Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385470/Gau-91118.inp" -scrdir="/scratch/webmo-1704971/385470/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 91119. 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 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C2H4O2 gauche, anti hydroxyacetal Cs ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51522 B2 1.1997 B3 1.11855 B4 1.10049 B5 1.41768 B6 1.08738 B7 1.09223 A1 124.18775 A2 120.82091 A3 107.44905 A4 113.95668 A5 106.53451 A6 108.23196 D1 178.81247 D2 56.61271 D3 -178.42973 D4 -32.39302 D5 -59.11367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 estimate D2E/DX2 ! ! R2 R(1,5) 1.1005 estimate D2E/DX2 ! ! R3 R(1,6) 1.4177 estimate D2E/DX2 ! ! R4 R(1,8) 1.0922 estimate D2E/DX2 ! ! R5 R(2,3) 1.1997 estimate D2E/DX2 ! ! R6 R(2,4) 1.1186 estimate D2E/DX2 ! ! R7 R(6,7) 1.0874 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.449 estimate D2E/DX2 ! ! A2 A(2,1,6) 113.9567 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.232 estimate D2E/DX2 ! ! A4 A(5,1,6) 112.195 estimate D2E/DX2 ! ! A5 A(5,1,8) 107.4273 estimate D2E/DX2 ! ! A6 A(6,1,8) 107.3343 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.1877 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.9817 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.8209 estimate D2E/DX2 ! ! A10 A(1,6,7) 106.5345 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 56.6127 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -122.2622 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -178.4297 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 2.6953 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -59.1137 estimate D2E/DX2 ! ! D6 D(8,1,2,4) 122.0114 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -32.393 estimate D2E/DX2 ! ! D8 D(5,1,6,7) 89.9958 estimate D2E/DX2 ! ! D9 D(8,1,6,7) -152.2165 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 36 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515220 3 8 0 0.992391 0.000000 2.189338 4 1 0 -1.013706 -0.019908 1.987616 5 1 0 0.577726 -0.876591 -0.329989 6 8 0 -1.295064 0.035502 -0.575643 7 1 0 -1.950335 -0.505194 0.103085 8 1 0 0.532535 0.890283 -0.341721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515220 0.000000 3 O 2.403756 1.199698 0.000000 4 H 2.231281 1.118550 2.016312 0.000000 5 H 1.100487 2.122964 2.699513 2.939023 0.000000 6 O 1.417680 2.459707 3.588709 2.579249 2.097523 7 H 2.017339 2.460316 3.642432 2.159683 2.591637 8 H 1.092232 2.127070 2.722192 2.940258 1.767491 6 7 8 6 O 0.000000 7 H 1.087384 0.000000 8 H 2.031130 2.882682 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514132 -0.536909 0.030526 2 6 0 0.712687 0.350302 -0.030018 3 8 0 1.840908 -0.056087 0.005211 4 1 0 0.500159 1.446694 -0.092542 5 1 0 -0.446135 -1.131481 0.954070 6 8 0 -1.740096 0.168839 -0.063002 7 1 0 -1.577510 1.135327 0.408031 8 1 0 -0.474340 -1.232917 -0.810282 --------------------------------------------------------------------- Rotational constants (GHZ): 37.4327132 4.3247225 3.9886132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2137113646 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.53D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.107696396 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16154 -19.14914 -10.28501 -10.24514 -1.08232 Alpha occ. eigenvalues -- -1.03584 -0.74055 -0.61960 -0.53002 -0.49147 Alpha occ. eigenvalues -- -0.47885 -0.45112 -0.40800 -0.38447 -0.31076 Alpha occ. eigenvalues -- -0.28143 Alpha virt. eigenvalues -- -0.06233 -0.01872 0.01532 0.02168 0.03955 Alpha virt. eigenvalues -- 0.06542 0.07947 0.08561 0.09464 0.13485 Alpha virt. eigenvalues -- 0.14385 0.16146 0.17156 0.18322 0.20374 Alpha virt. eigenvalues -- 0.21975 0.22705 0.24341 0.24766 0.27447 Alpha virt. eigenvalues -- 0.28645 0.29683 0.33397 0.36867 0.42919 Alpha virt. eigenvalues -- 0.44443 0.46414 0.49069 0.50818 0.55623 Alpha virt. eigenvalues -- 0.57410 0.58813 0.61867 0.62515 0.64377 Alpha virt. eigenvalues -- 0.76014 0.80152 0.84289 0.90158 0.91948 Alpha virt. eigenvalues -- 0.98073 0.99348 1.03021 1.03354 1.06826 Alpha virt. eigenvalues -- 1.08680 1.09799 1.14087 1.18024 1.22673 Alpha virt. eigenvalues -- 1.30903 1.37514 1.39618 1.46445 1.49598 Alpha virt. eigenvalues -- 1.50398 1.52956 1.60809 1.64204 1.70281 Alpha