0.00001 -0.00002 2.06168 A1 2.14836 -0.00016 -0.00007 0.00005 -0.00001 2.14834 A2 2.20279 0.00030 0.00015 -0.00016 -0.00000 2.20279 A3 1.92992 0.00006 -0.00008 0.00010 0.00001 1.92993 A4 2.05546 0.00000 0.00008 -0.00008 0.00001 2.05547 A5 2.10390 0.00000 -0.00004 0.00006 0.00002 2.10392 A6 1.99875 -0.00000 0.00001 -0.00003 -0.00001 1.99874 A7 2.18051 0.00000 0.00002 -0.00003 -0.00001 2.18050 A8 2.08509 0.00000 -0.00001 0.00001 0.00000 2.08509 A9 2.12672 -0.00000 0.00001 -0.00002 -0.00001 2.12671 A10 2.07138 0.00000 -0.00000 0.00001 0.00000 2.07138 A11 1.91490 -0.00000 0.00004 -0.00004 -0.00000 1.91489 A12 1.90953 -0.00000 -0.00006 -0.00002 -0.00008 1.90945 A13 1.92145 0.00000 -0.00002 0.00010 0.00008 1.92153 A14 1.91559 0.00000 -0.00004 -0.00004 -0.00009 1.91550 A15 1.92877 0.00000 -0.00001 0.00010 0.00009 1.92886 A16 1.87314 -0.00000 0.00009 -0.00010 -0.00001 1.87313 D1 -0.52360 0.00817 -0.00000 0.00000 0.00000 -0.52360 D2 2.68406 0.00504 -0.00007 0.00012 0.00005 2.68412 D3 -0.12285 -0.00161 -0.00102 -0.00012 -0.00114 -0.12399 D4 1.97956 -0.00161 -0.00109 -0.00021 -0.00129 1.97827 D5 -2.24918 -0.00162 -0.00103 -0.00028 -0.00131 -2.25048 D6 2.95013 0.00161 -0.00096 -0.00023 -0.00119 2.94894 D7 -1.23064 0.00161 -0.00103 -0.00032 -0.00135 -1.23199 D8 0.82381 0.00161 -0.00097 -0.00039 -0.00136 0.82245 D9 -3.09280 -0.00001 0.00047 -0.00155 -0.00108 -3.09387 D10 0.05669 -0.00001 0.00048 -0.00160 -0.00112 0.05557 D11 3.12410 0.00000 -0.00001 -0.00011 -0.00011 3.12398 D12 -0.01753 -0.00000 -0.00001 -0.00009 -0.00010 -0.01763 D13 -0.02625 -0.00000 -0.00002 -0.00005 -0.00007 -0.02632 D14 3.11531 -0.00000 -0.00003 -0.00003 -0.00005 3.11525 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002534 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-3.055909D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.304276 -1.493545 2.050476 2 6 0 -0.062582 -0.405697 1.606551 3 8 0 1.214902 0.038136 1.362250 4 6 0 2.231298 -0.452732 2.161091 5 6 0 3.472491 -0.022475 2.009589 6 1 0 4.250304 -0.405756 2.654201 7 1 0 3.735949 0.706798 1.254802 8 1 0 1.916834 -1.195746 2.881788 9 6 0 -1.069768 0.612456 1.157177 10 1 0 -2.065029 0.175780 1.173674 11 1 0 -1.034714 1.476891 1.824641 12 1 0 -0.823867 0.965890 0.154738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199542 0.000000 3 O 2.264422 1.374276 0.000000 4 C 2.743113 2.360426 1.382809 0.000000 5 C 4.053356 3.578552 2.349347 1.322359 0.000000 6 H 4.721438 4.438305 3.328640 2.078882 1.080473 7 H 4.668836 3.973690 2.610428 2.104719 1.082106 8 H 2.390208 2.483645 2.079463 1.081833 2.134798 9 C 2.412302 1.500998 2.364659 3.611025 4.664960 10 H 2.579860 2.129623 3.288230 4.452914 5.603765 11 H 3.067252 2.129963 2.710091 3.808343 4.753652 12 H 3.148432 2.137421 2.544679 3.920711 4.782889 6 7 8 9 10 6 H 0.000000 7 H 1.860284 0.000000 8 H 2.474058 3.094501 0.000000 9 C 5.619697 4.807634 3.894055 0.000000 10 H 6.512571 5.825797 4.544664 1.086970 0.000000 11 H 5.671327 4.865901 4.119731 1.092696 1.782750 12 H 5.820304 4.697786 4.429550 1.090993 1.789689 11 12 11 H 0.000000 12 H 1.759021 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2113571 2.2264795 1.8392665 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9549492102 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.64D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000023 0.000193 0.000057 Rot= 1.000000 -0.000018 -0.000004 -0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.571367149 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000346027 0.002559709 0.006459166 2 6 -0.000136436 -0.005800481 -0.011255000 3 8 -0.001006970 0.007552664 0.008458586 4 6 0.000798707 -0.004310706 -0.003663154 5 6 -0.000000184 -0.000000202 0.000000142 6 1 0.000000061 -0.000000034 0.000000149 7 1 -0.000000234 -0.000000043 -0.000000168 8 1 -0.000000507 -0.000000532 0.000000032 9 6 -0.000000807 -0.000000671 0.000000039 10 1 0.000000290 -0.000000129 0.000000044 11 1 -0.000000118 0.000000159 0.000000034 12 1 0.000000171 0.000000267 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.011255000 RMS 0.003210119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008172395 RMS 0.001622752 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.13D-08 DEPred=-3.06D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.50D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00077 0.00521 0.02579 0.03194 0.04004 Eigenvalues --- 0.04712 0.05352 0.05542 0.10257 0.10537 Eigenvalues --- 0.12526 0.12972 0.13567 0.14326 0.19007 Eigenvalues --- 0.20884 0.23104 0.25671 0.32704 0.33339 Eigenvalues --- 0.33581 0.34891 0.35026 0.35688 0.36043 Eigenvalues --- 0.36299 0.43129 0.61894 0.914441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.07992038D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06965 -0.08686 0.01721 Iteration 1 RMS(Cart)= 0.00008089 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26681 -0.00000 0.00000 -0.00000 -0.00000 2.26681 R2 2.59701 -0.00000 0.00000 -0.00000 -0.00000 2.59700 R3 2.83648 0.00000 -0.00000 0.00000 0.00000 2.83648 R4 2.61313 0.00000 -0.00000 0.00000 0.00000 2.61313 R5 2.49890 -0.00000 -0.00000 -0.00000 -0.00000 2.49889 R6 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R7 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 R8 2.04488 -0.00000 0.00000 -0.00000 0.00000 2.04488 R9 2.05408 -0.00000 0.00000 -0.00000 -0.00000 2.05408 R10 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R11 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 A1 2.14834 -0.00016 -0.00000 0.00000 0.00000 2.14834 A2 2.20279 0.00030 0.00001 -0.00001 -0.00000 2.20278 A3 1.92993 0.00006 -0.00000 0.00001 0.00001 1.92993 A4 2.05547 -0.00000 0.00000 -0.00001 -0.00001 2.05546 A5 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A6 1.99874 -0.00000 -0.00000 -0.00000 -0.00000 1.99873 A7 2.18050 0.00000 0.00000 0.00000 0.00000 2.18051 A8 2.08509 0.00000 -0.00000 0.00000 0.00000 2.08509 A9 2.12671 -0.00000 -0.00000 -0.00000 -0.00000 2.12671 A10 2.07138 0.00000 0.00000 0.00000 0.00000 2.07139 A11 1.91489 -0.00000 0.00000 -0.00000 -0.00000 1.91489 A12 1.90945 0.00000 -0.00001 0.00000 -0.00001 1.90944 A13 1.92153 0.00000 0.00000 0.00000 0.00001 1.92154 A14 1.91550 0.00000 -0.00001 0.00000 -0.00001 1.91549 A15 1.92886 0.00000 0.00001 0.00000 0.00001 1.92887 A16 1.87313 -0.00000 0.00000 -0.00000 -0.00000 1.87313 D1 -0.52360 0.00817 0.00000 0.00000 0.00000 -0.52360 D2 2.68412 0.00504 0.00000 -0.00000 -0.00001 2.68411 D3 -0.12399 -0.00162 -0.00013 -0.00001 -0.00013 -0.12413 D4 1.97827 -0.00162 -0.00014 -0.00001 -0.00015 1.97812 D5 -2.25048 -0.00162 -0.00014 -0.00001 -0.00015 -2.25063 D6 2.94894 0.00162 -0.00013 0.00001 -0.00012 2.94881 D7 -1.23199 0.00162 -0.00014 0.00001 -0.00014 -1.23213 D8 0.82245 0.00162 -0.00014 0.00000 -0.00014 0.82231 D9 -3.09387 -0.00000 -0.00005 -0.00000 -0.00006 -3.09393 D10 0.05557 -0.00000 -0.00006 0.00001 -0.00005 0.05552 D11 3.12398 0.00000 -0.00001 0.00000 -0.00000 3.12398 D12 -0.01763 -0.00000 -0.00001 0.00000 -0.00001 -0.01763 D13 -0.02632 -0.00000 -0.00001 -0.00001 -0.00001 -0.02633 D14 3.11525 -0.00000 -0.00001 -0.00001 -0.00001 3.11524 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-8.930468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1995 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3743 -DE/DX = 0.0 ! ! R3 R(2,9) 1.501 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0818 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0821 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(9,12) 1.091 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0911 -DE/DX = -0.0002 ! ! A2 A(1,2,9) 126.2103 -DE/DX = 0.0003 ! ! A3 A(3,2,9) 110.5768 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.7695 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.5455 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5192 -DE/DX = 0.0 ! ! A7 A(5,4,8) 124.9337 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4671 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8514 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6815 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.7154 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4034 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.0956 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.7501 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.5157 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.3224 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -29.9999 -DE/DX = 0.0082 ! ! D2 D(9,2,3,4) 153.7886 -DE/DX = 0.005 ! ! D3 D(1,2,9,10) -7.1043 -DE/DX = -0.0016 ! ! D4 D(1,2,9,11) 113.3464 -DE/DX = -0.0016 ! ! D5 D(1,2,9,12) -128.943 -DE/DX = -0.0016 ! ! D6 D(3,2,9,10) 168.9617 -DE/DX = 0.0016 ! ! D7 D(3,2,9,11) -70.5877 -DE/DX = 0.0016 ! ! D8 D(3,2,9,12) 47.1229 -DE/DX = 0.0016 ! ! D9 D(2,3,4,5) -177.2659 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 3.1837 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 178.9909 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.01 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.5081 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.4909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02428770 RMS(Int)= 0.01011145 Iteration 2 RMS(Cart)= 0.00054247 RMS(Int)= 0.01010461 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.01010461 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01010461 Iteration 1 RMS(Cart)= 0.00924929 RMS(Int)= 0.00386082 Iteration 2 RMS(Cart)= 0.00353167 RMS(Int)= 0.00429248 Iteration 3 RMS(Cart)= 0.00134951 RMS(Int)= 0.00465082 Iteration 4 RMS(Cart)= 0.00051583 RMS(Int)= 0.00480906 Iteration 5 RMS(Cart)= 0.00019719 RMS(Int)= 0.00487227 Iteration 6 RMS(Cart)= 0.00007539 RMS(Int)= 0.00489681 Iteration 7 RMS(Cart)= 0.00002882 RMS(Int)= 0.00490625 Iteration 8 RMS(Cart)= 0.00001102 RMS(Int)= 0.00490986 Iteration 9 RMS(Cart)= 0.00000421 RMS(Int)= 0.00491125 Iteration 10 RMS(Cart)= 0.00000161 RMS(Int)= 0.00491178 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00491198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.294168 -1.461999 2.105758 2 6 0 -0.062218 -0.390779 1.618176 3 8 0 1.212953 0.066748 1.387385 4 6 0 2.235770 -0.462847 2.152705 5 6 0 3.475369 -0.023713 2.014138 6 1 0 4.258348 -0.438314 2.632670 7 1 0 3.732465 0.743484 1.295496 8 1 0 1.927425 -1.242109 2.836967 9 6 0 -1.076217 0.610140 1.145929 10 1 0 -2.068569 0.167391 1.172830 11 1 0 -1.046717 1.489890 1.793386 12 1 0 -0.832900 0.942107 0.135536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.199603 0.000000 3 O 2.263745 1.374284 0.000000 4 C 2.720495 2.360437 1.382874 0.000000 5 C 4.035650 3.578554 2.349368 1.322364 0.000000 6 H 4.695846 4.438328 3.328702 2.078892 1.080524 7 H 4.662022 3.973701 2.610432 2.104790 1.082190 8 H 2.349147 2.483725 2.079631 1.081914 2.134869 9 C 2.413842 1.501017 2.365138 3.624108 4.676804 10 H 2.583364 2.129632 3.290068 4.459225 5.610666 11 H 3.062279 2.129989 2.701163 3.836276 4.773782 12 H 3.154637 2.137465 2.553212 3.931870 4.798243 6 7 8 9 10 6 H 0.000000 7 H 1.860440 0.000000 8 H 2.474071 3.094654 0.000000 9 C 5.636244 4.812855 3.913094 0.000000 10 H 6.521342 5.830860 4.552363 1.086974 0.000000 11 H 5.706671 4.862674 4.171139 1.092717 1.782772 12 H 5.836270 4.714606 4.437107 1.091009 1.789704 11 12 11 H 0.000000 12 H 1.759048 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2710575 2.2297609 1.8366031 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0308021103 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.006397 -0.024094 0.021251 Rot= 0.999971 0.007294 -0.001623 0.001674 Ang= 0.88 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.572578139 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000793594 0.001506703 0.004023585 2 6 0.001475986 -0.003699069 -0.005660745 3 8 -0.001493645 0.006260957 0.006236604 4 6 0.000588822 -0.004037409 -0.002928519 5 6 -0.000096442 0.000232205 -0.000327576 6 1 -0.000012636 -0.000033940 -0.000063113 7 1 0.000045040 0.000037776 0.000075592 8 1 -0.000029229 0.000327739 -0.000067860 9 6 0.000330107 -0.000429184 -0.001274107 10 1 0.000063802 -0.000051508 -0.000037973 11 1 0.000141411 -0.000243532 0.000093626 12 1 -0.000219621 0.000129262 -0.000069515 ------------------------------------------------------------------- Cartesian Forces: Max 0.006260957 RMS 0.002204318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006119345 RMS 0.001294678 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00077 0.00521 0.02579 0.03194 0.04004 Eigenvalues --- 0.04713 0.05352 0.05541 0.10256 0.10537 Eigenvalues --- 0.12526 0.12969 0.13569 0.14327 0.18995 Eigenvalues --- 0.20883 0.23103 0.25676 0.32715 0.33353 Eigenvalues --- 0.33593 0.34895 0.35027 0.35688 0.36043 Eigenvalues --- 0.36312 0.43132 0.61895 0.914431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02282974D-04 EMin= 7.66188101D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01743058 RMS(Int)= 0.00017559 Iteration 2 RMS(Cart)= 0.00029939 RMS(Int)= 0.00003285 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003285 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000525 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26692 0.00044 0.00000 0.00081 0.00081 2.26773 R2 2.59702 -0.00049 0.00000 -0.00296 -0.00296 2.59406 R3 2.83651 -0.00020 0.00000 0.00050 0.00050 2.83701 R4 2.61325 -0.00014 0.00000 0.00054 0.00054 2.61379 R5 2.49891 0.00005 0.00000 -0.00005 -0.00005 2.49886 R6 2.04452 -0.00027 0.00000 -0.00077 -0.00077 2.04375 R7 2.04189 -0.00003 0.00000 -0.00002 -0.00002 2.04187 R8 2.04504 -0.00001 0.00000 -0.00010 -0.00010 2.04495 R9 2.05408 -0.00004 0.00000 -0.00008 -0.00008 2.05401 R10 2.06494 -0.00014 0.00000 -0.00016 -0.00016 2.06477 R11 2.06171 0.00005 0.00000 -0.00020 -0.00020 2.06151 A1 2.14714 0.00131 0.00000 0.00416 0.00404 2.15118 A2 2.20523 -0.00043 0.00000 -0.00248 -0.00259 2.20264 A3 1.93049 -0.00086 0.00000 -0.00235 -0.00247 1.92802 A4 2.05539 0.00046 0.00000 0.00174 0.00174 2.05713 A5 2.10385 -0.00051 0.00000 -0.00250 -0.00250 2.10135 A6 1.99880 0.00017 0.00000 0.00023 0.00023 1.99903 A7 2.18050 0.00034 0.00000 0.00229 0.00229 2.18278 A8 2.08503 -0.00004 0.00000 0.00029 0.00029 2.08532 A9 2.12670 0.00009 0.00000 0.00007 0.00007 2.12677 A10 2.07145 -0.00004 0.00000 -0.00036 -0.00036 2.07110 A11 1.91488 -0.00011 0.00000 -0.00137 -0.00137 1.91351 A12 1.90944 -0.00043 0.00000 0.00003 0.00003 1.90947 A13 1.92155 0.00048 0.00000 0.00143 0.00143 1.92299 A14 1.91550 0.00015 0.00000 -0.00086 -0.00086 1.91464 A15 1.92886 -0.00013 0.00000 -0.00011 -0.00011 1.92876 A16 1.87313 0.00005 0.00000 0.00092 0.00092 1.87405 D1 -0.41888 0.00612 0.00000 0.00000 0.00000 -0.41888 D2 2.74883 0.00495 0.00000 0.02641 0.02649 2.77531 D3 -0.14486 -0.00057 0.00000 0.01073 0.01071 -0.13415 D4 1.95739 -0.00072 0.00000 0.00884 0.00882 1.96621 D5 -2.27135 -0.00064 0.00000 0.01083 0.01081 -2.26055 D6 2.96955 0.00068 0.00000 -0.01664 -0.01662 2.95292 D7 -1.21139 0.00052 0.00000 -0.01853 -0.01851 -1.22990 D8 0.84305 0.00060 0.00000 -0.01654 -0.01652 0.82653 D9 -3.09393 -0.00014 0.00000 -0.02281 -0.02282 -3.11674 D10 0.05552 -0.00017 0.00000 -0.02502 -0.02502 0.03050 D11 3.12398 0.00004 0.00000 0.00012 0.00012 3.12410 D12 -0.01764 0.00005 0.00000 0.00045 0.00045 -0.01719 D13 -0.02633 0.00007 0.00000 0.00255 0.00255 -0.02378 D14 3.11524 0.00008 0.00000 0.00288 0.00288 3.11812 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.044622 0.001800 NO RMS Displacement 0.017438 0.001200 NO Predicted change in Energy=-5.179560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.296076 -1.463562 2.099930 2 6 0 -0.062374 -0.383651 1.631692 3 8 0 1.209998 0.080514 1.408143 4 6 0 2.236696 -0.459070 2.161712 5 6 0 3.477511 -0.028766 2.007439 6 1 0 4.265595 -0.449233 2.615417 7 1 0 3.730847 0.737242 1.286275 8 1 0 1.929031 -1.234470 2.850011 9 6 0 -1.076824 0.609709 1.143874 10 1 0 -2.064452 0.155853 1.149418 11 1 0 -1.070330 1.485674 1.796931 12 1 0 -0.818081 0.949759 0.140135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200030 0.000000 3 O 2.265171 1.372717 0.000000 4 C 2.725391 2.360578 1.383158 0.000000 5 C 4.038211 3.577417 2.347917 1.322340 0.000000 6 H 4.701429 4.438843 3.327885 2.079032 1.080511 7 H 4.660653 3.970420 2.607839 2.104766 1.082139 8 H 2.359281 2.484731 2.079706 1.081507 2.135752 9 C 2.412895 1.501279 2.362083 3.627354 4.679248 10 H 2.579367 2.128842 3.285519 4.461249 5.611028 11 H 3.064191 2.130177 2.706570 3.853766 4.797989 12 H 3.152365 2.138648 2.544903 3.924695 4.785023 6 7 8 9 10 6 H 0.000000 7 H 1.860187 0.000000 8 H 2.476118 3.095070 0.000000 9 C 5.641652 4.811470 3.917533 0.000000 10 H 6.525701 5.825996 4.557732 1.086934 0.000000 11 H 5.734621 4.885920 4.183817 1.092629 1.782126 12 H 5.824771 4.695907 4.434062 1.090904 1.789519 11 12 11 H 0.000000 12 H 1.759490 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2921699 2.2280978 1.8346148 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0220989837 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000498 0.013648 0.008177 Rot= 0.999999 -0.001416 0.000074 -0.000063 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.572629915 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000046823 0.002290412 0.005225464 2 6 0.000255828 -0.004929396 -0.009254651 3 8 -0.000878454 0.005988410 0.007293224 4 6 0.000579260 -0.003330829 -0.003266013 5 6 0.000016698 0.000001399 -0.000000728 6 1 -0.000004169 -0.000002829 -0.000009385 7 1 0.000001461 0.000005322 0.000006772 8 1 0.000005891 0.000006560 0.000010204 9 6 -0.000010856 -0.000039078 -0.000013443 10 1 -0.000009329 0.000000635 0.000003705 11 1 0.000002262 0.000004594 0.000003294 12 1 -0.000005415 0.000004800 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009254651 RMS 0.002658790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006706820 RMS 0.001331711 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.18D-05 DEPred=-5.18D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 1.8155D+00 1.6767D-01 Trust test= 1.00D+00 RLast= 5.59D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00520 0.02575 0.03193 0.04017 Eigenvalues --- 0.04713 0.05346 0.05538 0.10261 0.10537 Eigenvalues --- 0.12527 0.12977 0.13567 0.14306 0.19010 Eigenvalues --- 0.20879 0.23143 0.25687 0.32738 0.33347 Eigenvalues --- 0.33585 0.34903 0.35027 0.35688 0.36041 Eigenvalues --- 0.36309 0.43108 0.61894 0.914761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.71015982D-08 EMin= 7.66667598D-04 Quartic linear search produced a step of 0.00619. Iteration 1 RMS(Cart)= 0.00132140 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26773 -0.00003 0.00000 -0.00003 -0.00002 2.26771 R2 2.59406 -0.00001 -0.00002 -0.00007 -0.00008 2.59397 R3 2.83701 -0.00000 0.00000 0.00002 0.00002 2.83703 R4 2.61379 -0.00004 0.00000 -0.00007 -0.00007 2.61372 R5 2.49886 0.00001 -0.00000 0.00003 0.00003 2.49889 R6 2.04375 0.00000 -0.00000 0.00000 -0.00000 2.04375 R7 2.04187 -0.00001 -0.00000 -0.00002 -0.00002 2.04185 R8 2.04495 -0.00000 -0.00000 -0.00000 -0.00000 2.04495 R9 2.05401 0.00001 -0.00000 0.00001 0.00001 2.05401 R10 2.06477 0.00001 -0.00000 0.00000 0.00000 2.06477 R11 2.06151 -0.00000 -0.00000 0.00004 0.00003 2.06155 A1 2.15118 -0.00005 0.00003 0.00019 0.00022 2.15140 A2 2.20264 0.00012 -0.00002 -0.00033 -0.00035 2.20230 A3 1.92802 0.00006 -0.00002 0.00013 0.00012 1.92814 A4 2.05713 -0.00005 0.00001 -0.00015 -0.00014 2.05699 A5 2.10135 -0.00000 -0.00002 0.00003 0.00001 2.10136 A6 1.99903 0.00001 0.00000 0.00007 0.00007 1.99910 A7 2.18278 -0.00001 0.00001 -0.00009 -0.00008 2.18270 A8 2.08532 -0.00000 0.00000 -0.00003 -0.00003 2.08529 A9 2.12677 0.00000 0.00000 0.00004 0.00004 2.12681 A10 2.07110 -0.00000 -0.00000 -0.00001 -0.00001 2.07109 A11 1.91351 0.00000 -0.00001 -0.00002 -0.00003 1.91348 A12 1.90947 -0.00001 0.00000 0.00014 0.00014 1.90962 A13 1.92299 0.00001 0.00001 -0.00004 -0.00003 1.92296 A14 1.91464 -0.00000 -0.00001 0.00014 0.00013 1.91477 A15 1.92876 -0.00000 -0.00000 -0.00010 -0.00010 1.92865 A16 1.87405 -0.00000 0.00001 -0.00011 -0.00011 1.87394 D1 -0.41888 0.00671 0.00000 0.00000 0.00000 -0.41888 D2 2.77531 0.00414 0.00016 0.00009 0.00026 2.77557 D3 -0.13415 -0.00132 0.00007 0.00273 0.00279 -0.13136 D4 1.96621 -0.00132 0.00005 0.00297 0.00302 1.96923 D5 -2.26055 -0.00133 0.00007 0.00289 0.00296 -2.25758 D6 2.95292 0.00133 -0.00010 0.00265 0.00255 2.95548 D7 -1.22990 0.00133 -0.00011 0.00289 0.00278 -1.22712 D8 0.82653 0.00132 -0.00010 0.00282 0.00272 0.82925 D9 -3.11674 -0.00000 -0.00014 0.00013 -0.00001 -3.11675 D10 0.03050 -0.00000 -0.00015 0.00010 -0.00006 0.03045 D11 3.12410 0.00001 0.00000 0.00020 0.00020 3.12430 D12 -0.01719 0.00001 0.00000 0.00019 0.00020 -0.01699 D13 -0.02378 0.00001 0.00002 0.00023 0.00025 -0.02353 D14 3.11812 0.00001 0.00002 0.00023 0.00025 3.11837 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-4.996627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.295977 -1.463800 2.098900 2 6 0 -0.062168 -0.383591 1.631432 3 8 0 1.210099 0.080920 1.408285 4 6 0 2.236683 -0.459110 2.161622 5 6 0 3.477513 -0.028629 2.007852 6 1 0 4.265521 -0.449621 2.615545 7 1 0 3.730939 0.738018 1.287399 8 1 0 1.929021 -1.234982 2.849389 9 6 0 -1.076886 0.609677 1.143953 10 1 0 -2.064728 0.156312 1.151659 11 1 0 -1.068849 1.486638 1.795654 12 1 0 -0.819626 0.948167 0.139287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200018 0.000000 3 O 2.265253 1.372672 0.000000 4 C 2.725381 2.360407 1.383121 0.000000 5 C 4.038222 3.577295 2.347903 1.322354 0.000000 6 H 4.701356 4.438664 3.327846 2.079019 1.080501 7 H 4.660750 3.970394 2.607878 2.104800 1.082139 8 H 2.359281 2.484576 2.079717 1.081507 2.135720 9 C 2.412686 1.501290 2.362151 3.627354 4.679349 10 H 2.578859 2.128832 3.285732 4.461043 5.611035 11 H 3.065024 2.130289 2.705494 3.853103 4.796923 12 H 3.151488 2.138649 2.546028 3.925721 4.786551 6 7 8 9 10 6 H 0.000000 7 H 1.860172 0.000000 8 H 2.476027 3.095069 0.000000 9 C 5.641721 4.811676 3.917493 0.000000 10 H 6.525502 5.826368 4.557194 1.086937 0.000000 11 H 5.733831 4.884333 4.183873 1.092629 1.782210 12 H 5.826181 4.697867 4.434619 1.090923 1.789473 11 12 11 H 0.000000 12 H 1.759436 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2934914 2.2280507 1.8346156 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0239880760 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000405 0.001162 -0.000239 Rot= 1.000000 -0.000189 0.000055 -0.000045 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.572629968 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000098333 0.002252996 0.005253133 2 6 0.000158345 -0.004896014 -0.009300835 3 8 -0.000896161 0.005968174 0.007310314 4 6 0.000638251 -0.003324665 -0.003259728 5 6 0.000001115 -0.000000985 -0.000000354 6 1 0.000000717 0.000000169 -0.000000367 7 1 0.000000342 0.000000201 0.000000768 8 1 0.000000395 0.000002397 0.000002107 9 6 0.000000102 -0.000002747 -0.000006083 10 1 -0.000000664 -0.000000002 -0.000000100 11 1 -0.000000395 0.000000077 0.000000676 12 1 -0.000000379 0.000000399 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.009300835 RMS 0.002662143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006712445 RMS 0.001332603 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.30D-08 DEPred=-5.00D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.92D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00071 0.00520 0.02571 0.03194 0.04017 Eigenvalues --- 0.04720 0.05340 0.05538 0.10255 0.10540 Eigenvalues --- 0.12546 0.13000 0.13527 0.14294 0.19073 Eigenvalues --- 0.20893 0.23148 0.25747 0.32796 0.33407 Eigenvalues --- 0.33670 0.34947 0.35055 0.35687 0.36044 Eigenvalues --- 0.36328 0.43120 0.61875 0.914741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.40459075D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91085 0.08915 Iteration 1 RMS(Cart)= 0.00042379 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26771 -0.00000 0.00000 -0.00000 0.00000 2.26771 R2 2.59397 -0.00000 0.00001 -0.00001 -0.00001 2.59397 R3 2.83703 0.00000 -0.00000 0.00001 0.00001 2.83703 R4 2.61372 -0.00000 0.00001 -0.00001 -0.00001 2.61371 R5 2.49889 0.00000 -0.00000 0.00001 0.00000 2.49889 R6 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R7 2.04185 0.00000 0.00000 -0.00000 0.00000 2.04185 R8 2.04495 -0.00000 0.00000 -0.00000 -0.00000 2.04495 R9 2.05401 0.00000 -0.00000 0.00000 0.00000 2.05402 R10 2.06477 0.00000 -0.00000 0.00000 0.00000 2.06477 R11 2.06155 -0.00000 -0.00000 -0.00000 -0.00001 2.06154 A1 2.15140 -0.00010 -0.00002 0.00001 -0.00001 2.15139 A2 2.20230 0.00020 0.00003 -0.00004 -0.00001 2.20228 A3 1.92814 0.00004 -0.00001 0.00002 0.00001 1.92815 A4 2.05699 -0.00000 0.00001 -0.00002 -0.00001 2.05698 A5 2.10136 0.00000 -0.00000 0.00001 0.00001 2.10138 A6 1.99910 0.00000 -0.00001 0.00001 0.00001 1.99911 A7 2.18270 -0.00000 0.00001 -0.00003 -0.00002 2.18268 A8 2.08529 0.00000 0.00000 0.00000 0.00001 2.08530 A9 2.12681 0.00000 -0.00000 0.00000 0.00000 2.12681 A10 2.07109 -0.00000 0.00000 -0.00001 -0.00001 2.07108 A11 1.91348 0.00000 0.00000 -0.00001 -0.00000 1.91348 A12 1.90962 -0.00000 -0.00001 0.00001 -0.00000 1.90962 A13 1.92296 0.00000 0.00000 0.00001 0.00001 1.92297 A14 1.91477 -0.00000 -0.00001 -0.00001 -0.00003 1.91474 A15 1.92865 -0.00000 0.00001 0.00000 0.00001 1.92867 A16 1.87394 -0.00000 0.00001 -0.00000 0.00001 1.87395 D1 -0.41888 0.00671 -0.00000 0.00000 0.00000 -0.41888 D2 2.77557 0.00414 -0.00002 0.00013 0.00010 2.77567 D3 -0.13136 -0.00133 -0.00025 0.00006 -0.00019 -0.13155 D4 1.96923 -0.00133 -0.00027 0.00005 -0.00022 1.96901 D5 -2.25758 -0.00133 -0.00026 0.00005 -0.00021 -2.25779 D6 2.95548 0.00133 -0.00023 -0.00006 -0.00029 2.95518 D7 -1.22712 0.00133 -0.00025 -0.00008 -0.00033 -1.22745 D8 0.82925 0.00133 -0.00024 -0.00007 -0.00031 0.82894 D9 -3.11675 -0.00000 0.00000 -0.00065 -0.00064 -3.11740 D10 0.03045 -0.00000 0.00000 -0.00071 -0.00071 0.02974 D11 3.12430 -0.00000 -0.00002 -0.00005 -0.00007 3.12423 D12 -0.01699 -0.00000 -0.00002 -0.00003 -0.00005 -0.01704 D13 -0.02353 0.00000 -0.00002 0.00002 0.00000 -0.02353 D14 3.11837 0.00000 -0.00002 0.00004 0.00002 3.11839 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.696886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3727 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5013 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0815 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0821 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0909 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.266 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.1822 -DE/DX = 0.0002 ! ! A3 A(3,2,9) 110.4741 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8569 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.3993 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5401 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.0597 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4785 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.857 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6645 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.6343 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4129 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.1773 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.7082 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.5036 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.369 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -24.0 -DE/DX = 0.0067 ! ! D2 D(9,2,3,4) 159.0284 -DE/DX = 0.0041 ! ! D3 D(1,2,9,10) -7.5264 -DE/DX = -0.0013 ! ! D4 D(1,2,9,11) 112.8286 -DE/DX = -0.0013 ! ! D5 D(1,2,9,12) -129.35 -DE/DX = -0.0013 ! ! D6 D(3,2,9,10) 169.3363 -DE/DX = 0.0013 ! ! D7 D(3,2,9,11) -70.3088 -DE/DX = 0.0013 ! ! D8 D(3,2,9,12) 47.5126 -DE/DX = 0.0013 ! ! D9 D(2,3,4,5) -178.5768 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 1.7446 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.009 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.9735 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.3482 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.6693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02408602 RMS(Int)= 0.01010736 Iteration 2 RMS(Cart)= 0.00055029 RMS(Int)= 0.01010047 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.01010047 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01010047 Iteration 1 RMS(Cart)= 0.00916775 RMS(Int)= 0.00385491 Iteration 2 RMS(Cart)= 0.00349713 RMS(Int)= 0.00428568 Iteration 3 RMS(Cart)= 0.00133472 RMS(Int)= 0.00464282 Iteration 4 RMS(Cart)= 0.00050952 RMS(Int)= 0.00480030 Iteration 5 RMS(Cart)= 0.00019452 RMS(Int)= 0.00486312 Iteration 6 RMS(Cart)= 0.00007427 RMS(Int)= 0.00488748 Iteration 7 RMS(Cart)= 0.00002835 RMS(Int)= 0.00489683 Iteration 8 RMS(Cart)= 0.00001083 RMS(Int)= 0.00490041 Iteration 9 RMS(Cart)= 0.00000413 RMS(Int)= 0.00490178 Iteration 10 RMS(Cart)= 0.00000158 RMS(Int)= 0.00490230 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00490250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.289798 -1.432291 2.153752 2 6 0 -0.062282 -0.369968 1.643957 3 8 0 1.207660 0.107648 1.435692 4 6 0 2.240508 -0.468646 2.152838 5 6 0 3.479694 -0.029135 2.011814 6 1 0 4.272729 -0.479418 2.591412 7 1 0 3.726855 0.773586 1.329349 8 1 0 1.938892 -1.278984 2.802616 9 6 0 -1.081638 0.606723 1.133152 10 1 0 -2.067065 0.148361 1.149840 11 1 0 -1.079132 1.498085 1.765097 12 1 0 -0.824881 0.924039 0.121457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200077 0.000000 3 O 2.264818 1.372678 0.000000 4 C 2.707593 2.360411 1.383180 0.000000 5 C 4.024682 3.577301 2.347928 1.322362 0.000000 6 H 4.681470 4.438690 3.327910 2.079035 1.080552 7 H 4.656075 3.970422 2.607896 2.104876 1.082224 8 H 2.326282 2.484653 2.079888 1.081588 2.135781 9 C 2.413755 1.501311 2.362518 3.637696 4.688509 10 H 2.581662 2.128843 3.287430 4.465634 5.616142 11 H 3.059608 2.130324 2.696524 3.877935 4.814163 12 H 3.157345 2.138695 2.554394 3.932262 4.797015 6 7 8 9 10 6 H 0.000000 7 H 1.860323 0.000000 8 H 2.476026 3.095217 0.000000 9 C 5.654686 4.815386 3.932761 0.000000 10 H 6.531862 5.830321 4.562530 1.086941 0.000000 11 H 5.765044 4.879783 4.230488 1.092651 1.782220 12 H 5.835751 4.711680 4.436256 1.090935 1.789489 11 12 11 H 0.000000 12 H 1.759467 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3434593 2.2306410 1.8323228 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0847985062 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.33D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.007929 -0.025783 0.022148 Rot= 0.999970 0.007422 -0.001643 0.001748 Ang= 0.89 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.573586154 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000772092 0.001111863 0.002777079 2 6 0.001239495 -0.002548133 -0.003675558 3 8 -0.001138073 0.004436283 0.004849445 4 6 0.000444167 -0.002967309 -0.002446298 5 6 -0.000075551 0.000220873 -0.000267512 6 1 -0.000006894 -0.000055383 -0.000092535 7 1 0.000031602 0.000054997 0.000105757 8 1 -0.000014753 0.000316351 -0.000019016 9 6 0.000308484 -0.000432587 -0.001235636 10 1 0.000051606 -0.000037442 -0.000022461 11 1 0.000143712 -0.000222202 0.000098270 12 1 -0.000211704 0.000122688 -0.000071536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849445 RMS 0.001605330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004582104 RMS 0.000994855 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00071 0.00520 0.02571 0.03193 0.04018 Eigenvalues --- 0.04720 0.05340 0.05538 0.10255 0.10540 Eigenvalues --- 0.12547 0.12996 0.13528 0.14295 0.19059 Eigenvalues --- 0.20893 0.23147 0.25751 0.32799 0.33412 Eigenvalues --- 0.33689 0.34949 0.35057 0.35687 0.36044 Eigenvalues --- 0.36341 0.43123 0.61875 0.914741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.91347184D-05 EMin= 7.10979950D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01249573 RMS(Int)= 0.00011066 Iteration 2 RMS(Cart)= 0.00022918 RMS(Int)= 0.00003087 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003087 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000403 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26782 0.00034 0.00000 0.00060 0.00060 2.26842 R2 2.59398 -0.00033 0.00000 -0.00217 -0.00217 2.59182 R3 2.83707 -0.00015 0.00000 0.00049 0.00049 2.83756 R4 2.61383 -0.00011 0.00000 0.00025 0.00025 2.61408 R5 2.49890 0.00005 0.00000 0.00004 0.00004 2.49895 R6 2.04390 -0.00024 0.00000 -0.00070 -0.00070 2.04321 R7 2.04195 -0.00003 0.00000 -0.00002 -0.00002 2.04193 R8 2.04511 -0.00002 0.00000 -0.00011 -0.00011 2.04499 R9 2.05402 -0.00003 0.00000 -0.00006 -0.00006 2.05396 R10 2.06481 -0.00012 0.00000 -0.00022 -0.00022 2.06459 R11 2.06157 0.00005 0.00000 -0.00010 -0.00010 2.06147 A1 2.15059 0.00112 0.00000 0.00342 0.00331 2.15390 A2 2.20395 -0.00038 0.00000 -0.00172 -0.00183 2.20212 A3 1.92856 -0.00073 0.00000 -0.00203 -0.00214 1.92642 A4 2.05692 0.00053 0.00000 0.00187 0.00187 2.05879 A5 2.10131 -0.00045 0.00000 -0.00216 -0.00216 2.09915 A6 1.99918 0.00016 0.00000 0.00042 0.00042 1.99960 A7 2.18267 0.00028 0.00000 0.00175 0.00175 2.18442 A8 2.08524 -0.00004 0.00000 0.00030 0.00030 2.08553 A9 2.12680 0.00007 0.00000 0.00012 0.00012 2.12692 A10 2.07115 -0.00004 0.00000 -0.00042 -0.00042 2.07073 A11 1.91346 -0.00009 0.00000 -0.00124 -0.00124 1.91223 A12 1.90962 -0.00042 0.00000 0.00049 0.00049 1.91011 A13 1.92298 0.00046 0.00000 0.00083 0.00083 1.92381 A14 1.91475 0.00013 0.00000 -0.00027 -0.00027 1.91448 A15 1.92866 -0.00012 0.00000 -0.00046 -0.00046 1.92820 A16 1.87395 0.00004 0.00000 0.00069 0.00069 1.87464 D1 -0.31416 0.00458 0.00000 0.00000 0.00000 -0.31416 D2 2.84028 0.00394 0.00000 0.02595 0.02601 2.86629 D3 -0.15231 -0.00028 0.00000 0.02132 0.02130 -0.13101 D4 1.94824 -0.00043 0.00000 0.02053 0.02051 1.96876 D5 -2.27855 -0.00036 0.00000 0.02216 0.02214 -2.25640 D6 2.97594 0.00041 0.00000 -0.00556 -0.00554 2.97040 D7 -1.20668 0.00025 0.00000 -0.00635 -0.00633 -1.21302 D8 0.84971 0.00032 0.00000 -0.00472 -0.00470 0.84501 D9 -3.11740 -0.00011 0.00000 -0.01552 -0.01552 -3.13292 D10 0.02974 -0.00013 0.00000 -0.01765 -0.01765 0.01210 D11 3.12423 0.00008 0.00000 0.00204 0.00204 3.12627 D12 -0.01704 0.00008 0.00000 0.00219 0.00219 -0.01485 D13 -0.02353 0.00010 0.00000 0.00440 0.00440 -0.01913 D14 3.11839 0.00011 0.00000 0.00454 0.00454 3.12293 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.037127 0.001800 NO RMS Displacement 0.012511 0.001200 NO Predicted change in Energy=-4.498391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.292581 -1.434659 2.148122 2 6 0 -0.063172 -0.363620 1.657008 3 8 0 1.204810 0.118715 1.455338 4 6 0 2.241269 -0.467333 2.159509 5 6 0 3.480565 -0.031734 2.007513 6 1 0 4.278538 -0.489249 2.574510 7 1 0 3.723268 0.775052 1.328343 8 1 0 1.941582 -1.278207 2.808896 9 6 0 -1.081405 0.606712 1.131300 10 1 0 -2.064063 0.142267 1.137836 11 1 0 -1.091980 1.499477 1.760973 12 1 0 -0.815290 0.922580 0.121628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200395 0.000000 3 O 2.266076 1.371530 0.000000 4 C 2.712241 2.360871 1.383313 0.000000 5 C 4.027978 3.576461 2.346613 1.322385 0.000000 6 H 4.687296 4.439374 3.327157 2.079224 1.080540 7 H 4.656384 3.967584 2.605674 2.104917 1.082164 8 H 2.335077 2.486434 2.079986 1.081218 2.136441 9 C 2.413165 1.501570 2.360068 3.640185 4.689023 10 H 2.577891 2.128152 3.284341 4.466690 5.615115 11 H 3.065629 2.130818 2.697251 3.890723 4.828412 12 H 3.152218 2.139482 2.550644 3.927769 4.787656 6 7 8 9 10 6 H 0.000000 7 H 1.860031 0.000000 8 H 2.477651 3.095531 0.000000 9 C 5.658001 4.811658 3.937727 0.000000 10 H 6.533869 5.824939 4.566769 1.086908 0.000000 11 H 5.784405 4.888617 4.244545 1.092533 1.781927 12 H 5.827262 4.698557 4.434548 1.090884 1.789135 11 12 11 H 0.000000 12 H 1.759779 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3525326 2.2296665 1.8307153 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0713939855 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.34D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000510 0.012942 0.007610 Rot= 0.999999 -0.001475 0.000150 -0.000091 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.573630709 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000109726 0.001874658 0.003921799 2 6 0.000411098 -0.003855400 -0.007083661 3 8 -0.000735734 0.004351402 0.005777058 4 6 0.000473322 -0.002321892 -0.002624323 5 6 0.000001148 -0.000002447 -0.000001560 6 1 -0.000012786 -0.000006210 -0.000004504 7 1 -0.000004992 0.000003215 -0.000003521 8 1 -0.000010477 -0.000014321 0.000000614 9 6 -0.000020693 -0.000041924 0.000020151 10 1 -0.000000227 0.000001968 0.000003586 11 1 0.000005193 0.000005944 -0.000001290 12 1 0.000003876 0.000005006 -0.000004350 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083661 RMS 0.002037661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005094067 RMS 0.001011360 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-05 DEPred=-4.50D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 1.8155D+00 1.5804D-01 Trust test= 9.90D-01 RLast= 5.27D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00520 0.02573 0.03194 0.04057 Eigenvalues --- 0.04723 0.05340 0.05533 0.10254 0.10538 Eigenvalues --- 0.12545 0.12994 0.13528 0.14292 0.19070 Eigenvalues --- 0.20889 0.23215 0.25751 0.32775 0.33405 Eigenvalues --- 0.33673 0.34946 0.35051 0.35687 0.36043 Eigenvalues --- 0.36353 0.43114 0.61877 0.915181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.74430080D-08 EMin= 7.09956371D-04 Quartic linear search produced a step of -0.00453. Iteration 1 RMS(Cart)= 0.00086885 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26842 -0.00005 -0.00000 -0.00003 -0.00004 2.26838 R2 2.59182 -0.00002 0.00001 -0.00011 -0.00010 2.59171 R3 2.83756 -0.00002 -0.00000 -0.00003 -0.00003 2.83752 R4 2.61408 -0.00001 -0.00000 0.00002 0.00002 2.61410 R5 2.49895 -0.00002 -0.00000 -0.00003 -0.00003 2.49892 R6 2.04321 0.00001 0.00000 0.00003 0.00004 2.04324 R7 2.04193 -0.00001 0.00000 -0.00003 -0.00003 2.04190 R8 2.04499 0.00000 0.00000 0.00001 0.00001 2.04500 R9 2.05396 -0.00000 0.00000 -0.00002 -0.00002 2.05394 R10 2.06459 0.00000 0.00000 0.00000 0.00001 2.06459 R11 2.06147 0.00001 0.00000 0.00005 0.00005 2.06153 A1 2.15390 -0.00001 -0.00002 0.00023 0.00021 2.15412 A2 2.20212 0.00004 0.00001 -0.00032 -0.00031 2.20181 A3 1.92642 0.00004 0.00001 0.00009 0.00010 1.92653 A4 2.05879 -0.00005 -0.00001 -0.00018 -0.00019 2.05860 A5 2.09915 -0.00000 0.00001 -0.00002 -0.00001 2.09914 A6 1.99960 -0.00001 -0.00000 -0.00006 -0.00006 