virt. eigenvalues -- 1.77604 1.82668 1.87224 1.89319 1.94902 Alpha virt. eigenvalues -- 2.01489 2.06845 2.16642 2.21646 2.27315 Alpha virt. eigenvalues -- 2.30140 2.34312 2.43995 2.46414 2.55072 Alpha virt. eigenvalues -- 2.58859 2.66014 2.69199 2.76091 2.80802 Alpha virt. eigenvalues -- 2.87906 3.03628 3.20130 3.24786 3.28707 Alpha virt. eigenvalues -- 3.31146 3.35506 3.37093 3.44507 3.49086 Alpha virt. eigenvalues -- 3.55767 3.64043 3.84443 3.95053 4.17233 Alpha virt. eigenvalues -- 4.32461 4.98977 5.00644 5.11542 5.30555 Alpha virt. eigenvalues -- 5.58880 5.95474 6.76318 6.81044 6.83988 Alpha virt. eigenvalues -- 6.94387 6.99950 7.01774 7.08660 7.18185 Alpha virt. eigenvalues -- 7.18889 7.31892 23.89003 24.03480 49.87202 Alpha virt. eigenvalues -- 49.92903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890164 0.328777 -0.087788 -0.103920 0.374219 0.182591 2 C 0.328777 4.769924 0.409976 0.397430 -0.011696 -0.010066 3 O -0.087788 0.409976 8.060484 -0.050354 0.003044 0.004622 4 H -0.103920 0.397430 -0.050354 0.659359 0.005791 0.000035 5 H 0.374219 -0.011696 0.003044 0.005791 0.584833 -0.044503 6 O 0.182591 -0.010066 0.004622 0.000035 -0.044503 8.127471 7 H 0.006850 -0.034524 0.001846 0.020189 -0.002667 0.216620 8 H 0.449787 -0.058738 0.000611 0.003212 -0.040486 -0.056792 7 8 1 C 0.006850 0.449787 2 C -0.034524 -0.058738 3 O 0.001846 0.000611 4 H 0.020189 0.003212 5 H -0.002667 -0.040486 6 O 0.216620 -0.056792 7 H 0.527069 0.009238 8 H 0.009238 0.554089 Mulliken charges: 1 1 C -0.040678 2 C 0.208916 3 O -0.342441 4 H 0.068257 5 H 0.131465 6 O -0.419977 7 H 0.255378 8 H 0.139080 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.229867 2 C 0.277173 3 O -0.342441 6 O -0.164599 Electronic spatial extent (au): = 307.3419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0903 Y= 1.0638 Z= 0.6751 Tot= 1.6662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1595 YY= -20.7312 ZZ= -23.1474 XY= -0.5818 XZ= -1.3764 YZ= 1.1458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1468 YY= 5.2815 ZZ= 2.8653 XY= -0.5818 XZ= -1.3764 YZ= 1.1458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0405 YYY= 3.1560 ZZZ= 0.3494 XYY= -4.1264 XXY= 3.6105 XXZ= 1.9165 XZZ= 0.3416 YZZ= -0.7364 YYZ= 0.7788 XYZ= -1.8388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.2186 YYYY= -59.3528 ZZZZ= -29.2946 XXXY= -7.4530 XXXZ= -3.2201 YYYX= -4.4990 YYYZ= 2.2002 ZZZX= -0.6376 ZZZY= 0.8159 XXYY= -51.7905 XXZZ= -51.5948 YYZZ= -14.0513 XXYZ= 3.2062 YYXZ= -1.7616 ZZXY= -0.3151 N-N= 1.152137113646D+02 E-N=-7.683520407163D+02 KE= 2.281489792282D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001444761 -0.000157448 -0.001748627 2 6 -0.000403645 0.000306524 0.001009002 3 8 0.000778914 0.000200711 0.000431189 4 1 0.000227789 0.000318635 -0.000811333 5 1 -0.001320212 0.000559829 -0.000138930 6 8 -0.046797187 -0.040033408 0.053800961 7 1 0.045237922 0.038395869 -0.052273317 8 1 0.000831658 0.000409287 -0.000268945 ------------------------------------------------------------------- Cartesian Forces: Max 0.053800961 RMS 0.023230281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078981108 RMS 0.015569180 Search for a local minimum. Step number 1 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00565 0.00566 0.01458 0.05809 0.07471 Eigenvalues --- 0.11840 0.14233 0.16000 0.16000 0.22001 Eigenvalues --- 0.22119 0.30832 0.31711 0.33628 0.34556 Eigenvalues --- 0.35117 0.42812 1.04975 RFO step: Lambda=-1.73842573D-02 EMin= 5.64619821D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03785365 RMS(Int)= 0.00372752 Iteration 2 RMS(Cart)= 0.00332391 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00001493 RMS(Int)= 0.00001015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86335 0.00063 0.00000 0.00193 0.00193 2.86528 R2 2.07962 -0.00110 0.00000 -0.00310 -0.00310 2.07652 R3 2.67903 0.00076 0.00000 0.00171 0.00171 2.68074 R4 2.06402 0.00082 0.00000 0.00227 0.00227 2.06629 R5 2.26710 0.00089 0.00000 0.00083 0.00083 2.26793 R6 2.11375 -0.00055 0.00000 -0.00166 -0.00166 2.11209 R7 2.05486 -0.07898 0.00000 -0.21430 -0.21430 1.84056 A1 1.87534 0.00094 0.00000 0.00645 0.00646 1.88180 A2 1.98892 0.00066 0.00000 0.00289 0.00289 1.99181 A3 1.88900 -0.00081 0.00000 -0.00434 -0.00433 1.88467 A4 1.95817 -0.00119 0.00000 -0.00741 -0.00741 1.95076 A5 1.87496 0.00000 0.00000 -0.00037 -0.00036 1.87460 A6 1.87334 0.00035 0.00000 0.00252 0.00252 1.87585 A7 2.16749 0.00033 0.00000 0.00143 0.00140 2.16889 A8 2.00681 -0.00083 0.00000 -0.00439 -0.00442 2.00239 A9 2.10872 0.00051 0.00000 0.00320 0.00317 2.11189 A10 1.85938 0.00716 0.00000 0.04035 0.04035 1.89973 D1 0.98808 0.00027 0.00000 0.00644 0.00643 0.99451 D2 -2.13388 -0.00005 0.00000 -0.00745 -0.00745 -2.14133 D3 -3.11419 -0.00010 0.00000 0.00376 0.00376 -3.11042 D4 0.04704 -0.00042 0.00000 -0.01013 -0.01012 0.03692 D5 -1.03173 0.00019 0.00000 0.00573 0.00573 -1.02600 D6 2.12950 -0.00013 0.00000 -0.00815 -0.00815 2.12135 D7 -0.56536 -0.00154 0.00000 -0.03813 -0.03812 -0.60349 D8 1.57072 -0.00072 0.00000 -0.03312 -0.03313 1.53759 D9 -2.65668 -0.00118 0.00000 -0.03620 -0.03620 -2.69288 Item Value Threshold Converged? Maximum Force 0.078981 0.000450 NO RMS Force 0.015569 0.000300 NO Maximum Displacement 0.148487 0.001800 NO RMS Displacement 0.039506 0.001200 NO Predicted change in Energy=-9.143363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013233 -0.007356 0.011815 2 6 0 0.007864 -0.001448 1.527898 3 8 0 1.008944 0.009248 2.189754 4 1 0 -1.000615 -0.013719 2.009573 5 1 0 0.559245 -0.881168 -0.329039 6 8 0 -1.315543 0.020212 -0.549982 7 1 0 -1.916820 -0.486803 0.024509 8 1 0 0.513704 0.885125 -0.336623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516241 0.000000 3 O 2.405939 1.200138 0.000000 4 H 2.228453 1.117672 2.017752 0.000000 5 H 1.098845 2.127473 2.709130 2.941894 0.000000 6 O 1.418586 2.463627 3.592981 2.579080 2.091921 7 H 1.963078 2.490010 3.673479 2.236899 2.532078 8 H 1.093432 2.125636 2.719376 2.933551 1.766897 6 7 8 6 O 0.000000 7 H 0.973981 0.000000 8 H 2.034635 2.814258 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513397 -0.531930 0.026023 2 6 0 0.717153 0.352559 -0.023121 3 8 0 1.845032 -0.056640 0.004734 4 1 0 0.503491 1.447962 -0.083375 5 1 0 -0.455893 -1.137520 0.941126 6 8 0 -1.739837 0.175718 -0.060386 7 1 0 -1.641881 1.031674 0.393909 8 1 0 -0.469810 -1.218513 -0.823858 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2184731 4.3069381 3.9805255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.6209844628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.54D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 -0.005888 0.000649 -0.000791 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.118551175 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001381688 -0.000147560 -0.001676714 2 6 -0.002974655 0.000978746 0.000431752 3 8 0.000941890 -0.000236776 -0.000224795 4 1 0.000712613 0.000118243 -0.000076088 5 1 -0.000399540 0.000188002 0.000038004 6 8 -0.004430217 -0.003623219 0.009239128 7 1 0.004799171 0.003303849 -0.007362189 8 1 -0.000030950 -0.000581284 -0.000369099 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239128 RMS 0.003049544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009024913 RMS 0.001972297 Search for a local minimum. Step number 2 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-9.14D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D-01 6.8354D-01 Trust test= 1.19D+00 RLast= 2.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00565 0.01446 0.05785 0.07461 Eigenvalues --- 0.11865 0.14236 0.15808 0.16005 0.21977 Eigenvalues --- 0.22116 0.30831 0.31648 0.33065 0.33658 Eigenvalues --- 0.34587 0.42858 1.04972 RFO step: Lambda=-1.92565633D-04 EMin= 5.64549438D-03 Quartic linear search produced a step of 0.09533. Iteration 1 RMS(Cart)= 0.01767752 RMS(Int)= 0.00051130 Iteration 2 RMS(Cart)= 0.00038157 RMS(Int)= 0.00013958 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86528 0.00012 0.00018 0.00015 0.00033 2.86561 R2 2.07652 -0.00037 -0.00030 -0.00080 -0.00109 2.07543 R3 2.68074 -0.00109 0.00016 -0.00299 -0.00283 2.67791 R4 2.06629 -0.00037 0.00022 -0.00147 -0.00126 2.06503 R5 2.26793 0.00066 0.00008 0.00061 0.00068 2.26862 R6 2.11209 -0.00068 -0.00016 -0.00212 -0.00227 2.10982 R7 1.84056 -0.00902 -0.02043 -0.00043 -0.02086 1.81970 A1 1.88180 0.00092 0.00062 0.00587 0.00649 1.88828 A2 1.99181 -0.00100 0.00028 -0.00544 -0.00517 1.98664 A3 1.88467 0.00011 -0.00041 0.00046 0.00004 1.88471 A4 1.95076 -0.00006 -0.00071 0.00065 -0.00005 1.95071 A5 1.87460 -0.00023 -0.00003 -0.00090 -0.00094 1.87366 A6 1.87585 0.00029 0.00024 -0.00052 -0.00028 1.87557 A7 