1.99954 A7 2.18442 0.00001 -0.00001 0.00008 0.00007 2.18449 A8 2.08553 -0.00001 -0.00000 -0.00008 -0.00008 2.08546 A9 2.12692 -0.00000 -0.00000 -0.00002 -0.00002 2.12691 A10 2.07073 0.00001 0.00000 0.00009 0.00010 2.07082 A11 1.91223 0.00000 0.00001 0.00000 0.00001 1.91223 A12 1.91011 -0.00000 -0.00000 0.00007 0.00006 1.91017 A13 1.92381 -0.00000 -0.00000 -0.00003 -0.00003 1.92378 A14 1.91448 0.00000 0.00000 0.00014 0.00014 1.91462 A15 1.92820 0.00000 0.00000 -0.00004 -0.00004 1.92816 A16 1.87464 -0.00000 -0.00000 -0.00013 -0.00013 1.87450 D1 -0.31416 0.00509 -0.00000 0.00000 0.00000 -0.31416 D2 2.86629 0.00313 -0.00012 0.00001 -0.00011 2.86618 D3 -0.13101 -0.00101 -0.00010 0.00168 0.00158 -0.12943 D4 1.96876 -0.00101 -0.00009 0.00189 0.00180 1.97055 D5 -2.25640 -0.00102 -0.00010 0.00175 0.00165 -2.25475 D6 2.97040 0.00102 0.00003 0.00169 0.00171 2.97211 D7 -1.21302 0.00102 0.00003 0.00190 0.00192 -1.21109 D8 0.84501 0.00101 0.00002 0.00176 0.00178 0.84679 D9 -3.13292 -0.00001 0.00007 -0.00015 -0.00008 -3.13300 D10 0.01210 0.00000 0.00008 0.00015 0.00023 0.01232 D11 3.12627 0.00001 -0.00001 0.00023 0.00022 3.12649 D12 -0.01485 0.00001 -0.00001 0.00015 0.00014 -0.01472 D13 -0.01913 -0.00000 -0.00002 -0.00010 -0.00012 -0.01925 D14 3.12293 -0.00001 -0.00002 -0.00018 -0.00020 3.12273 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002891 0.001800 NO RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-5.082626D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.292464 -1.434789 2.147452 2 6 0 -0.062959 -0.363623 1.656706 3 8 0 1.204903 0.118980 1.455296 4 6 0 2.241249 -0.467255 2.159499 5 6 0 3.480551 -0.031610 2.007825 6 1 0 4.278398 -0.489447 2.574714 7 1 0 3.723324 0.775444 1.328991 8 1 0 1.941424 -1.278500 2.808390 9 6 0 -1.081429 0.606645 1.131388 10 1 0 -2.064234 0.142554 1.139366 11 1 0 -1.090898 1.500018 1.760222 12 1 0 -0.816324 0.921582 0.121129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200375 0.000000 3 O 2.266139 1.371476 0.000000 4 C 2.712189 2.360703 1.383325 0.000000 5 C 4.027909 3.576309 2.346603 1.322370 0.000000 6 H 4.687110 4.439139 3.327109 2.079152 1.080526 7 H 4.656346 3.967470 2.605637 2.104897 1.082169 8 H 2.334849 2.486147 2.079970 1.081237 2.136481 9 C 2.412945 1.501552 2.360095 3.640118 4.689049 10 H 2.577482 2.128134 3.284452 4.466511 5.615087 11 H 3.066029 2.130852 2.696469 3.890088 4.827561 12 H 3.151650 2.139465 2.551378 3.928431 4.788668 6 7 8 9 10 6 H 0.000000 7 H 1.860075 0.000000 8 H 2.477631 3.095557 0.000000 9 C 5.657946 4.811777 3.937480 0.000000 10 H 6.533653 5.825147 4.566216 1.086899 0.000000 11 H 5.783659 4.887505 4.244266 1.092537 1.782008 12 H 5.828145 4.699861 4.434739 1.090912 1.789126 11 12 11 H 0.000000 12 H 1.759717 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3537141 2.2296906 1.8307792 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0750208140 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.34D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000324 0.000724 -0.000218 Rot= 1.000000 -0.000117 0.000040 -0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.573630761 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000065983 0.001819789 0.003940834 2 6 0.000321920 -0.003803151 -0.007091066 3 8 -0.000727143 0.004326928 0.005797405 4 6 0.000472829 -0.002343904 -0.002644231 5 6 0.000002381 0.000000935 -0.000002440 6 1 0.000000355 -0.000000829 0.000000594 7 1 -0.000000891 -0.000000165 0.000001278 8 1 -0.000001347 0.000001464 0.000000466 9 6 -0.000001542 -0.000000270 -0.000004686 10 1 -0.000000451 0.000000893 0.000001639 11 1 -0.000000129 -0.000000329 -0.000000598 12 1 0.000000001 -0.000001361 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091066 RMS 0.002036250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093221 RMS 0.001010953 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.17D-08 DEPred=-5.08D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.33D-03 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00068 0.00520 0.02574 0.03195 0.04059 Eigenvalues --- 0.04738 0.05339 0.05540 0.10239 0.10516 Eigenvalues --- 0.12547 0.12934 0.13544 0.14288 0.19007 Eigenvalues --- 0.20905 0.23107 0.25847 0.32942 0.33450 Eigenvalues --- 0.33895 0.34970 0.35156 0.35693 0.36060 Eigenvalues --- 0.36345 0.43292 0.62004 0.915611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.26465292D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.81592 -0.81592 Iteration 1 RMS(Cart)= 0.00060299 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26838 -0.00000 -0.00003 0.00003 -0.00000 2.26838 R2 2.59171 0.00000 -0.00008 0.00008 -0.00001 2.59171 R3 2.83752 0.00000 -0.00003 0.00004 0.00001 2.83753 R4 2.61410 0.00000 0.00002 -0.00002 -0.00000 2.61410 R5 2.49892 0.00000 -0.00002 0.00003 0.00001 2.49892 R6 2.04324 -0.00000 0.00003 -0.00003 -0.00000 2.04324 R7 2.04190 0.00000 -0.00002 0.00002 0.00000 2.04190 R8 2.04500 -0.00000 0.00001 -0.00001 -0.00000 2.04500 R9 2.05394 0.00000 -0.00001 0.00001 -0.00000 2.05394 R10 2.06459 -0.00000 0.00000 -0.00002 -0.00002 2.06458 R11 2.06153 -0.00000 0.00004 -0.00003 0.00001 2.06154 A1 2.15412 -0.00006 0.00017 -0.00017 0.00000 2.15412 A2 2.20181 0.00011 -0.00025 0.00024 -0.00002 2.20180 A3 1.92653 0.00002 0.00008 -0.00008 0.00001 1.92654 A4 2.05860 0.00000 -0.00015 0.00015 -0.00000 2.05860 A5 2.09914 0.00000 -0.00001 0.00002 0.00001 2.09915 A6 1.99954 -0.00000 -0.00005 0.00004 -0.00001 1.99954 A7 2.18449 0.00000 0.00006 -0.00006 -0.00000 2.18449 A8 2.08546 -0.00000 -0.00006 0.00006 -0.00001 2.08545 A9 2.12691 -0.00000 -0.00002 0.00001 -0.00000 2.12690 A10 2.07082 0.00000 0.00008 -0.00007 0.00001 2.07083 A11 1.91223 0.00000 0.00001 -0.00001 -0.00001 1.91223 A12 1.91017 0.00000 0.00005 0.00005 0.00010 1.91027 A13 1.92378 -0.00000 -0.00003 -0.00007 -0.00010 1.92368 A14 1.91462 -0.00000 0.00011 -0.00004 0.00008 1.91469 A15 1.92816 0.00000 -0.00003 -0.00003 -0.00006 1.92810 A16 1.87450 0.00000 -0.00011 0.00009 -0.00001 1.87449 D1 -0.31416 0.00509 0.00000 0.00000 0.00000 -0.31416 D2 2.86618 0.00314 -0.00009 0.00025 0.00016 2.86634 D3 -0.12943 -0.00101 0.00129 0.00016 0.00145 -0.12798 D4 1.97055 -0.00101 0.00147 0.00014 0.00160 1.97216 D5 -2.25475 -0.00101 0.00135 0.00024 0.00159 -2.25316 D6 2.97211 0.00101 0.00140 -0.00011 0.00129 2.97340 D7 -1.21109 0.00101 0.00157 -0.00013 0.00144 -1.20965 D8 0.84679 0.00101 0.00145 -0.00002 0.00143 0.84822 D9 -3.13300 -0.00000 -0.00006 -0.00021 -0.00027 -3.13327 D10 0.01232 -0.00000 0.00018 -0.00048 -0.00029 0.01203 D11 3.12649 0.00000 0.00018 -0.00019 -0.00001 3.12648 D12 -0.01472 0.00000 0.00011 -0.00010 0.00001 -0.01470 D13 -0.01925 0.00000 -0.00010 0.00011 0.00001 -0.01924 D14 3.12273 0.00000 -0.00017 0.00020 0.00004 3.12277 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.391654D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2004 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3715 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5016 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3833 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0812 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0909 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.4217 -DE/DX = -0.0001 ! ! A2 A(1,2,9) 126.1547 -DE/DX = 0.0001 ! ! A3 A(3,2,9) 110.3819 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.9491 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.2721 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5653 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.1621 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4878 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8627 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6495 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.5629 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.4447 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.2246 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.6995 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4753 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4012 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -18.0 -DE/DX = 0.0051 ! ! D2 D(9,2,3,4) 164.2199 -DE/DX = 0.0031 ! ! D3 D(1,2,9,10) -7.4156 -DE/DX = -0.001 ! ! D4 D(1,2,9,11) 112.9043 -DE/DX = -0.001 ! ! D5 D(1,2,9,12) -129.1878 -DE/DX = -0.001 ! ! D6 D(3,2,9,10) 170.2896 -DE/DX = 0.001 ! ! D7 D(3,2,9,11) -69.3904 -DE/DX = 0.001 ! ! D8 D(3,2,9,12) 48.5174 -DE/DX = 0.001 ! ! D9 D(2,3,4,5) -179.5076 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.706 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.1346 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.8433 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -1.103 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 178.9191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02393445 RMS(Int)= 0.01010307 Iteration 2 RMS(Cart)= 0.00055610 RMS(Int)= 0.01009614 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.01009614 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01009614 Iteration 1 RMS(Cart)= 0.00910584 RMS(Int)= 0.00384889 Iteration 2 RMS(Cart)= 0.00347004 RMS(Int)= 0.00427877 Iteration 3 RMS(Cart)= 0.00132274 RMS(Int)= 0.00463468 Iteration 4 RMS(Cart)= 0.00050427 RMS(Int)= 0.00479138 Iteration 5 RMS(Cart)= 0.00019225 RMS(Int)= 0.00485380 Iteration 6 RMS(Cart)= 0.00007330 RMS(Int)= 0.00487797 Iteration 7 RMS(Cart)= 0.00002795 RMS(Int)= 0.00488723 Iteration 8 RMS(Cart)= 0.00001065 RMS(Int)= 0.00489078 Iteration 9 RMS(Cart)= 0.00000406 RMS(Int)= 0.00489213 Iteration 10 RMS(Cart)= 0.00000155 RMS(Int)= 0.00489264 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00489284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.290323 -1.403547 2.201710 2 6 0 -0.063555 -0.351466 1.669981 3 8 0 1.201986 0.143486 1.484537 4 6 0 2.244476 -0.476375 2.149926 5 6 0 3.481954 -0.031147 2.011700 6 1 0 4.284717 -0.516142 2.548353 7 1 0 3.718406 0.810347 1.373538 8 1 0 1.950746 -1.320597 2.758416 9 6 0 -1.084459 0.603119 1.121118 10 1 0 -2.065737 0.136058 1.138410 11 1 0 -1.097744 1.510773 1.729103 12 1 0 -0.818927 0.895490 0.104186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200431 0.000000 3 O 2.265974 1.371481 0.000000 4 C 2.699544 2.360711 1.383385 0.000000 5 C 4.018665 3.576312 2.346625 1.322379 0.000000 6 H 4.673184 4.439158 3.327167 2.079161 1.080577 7 H 4.653720 3.967483 2.605647 2.104971 1.082253 8 H 2.310670 2.486225 2.080132 1.081318 2.136555 9 C 2.413511 1.501575 2.360332 3.647679 4.695482 10 H 2.579358 2.128141 3.286012 4.469472 5.618494 11 H 3.060808 2.130956 2.686642 3.911046 4.840559 12 H 3.156676 2.139439 2.560268 3.930840 4.795294 6 7 8 9 10 6 H 0.000000 7 H 1.860234 0.000000 8 H 2.477639 3.095712 0.000000 9 C 5.667256 4.813956 3.948911 0.000000 10 H 6.537704 5.828059 4.569290 1.086900 0.000000 11 H 5.809513 4.879788 4.285958 1.092546 1.782069 12 H 5.832138 4.712313 4.430245 1.090935 1.789104 11 12 11 H 0.000000 12 H 1.759735 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3911409 2.2315433 1.8289477 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1178827895 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.18D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.009334 -0.027219 0.022832 Rot= 0.999969 0.007470 -0.001635 0.001798 Ang= 0.90 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574309410 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000595314 0.000601732 0.001468249 2 6 0.000836881 -0.001216964 -0.001479484 3 8 -0.000752577 0.002635952 0.003150809 4 6 0.000299579 -0.001938459 -0.001792840 5 6 -0.000052627 0.000188240 -0.000196687 6 1 -0.000003375 -0.000068257 -0.000120334 7 1 0.000015704 0.000063188 0.000136515 8 1 -0.000009633 0.000287096 0.000031771 9 6 0.000279293 -0.000449634 -0.001218030 10 1 0.000038270 -0.000023571 -0.000008874 11 1 0.000148866 -0.000201483 0.000102578 12 1 -0.000205067 0.000122161 -0.000073672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150809 RMS 0.000969684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002932091 RMS 0.000681128 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00068 0.00520 0.02574 0.03195 0.04061 Eigenvalues --- 0.04739 0.05339 0.05540 0.10239 0.10516 Eigenvalues --- 0.12547 0.12931 0.13546 0.14289 0.18992 Eigenvalues --- 0.20905 0.23108 0.25849 0.32942 0.33451 Eigenvalues --- 0.33916 0.34971 0.35164 0.35693 0.36060 Eigenvalues --- 0.36356 0.43294 0.62004 0.915601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.94347197D-05 EMin= 6.82115882D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01137259 RMS(Int)= 0.00010178 Iteration 2 RMS(Cart)= 0.00019153 RMS(Int)= 0.00002912 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002912 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26849 0.00024 0.00000 0.00039 0.00039 2.26887 R2 2.59172 -0.00021 0.00000 -0.00151 -0.00151 2.59021 R3 2.83757 -0.00009 0.00000 0.00038 0.00038 2.83795 R4 2.61422 -0.00009 0.00000 0.00015 0.00015 2.61437 R5 2.49893 0.00004 0.00000 0.00002 0.00002 2.49896 R6 2.04339 -0.00020 0.00000 -0.00054 -0.00054 2.04285 R7 2.04199 -0.00003 0.00000 -0.00006 -0.00006 2.04194 R8 2.04516 -0.00003 0.00000 -0.00011 -0.00011 2.04505 R9 2.05394 -0.00002 0.00000 -0.00008 -0.00008 2.05387 R10 2.06461 -0.00011 0.00000 -0.00025 -0.00025 2.06436 R11 2.06157 0.00005 0.00000 0.00004 0.00004 2.06161 A1 2.15376 0.00082 0.00000 0.00263 0.00253 2.15628 A2 2.20264 -0.00027 0.00000 -0.00104 -0.00115 2.20149 A3 1.92679 -0.00055 0.00000 -0.00156 -0.00166 1.92513 A4 2.05853 0.00049 0.00000 0.00146 0.00146 2.05999 A5 2.09909 -0.00034 0.00000 -0.00174 -0.00174 2.09735 A6 1.99961 0.00013 0.00000 0.00037 0.00037 1.99998 A7 2.18448 0.00021 0.00000 0.00137 0.00137 2.18586 A8 2.08539 -0.00003 0.00000 0.00022 0.00022 2.08561 A9 2.12690 0.00006 0.00000 0.00011 0.00011 2.12701 A10 2.07090 -0.00003 0.00000 -0.00033 -0.00033 2.07057 A11 1.91221 -0.00007 0.00000 -0.00108 -0.00108 1.91113 A12 1.91028 -0.00042 0.00000 0.00079 0.00079 1.91106 A13 1.92370 0.00045 0.00000 0.00037 0.00037 1.92407 A14 1.91470 0.00012 0.00000 0.00031 0.00031 1.91501 A15 1.92809 -0.00012 0.00000 -0.00070 -0.00070 1.92739 A16 1.87449 0.00003 0.00000 0.00036 0.00036 1.87485 D1 -0.20944 0.00293 0.00000 0.00000 -0.00000 -0.20944 D2 2.93084 0.00287 0.00000 0.02549 0.02553 2.95637 D3 -0.14876 0.00005 0.00000 0.02966 0.02965 -0.11912 D4 1.95137 -0.00010 0.00000 0.02986 0.02985 1.98122 D5 -2.27394 -0.00005 0.00000 0.03100 0.03099 -2.24295 D6 2.99419 0.00011 0.00000 0.00328 0.00330 2.99748 D7 -1.18887 -0.00004 0.00000 0.00349 0.00350 -1.18536 D8 0.86901 0.00001 0.00000 0.00463 0.00464 0.87365 D9 -3.13327 -0.00007 0.00000 -0.00817 -0.00817 -3.14144 D10 0.01203 -0.00009 0.00000 -0.00975 -0.00975 0.00228 D11 3.12648 0.00011 0.00000 0.00393 0.00393 3.13041 D12 -0.01470 0.00012 0.00000 0.00379 0.00379 -0.01092 D13 -0.01924 0.00013 0.00000 0.00569 0.00569 -0.01355 D14 3.12277 0.00013 0.00000 0.00554 0.00555 3.12831 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.033442 0.001800 NO RMS Displacement 0.011392 0.001200 NO Predicted change in Energy=-4.000408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.293094 -1.405918 2.197337 2 6 0 -0.064845 -0.345456 1.682700 3 8 0 1.199403 0.152419 1.502234 4 6 0 2.245067 -0.476840 2.153844 5 6 0 3.481940 -0.031731 2.009814 6 1 0 4.289097 -0.525067 2.532021 7 1 0 3.713842 0.817832 1.380837 8 1 0 1.953755 -1.325316 2.757047 9 6 0 -1.083764 0.603224 1.119546 10 1 0 -2.064216 0.134511 1.136422 11 1 0 -1.101517 1.516743 1.718327 12 1 0 -0.814125 0.885598 0.100848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200636 0.000000 3 O 2.266964 1.370682 0.000000 4 C 2.703209 2.361129 1.383465 0.000000 5 C 4.021745 3.575627 2.345532 1.322392 0.000000 6 H 4.678075 4.439641 3.326508 2.079279 1.080547 7 H 4.654811 3.965203 2.603827 2.104997 1.082196 8 H 2.316917 2.487789 2.080217 1.081031 2.137069 9 C 2.413181 1.501777 2.358501 3.649305 4.694826 10 H 2.575914 2.127504 3.284105 4.469767 5.616965 11 H 3.070007 2.131607 2.683712 3.919653 4.846732 12 H 3.149251 2.139900 2.560416 3.928064 4.789761 6 7 8 9 10 6 H 0.000000 7 H 1.859978 0.000000 8 H 2.478882 3.095955 0.000000 9 C 5.668841 4.809506 3.953125 0.000000 10 H 6.538144 5.823454 4.571828 1.086859 0.000000 11 H 5.821495 4.877506 4.300108 1.092415 1.782124 12 H 5.826101 4.705895 4.427719 1.090957 1.788651 11 12 11 H 0.000000 12 H 1.759880 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3924098 2.2312308 1.8278583 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1078479953 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.16D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.000585 0.011487 0.007136 Rot= 0.999999 -0.001340 0.000157 -0.000102 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574349247 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000140230 0.001315961 0.002569886 2 6 0.000359903 -0.002594828 -0.004739543 3 8 -0.000510188 0.002711838 0.004028414 4 6 0.000310071 -0.001412274 -0.001861792 5 6 0.000014814 0.000002324 -0.000007028 6 1 -0.000003732 -0.000004244 0.000002941 7 1 -0.000005963 -0.000001370 0.000001646 8 1 -0.000006331 -0.000001648 -0.000005719 9 6 -0.000020904 -0.000021320 0.000001803 10 1 -0.000007189 0.000010480 0.000008401 11 1 0.000004064 0.000001626 -0.000001859 12 1 0.000005684 -0.000006545 0.000002849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004739543 RMS 0.001365067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003391162 RMS 0.000673084 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.98D-05 DEPred=-4.00D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.8155D+00 1.8260D-01 Trust test= 9.96D-01 RLast= 6.09D-02 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00520 0.02576 0.03194 0.04107 Eigenvalues --- 0.04740 0.05336 0.05538 0.10239 0.10515 Eigenvalues --- 0.12550 0.12934 0.13547 0.14306 0.18996 Eigenvalues --- 0.20916 0.23084 0.25878 0.32956 0.33454 Eigenvalues --- 0.33926 0.34977 0.35173 0.35693 0.36060 Eigenvalues --- 0.36358 0.43295 0.62004 0.915851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.53943274D-07 EMin= 6.74327200D-04 Quartic linear search produced a step of 0.00079. Iteration 1 RMS(Cart)= 0.00357057 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26887 -0.00003 0.00000 -0.00004 -0.00004 2.26884 R2 2.59021 0.00000 -0.00000 -0.00005 -0.00005 2.59016 R3 2.83795 -0.00000 0.00000 0.00001 0.00001 2.83795 R4 2.61437 -0.00000 0.00000 -0.00005 -0.00005 2.61432 R5 2.49896 0.00000 0.00000 0.00002 0.00002 2.49898 R6 2.04285 -0.00000 -0.00000 0.00000 0.00000 2.04285 R7 2.04194 0.00000 -0.00000 -0.00000 -0.00000 2.04194 R8 2.04505 -0.00000 -0.00000 -0.00001 -0.00001 2.04504 R9 2.05387 0.00000 -0.00000 -0.00002 -0.00002 2.05385 R10 2.06436 0.00000 -0.00000 -0.00007 -0.00007 2.06430 R11 2.06161 -0.00000 0.00000 0.00009 0.00009 2.06170 A1 2.15628 -0.00002 0.00000 0.00008 0.00008 2.15636 A2 2.20149 0.00002 -0.00000 -0.00014 -0.00014 2.20135 A3 1.92513 0.00003 -0.00000 0.00005 0.00005 1.92518 A4 2.05999 0.00003 0.00000 0.00011 0.00011 2.06010 A5 2.09735 0.00001 -0.00000 0.00005 0.00005 2.09740 A6 1.99998 -0.00001 0.00000 -0.00006 -0.00006 1.99992 A7 2.18586 0.00000 0.00000 0.00001 0.00001 2.18586 A8 2.08561 -0.00001 0.00000 -0.00007 -0.00007 2.08554 A9 2.12701 -0.00000 0.00000 -0.00002 -0.00002 2.12699 A10 2.07057 0.00001 -0.00000 0.00009 0.00009 2.07066 A11 1.91113 0.00002 -0.00000 0.00008 0.00007 1.91121 A12 1.91106 -0.00000 0.00000 0.00042 0.00042 1.91148 A13 1.92407 -0.00001 0.00000 -0.00049 -0.00049 1.92358 A14 1.91501 -0.00001 0.00000 0.00041 0.00041 1.91543 A15 1.92739 0.00000 -0.00000 -0.00028 -0.00028 1.92711 A16 1.87485 0.00000 0.00000 -0.00013 -0.00013 1.87472 D1 -0.20944 0.00339 -0.00000 0.00000 0.00000 -0.20944 D2 2.95637 0.00208 0.00002 0.00034 0.00036 2.95672 D3 -0.11912 -0.00067 0.00002 0.00728 0.00730 -0.11182 D4 1.98122 -0.00067 0.00002 0.00809 0.00811 1.98933 D5 -2.24295 -0.00067 0.00002 0.00789 0.00791 -2.23503 D6 2.99748 0.00068 0.00000 0.00694 0.00694 3.00442 D7 -1.18536 0.00068 0.00000 0.00775 0.00775 -1.17761 D8 0.87365 0.00068 0.00000 0.00755 0.00755 0.88120 D9 -3.14144 -0.00000 -0.00001 0.00024 0.00024 -3.14120 D10 0.00228 0.00000 -0.00001 0.00039 0.00039 0.00267 D11 3.13041 0.00000 0.00000 0.00013 0.00013 3.13054 D12 -0.01092 0.00000 0.00000 0.00020 0.00020 -0.01071 D13 -0.01355 -0.00000 0.00000 -0.00004 -0.00003 -0.01358 D14 3.12831 -0.00000 0.00000 0.00003 0.00003 3.12835 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010737 0.001800 NO RMS Displacement 0.003571 0.001200 NO Predicted change in Energy=-1.600610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.292899 -1.407151 2.194739 2 6 0 -0.064751 -0.345746 1.682052 3 8 0 1.199359 0.152854 1.502851 4 6 0 2.245113 -0.477083 2.153604 5 6 0 3.481830 -0.031087 2.010896 6 1 0 4.288999 -0.525153 2.532389 7 1 0 3.713507 0.819907 1.383785 8 1 0 1.954003 -1.326949 2.754946 9 6 0 -1.083846 0.603302 1.119826 10 1 0 -2.065261 0.136857 1.142104 11 1 0 -1.096979 1.519290 1.714876 12 1 0 -0.817532 0.880957 0.098909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200616 0.000000 3 O 2.266971 1.370654 0.000000 4 C 2.703372 2.361161 1.383438 0.000000 5 C 4.021930 3.575666 2.345552 1.322402 0.000000 6 H 4.678217 4.439640 3.326487 2.079245 1.080546 7 H 4.654967 3.965217 2.603857 2.104991 1.082189 8 H 2.317073 2.487816 2.080155 1.081031 2.137083 9 C 2.413081 1.501781 2.358524 3.649369 4.694874 10 H 2.575514 2.127554 3.284530 4.469829 5.617225 11 H 3.072600 2.131885 2.680536 3.917597 4.843220 12 H 3.146933 2.139585 2.563014 3.930120 4.792915 6 7 8 9 10 6 H 0.000000 7 H 1.860019 0.000000 8 H 2.478833 3.095953 0.000000 9 C 5.668880 4.809489 3.953228 0.000000 10 H 6.538177 5.824012 4.571484 1.086850 0.000000 11 H 5.818662 4.872323 4.300152 1.092379 1.782346 12 H 5.828862 4.710090 4.428407 1.091003 1.788510 11 12 11 H 0.000000 12 H 1.759804 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3928899 2.2311493 1.8278018 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1078159048 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.16D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000870 0.002791 -0.000523 Rot= 1.000000 -0.000518 0.000143 -0.000140 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574349446 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000120046 0.001272237 0.002596815 2 6 0.000319385 -0.002573803 -0.004742524 3 8 -0.000513497 0.002735120 0.004018711 4 6 0.000316189 -0.001431378 -0.001870422 5 6 -0.000006777 -0.000003765 0.000002603 6 1 0.000000806 0.000001599 0.000002186 7 1 0.000000021 -0.000001147 -0.000002795 8 1 -0.000002259 -0.000002502 -0.000001038 9 6 0.000002839 0.000002719 -0.000005705 10 1 0.000000808 0.000002060 0.000003160 11 1 0.000002612 0.000000727 -0.000000613 12 1 -0.000000081 -0.000001865 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742524 RMS 0.001365615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003394436 RMS 0.000673662 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-07 DEPred=-1.60D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.87D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00043 0.00522 0.02571 0.03206 0.04107 Eigenvalues --- 0.04761 0.05335 0.05536 0.10239 0.10544 Eigenvalues --- 0.12569 0.12957 0.13515 0.14322 0.19711 Eigenvalues --- 0.21018 0.23090 0.25826 0.33027 0.33454 Eigenvalues --- 0.34188 0.34976 0.35304 0.35694 0.36060 Eigenvalues --- 0.36920 0.43267 0.62064 0.920731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11884189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76746 -0.76746 Iteration 1 RMS(Cart)= 0.00262375 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26884 0.00001 -0.00003 0.00003 -0.00000 2.26884 R2 2.59016 0.00000 -0.00004 0.00006 0.00002 2.59018 R3 2.83795 -0.00000 0.00001 -0.00001 -0.00001 2.83795 R4 2.61432 0.00001 -0.00004 0.00004 0.00000 2.61432 R5 2.49898 -0.00001 0.00001 -0.00002 -0.00001 2.49897 R6 2.04285 0.00000 0.00000 0.00000 0.00001 2.04286 R7 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R8 2.04504 0.00000 -0.00001 0.00001 0.00000 2.04504 R9 2.05385 -0.00000 -0.00001 -0.00000 -0.00002 2.05383 R10 2.06430 0.00000 -0.00005 -0.00000 -0.00006 2.06424 R11 2.06170 -0.00000 0.00007 0.00000 0.00007 2.06176 A1 2.15636 -0.00005 0.00006 -0.00013 -0.00006 2.15630 A2 2.20135 0.00007 -0.00011 0.00023 0.00012 2.20146 A3 1.92518 0.00001 0.00004 -0.00010 -0.00006 1.92512 A4 2.06010 -0.00000 0.00009 -0.00010 -0.00002 2.06009 A5 2.09740 0.00000 0.00004 -0.00001 0.00003 2.09742 A6 1.99992 -0.00000 -0.00005 0.00002 -0.00003 1.99989 A7 2.18586 0.00000 0.00001 -0.00000 0.00000 2.18587 A8 2.08554 0.00000 -0.00005 0.00006 0.00000 2.08554 A9 2.12699 -0.00000 -0.00001 0.00000 -0.00001 2.12698 A10 2.07066 -0.00000 0.00007 -0.00006 0.00001 2.07067 A11 1.91121 0.00000 0.00006 -0.00003 0.00003 1.91123 A12 1.91148 -0.00000 0.00032 0.00000 0.00032 1.91180 A13 1.92358 -0.00000 -0.00038 0.00001 -0.00037 1.92321 A14 1.91543 0.00000 0.00032 0.00002 0.00034 1.91577 A15 1.92711 0.00000 -0.00021 -0.00002 -0.00024 1.92688 A16 1.87472 0.00000 -0.00010 0.00002 -0.00008 1.87465 D1 -0.20944 0.00339 0.00000 0.00000 0.00000 -0.20944 D2 2.95672 0.00209 0.00027 0.00011 0.00038 2.95711 D3 -0.11182 -0.00067 0.00560 0.00005 0.00565 -0.10616 D4 1.98933 -0.00067 0.00623 0.00006 0.00629 1.99562 D5 -2.23503 -0.00067 0.00607 0.00009 0.00616 -2.22887 D6 3.00442 0.00068 0.00533 -0.00007 0.00525 3.00968 D7 -1.17761 0.00068 0.00595 -0.00006 0.00589 -1.17173 D8 0.88120 0.00068 0.00580 -0.00003 0.00577 0.88697 D9 -3.14120 -0.00000 0.00018 -0.00032 -0.00014 -3.14134 D10 0.00267 -0.00000 0.00030 -0.00042 -0.00012 0.00255 D11 3.13054 -0.00000 0.00010 -0.00016 -0.00006 3.13048 D12 -0.01071 -0.00000 0.00015 -0.00022 -0.00007 -0.01078 D13 -0.01358 -0.00000 -0.00003 -0.00005 -0.00008 -0.01366 D14 3.12835 -0.00000 0.00003 -0.00011 -0.00008 3.12826 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007903 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-5.239191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.292510 -1.408250 2.192585 2 6 0 -0.064702 -0.345966 1.681573 3 8 0 1.199278 0.153376 1.503444 4 6 0 2.245092 -0.477193 2.153492 5 6 0 3.481714 -0.030662 2.011680 6 1 0 4.288903 -0.525226 2.532672 7 1 0 3.713290 0.821259 1.385791 8 1 0 1.954086 -1.328011 2.753540 9 6 0 -1.083906 0.603377 1.120055 10 1 0 -2.066001 0.138591 1.146285 11 1 0 -1.093638 1.521160 1.712344 12 1 0 -0.820066 0.877544 0.097516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200616 0.000000 3 O 2.266942 1.370664 0.000000 4 C 2.703298 2.361160 1.383440 0.000000 5 C 4.021846 3.575676 2.345568 1.322397 0.000000 6 H 4.678112 4.439637 3.326498 2.079242 1.080546 7 H 4.654897 3.965240 2.603875 2.104981 1.082189 8 H 2.316960 2.487777 2.080140 1.081034 2.137082 9 C 2.413146 1.501776 2.358478 3.649363 4.694879 10 H 2.575409 2.127564 3.284788 4.469808 5.617357 11 H 3.074716 2.132091 2.678047 3.916011 4.840619 12 H 3.145232 2.139342 2.564917 3.931607 4.795223 6 7 8 9 10 6 H 0.000000 7 H 1.860023 0.000000 8 H 2.478834 3.095949 0.000000 9 C 5.668889 4.809489 3.953218 0.000000 10 H 6.538159 5.824398 4.571137 1.086841 0.000000 11 H 5.816560 4.868578 4.300056 1.092349 1.782528 12 H 5.830892 4.713187 4.428866 1.091038 1.788386 11 12 11 H 0.000000 12 H 1.759759 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3926969 2.2312004 1.8278157 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1083749879 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.16D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000714 0.002385 -0.000379 Rot= 1.000000 -0.000440 0.000114 -0.000123 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574349500 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000138068 0.001275524 0.002602521 2 6 0.000341686 -0.002576568 -0.004751746 3 8 -0.000513153 0.002731257 0.004023674 4 6 0.000308650 -0.001433429 -0.001873927 5 6 -0.000003615 -0.000000194 0.000000025 6 1 0.000000851 0.000000846 0.000000684 7 1 0.000000908 -0.000000006 -0.000000777 8 1 0.000000079 0.000000410 -0.000000058 9 6 0.000002693 0.000003704 -0.000000466 10 1 0.000000913 -0.000000541 -0.000000274 11 1 -0.000000002 -0.000000386 0.000000448 12 1 -0.000000944 -0.000000616 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751746 RMS 0.001367564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003397412 RMS 0.000674245 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.38D-08 DEPred=-5.24D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.43D-02 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00042 0.00521 0.02568 0.03203 0.04110 Eigenvalues --- 0.04763 0.05337 0.05544 0.10239 0.10551 Eigenvalues --- 0.12564 0.12955 0.13500 0.14329 0.19682 Eigenvalues --- 0.21033 0.23142 0.25793 0.33041 0.33453 Eigenvalues --- 0.34165 0.34980 0.35278 0.35695 0.36058 Eigenvalues --- 0.36851 0.43237 0.62062 0.921621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.92613442D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.02689 -0.02689 0.00000 Iteration 1 RMS(Cart)= 0.00007277 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26884 0.00001 -0.00000 0.00000 0.00000 2.26884 R2 2.59018 0.00000 0.00000 0.00001 0.00001 2.59018 R3 2.83795 -0.00000 -0.00000 -0.00000 -0.00000 2.83794 R4 2.61432 0.00000 0.00000 0.00000 0.00000 2.61433 R5 2.49897 -0.00000 -0.00000 -0.00000 -0.00000 2.49897 R6 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R7 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R8 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 R9 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05383 R10 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R11 2.06176 -0.00000 0.00000 -0.00000 0.00000 2.06176 A1 2.15630 -0.00003 -0.00000 -0.00000 -0.00001 2.15630 A2 2.20146 0.00005 0.00000 0.00002 0.00002 2.20148 A3 1.92512 0.00001 -0.00000 -0.00001 -0.00001 1.92511 A4 2.06009 0.00001 -0.00000 0.00004 0.00004 2.06012 A5 2.09742 -0.00000 0.00000 -0.00001 -0.00001 2.09742 A6 1.99989 0.00000 -0.00000 0.00000 0.00000 1.99990 A7 2.18587 0.00000 0.00000 0.00001 0.00001 2.18587 A8 2.08554 0.00000 0.00000 0.00001 0.00001 2.08554 A9 2.12698 0.00000 -0.00000 0.00000 0.00000 2.12698 A10 2.07067 -0.00000 0.00000 -0.00001 -0.00001 2.07066 A11 1.91123 -0.00000 0.00000 -0.00001 -0.00001 1.91123 A12 1.91180 -0.00000 0.00001 -0.00000 0.00001 1.91181 A13 1.92321 0.00000 -0.00001 0.00000 -0.00001 1.92320 A14 1.91577 0.00000 0.00001 0.00000 0.00001 1.91578 A15 1.92688 -0.00000 -0.00001 -0.00001 -0.00002 1.92686 A16 1.87465 0.00000 -0.00000 0.00001 0.00001 1.87466 D1 -0.20944 0.00340 0.00000 0.00000 0.00000 -0.20944 D2 2.95711 0.00209 0.00001 -0.00002 -0.00001 2.95710 D3 -0.10616 -0.00068 0.00015 -0.00001 0.00014 -0.10603 D4 1.99562 -0.00068 0.00017 -0.00002 0.00015 1.99577 D5 -2.22887 -0.00067 0.00017 -0.00000 0.00017 -2.22870 D6 3.00968 0.00067 0.00014 0.00001 0.00015 3.00982 D7 -1.17173 0.00067 0.00016 0.00000 0.00016 -1.17157 D8 0.88697 0.00068 0.00016 0.00002 0.00017 0.88714 D9 -3.14134 -0.00000 -0.00000 -0.00012 -0.00012 -3.14146 D10 0.00255 -0.00000 -0.00000 -0.00014 -0.00014 0.00241 D11 3.13048 -0.00000 -0.00000 -0.00004 -0.00004 3.13045 D12 -0.01078 -0.00000 -0.00000 -0.00004 -0.00004 -0.01082 D13 -0.01366 -0.00000 -0.00000 -0.00001 -0.00002 -0.01367 D14 3.12826 -0.00000 -0.00000 -0.00001 -0.00001 3.12825 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.458713D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2006 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3707 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3834 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.081 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R11 R(9,12) 1.091 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.5469 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.1345 -DE/DX = 0.0001 ! ! A3 A(3,2,9) 110.3013 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0342 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.1735 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5854 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.2409 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4925 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.867 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6405 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.5055 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.5381 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.1916 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.7654 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4018 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4093 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -12.0 -DE/DX = 0.0034 ! ! D2 D(9,2,3,4) 169.4298 -DE/DX = 0.0021 ! ! D3 D(1,2,9,10) -6.0827 -DE/DX = -0.0007 ! ! D4 D(1,2,9,11) 114.3405 -DE/DX = -0.0007 ! ! D5 D(1,2,9,12) -127.7048 -DE/DX = -0.0007 ! ! D6 D(3,2,9,10) 172.4418 -DE/DX = 0.0007 ! ! D7 D(3,2,9,11) -67.135 -DE/DX = 0.0007 ! ! D8 D(3,2,9,12) 50.8197 -DE/DX = 0.0007 ! ! D9 D(2,3,4,5) -179.9854 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.1458 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.3635 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.6177 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.7826 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.2362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02382864 RMS(Int)= 0.01009922 Iteration 2 RMS(Cart)= 0.00055997 RMS(Int)= 0.01009227 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.01009226 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01009226 Iteration 1 RMS(Cart)= 0.00906297 RMS(Int)= 0.00384350 Iteration 2 RMS(Cart)= 0.00345062 RMS(Int)= 0.00427256 Iteration 3 RMS(Cart)= 0.00131383 RMS(Int)= 0.00462736 Iteration 4 RMS(Cart)= 0.00050026 RMS(Int)= 0.00478335 Iteration 5 RMS(Cart)= 0.00019048 RMS(Int)= 0.00484540 Iteration 6 RMS(Cart)= 0.00007253 RMS(Int)= 0.00486939 Iteration 7 RMS(Cart)= 0.00002762 RMS(Int)= 0.00487858 Iteration 8 RMS(Cart)= 0.00001052 RMS(Int)= 0.00488208 Iteration 9 RMS(Cart)= 0.00000400 RMS(Int)= 0.00488342 Iteration 10 RMS(Cart)= 0.00000152 RMS(Int)= 0.00488393 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00488412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.294470 -1.377040 2.247194 2 6 0 -0.065831 -0.335273 1.695774 3 8 0 1.195872 0.175337 1.534104 4 6 0 2.247729 -0.485523 2.143156 5 6 0 3.482436 -0.029616 2.015104 6 1 0 4.294454 -0.548506 2.504050 7 1 0 3.707722 0.853804 1.431893 8 1 0 1.962815 -1.366654 2.701050 9 6 0 -1.085240 0.599248 1.110235 10 1 0 -2.066461 0.133088 1.143815 11 1 0 -1.098648 1.529950 1.681966 12 1 0 -0.818836 0.851185 0.082637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200674 0.000000 3 O 2.267044 1.370676 0.000000 4 C 2.695998 2.361204 1.383504 0.000000 5 C 4.016770 3.575695 2.345579 1.322403 0.000000 6 H 4.670189 4.439692 3.326553 2.079253 1.080596 7 H 4.653915 3.965254 2.603873 2.105058 1.082276 8 H 2.302484 2.487917 2.080312 1.081116 2.137157 9 C 2.413236 1.501793 2.358567 3.654086 4.698715 10 H 2.576408 2.127567 3.285867 4.471420 5.619241 11 H 3.068676 2.132125 2.668644 3.933582 4.850728 12 H 3.150436 2.139371 2.573436 3.928912 4.796997 6 7 8 9 10 6 H 0.000000 7 H 1.860175 0.000000 8 H 2.478853 3.096109 0.000000 9 C 5.674608 4.810483 3.960569 0.000000 10 H 6.540340 5.826114 4.572666 1.086842 0.000000 11 H 5.837923 4.860134 4.336058 1.092365 1.782552 12 H 5.828217 4.723370 4.417293 1.091054 1.788387 11 12 11 H 0.000000 12 H 1.759792 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4162859 2.2322064 1.8265304 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1309095618 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.04D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.011001 -0.029527 0.023624 Rot= 0.999967 0.007660 -0.001669 0.001883 Ang= 0.92 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574740656 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000273649 0.000007202 0.000160753 2 6 0.000293366 0.000222312 0.000799381 3 8 -0.000353398 0.000957283 0.001250132 4 6 0.000150702 -0.001000783 -0.001010065 5 6 -0.000025258 0.000132077 -0.000121517 6 1 -0.000001140 -0.000071241 -0.000144642 7 1 -0.000001600 0.000061544 0.000164729 8 1 -0.000012082 0.000241616 0.000083779 9 6 0.000242688 -0.000486085 -0.001212132 10 1 0.000024004 -0.000011495 0.000000595 11 1 0.000156037 -0.000180905 0.000106070 12 1 -0.000199670 0.000128475 -0.000077084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250132 RMS 0.000458712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804848 RMS 0.000394965 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00042 0.00521 0.02568 0.03203 0.04112 Eigenvalues --- 0.04764 0.05337 0.05544 0.10238 0.10550 Eigenvalues --- 0.12564 0.12952 0.13501 0.14330 0.19668 Eigenvalues --- 0.21031 0.23143 0.25793 0.33042 0.33454 Eigenvalues --- 0.34175 0.34980 0.35282 0.35695 0.36058 Eigenvalues --- 0.36865 0.43240 0.62062 0.921621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.57244526D-05 EMin= 4.21174923D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01779666 RMS(Int)= 0.00020932 Iteration 2 RMS(Cart)= 0.00027198 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003014 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26894 0.00012 0.00000 0.00021 0.00021 2.26916 R2 2.59020 -0.00013 0.00000 -0.00083 -0.00083 2.58937 R3 2.83798 -0.00003 0.00000 0.00030 0.00030 2.83827 R4 2.61444 -0.00006 0.00000 0.00009 0.00009 2.61453 R5 2.49898 0.00003 0.00000 0.00001 0.00001 2.49899 R6 2.04301 -0.00015 0.00000 -0.00040 -0.00040 2.04261 R7 2.04203 -0.00003 0.00000 -0.00005 -0.00005 2.04198 R8 2.04520 -0.00004 0.00000 -0.00013 -0.00013 2.04507 R9 2.05383 -0.00002 0.00000 -0.00011 -0.00011 2.05372 R10 2.06427 -0.00010 0.00000 -0.00042 -0.00042 2.06386 R11 2.06179 0.00005 0.00000 0.00026 0.00026 2.06206 A1 2.15637 0.00043 0.00000 0.00138 0.00127 2.15764 A2 2.20150 -0.00010 0.00000 0.00006 -0.00005 2.20146 A3 1.92520 -0.00032 0.00000 -0.00106 -0.00117 1.92403 A4 2.06006 0.00034 0.00000 0.00116 0.00116 2.06122 A5 2.09735 -0.00021 0.00000 -0.00111 -0.00111 2.09624 A6 1.99997 0.00008 0.00000 0.00016 0.00016 2.00013 A7 2.18586 0.00014 0.00000 0.00096 0.00096 2.18682 A8 2.08548 -0.00001 0.00000 0.00018 0.00018 2.08566 A9 2.12698 0.00004 0.00000 0.00007 0.00007 2.12704 A10 2.07073 -0.00002 0.00000 -0.00025 -0.00025 2.07048 A11 1.91122 -0.00004 0.00000 -0.00085 -0.00085 1.91037 A12 1.91181 -0.00043 0.00000 0.00176 0.00176 1.91357 A13 1.92321 