2.16889 -0.00124 0.00013 -0.00643 -0.00671 2.16218 A8 2.00239 0.00087 -0.00042 0.00550 0.00467 2.00706 A9 2.11189 0.00037 0.00030 0.00066 0.00055 2.11244 A10 1.89973 0.00290 0.00385 0.01244 0.01628 1.91601 D1 0.99451 -0.00004 0.00061 -0.04310 -0.04248 0.95203 D2 -2.14133 0.00004 -0.00071 0.01102 0.01031 -2.13103 D3 -3.11042 -0.00012 0.00036 -0.04157 -0.04121 3.13155 D4 0.03692 -0.00003 -0.00096 0.01255 0.01157 0.04849 D5 -1.02600 -0.00030 0.00055 -0.04531 -0.04476 -1.07075 D6 2.12135 -0.00022 -0.00078 0.00881 0.00803 2.12937 D7 -0.60349 -0.00142 -0.00363 -0.04980 -0.05343 -0.65692 D8 1.53759 -0.00101 -0.00316 -0.04560 -0.04876 1.48883 D9 -2.69288 -0.00115 -0.00345 -0.04665 -0.05010 -2.74299 Item Value Threshold Converged? Maximum Force 0.009025 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.043885 0.001800 NO RMS Displacement 0.017613 0.001200 NO Predicted change in Energy=-3.019290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014399 -0.003223 0.015263 2 6 0 0.007432 0.015966 1.531403 3 8 0 1.012927 -0.011977 2.186689 4 1 0 -0.997318 -0.000308 2.017938 5 1 0 0.554494 -0.878971 -0.324763 6 8 0 -1.318379 0.023887 -0.538854 7 1 0 -1.913069 -0.507006 0.001286 8 1 0 0.511858 0.885725 -0.341056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516418 0.000000 3 O 2.402200 1.200500 0.000000 4 H 2.230884 1.116469 2.017349 0.000000 5 H 1.098268 2.132028 2.696152 2.944218 0.000000 6 O 1.417090 2.458414 3.586761 2.576985 2.090129 7 H 1.964419 2.510594 3.685443 2.272054 2.516652 8 H 1.092767 2.125330 2.728816 2.937264 1.765287 6 7 8 6 O 0.000000 7 H 0.962942 0.000000 8 H 2.032648 2.817299 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511962 -0.532497 0.020807 2 6 0 0.716426 0.354403 -0.042393 3 8 0 1.842691 -0.056933 0.017031 4 1 0 0.505508 1.449662 -0.091643 5 1 0 -0.450025 -1.139420 0.934043 6 8 0 -1.735619 0.178078 -0.055951 7 1 0 -1.661724 1.007435 0.427746 8 1 0 -0.477114 -1.218273 -0.829273 --------------------------------------------------------------------- Rotational constants (GHZ): 38.1372042 4.3180598 3.9911067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7280061084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.55D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001310 -0.000023 -0.000208 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.118768600 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416714 0.000937627 -0.000706909 2 6 -0.001098485 -0.005431072 0.000112514 3 8 0.000847189 0.001902167 0.000462181 4 1 0.000364274 0.002225570 -0.000192710 5 1 -0.000091154 -0.000037980 0.000798653 6 8 0.000866508 0.002922557 0.000954276 7 1 -0.000343411 -0.002328006 -0.000569791 8 1 -0.000128207 -0.000190862 -0.000858213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431072 RMS 0.001573782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486865 RMS 0.000847000 Search for a local minimum. Step number 3 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.17D-04 DEPred=-3.02D-04 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.4853D-01 3.6008D-01 Trust test= 7.20D-01 RLast= 1.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00720 0.01604 0.05794 0.07456 Eigenvalues --- 0.11809 0.14302 0.15901 0.16059 0.21806 Eigenvalues --- 0.22223 0.30782 0.31525 0.33573 0.34556 Eigenvalues --- 0.41498 0.45304 1.04983 RFO step: Lambda=-1.50876067D-03 EMin= 4.56077320D-03 Quartic linear search produced a step of -0.06881. Iteration 1 RMS(Cart)= 0.07319315 RMS(Int)= 0.00894961 Iteration 2 RMS(Cart)= 0.00751523 RMS(Int)= 0.00243389 Iteration 3 RMS(Cart)= 0.00007336 RMS(Int)= 0.00243313 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00243313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86561 0.00037 -0.00002 0.00203 0.00201 2.86762 R2 2.07543 -0.00026 0.00008 -0.00368 -0.00360 2.07182 R3 2.67791 -0.00062 0.00019 -0.00831 -0.00812 2.66979 R4 2.06503 0.00006 0.00009 -0.00286 -0.00277 2.06226 R5 2.26862 0.00092 -0.00005 0.00257 0.00252 2.27114 R6 2.10982 -0.00044 0.00016 -0.00710 -0.00695 2.10287 R7 1.81970 0.00118 0.00144 -0.06529 -0.06386 1.75584 A1 1.88828 -0.00041 -0.00045 0.01490 0.01445 1.90274 A2 1.98664 0.00037 0.00036 -0.01129 -0.01093 1.97570 A3 1.88471 0.00035 -0.00000 0.00199 0.00193 1.88664 A4 1.95071 0.00020 0.00000 0.00103 0.00107 1.95177 A5 1.87366 0.00002 0.00006 -0.00263 -0.00260 