0.00045 0.00000 -0.00092 -0.00092 1.92229 A14 1.91578 0.00012 0.00000 0.00151 0.00151 1.91729 A15 1.92685 -0.00012 0.00000 -0.00143 -0.00144 1.92542 A16 1.87466 0.00002 0.00000 -0.00000 -0.00000 1.87465 D1 -0.10472 0.00123 0.00000 0.00000 -0.00000 -0.10472 D2 3.02150 0.00180 0.00000 0.02624 0.02625 3.04775 D3 -0.12683 0.00038 0.00000 0.04968 0.04968 -0.07715 D4 1.97497 0.00024 0.00000 0.05210 0.05209 2.02706 D5 -2.24950 0.00027 0.00000 0.05261 0.05260 -2.19690 D6 3.03062 -0.00021 0.00000 0.02259 0.02260 3.05322 D7 -1.15077 -0.00036 0.00000 0.02501 0.02501 -1.12575 D8 0.90795 -0.00032 0.00000 0.02552 0.02552 0.93348 D9 -3.14146 -0.00004 0.00000 -0.00260 -0.00260 3.13913 D10 0.00241 -0.00005 0.00000 -0.00396 -0.00396 -0.00155 D11 3.13045 0.00014 0.00000 0.00500 0.00500 3.13544 D12 -0.01082 0.00014 0.00000 0.00486 0.00486 -0.00596 D13 -0.01367 0.00014 0.00000 0.00651 0.00651 -0.00717 D14 3.12825 0.00015 0.00000 0.00637 0.00637 3.13461 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.047539 0.001800 NO RMS Displacement 0.017805 0.001200 NO Predicted change in Energy=-3.830073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.295665 -1.382051 2.238876 2 6 0 -0.067382 -0.329913 1.707102 3 8 0 1.193314 0.183901 1.551590 4 6 0 2.248183 -0.487171 2.144149 5 6 0 3.481742 -0.027866 2.017105 6 1 0 4.297601 -0.556584 2.488768 7 1 0 3.702502 0.867960 1.451481 8 1 0 1.966080 -1.376876 2.689309 9 6 0 -1.084634 0.599537 1.109463 10 1 0 -2.068228 0.140016 1.159281 11 1 0 -1.087746 1.543020 1.659566 12 1 0 -0.824225 0.826028 0.074285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200787 0.000000 3 O 2.267516 1.370235 0.000000 4 C 2.698323 2.361691 1.383551 0.000000 5 C 4.018931 3.575419 2.344878 1.322411 0.000000 6 H 4.673536 4.440209 3.326141 2.079349 1.080571 7 H 4.654878 3.963871 2.602688 2.105045 1.082206 8 H 2.306167 2.489142 2.080287 1.080905 2.137503 9 C 2.413449 1.501949 2.357388 3.655021 4.697791 10 H 2.573750 2.127046 3.285345 4.471547 5.618382 11 H 3.085292 2.133372 2.657461 3.935088 4.845177 12 H 3.136948 2.138949 2.581709 3.930461 4.800525 6 7 8 9 10 6 H 0.000000 7 H 1.859955 0.000000 8 H 2.479735 3.096235 0.000000 9 C 5.675170 4.806839 3.963455 0.000000 10 H 6.540379 5.823797 4.573575 1.086783 0.000000 11 H 5.839338 4.842053 4.348794 1.092145 1.783269 12 H 5.828760 4.731774 4.413268 1.091194 1.787560 11 12 11 H 0.000000 12 H 1.759725 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4126306 2.2322633 1.8258815 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1226823926 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.01D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001076 0.016012 0.005890 Rot= 0.999997 -0.002270 0.000409 -0.000420 Ang= -0.27 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574779086 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000131136 0.000714169 0.001226858 2 6 0.000289520 -0.001302031 -0.002325968 3 8 -0.000253558 0.001241938 0.002060376 4 6 0.000110603 -0.000612042 -0.000975993 5 6 0.000017400 -0.000001695 0.000001427 6 1 -0.000009105 -0.000003951 -0.000004652 7 1 -0.000004503 0.000002486 0.000002800 8 1 0.000001607 -0.000002567 -0.000003225 9 6 -0.000014191 -0.000035890 0.000022496 10 1 -0.000018087 0.000011889 -0.000000510 11 1 0.000005715 -0.000000970 0.000001122 12 1 0.000005735 -0.000011337 -0.000004730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325968 RMS 0.000675279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676776 RMS 0.000333122 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-05 DEPred=-3.83D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.8155D+00 3.0881D-01 Trust test= 1.00D+00 RLast= 1.03D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00521 0.02569 0.03201 0.04141 Eigenvalues --- 0.04767 0.05342 0.05542 0.10240 0.10550 Eigenvalues --- 0.12566 0.12957 0.13504 0.14341 0.19667 Eigenvalues --- 0.21037 0.23181 0.25803 0.33049 0.33453 Eigenvalues --- 0.34168 0.34986 0.35277 0.35695 0.36057 Eigenvalues --- 0.36841 0.43238 0.62062 0.921881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.64407717D-07 EMin= 4.14318443D-04 Quartic linear search produced a step of 0.01558. Iteration 1 RMS(Cart)= 0.00628286 RMS(Int)= 0.00002904 Iteration 2 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26916 -0.00006 0.00000 -0.00005 -0.00005 2.26911 R2 2.58937 -0.00002 -0.00001 -0.00003 -0.00004 2.58933 R3 2.83827 -0.00002 0.00000 -0.00005 -0.00005 2.83823 R4 2.61453 -0.00003 0.00000 -0.00010 -0.00009 2.61444 R5 2.49899 0.00000 0.00000 0.00001 0.00001 2.49900 R6 2.04261 0.00000 -0.00001 0.00001 0.00000 2.04262 R7 2.04198 -0.00001 -0.00000 -0.00002 -0.00002 2.04197 R8 2.04507 -0.00000 -0.00000 0.00000 -0.00000 2.04507 R9 2.05372 0.00001 -0.00000 -0.00001 -0.00001 2.05371 R10 2.06386 -0.00000 -0.00001 -0.00012 -0.00013 2.06373 R11 2.06206 0.00000 0.00000 0.00017 0.00017 2.06223 A1 2.15764 0.00001 0.00002 0.00005 0.00007 2.15771 A2 2.20146 -0.00004 -0.00000 -0.00005 -0.00005 2.20141 A3 1.92403 0.00003 -0.00002 -0.00001 -0.00003 1.92400 A4 2.06122 -0.00001 0.00002 0.00004 0.00006 2.06127 A5 2.09624 0.00001 -0.00002 0.00007 0.00006 2.09630 A6 2.00013 -0.00000 0.00000 -0.00001 -0.00001 2.00012 A7 2.18682 -0.00001 0.00001 -0.00006 -0.00005 2.18677 A8 2.08566 -0.00001 0.00000 -0.00007 -0.00007 2.08559 A9 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12705 A10 2.07048 0.00001 -0.00000 0.00007 0.00007 2.07054 A11 1.91037 0.00003 -0.00001 0.00019 0.00017 1.91054 A12 1.91357 -0.00001 0.00003 0.00069 0.00072 1.91429 A13 1.92229 -0.00002 -0.00001 -0.00088 -0.00089 1.92139 A14 1.91729 -0.00001 0.00002 0.00074 0.00076 1.91806 A15 1.92542 -0.00000 -0.00002 -0.00059 -0.00061 1.92481 A16 1.87465 0.00001 -0.00000 -0.00015 -0.00015 1.87451 D1 -0.10472 0.00168 -0.00000 0.00000 0.00000 -0.10472 D2 3.04775 0.00103 0.00041 0.00048 0.00089 3.04864 D3 -0.07715 -0.00033 0.00077 0.01206 0.01283 -0.06432 D4 2.02706 -0.00032 0.00081 0.01351 0.01432 2.04138 D5 -2.19690 -0.00033 0.00082 0.01323 0.01405 -2.18285 D6 3.05322 0.00034 0.00035 0.01156 0.01191 3.06513 D7 -1.12575 0.00034 0.00039 0.01302 0.01341 -1.11234 D8 0.93348 0.00034 0.00040 0.01273 0.01313 0.94661 D9 3.13913 0.00000 -0.00004 0.00075 0.00071 3.13983 D10 -0.00155 0.00001 -0.00006 0.00093 0.00086 -0.00069 D11 3.13544 0.00001 0.00008 0.00015 0.00023 3.13567 D12 -0.00596 0.00001 0.00008 0.00014 0.00021 -0.00575 D13 -0.00717 0.00000 0.00010 -0.00005 0.00005 -0.00712 D14 3.13461 -0.00000 0.00010 -0.00006 0.00004 3.13465 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.018232 0.001800 NO RMS Displacement 0.006283 0.001200 NO Predicted change in Energy=-2.498425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.295204 -1.384292 2.234623 2 6 0 -0.067279 -0.330415 1.706211 3 8 0 1.193146 0.184619 1.552742 4 6 0 2.248214 -0.487578 2.143553 5 6 0 3.481452 -0.026710 2.019041 6 1 0 4.297427 -0.556568 2.489199 7 1 0 3.701782 0.871468 1.456990 8 1 0 1.966596 -1.379602 2.685166 9 6 0 -1.084712 0.599701 1.109980 10 1 0 -2.069873 0.144655 1.168929 11 1 0 -1.079828 1.547114 1.653136 12 1 0 -0.830180 0.817609 0.071406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200761 0.000000 3 O 2.267516 1.370213 0.000000 4 C 2.698400 2.361668 1.383501 0.000000 5 C 4.019034 3.575415 2.344875 1.322414 0.000000 6 H 4.673563 4.440143 3.326089 2.079303 1.080562 7 H 4.655004 3.963893 2.602726 2.105049 1.082205 8 H 2.306241 2.489134 2.080239 1.080907 2.137482 9 C 2.413375 1.501925 2.357323 3.654976 4.697727 10 H 2.573488 2.127146 3.285758 4.471632 5.618654 11 H 3.089807 2.133820 2.651959 3.931456 4.839017 12 H 3.132743 2.138355 2.586287 3.933677 4.805864 6 7 8 9 10 6 H 0.000000 7 H 1.859983 0.000000 8 H 2.479629 3.096224 0.000000 9 C 5.675088 4.806745 3.963500 0.000000 10 H 6.540439 5.824366 4.573337 1.086777 0.000000 11 H 5.834325 4.833091 4.348729 1.092077 1.783686 12 H 5.833218 4.739348 4.413777 1.091286 1.787250 11 12 11 H 0.000000 12 H 1.759651 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4128133 2.2323003 1.8258900 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1250835520 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.01D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001424 0.004753 -0.000778 Rot= 1.000000 -0.000883 0.000236 -0.000246 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574779369 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000121025 0.000673984 0.001268460 2 6 0.000259006 -0.001293176 -0.002359597 3 8 -0.000261434 0.001266845 0.002068557 4 6 0.000130084 -0.000637607 -0.000983785 5 6 0.000005857 -0.000001507 0.000001358 6 1 -0.000000930 0.000000039 -0.000000732 7 1 -0.000001059 0.000000229 0.000000769 8 1 0.000000960 -0.000001327 0.000000104 9 6 -0.000001483 -0.000002084 0.000004900 10 1 -0.000006247 0.000002075 -0.000000851 11 1 -0.000002597 -0.000002295 0.000001428 12 1 -0.000001134 -0.000005177 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359597 RMS 0.000681677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001688138 RMS 0.000335034 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.82D-07 DEPred=-2.50D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.26D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00037 0.00519 0.02569 0.03201 0.04145 Eigenvalues --- 0.04767 0.05342 0.05563 0.10239 0.10551 Eigenvalues --- 0.12567 0.12954 0.13516 0.14345 0.19558 Eigenvalues --- 0.21025 0.23008 0.25798 0.33040 0.33457 Eigenvalues --- 0.34173 0.34970 0.35255 0.35695 0.36057 Eigenvalues --- 0.36818 0.43186 0.62065 0.919901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.10314143D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17192 -0.17192 Iteration 1 RMS(Cart)= 0.00109538 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26911 -0.00001 -0.00001 0.00000 -0.00001 2.26910 R2 2.58933 -0.00000 -0.00001 -0.00000 -0.00001 2.58932 R3 2.83823 0.00000 -0.00001 0.00001 0.00001 2.83823 R4 2.61444 -0.00001 -0.00002 0.00001 -0.00001 2.61443 R5 2.49900 0.00000 0.00000 0.00000 0.00001 2.49901 R6 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R7 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04196 R8 2.04507 -0.00000 -0.00000 -0.00000 -0.00000 2.04507 R9 2.05371 0.00000 -0.00000 0.00001 0.00001 2.05372 R10 2.06373 -0.00000 -0.00002 -0.00001 -0.00003 2.06370 R11 2.06223 -0.00000 0.00003 -0.00000 0.00003 2.06226 A1 2.15771 -0.00001 0.00001 -0.00001 0.00000 2.15771 A2 2.20141 -0.00001 -0.00001 -0.00006 -0.00007 2.20134 A3 1.92400 0.00002 -0.00001 0.00007 0.00006 1.92406 A4 2.06127 -0.00002 0.00001 -0.00007 -0.00006 2.06121 A5 2.09630 0.00000 0.00001 0.00001 0.00002 2.09632 A6 2.00012 -0.00000 -0.00000 0.00000 -0.00000 2.00012 A7 2.18677 -0.00000 -0.00001 -0.00002 -0.00002 2.18675 A8 2.08559 -0.00000 -0.00001 0.00001 -0.00000 2.08559 A9 2.12705 -0.00000 0.00000 -0.00000 -0.00000 2.12704 A10 2.07054 0.00000 0.00001 -0.00000 0.00001 2.07055 A11 1.91054 0.00001 0.00003 -0.00001 0.00002 1.91056 A12 1.91429 0.00000 0.00012 0.00003 0.00015 1.91444 A13 1.92139 -0.00000 -0.00015 0.00000 -0.00015 1.92125 A14 1.91806 -0.00000 0.00013 -0.00003 0.00010 1.91815 A15 1.92481 -0.00000 -0.00011 -0.00004 -0.00014 1.92467 A16 1.87451 0.00000 -0.00003 0.00005 0.00002 1.87453 D1 -0.10472 0.00169 0.00000 0.00000 0.00000 -0.10472 D2 3.04864 0.00104 0.00015 0.00000 0.00015 3.04880 D3 -0.06432 -0.00034 0.00221 -0.00001 0.00220 -0.06213 D4 2.04138 -0.00034 0.00246 -0.00004 0.00243 2.04381 D5 -2.18285 -0.00033 0.00241 0.00004 0.00246 -2.18039 D6 3.06513 0.00034 0.00205 -0.00001 0.00204 3.06717 D7 -1.11234 0.00034 0.00231 -0.00004 0.00227 -1.11007 D8 0.94661 0.00034 0.00226 0.00004 0.00230 0.94891 D9 3.13983 0.00000 0.00012 0.00004 0.00016 3.13999 D10 -0.00069 0.00000 0.00015 0.00003 0.00018 -0.00051 D11 3.13567 0.00000 0.00004 -0.00002 0.00002 3.13569 D12 -0.00575 0.00000 0.00004 -0.00000 0.00003 -0.00572 D13 -0.00712 0.00000 0.00001 -0.00001 0.00000 -0.00711 D14 3.13465 0.00000 0.00001 0.00000 0.00001 3.13466 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003256 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-1.001306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.295035 -1.384598 2.233885 2 6 0 -0.067201 -0.330426 1.706031 3 8 0 1.193169 0.184820 1.552880 4 6 0 2.248227 -0.487628 2.143415 5 6 0 3.481441 -0.026552 2.019405 6 1 0 4.297391 -0.556647 2.489337 7 1 0 3.701764 0.872028 1.457997 8 1 0 1.966636 -1.380046 2.684393 9 6 0 -1.084762 0.599730 1.110074 10 1 0 -2.070150 0.145377 1.170652 11 1 0 -1.078592 1.547816 1.652011 12 1 0 -0.831345 0.816126 0.070897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200757 0.000000 3 O 2.267508 1.370207 0.000000 4 C 2.698319 2.361614 1.383497 0.000000 5 C 4.018963 3.575389 2.344891 1.322417 0.000000 6 H 4.673450 4.440090 3.326096 2.079302 1.080560 7 H 4.654972 3.963901 2.602750 2.105049 1.082205 8 H 2.306108 2.489053 2.080235 1.080908 2.137473 9 C 2.413334 1.501928 2.357371 3.654991 4.697800 10 H 2.573387 2.127164 3.285865 4.471615 5.618729 11 H 3.090565 2.133922 2.651128 3.930933 4.838132 12 H 3.131985 2.138261 2.587176 3.934319 4.806965 6 7 8 9 10 6 H 0.000000 7 H 1.859986 0.000000 8 H 2.479607 3.096216 0.000000 9 C 5.675134 4.806873 3.963461 0.000000 10 H 6.540439 5.824567 4.573179 1.086782 0.000000 11 H 5.833615 4.831784 4.348747 1.092063 1.783740 12 H 5.834148 4.740912 4.413868 1.091300 1.787178 11 12 11 H 0.000000 12 H 1.759666 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4133289 2.2322852 1.8258959 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1257094464 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.01D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.000295 0.000865 -0.000158 Rot= 1.000000 -0.000150 0.000040 -0.000040 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574779378 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000118968 0.000663987 0.001276791 2 6 0.000242249 -0.001291757 -0.002365251 3 8 -0.000265709 0.001267387 0.002072093 4 6 0.000142529 -0.000640000 -0.000984090 5 6 -0.000000529 0.000000235 -0.000000020 6 1 -0.000000236 0.000000028 -0.000000426 7 1 0.000000178 0.000000445 0.000000132 8 1 0.000000382 0.000000248 -0.000000246 9 6 0.000000507 -0.000000201 0.000000910 10 1 -0.000000073 -0.000000146 0.000000024 11 1 -0.000000271 -0.000000166 0.000000167 12 1 -0.000000060 -0.000000060 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365251 RMS 0.000682637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689841 RMS 0.000335328 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.94D-09 DEPred=-1.00D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 5.62D-03 DXMaxT set to 1.08D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00036 0.00517 0.02569 0.03200 0.04140 Eigenvalues --- 0.04764 0.05338 0.05549 0.10237 0.10550 Eigenvalues --- 0.12564 0.12953 0.13515 0.14330 0.19361 Eigenvalues --- 0.21009 0.23714 0.25815 0.33052 0.33462 Eigenvalues --- 0.34177 0.34996 0.35214 0.35700 0.36055 Eigenvalues --- 0.36731 0.43365 0.62072 0.921591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.72131667D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.00712 -0.00712 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26910 0.00000 -0.00000 0.00000 0.00000 2.26910 R2 2.58932 0.00000 -0.00000 -0.00000 -0.00000 2.58931 R3 2.83823 -0.00000 0.00000 -0.00000 -0.00000 2.83823 R4 2.61443 -0.00000 -0.00000 -0.00000 -0.00000 2.61443 R5 2.49901 -0.00000 0.00000 -0.00000 -0.00000 2.49901 R6 2.04262 -0.00000 0.00000 -0.00000 -0.00000 2.04262 R7 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R8 2.04507 0.00000 -0.00000 0.00000 0.00000 2.04507 R9 2.05372 0.00000 0.00000 0.00000 0.00000 2.05372 R10 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R11 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A1 2.15771 -0.00000 0.00000 0.00001 0.00001 2.15772 A2 2.20134 0.00001 -0.00000 -0.00001 -0.00001 2.20134 A3 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A4 2.06121 0.00000 -0.00000 0.00002 0.00002 2.06123 A5 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A6 2.00012 0.00000 -0.00000 0.00000 0.00000 2.00012 A7 2.18675 0.00000 -0.00000 -0.00000 -0.00000 2.18675 A8 2.08559 -0.00000 -0.00000 -0.00000 -0.00000 2.08559 A9 2.12704 0.00000 -0.00000 0.00000 0.00000 2.12705 A10 2.07055 -0.00000 0.00000 -0.00000 -0.00000 2.07055 A11 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A12 1.91444 0.00000 0.00000 0.00000 0.00000 1.91444 A13 1.92125 -0.00000 -0.00000 0.00000 0.00000 1.92125 A14 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A15 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92466 A16 1.87453 0.00000 0.00000 0.00000 0.00000 1.87453 D1 -0.10472 0.00169 0.00000 0.00000 0.00000 -0.10472 D2 3.04880 0.00104 0.00000 -0.00001 -0.00001 3.04879 D3 -0.06213 -0.00034 0.00002 -0.00000 0.00001 -0.06211 D4 2.04381 -0.00034 0.00002 -0.00001 0.00001 2.04382 D5 -2.18039 -0.00034 0.00002 -0.00000 0.00002 -2.18038 D6 3.06717 0.00034 0.00001 0.00000 0.00002 3.06719 D7 -1.11007 0.00034 0.00002 0.00000 0.00002 -1.11006 D8 0.94891 0.00034 0.00002 0.00001 0.00002 0.94893 D9 3.13999 -0.00000 0.00000 0.00002 0.00002 3.14001 D10 -0.00051 0.00000 0.00000 0.00002 0.00003 -0.00049 D11 3.13569 0.00000 0.00000 0.00001 0.00001 3.13571 D12 -0.00572 0.00000 0.00000 0.00001 0.00001 -0.00571 D13 -0.00711 0.00000 0.00000 0.00001 0.00001 -0.00711 D14 3.13466 0.00000 0.00000 0.00000 0.00000 3.13466 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-6.246768D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2008 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R3 R(2,9) 1.5019 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3835 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0809 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6279 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.1276 -DE/DX = 0.0 ! ! A3 A(3,2,9) 110.2405 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0986 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.1104 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.5982 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.2914 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4954 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8706 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.634 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.4668 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.6894 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.0792 -DE/DX = 0.0 ! ! A14 A(10,9,11) 109.9021 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.2752 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.4028 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -6.0 -DE/DX = 0.0017 ! ! D2 D(9,2,3,4) 174.6832 -DE/DX = 0.001 ! ! D3 D(1,2,9,10) -3.5595 -DE/DX = -0.0003 ! ! D4 D(1,2,9,11) 117.1017 -DE/DX = -0.0003 ! ! D5 D(1,2,9,12) -124.9274 -DE/DX = -0.0003 ! ! D6 D(3,2,9,10) 175.7362 -DE/DX = 0.0003 ! ! D7 D(3,2,9,11) -63.6026 -DE/DX = 0.0003 ! ! D8 D(3,2,9,12) 54.3683 -DE/DX = 0.0003 ! ! D9 D(2,3,4,5) 179.9081 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -0.0294 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 179.6621 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -0.3275 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.4076 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 179.6028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02376409 RMS(Int)= 0.01009636 Iteration 2 RMS(Cart)= 0.00056187 RMS(Int)= 0.01008940 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.01008939 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.01008939 Iteration 1 RMS(Cart)= 0.00903779 RMS(Int)= 0.00383914 Iteration 2 RMS(Cart)= 0.00343896 RMS(Int)= 0.00426750 Iteration 3 RMS(Cart)= 0.00130821 RMS(Int)= 0.00462140 Iteration 4 RMS(Cart)= 0.00049761 RMS(Int)= 0.00477682 Iteration 5 RMS(Cart)= 0.00018927 RMS(Int)= 0.00483857 Iteration 6 RMS(Cart)= 0.00007199 RMS(Int)= 0.00486242 Iteration 7 RMS(Cart)= 0.00002738 RMS(Int)= 0.00487155 Iteration 8 RMS(Cart)= 0.00001042 RMS(Int)= 0.00487503 Iteration 9 RMS(Cart)= 0.00000396 RMS(Int)= 0.00487635 Iteration 10 RMS(Cart)= 0.00000151 RMS(Int)= 0.00487685 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00487705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.300880 -1.353743 2.288453 2 6 0 -0.068798 -0.321192 1.721067 3 8 0 1.189282 0.204338 1.584896 4 6 0 2.250275 -0.494920 2.132216 5 6 0 3.481527 -0.025020 2.022590 6 1 0 4.302193 -0.576521 2.458561 7 1 0 3.695624 0.901748 1.506241 8 1 0 1.974743 -1.414638 2.628946 9 6 0 -1.084493 0.595010 1.100765 10 1 0 -2.069865 0.141470 1.167414 11 1 0 -1.080999 1.554800 1.621752 12 1 0 -0.827067 0.788667 0.058075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200813 0.000000 3 O 2.267862 1.370216 0.000000 4 C 2.696364 2.361636 1.383556 0.000000 5 C 4.017809 3.575394 2.344903 1.322424 0.000000 6 H 4.671327 4.440119 3.326146 2.079309 1.080609 7 H 4.655227 3.963913 2.602751 2.105127 1.082291 8 H 2.301762 2.489163 2.080403 1.080990 2.137546 9 C 2.412943 1.501944 2.357342 3.656845 4.699227 10 H 2.573265 2.127170 3.286378 4.472073 5.619341 11 H 3.084267 2.133954 2.641833 3.944530 4.844910 12 H 3.137097 2.138293 2.595821 3.926791 4.804726 6 7 8 9 10 6 H 0.000000 7 H 1.860139 0.000000 8 H 2.479615 3.096375 0.000000 9 C 5.677365 4.807079 3.966478 0.000000 10 H 6.541077 5.825262 4.573445 1.086784 0.000000 11 H 5.849917 4.822442 4.378306 1.092080 1.783755 12 H 5.825408 4.750232 4.394778 1.091317 1.787189 11 12 11 H 0.000000 12 H 1.759695 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4230769 2.2323690 1.8252324 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1277923512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= -0.012420 -0.031167 0.024271 Rot= 0.999967 0.007727 -0.001672 0.001931 Ang= 0.93 deg. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574882261 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000176441 -0.000645971 -0.001101736 2 6 -0.000387048 0.001695515 0.003060572 3 8 0.000048811 -0.000520927 -0.000758458 4 6 0.000011679 -0.000187474 -0.000127068 5 6 0.000004974 0.000053985 -0.000051144 6 1 -0.000000646 -0.000063454 -0.000161209 7 1 -0.000020089 0.000046170 0.000184298 8 1 -0.000018391 0.000181771 0.000134265 9 6 0.000199292 -0.000540154 -0.001208652 10 1 0.000011162 -0.000000981 0.000005352 11 1 0.000166280 -0.000159733 0.000106909 12 1 -0.000192465 0.000141252 -0.000083127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060572 RMS 0.000687160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753707 RMS 0.000303843 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00036 0.00517 0.02568 0.03199 0.04142 Eigenvalues --- 0.04765 0.05338 0.05548 0.10236 0.10550 Eigenvalues --- 0.12564 0.12950 0.13515 0.14331 0.19343 Eigenvalues --- 0.21008 0.23716 0.25813 0.33052 0.33463 Eigenvalues --- 0.34184 0.34996 0.35216 0.35700 0.36055 Eigenvalues --- 0.36738 0.43368 0.62072 0.921581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.69702138D-05 EMin= 3.61048027D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02587332 RMS(Int)= 0.00044385 Iteration 2 RMS(Cart)= 0.00048526 RMS(Int)= 0.00003242 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003242 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26921 0.00000 0.00000 0.00002 0.00002 2.26923 R2 2.58933 -0.00009 0.00000 -0.00032 -0.00032 2.58901 R3 2.83826 0.00002 0.00000 0.00013 0.00013 2.83840 R4 2.61454 -0.00004 0.00000 -0.00010 -0.00010 2.61444 R5 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R6 2.04277 -0.00009 0.00000 -0.00025 -0.00025 2.04253 R7 2.04205 -0.00003 0.00000 -0.00009 -0.00009 2.04197 R8 2.04523 -0.00005 0.00000 -0.00015 -0.00015 2.04508 R9 2.05372 -0.00001 0.00000 -0.00009 -0.00009 2.05363 R10 2.06373 -0.00009 0.00000 -0.00055 -0.00055 2.06318 R11 2.06229 0.00006 0.00000 0.00050 0.00050 2.06279 A1 2.15821 -0.00002 0.00000 0.00029 0.00017 2.15838 A2 2.20059 0.00012 0.00000 0.00075 0.00063 2.20122 A3 1.92400 -0.00007 0.00000 -0.00029 -0.00041 1.92359 A4 2.06116 0.00011 0.00000 0.00050 0.00050 2.06166 A5 2.09625 -0.00006 0.00000 -0.00035 -0.00035 2.09590 A6 2.00019 0.00001 0.00000 0.00002 0.00002 2.00021 A7 2.18674 0.00005 0.00000 0.00033 0.00033 2.18707 A8 2.08552 0.00000 0.00000 0.00009 0.00009 2.08561 A9 2.12704 0.00001 0.00000 0.00005 0.00005 2.12709 A10 2.07062 -0.00001 0.00000 -0.00014 -0.00014 2.07048 A11 1.91054 -0.00002 0.00000 -0.00048 -0.00049 1.91006 A12 1.91445 -0.00043 0.00000 0.00260 0.00260 1.91704 A13 1.92125 0.00045 0.00000 -0.00207 -0.00207 1.91918 A14 1.91815 0.00011 0.00000 0.00245 0.00245 1.92060 A15 1.92466 -0.00012 0.00000 -0.00216 -0.00217 1.92249 A16 1.87454 0.00001 0.00000 -0.00029 -0.00029 1.87425 D1 -0.00000 -0.00047 0.00000 0.00000 0.00000 0.00000 D2 3.11311 0.00075 0.00000 0.02727 0.02726 3.14038 D3 -0.08292 0.00073 0.00000 0.06629 0.06630 -0.01663 D4 2.02301 0.00058 0.00000 0.07063 0.07063 2.09364 D5 -2.20118 0.00060 0.00000 0.07061 0.07061 -2.13058 D6 3.08800 -0.00054 0.00000 0.03822 0.03822 3.12622 D7 -1.08925 -0.00068 0.00000 0.04255 0.04255 -1.04670 D8 0.96974 -0.00066 0.00000 0.04253 0.04253 1.01227 D9 3.14001 -0.00003 0.00000 0.00167 0.00167 -3.14150 D10 -0.00049 -0.00003 0.00000 0.00058 0.00058 0.00009 D11 3.13571 0.00015 0.00000 0.00604 0.00604 -3.14144 D12 -0.00571 0.00016 0.00000 0.00583 0.00583 0.00012 D13 -0.00711 0.00015 0.00000 0.00727 0.00727 0.00016 D14 3.13466 0.00016 0.00000 0.00705 0.00705 -3.14147 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.072262 0.001800 NO RMS Displacement 0.025876 0.001200 NO Predicted change in Energy=-3.928165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.299979 -1.360807 2.276915 2 6 0 -0.070290 -0.316011 1.731367 3 8 0 1.186830 0.213164 1.602355 4 6 0 2.250530 -0.496581 2.130445 5 6 0 3.480501 -0.021735 2.027960 6 1 0 4.304257 -0.584036 2.443725 7 1 0 3.690604 0.919583 1.537084 8 1 0 1.977919 -1.427333 2.607562 9 6 0 -1.084184 0.595238 1.100740 10 1 0 -2.073795 0.156472 1.196399 11 1 0 -1.059024 1.571618 1.588645 12 1 0 -0.841830 0.750428 0.047779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200824 0.000000 3 O 2.267822 1.370045 0.000000 4 C 2.696931 2.361795 1.383501 0.000000 5 C 4.018348 3.575288 2.344620 1.322426 0.000000 6 H 4.672279 4.440265 3.325926 2.079324 1.080563 7 H 4.655350 3.963428 2.602340 2.105091 1.082212 8 H 2.302731 2.489561 2.080263 1.080860 2.137615 9 C 2.413396 1.502014 2.356927 3.656868 4.698590 10 H 2.572173 2.126844 3.286289 4.471992 5.619027 11 H 3.106281 2.135675 2.624775 3.940069 4.831052 12 H 3.117685 2.137062 2.611670 3.931313 4.816627 6 7 8 9 10 6 H 0.000000 7 H 1.859956 0.000000 8 H 2.479888 3.096325 0.000000 9 C 5.677112 4.805643 3.967087 0.000000 10 H 6.540927 5.824664 4.573424 1.086737 0.000000 11 H 5.843183 4.794453 4.388043 1.091789 1.785009 12 H 5.831257 4.773845 4.387039 1.091579 1.786016 11 12 11 H 0.000000 12 H 1.759486 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4191028 2.2326679 1.8251897 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1293192776 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.002656 0.020177 0.004931 Rot= 0.999995 -0.003046 0.000600 -0.000710 Ang= -0.36 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574921646 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000038100 0.000023142 -0.000036008 2 6 -0.000030704 0.000034580 0.000014756 3 8 0.000002435 -0.000031494 0.000000429 4 6 0.000006367 0.000013147 0.000006932 5 6 0.000005681 -0.000004900 0.000002147 6 1 -0.000000492 0.000000768 0.000004812 7 1 -0.000003249 -0.000002145 -0.000002962 8 1 -0.000002153 -0.000005518 -0.000001988 9 6 0.000002468 -0.000004530 0.000010076 10 1 -0.000023378 0.000014207 -0.000007617 11 1 0.000004890 -0.000010412 0.000010583 12 1 0.000000035 -0.000026847 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038100 RMS 0.000015766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051567 RMS 0.000016524 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-05 DEPred=-3.93D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.8155D+00 4.2841D-01 Trust test= 1.00D+00 RLast= 1.43D-01 DXMaxT set to 1.08D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00517 0.02574 0.03201 0.04153 Eigenvalues --- 0.04762 0.05346 0.05551 0.10237 0.10550 Eigenvalues --- 0.12566 0.12953 0.13522 0.14327 0.19358 Eigenvalues --- 0.21011 0.23733 0.25818 0.33055 0.33464 Eigenvalues --- 0.34175 0.34998 0.35214 0.35700 0.36056 Eigenvalues --- 0.36738 0.43367 0.62072 0.921611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.51936393D-07 EMin= 3.56596321D-04 Quartic linear search produced a step of 0.02472. Iteration 1 RMS(Cart)= 0.00735765 RMS(Int)= 0.00004002 Iteration 2 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26923 -0.00004 0.00000 -0.00005 -0.00005 2.26918 R2 2.58901 -0.00000 -0.00001 0.00002 0.00001 2.58902 R3 2.83840 -0.00001 0.00000 -0.00006 -0.00005 2.83834 R4 2.61444 0.00001 -0.00000 -0.00003 -0.00003 2.61441 R5 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49903 R6 2.04253 0.00000 -0.00001 0.00001 0.00001 2.04254 R7 2.04197 0.00000 -0.00000 -0.00000 -0.00001 2.04196 R8 2.04508 -0.00000 -0.00000 0.00000 -0.00000 2.04508 R9 2.05363 0.00001 -0.00000 0.00002 0.00002 2.05366 R10 2.06318 -0.00000 -0.00001 -0.00017 -0.00018 2.06300 R11 2.06279 -0.00000 0.00001 0.00017 0.00018 2.06297 A1 2.15838 -0.00005 0.00000 -0.00011 -0.00011 2.15827 A2 2.20122 0.00001 0.00002 0.00007 0.00009 2.20130 A3 1.92359 0.00004 -0.00001 0.00004 0.00002 1.92361 A4 2.06166 -0.00001 0.00001 0.00003 0.00005 2.06170 A5 2.09590 0.00001 -0.00001 0.00006 0.00005 2.09596 A6 2.00021 -0.00001 0.00000 -0.00002 -0.00002 2.00020 A7 2.18707 -0.00000 0.00001 -0.00005 -0.00004 2.18703 A8 2.08561 0.00000 0.00000 -0.00002 -0.00002 2.08558 A9 2.12709 -0.00000 0.00000 -0.00002 -0.00002 2.12707 A10 2.07048 0.00000 -0.00000 0.00004 0.00004 2.07053 A11 1.91006 0.00004 -0.00001 0.00026 0.00025 1.91031 A12 1.91704 -0.00002 0.00006 0.00079 0.00086 1.91790 A13 1.91918 -0.00003 -0.00005 -0.00110 -0.00115 1.91803 A14 1.92060 -0.00001 0.00006 0.00079 0.00085 1.92146 A15 1.92249 -0.00001 -0.00005 -0.00084 -0.00089 1.92160 A16 1.87425 0.00002 -0.00001 0.00008 0.00007 1.87432 D1 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 D2 3.14038 -0.00001 0.00067 0.00047 0.00114 3.14152 D3 -0.01663 0.00001 0.00164 0.01385 0.01548 -0.00114 D4 2.09364 0.00001 0.00175 0.01549 0.01724 2.11088 D5 -2.13058 0.00001 0.00175 0.01541 0.01715 -2.11343 D6 3.12622 -0.00000 0.00094 0.01336 0.01431 3.14053 D7 -1.04670 0.00000 0.00105 0.01501 0.01606 -1.03064 D8 1.01227 0.00000 0.00105 0.01492 0.01597 1.02824 D9 -3.14150 0.00000 0.00004 0.00015 0.00019 -3.14131 D10 0.00009 0.00000 0.00001 0.00022 0.00024 0.00033 D11 -3.14144 -0.00000 0.00015 -0.00019 -0.00004 -3.14148 D12 0.00012 -0.00000 0.00014 -0.00015 -0.00001 0.00011 D13 0.00016 -0.00000 0.00018 -0.00026 -0.00008 0.00008 D14 -3.14147 -0.00000 0.00017 -0.00023 -0.00005 -3.14152 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.020825 0.001800 NO RMS Displacement 0.007358 0.001200 NO Predicted change in Energy=-2.979787D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.299181 -1.363827 2.271419 2 6 0 -0.070185 -0.316636 1.730241 3 8 0 1.186573 0.214098 1.604088 4 6 0 2.250592 -0.496858 2.129858 5 6 0 3.480207 -0.020488 2.030195 6 1 0 4.304168 -0.583803 2.444171 7 1 0 3.689775 0.923077 1.543424 8 1 0 1.978541 -1.429887 2.602839 9 6 0 -1.084306 0.595528 1.101373 10 1 0 -2.075457 0.162638 1.207419 11 1 0 -1.049938 1.575734 1.580753 12 1 0 -0.849248 0.740423 0.045195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200800 0.000000 3 O 2.267739 1.370049 0.000000 4 C 2.696853 2.361816 1.383484 0.000000 5 C 4.018273 3.575326 2.344643 1.322427 0.000000 6 H 4.672162 4.440274 3.325925 2.079309 1.080560 7 H 4.655285 3.963469 2.602374 2.105081 1.082211 8 H 2.302655 2.489585 2.080241 1.080864 2.137598 9 C 2.413400 1.501985 2.356927 3.656860 4.698613 10 H 2.572420 2.127008 3.286462 4.472194 5.619243 11 H 3.111539 2.136195 2.618508 3.935817 4.824121 12 H 3.112316 2.136280 2.617582 3.935186 4.823214 6 7 8 9 10 6 H 0.000000 7 H 1.859976 0.000000 8 H 2.479833 3.096308 0.000000 9 C 5.677109 4.805678 3.967082 0.000000 10 H 6.541126 5.824866 4.573645 1.086748 0.000000 11 H 5.837426 4.784583 4.387494 1.091691 1.785471 12 H 5.836639 4.783386 4.387275 1.091677 1.785550 11 12 11 H 0.000000 12 H 1.759534 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4194159 2.2326823 1.8252122 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1310392579 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262101/Gau-450002.chk" B after Tr= 0.001871 0.006257 -0.000954 Rot= 0.999999 -0.001151 0.000297 -0.000319 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.574921963 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008422 -0.000002045 0.000000127 2 6 -0.000008078 0.000008924 -0.000003260 3 8 0.000001317 0.000008146 -0.000000865 4 6 0.000004940 -0.000009235 0.000002268 5 6 -0.000002841 0.000000278 -0.000000096 6 1 0.000002257 0.000001091 0.000003007 7 1 0.000000210 -0.000001589 -0.000002033 8 1 -0.000001878 -0.000002126 0.000000204 9 6 0.000008001 0.000007670 -0.000002791 10 1 -0.000005255 0.000001362 -0.000001972 11 1 -0.000002933 -0.000004703 0.000005141 12 1 -0.000004164 -0.000007772 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009235 RMS 0.000004569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019475 RMS 0.000005503 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.17D-07 DEPred=-2.98D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.94D-02 DXMaxT set to 1.08D+00 ITU= 0 1 0 Eigenvalues --- 0.00034 0.00517 0.02573 0.03202 0.04153 Eigenvalues --- 0.04757 0.05346 0.05547 0.10241 0.10555 Eigenvalues --- 0.12568 0.12955 0.13459 0.14322 0.19364 Eigenvalues --- 0.21052 0.23634 0.25684 0.33030 0.33459 Eigenvalues --- 0.34084 0.34970 0.35183 0.35699 0.36050 Eigenvalues --- 0.36672 0.43370 0.62072 0.921651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.81925576D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06425 -0.06425 Iteration 1 RMS(Cart)= 0.00041872 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26918 0.00000 -0.00000 0.00001 0.00000 2.26919 R2 2.58902 0.00000 0.00000 0.00001 0.00001 2.58903 R3 2.83834 0.00000 -0.00000 0.00000 -0.00000 2.83834 R4 2.61441 0.00001 -0.00000 0.00004 0.00004 2.61444 R5 2.49903 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R6 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 R7 2.04196 0.00000 -0.00000 0.00001 0.00001 2.04197 R8 2.04508 -0.00000 -0.00000 -0.00000 -0.00000 2.04508 R9 2.05366 0.00000 0.00000 0.00001 0.00002 2.05367 R10 2.06300 -0.00000 -0.00001 -0.00001 -0.00002 2.06298 R11 2.06297 -0.00000 0.00001 -0.00001 0.00000 2.06297 A1 2.15827 -0.00002 -0.00001 -0.00005 -0.00006 2.15821 A2 2.20130 0.00000 0.00001 -0.00001 -0.00000 2.20130 A3 1.92361 0.00002 0.00000 0.00006 0.00006 1.92367 A4 2.06170 -0.00002 0.00000 -0.00008 -0.00008 2.06162 A5 2.09596 -0.00000 0.00000 -0.00001 -0.00001 2.09595 A6 2.00020 -0.00000 -0.00000 -0.00001 -0.00001 2.00018 A7 2.18703 0.00000 -0.00000 0.00002 0.00002 2.18705 A8 2.08558 0.00000 -0.00000 0.00002 0.00002 2.08560 A9 2.12707 -0.00000 -0.00000 -0.00001 -0.00001 2.12706 A10 2.07053 -0.00000 0.00000 -0.00001 -0.00001 2.07052 A11 1.91031 0.00000 0.00002 -0.00001 0.00001 1.91032 A12 1.91790 -0.00000 0.00006 0.00000 0.00006 1.91796 A13 1.91803 -0.00000 -0.00007 0.00001 -0.00007 1.91797 A14 1.92146 -0.00000 0.00005 -0.00004 0.00001 1.92147 A15 1.92160 -0.00000 -0.00006 -0.00005 -0.00011 1.92149 A16 1.87432 0.00001 0.00000 0.00009 0.00010 1.87442 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 3.14152 -0.00000 0.00007 0.00000 0.00008 -3.14159 D3 -0.00114 0.00000 0.00099 -0.00000 0.00099 -0.00015 D4 2.11088 -0.00000 0.00111 -0.00005 0.00105 2.11193 D5 -2.11343 0.00000 0.00110 0.00006 0.00117 -2.11226 D6 3.14053 -0.00000 0.00092 -0.00001 0.00091 3.14144 D7 -1.03064 -0.00000 0.00103 -0.00006 0.00097 -1.02966 D8 1.02824 0.00000 0.00103 0.00006 0.00109 1.02933 D9 -3.14131 0.00000 0.00001 -0.00026 -0.00025 -3.14155 D10 0.00033 -0.00000 0.00002 -0.00030 -0.00028 0.00004 D11 -3.14148 -0.00000 -0.00000 -0.00012 -0.00012 3.14159 D12 0.00011 -0.00000 -0.00000 -0.00011 -0.00011 0.00001 D13 0.00008 -0.00000 -0.00001 -0.00007 -0.00008 -0.00000 D14 -3.14152 -0.00000 -0.00000 -0.00006 -0.00007 -3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-4.781163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2008 -DE/DX = 0.0 ! ! R2 R(2,3) 1.37 -DE/DX = 0.0 ! ! R3 R(2,9) 1.502 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3835 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3224 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0809 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6598 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.1253 -DE/DX = 0.0 ! ! A3 A(3,2,9) 110.2149 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.1268 -DE/DX = 0.0 ! ! A5 A(3,4,5) 120.0896 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.6028 -DE/DX = 0.0 ! ! A7 A(5,4,8) 125.3076 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4952 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.8724 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.6324 -DE/DX = 0.0 ! ! A11 A(2,9,10) 109.4525 -DE/DX = 0.0 ! ! A12 A(2,9,11) 109.8877 -DE/DX = 0.0 ! ! A13 A(2,9,12) 109.8953 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.0914 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.0997 -DE/DX = 0.0 ! ! A16 A(11,9,12) 107.3908 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) -180.0042 -DE/DX = 0.0 ! ! D3 D(1,2,9,10) -0.0655 -DE/DX = 0.0 ! ! D4 D(1,2,9,11) 120.9444 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -121.0904 -DE/DX = 0.0 ! ! D6 D(3,2,9,10) 179.9389 -DE/DX = 0.0 ! ! D7 D(3,2,9,11) -59.0512 -DE/DX = 0.0 ! ! D8 D(3,2,9,12) 58.9139 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -179.9835 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.0186 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0067 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0065 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0043 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -306.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.574922 -0.574779 -0.574349 -0.573631 -0.572630 R1 1.200913 1.200766 1.200629 1.200372 1.200024 R2 1.369728 1.370159 1.370620 1.371469 1.372643 R3 1.502004 1.501944 1.501778 1.501563 1.501283 R4 1.383682 1.383509 1.383450 1.383322 1.383129 R5 1.322388 1.322413 1.322390 1.322370 1.322352 R6 1.080860 1.080904 1.081033 1.081237 1.081506 R7 1.080556 1.080562 1.080548 1.080526 1.080499 R8 1.082204 1.082205 1.082190 1.082169 1.082142 R9 1.086757 1.086782 1.086837 1.086897 1.086933 R10 1.091677 1.091291 1.091038 1.090920 1.090924 R11 1.091677 1.092073 1.092352 1.092526 1.092639 A1 123.653459 123.627683 123.547187 123.420000 123.265005 A2 126.105384 126.125432 126.134169 126.156550 126.181445 A3 110.241158 110.242975 110.301441 110.381447 110.475717 A4 118.105307 118.101089 118.035802 117.948613 117.854966 A5 120.068588 120.109220 120.173409 120.273765 120.400022 A6 114.588702 114.598792 114.584739 114.564406 114.539839 A7 125.342710 125.291964 125.241701 125.161450 125.059283 A8 119.502959 119.495688 119.492502 119.487358 119.477848 A9 121.852991 121.871697 121.868953 121.863121 121.858105 A10 118.644049 118.632614 118.638542 118.649518 118.664044 A11 109.434053 109.466328 109.505870 109.561962 109.634441 A12 109.898565 110.082658 110.192483 110.218714 110.181462 A13 109.898565 109.686900 109.535767 109.450761 109.411363 A14 110.093883 110.279170 110.403167 110.471771 110.506171 A15 110.093883 109.897175 109.765454 109.704229 109.705525 A16 107.399050 107.403379 107.409111 107.400890 107.366266 D1 0.000000 5.999977 11.999982 17.999976 23.999969 D2 180.000000 -174.680594 -169.427154 -164.228552 -159.031195 D3 0.000000 3.593184 6.110301 7.329061 7.574613 D4 121.008064 124.967837 127.734848 129.092482 129.404188 D5 -121.008064 -117.060062 -114.311698 -112.999835 -112.776215 D6 180.000000 -175.705242 -172.416976 -170.367165 -169.285244 D7 -58.991936 -54.330589 -50.792429 -48.603744 -47.455669 D8 58.991936 63.641512 67.161025 69.303939 70.363928 D9 180.000000 -179.885406 -179.990570 179.539249 178.633779 D10 0.000000 0.061082 -0.124699 -0.673305 -1.686230 D11 180.000000 -179.658475 -179.359555 -179.133814 -179.005271 D12 0.000000 0.333098 0.620259 0.844255 0.975668 D13 0.000000 0.401136 0.789784 1.102650 1.350359 D14 180.000000 -179.607291 -179.230402 -178.919281 -178.668701 6 7 8 9 10 Eigenvalues -- -0.571367 -0.569877 -0.568211 -0.566432 -0.564614 R1 1.199479 1.198945 1.198213 1.197431 1.196547 R2 1.374226 1.376284 1.378729 1.381421 1.384328 R3 1.501121 1.500677 1.500375 1.500018 1.499743 R4 1.382771 1.382374 1.381888 1.381209 1.380531 R5 1.322331 1.322388 1.322446 1.322557 1.322680 R6 1.081813 1.082214 1.082616 1.083049 1.083477 R7 1.080500 1.080445 1.080417 1.080395 1.080383 R8 1.082086 1.082073 1.082041 1.082012 1.081993 R9 1.087054 1.086999 1.087033 1.087063 1.087099 R10 1.090940 1.091117 1.091251 1.091424 1.091583 R11 1.092618 1.092733 1.092770 1.092797 1.092807 A1 123.110226 122.901537 122.710636 122.511243 122.307569 A2 126.184294 126.240286 126.267073 126.291462 126.321047 A3 110.581443 110.690139 110.811106 110.952521 111.106928 A4 117.776904 117.694336 117.637175 117.597839 117.560677 A5 120.552753 120.704039 120.861293 121.024136 121.179099 A6 114.522461 114.504385 114.499316 114.513101 114.536095 A7 124.923308 124.788476 124.634246 124.454656 124.272707 A8 119.476423 119.452179 119.443094 119.424403 119.417584 A9 121.846977 121.846382 121.833909 121.826779 121.815235 A10 118.676598 118.701428 118.722917 118.748522 118.766412 A11 109.714834 109.803496 109.895248 109.987057 110.079609 A12 110.082645 109.986456 109.865945 109.740562 109.610758 A13 109.404209 109.410245 109.423663 109.449356 109.465088 A14 110.493689 110.513372 110.508618 110.489148 110.469812 A15 109.744870 109.820424 109.897913 109.988654 110.079078 A16 107.363171 107.265634 107.204722 107.137360 107.083262 D1 30.000079 35.999951 41.999927 47.999914 53.999927 D2 -153.824009 -148.445434 -142.979011 -137.355776 -131.562264 D3 7.094846 6.271870 5.265861 4.066021 2.917103 D4 128.897320 128.094266 127.063725 125.817673 124.620113 D5 -113.349586 -114.324344 -115.491567 -116.877395 -118.206736 D6 -168.936337 -169.100138 -169.537604 -170.329872 -171.247230 D7 -47.133863 -47.277743 -47.739740 -48.578220 -49.544220 D8 70.619231 70.303648 69.704968 68.726713 67.628931 D9 177.340747 175.577448 173.618473 171.520991 169.379353 D10 -3.080233 -5.033251 -7.169536 -9.470225 -11.833953 D11 -178.953109 -179.091705 -179.301165 -179.609064 -179.998831 D12 1.033436 0.948195 0.802768 0.591312 0.324078 D13 1.514020 1.584928 1.570334 1.484693 1.336848 D14 -178.499436 -178.375171 -178.325733 -178.314931 -178.340242 11 12 13 14 15 Eigenvalues -- -0.562836 -0.561178 -0.559712 -0.558499 -0.557581 R1 1.195627 1.194708 1.193870 1.193113 1.192514 R2 1.387365 1.390246 1.392874 1.395061 1.396574 R3 1.499517 1.499312 1.499240 1.499333 1.499569 R4 1.379691 1.378922 1.378111 1.377382 1.376738 R5 1.322863 1.323038 1.323261 1.323476 1.323651 R6 1.083922 1.084335 1.084694 1.085013 1.085274 R7 1.080370 1.080370 1.080379 1.080388 1.080394 R8 1.081976 1.081967 1.081966 1.081969 1.081985 R9 1.087138 1.087179 1.087208 1.087223 1.087236 R10 1.091743 1.091912 1.092057 1.092197 1.092342 R11 1.092818 1.092826 1.092824 1.092798 1.092741 A1 122.097677 121.876539 121.651764 121.419568 121.183657 A2 126.354926 126.388668 126.417120 126.434839 126.431566 A3 111.279569 111.480113 111.702151 111.949910 112.223905 A4 117.536865 117.483526 117.445150 117.386756 117.358640 A5 121.334348 121.480318 121.611570 121.731548 121.831799 A6 114.573695 114.617182 114.671072 114.729264 114.788299 A7 124.074963 123.879419 123.687195 123.501251 123.334158 A8 119.411298 119.406804 119.413948 119.419814 119.439180 A9 121.799486 121.784689 121.767560 121.744745 121.722821 A10 118.787540 118.805396 118.813340 118.827786 118.827679 A11 110.164821 110.246178 110.309863 110.352984 110.376576 A12 109.486519 109.375822 109.280251 109.190848 109.112235 A13 109.490608 109.524850 109.561745 109.621894 109.716693 A14 110.444685 110.409012 110.366589 110.320203 110.259351 A15 110.165031 110.238778 110.309177 110.365216 110.402699 A16 107.031272 106.983597 106.946548 106.919991 106.901729 D1 59.999938 65.999935 71.999969 77.999973 83.999982 D2 -125.593167 -119.450248 -113.164714 -106.772534 -100.326393 D3 1.705221 0.562216 -0.563889 -1.652582 -2.693358 D4 123.351077 122.143971 120.943795 119.767000 118.614865 D5 -119.595774 -120.904618 -122.183383 -123.409285 -124.574697 D6 -172.410497 -173.687529 -175.099649 -176.589621 -178.092463 D7 -50.764641 -52.105773 -53.591964 -55.170038 -56.784240 D8 66.288507 64.845637 63.280858 61.653676 60.026197 D9 167.289886 165.325458 163.591793 162.192359 161.292078 D10 -14.151085 -16.357425 -18.335919 -19.973749 -21.090621 D11 179.544170 179.043707 178.526669 178.023176 177.566907 D12 0.021095 -0.306709 -0.637621 -0.958250 -1.250470 D13 1.126300 0.886575 0.632015 0.382708 0.156170 D14 -178.396775 -178.463841 -178.532275 -178.598718 -178.661207 16 17 18 19 20 Eigenvalues -- -0.556980 -0.556697 -0.556712 -0.556986 -0.557465 R1 1.192085 1.191862 1.191825 1.191963 1.192300 R2 1.397325 1.397217 1.396399 1.394757 1.392737 R3 1.500027 1.500654 1.501507 1.502481 1.503506 R4 1.376219 1.375781 1.375567 1.375402 1.375467 R5 1.323786 1.323880 1.323873 1.323823 1.323724 R6 1.085448 1.085532 1.085520 1.085431 1.085234 R7 1.080399 1.080380 1.080393 1.080355 1.080372 R8 1.081994 1.082011 1.081994 1.082013 1.082000 R9 1.087225 1.087195 1.087161 1.087099 1.087037 R10 1.092469 1.092584 1.092692 1.092779 1.092824 R11 1.092653 1.092530 1.092321 1.092079 1.091782 A1 120.945085 120.706068 120.458143 120.208922 119.950389 A2 126.396631 126.324632 126.214622 126.064078 125.883696 A3 112.528908 112.865026 113.239202 113.647441 114.088128 A4 117.380553 117.482949 117.708254 118.055264 118.515021 A5 121.909896 121.952795 121.970694 121.936689 121.876389 A6 114.853919 114.931568 115.008837 115.094714 115.171034 A7 123.183229 123.056912 122.957133 122.901913 122.879009 A8 119.453599 119.481695 119.482743 119.511949 119.530307 A9 121.704197 121.669538 121.679906 121.642025 121.631364 A10 118.829486 118.834323 118.822170 118.830801 118.823243 A11 110.367589 110.328459 110.244358 110.128583 109.968863 A12 109.046118 108.988546 108.924482 108.877618 108.850654 A13 109.845454 110.019037 110.260235 110.539867 110.851162 A14 110.194837 110.127669 110.061959 109.991040 109.942729 A15 110.423812 110.420387 110.391785 110.344580 110.252236 A16 106.891206 106.886069 106.890189 106.894916 106.916550 D1 90.000005 96.000041 102.000037 108.000025 114.000031 D2 -93.880280 -87.485233 -81.205034 -75.050700 -69.021197 D3 -3.659325 -4.493048 -5.334618 -5.995249 -6.302704 D4 117.520728 116.542508 115.526696 114.677654 114.196145 D5 -125.646412 -126.565337 -127.475810 -128.186235 -128.477501 D6 -179.524411 179.226684 178.089950 177.266424 176.928492 D7 -58.344358 -59.737761 -61.048735 -62.060673 -62.572659 D8 58.488503 57.154394 55.948759 55.075439 54.753694 D9 161.017698 161.432378 162.325785 163.455265 163.795695 D10 -21.549907 -21.274883 -20.488491 -19.433801 -19.239160 D11 177.189497 176.912822 176.729959 176.615502 176.451377 D12 -1.497719 -1.688260 -1.835698 -1.948250 -2.118788 D13 -0.026577 -0.157878 -0.230289 -0.268088 -0.277824 D14 -178.713793 -178.758960 -178.795946 -178.831840 -178.847989 21 22 23 24 25 Eigenvalues -- -0.558087 -0.558807 -0.559634 -0.560567 -0.561473 R1 1.192762 1.193300 1.193905 1.194523 1.195113 R2 1.390389 1.387889 1.384894 1.381894 1.379575 R3 1.504518 1.505556 1.507235 1.508766 1.509373 R4 1.375668 1.375951 1.376109 1.376168 1.376409 R5 1.323594 1.323458 1.323415 1.323394 1.323322 R6 1.085000 1.084709 1.084234 1.083705 1.083318 R7 1.080391 1.080422 1.080438 1.080422 1.080438 R8 1.082009 1.082023 1.082027 1.082009 1.082004 R9 1.086946 1.086843 1.087044 1.087365 1.087352 R10 1.092747 1.092299 1.090946 1.090256 1.090257 R11 1.091582 1.091765 1.092775 1.093175 1.093167 A1 119.686622 119.427947 119.222037 119.014144 118.788842 A2 125.692505 125.516298 125.240773 124.875133 124.644059 A3 114.544161 114.992466 115.514100 116.100849 116.557688 A4 119.062205 119.635188 119.984410 120.297621 120.749501 A5 121.796177 121.696016 121.548782 121.357730 121.199431 A6 115.233272 115.302318 115.453052 115.654592 115.797918 A7 122.885372 122.903721 122.906200 122.912329 122.929054 A8 119.559925 119.590087 119.614220 119.615735 119.630709 A9 121.608193 121.587021 121.569659 121.563578 121.553152 A10 118.816890 118.808069 118.802225 118.809156 118.806467 A11 109.766908 109.485180 109.006704 108.573671 108.330359 A12 108.939178 109.372383 110.620253 111.455537 111.704886 A13 111.089308 111.051715 110.375149 110.049068 110.089861 A14 109.968374 110.193517 110.648095 110.673781 110.581547 A15 110.085155 109.691086 108.715133 108.135182 108.050444 A16 106.943329 107.018595 107.449803 107.899651 108.022561 D1 120.000043 126.000051 132.000064 138.000068 144.000040 D2 -63.005301 -56.734208 -49.656276 -43.087097 -37.063798 D3 -5.388427 -0.906614 11.648925 19.472873 20.238084 D4 115.073646 119.927153 133.526267 141.629810 142.275053 D5 -127.374130 -122.183111 -107.688259 -98.702691 -97.714382 D6 177.826528 -177.980636 -166.581132 -159.368261 -158.628629 D7 -61.711400 -57.146869 -44.703790 -37.211325 -36.591659 D8 55.840825 60.742867 74.081684 82.456175 83.418905 D9 163.074927 161.609856 161.877123 164.384794 164.647002 D10 -20.189895 -21.889759 -21.513407 -18.683605 -18.384496 D11 176.213962 175.958998 176.012226 176.384939 176.522688 D12 -2.360606 -2.623519 -2.615263 -2.364894 -2.332329 D13 -0.268898 -0.272239 -0.340967 -0.320111 -0.225304 D14 -178.843466 -178.854756 -178.968456 -179.069944 -179.080320 26 27 28 29 30 Eigenvalues -- -0.562276 -0.562939 -0.563444 -0.563782 -0.563955 R1 1.195662 1.196148 1.196574 1.196922 1.197213 R2 1.377596 1.375966 1.374638 1.373614 1.372811 R3 1.509615 1.509701 1.509683 1.509617 1.509578 R4 1.376676 1.376937 1.377085 1.377086 1.376802 R5 1.323253 1.323202 1.323184 1.323199 1.323289 R6 1.082957 1.082622 1.082271 1.081926 1.081502 R7 1.080455 1.080474 1.080485 1.080483 1.080457 R8 1.081998 1.081980 1.081964 1.081942 1.081894 R9 1.087212 1.087036 1.086847 1.086663 1.086511 R10 1.090427 1.090646 1.090898 1.091171 1.091498 R11 1.093120 1.093045 1.092959 1.092834 1.092615 A1 118.557272 118.340595 118.138151 117.954919 117.792753 A2 124.466952 124.317572 124.173170 124.040176 123.899124 A3 116.965907 117.331916 117.679839 117.998316 118.304965 A4 121.246421 121.727618 122.197611 122.639849 123.089345 A5 121.049879 120.904768 120.758744 120.611753 120.457827 A6 115.931684 116.066388 116.218730 116.387263 116.590698 A7 122.943368 122.953582 122.951940 122.941511 122.916377 A8 119.640439 119.643665 119.643133 119.638241 119.613989 A9 121.542786 121.533776 121.530948 121.530984 121.540917 A10 118.808741 118.816083 118.820965 118.827394 118.843415 A11 108.160730 108.028789 107.914719 107.811727 107.707203 A12 111.784426 111.785592 111.743207 111.659095 111.538467 A13 110.214409 110.369664 110.542010 110.740835 110.981669 A14 110.482325 110.368510 110.228098 110.047375 109.776240 A15 108.103192 108.213674 108.366029 108.558004 108.805353 A16 108.036663 108.021435 108.001098 107.986054 108.000401 D1 150.000050 156.000038 162.000021 168.000015 174.000006 D2 -31.091256 -25.095623 -19.035972 -12.895578 -6.620965 D3 18.813560 16.474013 13.633710 10.284926 6.256911 D4 140.662485 138.092930 134.975283 131.282349 126.777843 D5 -99.173169 -101.655970 -104.710323 -108.343104 -112.746281 D6 -160.023796 -162.358395 -165.262084 -168.760388 -173.081254 D7 -38.174871 -40.739478 -43.920510 -47.762965 -52.560322 D8 81.989476 79.511622 76.393883 72.611582 67.915555 D9 164.153836 163.569316 163.461244 164.210743 167.453846 D10 -18.906885 -19.494607 -19.505699 -18.512745 -14.638923 D11 176.608233 176.723726 176.924428 177.262471 177.949013 D12 -2.348178 -2.339407 -2.256167 -2.060675 -1.574222 D13 -0.111594 0.003945 0.096601 0.169742 0.178370 D14 -179.068005 -179.059188 -179.083994 -179.153405 -179.344865 31 32 33 34 35 Eigenvalues -- -0.563993 -0.563954 -0.563782 -0.563445 -0.562940 R1 1.197414 1.197215 1.196924 1.196564 1.196148 R2 1.372289 1.372809 1.373613 1.374652 1.375980 R3 1.509628 1.509573 1.509605 1.509670 1.509683 R4 1.376195 1.376797 1.377087 1.377076 1.376927 R5 1.323443 1.323290 1.323202 1.323186 1.323201 R6 1.081064 1.081503 1.081927 1.082283 1.082627 R7 1.080405 1.080455 1.080483 1.080484 1.080474 R8 1.081843 1.081894 1.081940 1.081968 1.081988 R9 1.086410 1.086511 1.086665 1.086837 1.087033 R10 1.092083 1.092617 1.092837 1.092973 1.093049 R11 1.092078 1.091499 1.091172 1.090893 1.090641 A1 117.677281 117.791442 117.954141 118.137535 118.339970 A2 123.772818 123.897805 124.040547 124.177975 124.317313 A3 118.549902 118.307641 117.998687 117.675604 117.332790 A4 123.477039 123.091807 122.643161 122.196600 121.727896 A5 120.331114 120.456373 120.611855 120.757531 120.904532 A6 116.784907 116.592652 116.389121 116.220519 116.068165 A7 122.883978 122.916592 122.939428 122.951094 122.951982 A8 119.581670 119.613653 119.636014 119.644884 119.647056 A9 121.558773 121.540485 121.530964 121.530156 121.534698 A10 118.859557 118.844213 118.829626 118.820010 118.811745 A11 107.610999 107.707443 107.813324 107.915180 108.028311 A12 111.315426 110.980808 110.740969 110.541666 110.366057 A13 111.318165 111.539230 111.657626 111.743031 111.788252 A14 109.263503 108.807188 108.558768 108.367822 108.212931 A15 109.265986 109.773534 110.046733 110.234712 110.371397 A16 108.037671 108.001114 107.985714 107.992951 108.020616 D1 179.999998 -173.999999 -168.000012 -162.000013 -156.000028 D2 0.000527 6.616447 12.898074 19.038613 25.096149 D3 -0.014801 -6.247055 -10.276836 -13.619751 -16.506467 D4 119.682086 112.758021 108.353167 104.726534 101.620287 D5 -119.716338 -126.765268 -131.273611 -134.969742 -138.130335 D6 179.984635 173.095934 168.765809 165.273166 162.325387 D7 -60.318478 -67.898990 -72.604188 -76.380550 -79.547859 D8 60.283098 52.577722 47.769034 43.923174 40.701520 D9 -179.966825 -167.580736 -164.181918 -163.423293 -163.545443 D10 0.038039 14.490611 18.544421 19.549315 19.519732 D11 -179.995155 -177.966952 -177.258862 -176.921899 -176.720417 D12 0.003719 1.560395 2.062784 2.259019 2.340903 D13 -0.000326 -0.173456 -0.169062 -0.100051 -0.001867 D14 179.998548 179.353891 179.152585 179.080867 179.059452 36 37 38 39 40 Eigenvalues -- -0.562276 -0.561474 -0.560567 -0.559633 -0.558807 R1 1.195655 1.195117 1.194523 1.193899 1.193292 R2 1.377616 1.379550 1.381904 1.384903 1.387881 R3 1.509609 1.509355 1.508763 1.507227 1.505581 R4 1.376692 1.376396 1.376170 1.376110 1.375952 R5 1.323249 1.323322 1.323394 1.323415 1.323460 R6 1.082968 1.083307 1.083706 1.084236 1.084710 R7 1.080458 1.080435 1.080422 1.080437 1.080424 R8 1.081997 1.082003 1.082010 1.082028 1.082019 R9 1.087214 1.087353 1.087368 1.087035 1.086853 R10 1.093115 1.093160 1.093169 1.092760 1.091785 R11 1.090420 1.090257 1.090248 1.090963 1.092272 A1 118.558760 118.784840 119.014577 119.220385 119.428051 A2 124.471815 124.639564 124.873728 125.244899 125.518049 A3 116.959530 116.566240 116.101911 115.511409 114.991150 A4 121.239642 120.765108 120.295527 119.990381 119.632808 A5 121.052334 121.197374 121.356595 121.548060 121.698449 A6 115.926824 115.797723 115.654782 115.453863 115.301253 A7 122.945019 122.931224 122.913185 122.905992 122.902807 A8 119.640874 119.629642 119.618325 119.612749 119.589134 A9 121.541928 121.551708 121.561591 121.568914 121.586790 A10 118.809118 118.809004 118.808586 118.804407 118.809266 A11 108.162651 108.330525 108.572031 109.010256 109.482026 A12 110.214156 110.091132 110.044168 110.380884 111.039774 A13 111.782707 111.704908 111.462451 110.610194 109.384416 A14 108.102100 108.050308 108.129191 108.723951 109.678155 A15 110.484194 110.579146 110.674797 110.646942 110.199809 A16 108.035940 108.023638 107.903816 107.443168 107.028735 D1 -150.000041 -144.000022 -138.000074 -132.000047 -126.000028 D2 31.092662 37.060703 43.082167 49.664017 56.722505 D3 -18.809890 -20.176862 -19.536959 -11.535113 0.756596 D4 99.176513 97.776261 98.627554 107.818546 122.007076 D5 -140.661355 -142.210951 -141.698513 -133.406920 -120.090432 D6 160.025925 158.693184 159.309449 166.686572 177.843108 D7 -81.987672 -83.353692 -82.526038 -73.959770 -60.906412 D8 38.174461 36.659095 37.147895 44.814764 56.996080 D9 -164.016960 -164.627804 -164.346044 -161.866725 -161.637805 D10 19.059056 18.405315 18.724139 21.526020 21.853757 D11 -176.595239 -176.521128 -176.382548 -176.010763 -175.966038 D12 2.358190 2.335424 2.369020 2.615054 2.617133 D13 0.107995 0.225039 0.320559 0.340079 0.273880 D14 179.061424 179.081592 179.072127 178.965897 178.857051 41 42 43 44 45 Eigenvalues -- -0.558086 -0.557464 -0.556985 -0.556711 -0.556697 R1 1.192760 1.192307 1.191972 1.191827 1.191850 R2 1.390377 1.392706 1.394771 1.396353 1.397254 R3 1.504531 1.503504 1.502469 1.501496 1.500675 R4 1.375671 1.375474 1.375433 1.375559 1.375807 R5 1.323593 1.323728 1.323826 1.323878 1.323867 R6 1.084997 1.085230 1.085420 1.085522 1.085537 R7 1.080392 1.080371 1.080368 1.080381 1.080392 R8 1.082005 1.081995 1.081998 1.082002 1.082005 R9 1.086950 1.087035 1.087095 1.087157 1.087195 R10 1.091580 1.091794 1.092089 1.092332 1.092518 R11 1.092737 1.092814 1.092781 1.092689 1.092592 A1 119.685355 119.950460 120.209599 120.460353 