1.87106 A6 1.87557 -0.00053 0.00002 -0.00387 -0.00387 1.87170 A7 2.16218 -0.00000 0.00046 -0.01338 -0.02003 2.14215 A8 2.00706 0.00010 -0.00032 0.01736 0.00992 2.01698 A9 2.11244 0.00003 -0.00004 0.00721 -0.00004 2.11240 A10 1.91601 0.00019 -0.00112 0.04514 0.04402 1.96003 D1 0.95203 0.00114 0.00292 0.06288 0.06549 1.01752 D2 -2.13103 -0.00149 -0.00071 -0.15483 -0.15517 -2.28620 D3 3.13155 0.00134 0.00284 0.06767 0.07014 -3.08149 D4 0.04849 -0.00128 -0.00080 -0.15005 -0.15052 -0.10203 D5 -1.07075 0.00115 0.00308 0.05718 0.05991 -1.01085 D6 2.12937 -0.00147 -0.00055 -0.16053 -0.16075 1.96862 D7 -0.65692 -0.00107 0.00368 -0.19568 -0.19198 -0.84890 D8 1.48883 -0.00118 0.00336 -0.18361 -0.18025 1.30858 D9 -2.74299 -0.00137 0.00345 -0.18861 -0.18519 -2.92817 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.207980 0.001800 NO RMS Displacement 0.073074 0.001200 NO Predicted change in Energy=-9.077748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024291 -0.009622 0.031594 2 6 0 0.008782 -0.030446 1.548571 3 8 0 1.033424 -0.017532 2.176541 4 1 0 -0.974428 0.103555 2.052207 5 1 0 0.531111 -0.874542 -0.349786 6 8 0 -1.333689 0.047993 -0.495799 7 1 0 -1.897677 -0.580856 -0.108772 8 1 0 0.500315 0.885542 -0.306651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517480 0.000000 3 O 2.391573 1.201834 0.000000 4 H 2.235721 1.112793 2.015339 0.000000 5 H 1.096362 2.142215 2.714611 2.998816 0.000000 6 O 1.412794 2.447004 3.570563 2.573809 2.085635 7 H 1.963564 2.585405 3.759167 2.447578 2.458323 8 H 1.091302 2.126614 2.695550 2.889737 1.760882 6 7 8 6 O 0.000000 7 H 0.929151 0.000000 8 H 2.025052 2.817772 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507393 -0.529533 0.017166 2 6 0 0.715948 0.368201 0.001082 3 8 0 1.838055 -0.062190 0.007747 4 1 0 0.516793 1.448064 -0.179305 5 1 0 -0.472608 -1.164864 0.910002 6 8 0 -1.723062 0.184700 -0.072298 7 1 0 -1.760245 0.893905 0.526842 8 1 0 -0.455207 -1.189193 -0.850627 --------------------------------------------------------------------- Rotational constants (GHZ): 38.1097185 4.3389798 4.0160989 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.0104292339 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.59D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010328 0.001541 -0.001075 Ang= -1.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.117204354 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004313030 -0.009364672 0.001127196 2 6 0.004699885 0.018601986 -0.001130826 3 8 0.000402359 -0.006578064 0.002272126 4 1 -0.001336226 -0.005811355 -0.000275755 5 1 0.001110073 -0.000795402 0.000250828 6 8 0.019576827 0.031502249 -0.019145754 7 1 -0.019729981 -0.028267973 0.016368289 8 1 -0.000409908 0.000713230 0.000533895 ------------------------------------------------------------------- Cartesian Forces: Max 0.031502249 RMS 0.012520924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037925638 RMS 0.007895588 Search for a local minimum. Step number 4 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.56D-03 DEPred=-9.08D-04 R=-1.72D+00 Trust test=-1.72D+00 RLast= 4.43D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00737 0.04541 0.06000 0.07432 Eigenvalues --- 0.11770 0.14538 0.15461 0.16041 0.21264 Eigenvalues --- 0.22037 0.30794 0.31571 0.33617 0.34509 Eigenvalues --- 0.42408 0.60704 1.04897 RFO step: Lambda=-7.10694854D-04 EMin= 4.41299827D-03 Quartic linear search produced a step of -0.74778. Iteration 1 RMS(Cart)= 0.02564962 RMS(Int)= 0.00138741 Iteration 2 RMS(Cart)= 0.00133858 RMS(Int)= 0.00061270 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00061270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86762 0.00086 -0.00150 0.00212 0.00062 2.86824 R2 2.07182 0.00110 0.00269 -0.00130 0.00139 2.07321 R3 2.66979 0.00131 0.00607 -0.00454 0.00153 2.67132 R4 2.06226 0.00022 0.00207 -0.00152 0.00055 2.06282 R5 2.27114 0.00146 -0.00188 0.00203 0.00015 2.27128 R6 2.10287 0.00036 0.00520 -0.00407 0.00113 2.10400 R7 1.75584 0.03793 0.04775 0.00845 0.05620 1.81204 A1 1.90274 -0.00060 -0.01081 0.00752 -0.00330 1.89943 A2 1.97570 0.00305 0.00818 -0.00225 0.00593 1.98163 A3 1.88664 -0.00212 -0.00145 -0.00220 -0.00360 1.88304 A4 1.95177 -0.00012 -0.00080 0.00436 0.00354 1.95531 A5 1.87106 0.00060 0.00195 -0.00129 0.00067 1.87173 A6 1.87170 -0.00102 0.00290 -0.00665 -0.00373 1.86797 A7 2.14215 0.00354 0.01498 -0.00609 0.01069 2.15284 A8 2.01698 -0.00162 -0.00742 0.00491 -0.00071 2.01628 A9 2.11240 -0.00074 0.00003 -0.00018 0.00165 2.11405 A10 1.96003 -0.00639 -0.03291 0.01237 -0.02055 1.93948 D1 1.01752 -0.00499 -0.04897 -0.04245 -0.09143 0.92609 D2 -2.28620 0.00301 0.11603 -0.05180 0.06421 -2.22199 D3 -3.08149 -0.00340 -0.05245 -0.03262 -0.08505 3.11664 D4 -0.10203 0.00460 0.11256 -0.04197 0.07059 -0.03143 D5 -1.01085 -0.00423 -0.04480 -0.04373 -0.08852 -1.09937 D6 1.96862 0.00377 0.12021 -0.05309 0.06712 2.03574 D7 -0.84890 -0.00215 0.14356 -0.16347 -0.01994 -0.86884 D8 1.30858 -0.00070 0.13479 -0.15179 -0.01699 1.29159 D9 -2.92817 -0.00066 0.13848 -0.15499 -0.01650 -2.94467 Item Value Threshold Converged? Maximum Force 0.037926 0.000450 NO RMS Force 0.007896 0.000300 NO Maximum Displacement 0.079920 0.001800 NO RMS Displacement 0.025680 0.001200 NO Predicted change in Energy=-5.926472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024257 0.001322 0.028543 2 6 0 0.012820 0.011845 1.545860 3 8 0 1.030236 -0.053611 2.182391 4 1 0 -0.976979 0.091756 2.049398 5 1 0 0.531688 -0.872578 -0.333186 6 8 0 -1.332342 0.055531 -0.504604 7 1 0 -1.900056 -0.599484 -0.094570 8 1 0 0.502437 0.889311 -0.325926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517806 0.000000 3 O 2.398757 1.201912 0.000000 4 H 2.236003 1.113391 2.016862 0.000000 5 H 1.097098 2.140617 2.692097 2.980389 0.000000 6 O 1.413602 2.452708 3.579614 2.578861 2.089348 7 H 1.973511 2.593035 3.750886 2.434436 2.458637 8 H 1.091595 2.124442 2.731177 2.909799 1.762147 6 7 8 6 O 0.000000 7 H 0.958891 0.000000 8 H 2.023248 2.835844 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510362 -0.529007 0.011553 2 6 0 0.718224 0.360484 -0.044291 3 8 0 1.841931 -0.059513 0.029726 4 1 0 0.517446 1.448746 -0.166815 5 1 0 -0.454047 -1.154527 0.911095 6 8 0 -1.728132 0.185022 -0.062400 7 1 0 -1.741628 0.911017 0.563876 8 1 0 -0.479339 -1.198169 -0.850329 --------------------------------------------------------------------- Rotational constants (GHZ): 38.0997439 4.3177720 4.0007960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7493151785 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.58D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.008032 0.000768 -0.000620 Ang= -0.93 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002652 -0.000820 0.000443 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.119571237 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002015287 -0.002700905 0.000945281 2 6 0.002200282 0.000942545 0.000316706 3 8 0.000097705 -0.000480723 0.000545082 4 1 -0.000469241 0.000052069 -0.000684654 5 1 0.000595771 -0.000410343 0.000961096 6 8 0.000188250 0.007149279 -0.003300687 7 1 -0.000541471 -0.005094440 0.001814665 8 1 -0.000056009 0.000542519 -0.000597489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149279 RMS 0.002169796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004576615 RMS 0.001395833 Search for a local minimum. Step number 5 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -8.03D-04 DEPred=-5.93D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 4.2426D-01 1.1648D+00 Trust test= 1.35D+00 RLast= 3.88D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00630 0.04548 0.05971 0.07452 Eigenvalues --- 0.11882 0.14563 0.16020 0.19573 0.21981 Eigenvalues --- 0.23318 0.30814 0.31629 0.33664 0.34632 Eigenvalues --- 0.42873 0.56443 1.04771 RFO step: Lambda=-1.08515477D-03 EMin= 9.96308685D-04 Quartic linear search produced a step of 0.80460. Iteration 1 RMS(Cart)= 0.08356337 RMS(Int)= 0.08077527 Iteration 2 RMS(Cart)= 0.05447562 RMS(Int)= 0.01358872 Iteration 3 RMS(Cart)= 0.01133197 RMS(Int)= 0.00032735 Iteration 4 RMS(Cart)= 0.00021166 RMS(Int)= 0.00019910 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86824 0.00023 0.00211 0.00304 0.00515 2.87339 R2 2.07321 0.00031 -0.00178 -0.00073 -0.00250 2.07071 R3 2.67132 0.00097 -0.00530 -0.00277 -0.00808 2.66324 R4 2.06282 0.00061 -0.00178 0.00056 -0.00122 2.06160 R5 2.27128 0.00040 0.00215 0.00288 0.00503 2.27631 R6 2.10400 0.00011 -0.00468 -0.00506 -0.00974 2.09426 R7 1.81204 0.00458 -0.00616 0.00147 -0.00469 1.80735 A1 1.89943 -0.00105 0.00897 0.00386 0.01266 1.91210 A2 1.98163 0.00152 -0.00403 0.00429 0.00005 1.98167 A3 1.88304 -0.00037 -0.00134 -0.00676 -0.00824 1.87480 A4 1.95531 0.00038 0.00370 0.01465 0.01820 1.97351 A5 1.87173 0.00028 -0.00155 -0.00150 -0.00295 1.86878 A6 1.86797 -0.00083 -0.00612 -0.01609 -0.02230 1.84567 A7 2.15284 0.00117 -0.00752 -0.00253 -0.01057 2.14226 A8 2.01628 -0.00145 0.00741 -0.00402 0.00286 2.01913 A9 2.11405 0.00028 0.00130 0.00677 0.00754 2.12159 A10 1.93948 -0.00394 0.01888 -0.01496 0.00393 1.94341 D1 0.92609 -0.00070 -0.02088 -0.10276 -0.12370 0.80239 D2 -2.22199 -0.00041 -0.07319 -0.06487 -0.13811 -2.36010 D3 3.11664 0.00008 -0.01200 -0.07740 -0.08938 3.02726 D4 -0.03143 0.00037 -0.06431 -0.03951 -0.10380 -0.13524 D5 -1.09937 -0.00028 -0.02303 -0.09939 -0.12237 -1.22175 D6 2.03574 0.00000 -0.07534 -0.06150 -0.13679 1.89895 D7 -0.86884 -0.00117 -0.17051 -0.28327 -0.45377 -1.32261 D8 1.29159 -0.00110 -0.15870 -0.26311 -0.42167 0.86992 D9 -2.94467 -0.00106 -0.16227 -0.26669 -0.42912 2.90940 Item Value Threshold Converged? Maximum Force 0.004577 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.428370 0.001800 NO RMS Displacement 0.136206 0.001200 NO Predicted change in Energy=-1.136934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057425 0.004043 0.061894 2 6 0 0.031267 0.034470 1.579530 3 8 0 1.062606 -0.144511 2.175603 4 1 0 -0.915723 0.253808 2.111777 5 1 0 0.485108 -0.868133 -0.319793 6 8 0 -1.376442 0.091346 -0.426752 7 1 0 -1.842383 -0.737199 -0.321253 8 1 0 0.456540 0.890268 -0.313101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520530 0.000000 3 O 2.396727 1.204573 0.000000 4 H 2.236310 1.108235 2.019039 0.000000 5 H 1.095773 2.151300 2.661603 3.022187 0.000000 6 O 1.409327 2.451540 3.574470 2.585109 2.097000 7 H 1.970360 2.778312 3.876149 2.785755 2.331171 8 H 1.090951 2.120212 2.762558 2.858010 1.758645 6 7 8 6 O 0.000000 7 H 0.956409 0.000000 8 H 2.002752 2.816693 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509898 -0.513903 -0.026218 2 6 0 0.728128 0.368046 -0.064577 3 8 0 1.843165 -0.068194 0.067266 4 1 0 0.544513 1.446226 -0.243465 5 1 0 -0.442449 -1.204008 0.822264 6 8 0 -1.718337 0.210735 -0.054103 7 1 0 -1.902885 0.612769 0.793852 8 1 0 -0.507184 -1.120180 -0.933189 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3082073 4.2903012 4.0051942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.6672217700 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999473 -0.032438 0.001428 -0.000451 Ang= -3.72 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120427655 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067287 -0.000574348 0.000756944 2 6 0.005973956 -0.000923136 -0.000502677 3 8 -0.002205027 -0.000077929 -0.000099693 4 1 -0.001906412 0.000276106 -0.000181241 5 1 0.000103570 -0.000391139 0.001071841 6 8 -0.002959745 0.007069085 -0.002747063 7 1 -0.001149204 -0.006612617 0.001550521 8 1 0.002210149 0.001233978 0.000151368 ------------------------------------------------------------------- Cartesian Forces: Max 0.007069085 RMS 0.002644135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006459339 RMS 0.002046019 Search for a local minimum. Step number 6 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.56D-04 DEPred=-1.14D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 7.1352D-01 2.4301D+00 Trust test= 7.53D-01 RLast= 8.10D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00638 0.04570 0.06219 0.07529 Eigenvalues --- 0.12054 0.14664 0.16024 0.18795 0.22124 Eigenvalues --- 0.22600 0.30863 0.31752 0.33667 0.34705 Eigenvalues --- 0.43460 0.52788 1.05080 RFO step: Lambda=-3.64270075D-04 EMin= 2.01852541D-03 Quartic linear search produced a step of -0.02565. Iteration 1 RMS(Cart)= 0.01963131 RMS(Int)= 0.00046186 Iteration 2 RMS(Cart)= 0.00038306 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87339 -0.00069 -0.00013 -0.00164 -0.00177 2.87161 R2 2.07071 -0.00001 0.00006 -0.00063 -0.00057 2.07014 R3 2.66324 0.00429 0.00021 0.00807 0.00828 2.67152 R4 2.06160 0.00199 0.00003 0.00502 0.00505 2.06665 R5 2.27631 -0.00193 -0.00013 -0.00122 -0.00135 2.27496 R6 2.09426 0.00160 0.00025 0.00350 0.00375 2.09801 R7 1.80735 0.00646 0.00012 0.00994 0.01006 1.81741 A1 1.91210 -0.00114 -0.00032 -0.01098 -0.01136 1.90074 A2 1.98167 -0.00033 -0.00000 -0.00320 -0.00324 1.97843 A3 1.87480 -0.00066 0.00021 -0.00134 -0.00114 1.87366 A4 1.97351 0.00030 -0.00047 -0.00191 -0.00245 