120.704540 A2 125.693338 125.882151 126.064098 126.214920 126.326425 A3 114.544860 114.089731 113.646711 113.236766 112.864606 A4 119.065832 118.518561 118.052120 117.709085 117.486622 A5 121.795323 121.876348 121.937516 121.965234 121.954554 A6 115.233947 115.169659 115.091306 115.008175 114.926437 A7 122.885611 122.880256 122.903996 122.963385 123.060168 A8 119.556329 119.527529 119.507725 119.489536 119.475884 A9 121.609462 121.629592 121.645842 121.663559 121.680355 A10 118.819265 118.827786 118.831126 118.831717 118.829261 A11 109.767819 109.968808 110.129705 110.247381 110.324823 A12 111.085745 110.841319 110.537071 110.253685 110.022007 A13 108.940573 108.860118 108.876350 108.929152 108.985928 A14 110.079832 110.244123 110.340002 110.393166 110.422333 A15 109.970512 109.948041 109.996503 110.059916 110.128807 A16 106.947961 106.920225 106.897090 106.889614 106.886367 D1 -120.000045 -114.000023 -108.000036 -102.000021 -96.000030 D2 63.000075 69.018749 75.051340 81.203745 87.487756 D3 5.330471 6.247259 5.990235 5.311751 4.512808 D4 127.307712 128.405200 128.174338 127.452325 126.587109 D5 -115.135640 -114.263967 -114.689280 -115.551880 -116.520208 D6 -177.878969 -176.981244 -177.272113 -178.111359 -179.209749 D7 -55.901727 -54.823304 -55.088010 -55.970784 -57.135449 D8 61.654920 62.507529 62.048372 61.025011 59.757234 D9 -163.070817 -163.796072 -163.369881 -162.315282 -161.363534 D10 20.192851 19.242211 19.529882 20.495919 21.346321 D11 -176.215542 -176.451506 -176.603255 -176.730584 -176.905094 D12 2.361356 2.118428 1.956602 1.834893 1.693179 D13 0.268572 0.273916 0.268634 0.232755 0.162568 D14 178.845470 178.843849 178.828491 178.798232 178.760840 46 47 48 49 50 Eigenvalues -- -0.556981 -0.557583 -0.558501 -0.559714 -0.561178 R1 1.192092 1.192515 1.193116 1.193868 1.194724 R2 1.397330 1.396579 1.395049 1.392885 1.390251 R3 1.500031 1.499580 1.499330 1.499253 1.499324 R4 1.376225 1.376742 1.377372 1.378095 1.378888 R5 1.323794 1.323650 1.323468 1.323264 1.323054 R6 1.085450 1.085273 1.085017 1.084694 1.084321 R7 1.080398 1.080394 1.080385 1.080376 1.080370 R8 1.081992 1.081983 1.081972 1.081966 1.081966 R9 1.087232 1.087236 1.087228 1.087208 1.087177 R10 1.092650 1.092736 1.092792 1.092824 1.092833 R11 1.092465 1.092342 1.092203 1.092053 1.091900 A1 120.947606 121.185030 121.420426 121.651563 121.876879 A2 126.397593 126.430206 126.433802 126.415196 126.386132 A3 112.525419 112.223381 111.949761 111.704375 111.482675 A4 117.376103 117.358976 117.391679 117.442939 117.491613 A5 121.911003 121.829350 121.729124 121.610982 121.478402 A6 114.848985 114.787207 114.726854 114.671286 114.618927 A7 123.186664 123.337606 123.506100 123.687610 123.879589 A8 119.453126 119.439265 119.424233 119.413699 119.408553 A9 121.701811 121.721593 121.743374 121.764863 121.784562 A10 118.832360 118.828805 118.824733 118.816287 118.803760 A11 110.367865 110.375431 110.354146 110.307609 110.242964 A12 109.844781 109.718944 109.627148 109.563837 109.520855 A13 109.045233 109.111277 109.189721 109.281355 109.382239 A14 110.423937 110.404337 110.364105 110.306385 110.237699 A15 110.192557 110.256900 110.316781 110.368440 110.410972 A16 106.894707 106.902446 106.919221 106.946676 106.983635 D1 -90.000031 -83.999976 -77.999943 -71.999938 -65.999964 D2 93.880323 100.333323 106.776608 113.163728 119.446453 D3 3.676163 2.710001 1.661833 0.549963 -0.588030 D4 125.663141 124.594128 123.421354 122.165890 120.872806 D5 -117.500672 -118.593841 -119.753511 -120.959301 -122.174334 D6 179.541233 178.101890 176.594694 175.086923 173.665898 D7 -58.471790 -60.013983 -61.645784 -63.297150 -64.873266 D8 58.364398 56.798048 55.179351 53.577659 52.079595 D9 -160.917904 -161.242743 -162.178623 -163.627448 -165.379895 D10 21.659111 21.142281 19.986962 18.298939 16.303007 D11 -177.184387 -177.561036 -178.019843 -178.528411 -179.047496 D12 1.503637 1.255382 0.961214 0.635941 0.301568 D13 0.021261 -0.152952 -0.378983 -0.632317 -0.890363 D14 178.709285 178.663466 178.602074 178.532035 178.458702 51 52 53 54 55 Eigenvalues -- -0.562835 -0.564613 -0.566431 -0.568211 -0.569877 R1 1.195598 1.196550 1.197427 1.198234 1.198944 R2 1.387536 1.384332 1.381412 1.378694 1.376295 R3 1.499403 1.499753 1.500044 1.500362 1.500685 R4 1.379630 1.380505 1.381231 1.381867 1.382394 R5 1.322858 1.322685 1.322551 1.322451 1.322388 R6 1.083917 1.083486 1.083050 1.082619 1.082209 R7 1.080370 1.080382 1.080397 1.080419 1.080445 R8 1.081981 1.081992 1.082013 1.082042 1.082073 R9 1.087181 1.087099 1.087063 1.087029 1.086997 R10 1.092765 1.092809 1.092791 1.092767 1.092737 R11 1.091762 1.091581 1.091417 1.091258 1.091114 A1 122.060946 122.308735 122.512052 122.711468 122.904595 A2 126.404295 126.319391 126.292401 126.264862 126.238548 A3 111.266962 111.107400 110.950389 110.812152 110.688420 A4 117.532110 117.563890 117.595172 117.639712 117.696333 A5 121.341028 121.181230 121.023084 120.861791 120.701552 A6 114.577629 114.537130 114.513407 114.502612 114.504954 A7 124.064157 124.269614 124.455406 124.630441 124.790420 A8 119.408556 119.416435 119.426711 119.439699 119.453544 A9 121.801452 121.815288 121.826858 121.836532 121.844395 A10 118.788341 118.767497 118.746136 118.723687 118.702050 A11 110.186338 110.077829 109.987243 109.894227 109.803096 A12 109.494674 109.467551 109.445752 109.426295 109.411019 A13 109.463590 109.611912 109.737383 109.864986 109.986570 A14 110.165295 110.077607 109.988309 109.900665 109.819149 A15 110.425150 110.469606 110.490857 110.505688 110.514746 A16 107.047503 107.083201 107.142625 107.204333 107.265044 D1 -60.000043 -53.999965 -47.999949 -41.999922 -35.999961 D2 125.589584 131.562521 137.359895 142.983053 148.450789 D3 -1.610127 -2.911228 -4.104630 -5.244036 -6.272139 D4 119.707544 118.211236 116.836186 115.517810 114.322740 D5 -123.230606 -124.613583 -125.856466 -127.036962 -128.096061 D6 172.503131 171.252996 170.286898 169.555412 169.094546 D7 -66.179197 -67.624540 -68.772286 -69.682742 -70.310574 D8 50.882653 49.550641 48.535062 47.762485 47.270625 D9 -167.285516 -169.409928 -171.540068 -173.621209 -175.568509 D10 14.163708 11.799721 9.450856 7.167644 5.039542 D11 -179.548963 179.997132 179.606898 179.300006 179.091053 D12 -0.022259 -0.328357 -0.593650 -0.805969 -0.949440 D13 -1.139901 -1.334461 -1.486543 -1.572363 -1.582661 D14 178.386802 178.340049 178.312908 178.321662 178.376846 56 57 58 59 60 Eigenvalues -- -0.571367 -0.572630 -0.573631 -0.574349 -0.574779 R1 1.199542 1.200018 1.200375 1.200616 1.200757 R2 1.374276 1.372672 1.371476 1.370664 1.370207 R3 1.500998 1.501290 1.501552 1.501776 1.501928 R4 1.382809 1.383121 1.383325 1.383440 1.383497 R5 1.322359 1.322354 1.322370 1.322397 1.322417 R6 1.081833 1.081507 1.081237 1.081034 1.080908 R7 1.080473 1.080501 1.080526 1.080546 1.080560 R8 1.082106 1.082139 1.082169 1.082189 1.082205 R9 1.086970 1.086937 1.086899 1.086841 1.086782 R10 1.092696 1.092629 1.092537 1.092349 1.092063 R11 1.090993 1.090923 1.090912 1.091038 1.091300 A1 123.091086 123.265975 123.421722 123.546949 123.627941 A2 126.210331 126.182214 126.154688 126.134529 126.127592 A3 110.576774 110.474117 110.381911 110.301254 110.240528 A4 117.769544 117.856877 117.949117 118.034226 118.098624 A5 120.545475 120.399314 120.272146 120.173550 120.110387 A6 114.519182 114.540079 114.565323 114.585441 114.598161 A7 124.933656 125.059743 125.162149 125.240864 125.291420 A8 119.467085 119.478472 119.487798 119.492464 119.495433 A9 121.851385 121.857044 121.862701 121.866986 121.870609 A10 118.681529 118.664482 118.649498 118.640547 118.633957 A11 109.715379 109.634256 109.562879 109.505546 109.466813 A12 109.403427 109.412949 109.444678 109.538140 109.689408 A13 110.095615 110.177350 110.224579 110.191624 110.079237 A14 109.750070 109.708193 109.699539 109.765436 109.902146 A15 110.515734 110.503640 110.475265 110.401824 110.275196 A16 107.322358 107.368955 107.401215 107.409328 107.402844 D1 -29.999949 -24.000028 -18.000012 -11.999970 -5.999996 D2 153.788553 159.028431 164.219927 169.429849 174.683177 D3 -7.104295 -7.526399 -7.415598 -6.082709 -3.559545 D4 113.346382 112.828575 112.904346 114.340535 117.101688 D5 -128.943024 -129.350032 -129.187761 -127.704823 -124.927400 D6 168.961657 169.336264 170.289607 172.441789 175.736182 D7 -70.587667 -70.308762 -69.390449 -67.134966 -63.602586 D8 47.122927 47.512631 48.517444 50.819675 54.368327 D9 -177.265940 -178.576817 -179.507565 -179.985372 179.908106 D10 3.183736 1.744572 0.705998 0.145842 -0.029352 D11 178.990944 179.008987 179.134601 179.363493 179.662057 D12 -1.010019 -0.973547 -0.843287 -0.617715 -0.327542 D13 -1.508104 -1.348178 -1.102985 -0.782599 -0.407613 D14 178.490934 178.669288 178.919127 179.236193 179.602789 61 Eigenvalues -- -0.574922 R1 1.200800 R2 1.370049 R3 1.501985 R4 1.383484 R5 1.322427 R6 1.080864 R7 1.080560 R8 1.082211 R9 1.086748 R10 1.091691 R11 1.091677 A1 123.659765 A2 126.125326 A3 110.214909 A4 118.126849 A5 120.089634 A6 114.602786 A7 125.307580 A8 119.495212 A9 121.872400 A10 118.632388 A11 109.452526 A12 109.887661 A13 109.895279 A14 110.091441 A15 110.099700 A16 107.390753 D1 0.000025 D2 -180.004198 D3 -0.065496 D4 120.944407 D5 -121.090403 D6 179.938855 D7 -59.051242 D8 58.913948 D9 -179.983539 D10 0.018630 D11 180.006715 D12 0.006455 D13 0.004297 D14 -179.995963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.299181 -1.363827 2.271419 2 6 0 -0.070185 -0.316636 1.730241 3 8 0 1.186573 0.214098 1.604088 4 6 0 2.250592 -0.496858 2.129858 5 6 0 3.480207 -0.020488 2.030195 6 1 0 4.304168 -0.583803 2.444171 7 1 0 3.689775 0.923077 1.543424 8 1 0 1.978541 -1.429887 2.602839 9 6 0 -1.084306 0.595528 1.101373 10 1 0 -2.075457 0.162638 1.207419 11 1 0 -1.049938 1.575734 1.580753 12 1 0 -0.849248 0.740423 0.045195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200800 0.000000 3 O 2.267739 1.370049 0.000000 4 C 2.696853 2.361816 1.383484 0.000000 5 C 4.018273 3.575326 2.344643 1.322427 0.000000 6 H 4.672162 4.440274 3.325925 2.079309 1.080560 7 H 4.655285 3.963469 2.602374 2.105081 1.082211 8 H 2.302655 2.489585 2.080241 1.080864 2.137598 9 C 2.413400 1.501985 2.356927 3.656860 4.698613 10 H 2.572420 2.127008 3.286462 4.472194 5.619243 11 H 3.111539 2.136195 2.618508 3.935817 4.824121 12 H 3.112316 2.136280 2.617582 3.935186 4.823214 6 7 8 9 10 6 H 0.000000 7 H 1.859976 0.000000 8 H 2.479833 3.096308 0.000000 9 C 5.677109 4.805678 3.967082 0.000000 10 H 6.541126 5.824866 4.573645 1.086748 0.000000 11 H 5.837426 4.784583 4.387494 1.091691 1.785471 12 H 5.836639 4.783386 4.387275 1.091677 1.785550 11 12 11 H 0.000000 12 H 1.759534 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4194159 2.2326823 1.8252122 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19092 -19.12783 -10.31853 -10.23825 -10.19143 Alpha occ. eigenvalues -- -10.17312 -1.12891 -1.04511 -0.80315 -0.75365 Alpha occ. eigenvalues -- -0.64163 -0.57353 -0.51407 -0.49192 -0.49149 Alpha occ. eigenvalues -- -0.44812 -0.42856 -0.41932 -0.41863 -0.37323 Alpha occ. eigenvalues -- -0.36590 -0.29808 -0.26428 Alpha virt. eigenvalues -- -0.02899 0.00201 0.01373 0.02223 0.03418 Alpha virt. eigenvalues -- 0.04443 0.04535 0.05194 0.07128 0.07131 Alpha virt. eigenvalues -- 0.08412 0.09998 0.10956 0.11588 0.12985 Alpha virt. eigenvalues -- 0.13076 0.14279 0.15584 0.16745 0.17970 Alpha virt. eigenvalues -- 0.19789 0.20053 0.21448 0.22266 0.22748 Alpha virt. eigenvalues -- 0.22847 0.24991 0.26684 0.27854 0.29898 Alpha virt. eigenvalues -- 0.30017 0.30512 0.32442 0.34030 0.37959 Alpha virt. eigenvalues -- 0.40119 0.40495 0.44270 0.45240 0.46871 Alpha virt. eigenvalues -- 0.48791 0.50031 0.50333 0.53191 0.55278 Alpha virt. eigenvalues -- 0.57352 0.59909 0.61002 0.61415 0.64110 Alpha virt. eigenvalues -- 0.65106 0.66262 0.66830 0.67849 0.70438 Alpha virt. eigenvalues -- 0.73050 0.74379 0.76963 0.79845 0.81094 Alpha virt. eigenvalues -- 0.84067 0.84861 0.87159 0.87294 0.93774 Alpha virt. eigenvalues -- 0.97469 0.99059 1.00008 1.06183 1.06871 Alpha virt. eigenvalues -- 1.07382 1.10666 1.13761 1.16958 1.17172 Alpha virt. eigenvalues -- 1.18722 1.20195 1.21645 1.26236 1.32319 Alpha virt. eigenvalues -- 1.33379 1.38785 1.43124 1.45270 1.48306 Alpha virt. eigenvalues -- 1.52982 1.60473 1.62271 1.64987 1.67168 Alpha virt. eigenvalues -- 1.70321 1.70800 1.72384 1.79008 1.84257 Alpha virt. eigenvalues -- 1.90855 1.94188 1.99112 2.01084 2.01478 Alpha virt. eigenvalues -- 2.11227 2.12332 2.20180 2.22027 2.22791 Alpha virt. eigenvalues -- 2.31039 2.32260 2.35684 2.35699 2.37611 Alpha virt. eigenvalues -- 2.45611 2.53755 2.55523 2.58229 2.61391 Alpha virt. eigenvalues -- 2.65044 2.70440 2.71913 2.75150 2.78886 Alpha virt. eigenvalues -- 2.82849 2.84238 2.87622 3.03316 3.04229 Alpha virt. eigenvalues -- 3.08310 3.18170 3.19199 3.23394 3.24708 Alpha virt. eigenvalues -- 3.29276 3.29344 3.34828 3.36153 3.38304 Alpha virt. eigenvalues -- 3.41110 3.44921 3.46492 3.47346 3.52102 Alpha virt. eigenvalues -- 3.62709 3.67018 3.67313 3.70178 3.73856 Alpha virt. eigenvalues -- 3.86598 3.91928 4.00758 4.18508 4.18717 Alpha virt. eigenvalues -- 4.25863 4.37837 4.82278 4.96598 5.04398 Alpha virt. eigenvalues -- 5.24821 5.38396 5.84294 6.09724 6.75427 Alpha virt. eigenvalues -- 6.86027 6.88238 6.96078 7.01987 7.09471 Alpha virt. eigenvalues -- 7.20299 7.23802 7.46589 7.48187 23.81355 Alpha virt. eigenvalues -- 23.97178 24.09251 24.15234 49.97043 49.99087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.134223 0.389194 -0.073677 -0.043088 0.022961 0.000487 2 C 0.389194 4.958902 0.206062 -0.081567 0.003626 0.000973 3 O -0.073677 0.206062 8.296107 0.165562 -0.056441 0.008375 4 C -0.043088 -0.081567 0.165562 4.878737 0.535833 -0.035688 5 C 0.022961 0.003626 -0.056441 0.535833 5.109510 0.399559 6 H 0.000487 0.000973 0.008375 -0.035688 0.399559 0.566584 7 H -0.000318 0.002604 -0.003464 -0.014877 0.388339 -0.035422 8 H -0.004319 0.010418 -0.060634 0.424271 -0.048373 -0.006446 9 C 0.023416 0.006375 -0.110689 -0.083513 0.004684 0.000414 10 H 0.001508 -0.098859 0.007114 -0.003405 -0.000505 -0.000001 11 H 0.000158 -0.016237 0.000748 0.000439 0.001264 -0.000002 12 H 0.000169 -0.016266 0.000751 0.000464 0.001267 -0.000002 7 8 9 10 11 12 1 O -0.000318 -0.004319 0.023416 0.001508 0.000158 0.000169 2 C 0.002604 0.010418 0.006375 -0.098859 -0.016237 -0.016266 3 O -0.003464 -0.060634 -0.110689 0.007114 0.000748 0.000751 4 C -0.014877 0.424271 -0.083513 -0.003405 0.000439 0.000464 5 C 0.388339 -0.048373 0.004684 -0.000505 0.001264 0.001267 6 H -0.035422 -0.006446 0.000414 -0.000001 -0.000002 -0.000002 7 H 0.557306 0.005974 -0.000352 0.000003 0.000004 0.000004 8 H 0.005974 0.533336 0.002653 0.000093 -0.000050 -0.000050 9 C -0.000352 0.002653 5.399951 0.480511 0.381488 0.381512 10 H 0.000003 0.000093 0.480511 0.512122 -0.024316 -0.024327 11 H 0.000004 -0.000050 0.381488 -0.024316 0.535738 -0.025513 12 H 0.000004 -0.000050 0.381512 -0.024327 -0.025513 0.535735 Mulliken charges: 1 1 O -0.450712 2 C 0.634775 3 O -0.379813 4 C 0.256831 5 C -0.361723 6 H 0.101170 7 H 0.100198 8 H 0.143127 9 C -0.486449 10 H 0.150062 11 H 0.146280 12 H 0.146256 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.450712 2 C 0.634775 3 O -0.379813 4 C 0.399958 5 C -0.160356 9 C -0.043852 Electronic spatial extent (au): = 1324.7920 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1937 Y= 1.6258 Z= -0.8610 Tot= 1.8499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7343 YY= -38.2001 ZZ= -39.4592 XY= -2.6983 XZ= 2.4346 YZ= 2.9526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7302 YY= -1.7356 ZZ= -2.9947 XY= -2.6983 XZ= 2.4346 YZ= 2.9526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.6735 YYY= 25.5031 ZZZ= -206.3386 XYY= -29.9219 XXY= 5.8148 XXZ= -53.6824 XZZ= -28.5111 YZZ= 12.3301 YYZ= -69.1288 XYZ= -9.5912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.8115 YYYY= -153.9907 ZZZZ= -823.7131 XXXY= 25.7288 XXXZ= -179.9060 YYYX= 22.9365 YYYZ= 74.6513 ZZZX= -222.5569 ZZZY= 73.5353 XXYY= -161.0862 XXZZ= -257.2598 YYZZ= -164.8172 XXYZ= 5.4830 YYXZ= -65.7464 ZZXY= -19.1699 N-N= 2.261310392579D+02 E-N=-1.169498872046D+03 KE= 3.054072497551D+02 B after Tr= -0.561233 2.583116 4.288813 Rot= -0.512140 0.851574 -0.000776 0.111952 Ang= 241.61 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 C,2,B8,1,A7,3,D6,0 H,9,B9,2,A8,1,D7,0 H,9,B10,2,A9,1,D8,0 H,9,B11,2,A10,1,D9,0 Variables: B1=1.20080021 B2=1.37004872 B3=1.3834836 B4=1.32242741 B5=1.08056019 B6=1.08221076 B7=1.0808638 B8=1.50198524 B9=1.08674769 B10=1.09169119 B11=1.09167711 A1=123.65976485 A2=118.12684888 A3=120.08963393 A4=119.4952119 A5=121.87240012 A6=114.60278578 A7=126.12532609 A8=109.45252566 A9=109.88766096 A10=109.89527919 D1=0. D2=-179.98353934 D3=-179.99328537 D4=0.00645462 D5=0.01863023 D6=-179.99509406 D7=-0.06549619 D8=120.94440686 D9=-121.09040322 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Scan\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C4H6O2 vi nyl acetate\\0,1\O,-0.2991809742,-1.3638265474,2.2714192279\C,-0.07018 46769,-0.3166357983,1.7302414644\O,1.1865733378,0.2140977852,1.6040881 525\C,2.2505917938,-0.4968577519,2.1298579068\C,3.480206971,-0.0204880 21,2.0301952119\H,4.30416777,-0.5838025064,2.4441707058\H,3.6897748525 ,0.9230769586,1.5434236315\H,1.9785411314,-1.4298871731,2.6028389724\C ,-1.0843056168,0.5955283291,1.1013734519\H,-2.0754567146,0.1626377206, 1.2074194988\H,-1.0499382134,1.5757343627,1.5807529017\H,-0.8492482104 ,0.7404226418,0.0451951658\\Version=ES64L-G16RevC.01\HF=-306.5749216,- 306.5747793,-306.5743494,-306.5736306,-306.5726299,-306.5713669,-306.5 698773,-306.5682109,-306.5664317,-306.5646136,-306.5628357,-306.561177 6,-306.5597121,-306.5584992,-306.5575813,-306.5569803,-306.5566973,-30 6.5567124,-306.5569863,-306.5574647,-306.5580867,-306.5588071,-306.559 634,-306.5605671,-306.5614732,-306.5622756,-306.5629392,-306.5634443,- 306.5637818,-306.5639545,-306.563993,-306.5639544,-306.5637818,-306.56 34446,-306.5629396,-306.5622763,-306.5614737,-306.5605666,-306.5596332 ,-306.5588069,-306.5580863,-306.5574639,-306.5569853,-306.5567113,-306 .5566969,-306.5569806,-306.5575826,-306.558501,-306.5597136,-306.56117 82,-306.5628351,-306.5646126,-306.5664309,-306.5682106,-306.5698773,-3 06.5713671,-306.57263,-306.5736308,-306.5743495,-306.5747794,-306.5749 22\RMSD=3.049e-09,8.297e-09,2.683e-09,2.556e-09,3.667e-09,4.913e-09,7. 771e-09,6.775e-09,8.877e-09,6.957e-09,7.217e-09,2.720e-09,6.147e-09,6. 590e-09,9.433e-09,3.006e-09,3.176e-09,4.384e-09,6.740e-09,6.048e-09,2. 965e-09,4.162e-09,5.865e-09,5.552e-09,6.556e-09,4.288e-09,3.540e-09,8. 051e-09,4.272e-09,5.845e-09,8.019e-09,7.129e-09,4.977e-09,9.538e-09,3. 877e-09,3.024e-09,5.895e-09,3.200e-09,6.358e-09,8.340e-09,4.963e-09,6. 246e-09,5.199e-09,8.928e-09,8.002e-09,4.308e-09,5.493e-09,4.174e-09,4. 255e-09,3.687e-09,7.203e-09,5.065e-09,5.238e-09,5.671e-09,4.395e-09,3. 701e-09,3.013e-09,8.965e-09,3.737e-09,3.247e-09,3.514e-09\PG=C01 [X(C4 H6O2)]\\@ The archive entry for this job was punched. MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 8 hours 1 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 44 minutes 34.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 09:16:26 2025.