1.97106 A5 1.86878 0.00015 0.00008 0.00047 0.00051 1.86929 A6 1.84567 0.00177 0.00057 0.01842 0.01899 1.86466 A7 2.14226 0.00223 0.00027 0.00723 0.00750 2.14977 A8 2.01913 -0.00225 -0.00007 -0.00961 -0.00968 2.00945 A9 2.12159 0.00003 -0.00019 0.00243 0.00224 2.12383 A10 1.94341 -0.00431 -0.00010 -0.01816 -0.01826 1.92515 D1 0.80239 -0.00031 0.00317 -0.02407 -0.02092 0.78147 D2 -2.36010 0.00008 0.00354 -0.02096 -0.01744 -2.37754 D3 3.02726 -0.00110 0.00229 -0.03815 -0.03583 2.99143 D4 -0.13524 -0.00071 0.00266 -0.03504 -0.03235 -0.16758 D5 -1.22175 0.00047 0.00314 -0.01817 -0.01504 -1.23679 D6 1.89895 0.00086 0.00351 -0.01506 -0.01156 1.88739 D7 -1.32261 0.00048 0.01164 -0.04359 -0.03194 -1.35455 D8 0.86992 -0.00111 0.01081 -0.06296 -0.05216 0.81777 D9 2.90940 0.00033 0.01101 -0.05197 -0.04096 2.86844 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.047760 0.001800 NO RMS Displacement 0.019593 0.001200 NO Predicted change in Energy=-1.830454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061827 0.013692 0.061504 2 6 0 0.034920 0.036938 1.577835 3 8 0 1.059128 -0.169785 2.175777 4 1 0 -0.910949 0.277461 2.107047 5 1 0 0.476689 -0.862796 -0.315099 6 8 0 -1.389948 0.091622 -0.416606 7 1 0 -1.826289 -0.761065 -0.330212 8 1 0 0.461823 0.898025 -0.312340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519591 0.000000 3 O 2.400073 1.203857 0.000000 4 H 2.230432 1.110218 2.021374 0.000000 5 H 1.095473 2.141933 2.650276 3.015379 0.000000 6 O 1.413707 2.451740 3.575857 2.575422 2.098940 7 H 1.966473 2.782363 3.867198 2.802965 2.305273 8 H 1.093624 2.120490 2.772673 2.850093 1.760886 6 7 8 6 O 0.000000 7 H 0.961733 0.000000 8 H 2.022427 2.826367 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510796 -0.516331 -0.036644 2 6 0 0.728055 0.362835 -0.075024 3 8 0 1.843391 -0.063586 0.078147 4 1 0 0.537056 1.438333 -0.273535 5 1 0 -0.434294 -1.200384 0.815576 6 8 0 -1.719206 0.217288 -0.047417 7 1 0 -1.895676 0.582469 0.824610 8 1 0 -0.504121 -1.129058 -0.942478 --------------------------------------------------------------------- Rotational constants (GHZ): 38.0735732 4.2852380 4.0052781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5742638916 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000827 -0.000197 -0.000275 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120654793 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706194 -0.001049091 0.000507447 2 6 0.002493586 0.000027416 0.000438037 3 8 -0.001295325 -0.000115291 -0.000317264 4 1 -0.000796746 0.000073422 -0.000086752 5 1 0.000181231 -0.000062276 0.000060202 6 8 -0.001649241 0.002276197 -0.000921679 7 1 0.000493412 -0.001374886 0.000522838 8 1 -0.000133111 0.000224508 -0.000202829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493586 RMS 0.000957737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088421 RMS 0.000653899 Search for a local minimum. Step number 7 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.27D-04 DEPred=-1.83D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.2000D+00 3.0091D-01 Trust test= 1.24D+00 RLast= 1.00D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00632 0.04474 0.06479 0.07729 Eigenvalues --- 0.12506 0.14536 0.15348 0.16173 0.21358 Eigenvalues --- 0.22596 0.30941 0.31414 0.33673 0.34854 Eigenvalues --- 0.42031 0.51253 1.04402 RFO step: Lambda=-4.26879132D-05 EMin= 1.93738519D-03 Quartic linear search produced a step of 0.34114. Iteration 1 RMS(Cart)= 0.01612820 RMS(Int)= 0.00027095 Iteration 2 RMS(Cart)= 0.00023838 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87161 0.00006 -0.00061 0.00090 0.00030 2.87191 R2 2.07014 0.00012 -0.00019 0.00017 -0.00002 2.07012 R3 2.67152 0.00127 0.00282 0.00134 0.00416 2.67568 R4 2.06665 0.00019 0.00172 -0.00062 0.00110 2.06775 R5 2.27496 -0.00124 -0.00046 -0.00101 -0.00147 2.27349 R6 2.09801 0.00065 0.00128 0.00125 0.00253 2.10054 R7 1.81741 0.00104 0.00343 -0.00114 0.00229 1.81970 A1 1.90074 -0.00001 -0.00387 0.00329 -0.00061 1.90013 A2 1.97843 -0.00043 -0.00111 -0.00332 -0.00444 1.97399 A3 1.87366 0.00028 -0.00039 0.00297 0.00257 1.87623 A4 1.97106 0.00026 -0.00084 0.00224 0.00137 1.97243 A5 1.86929 -0.00000 0.00018 0.00065 0.00081 1.87011 A6 1.86466 -0.00008 0.00648 -0.00577 0.00071 1.86536 A7 2.14977 0.00082 0.00256 0.00203 0.00459 2.15435 A8 2.00945 -0.00089 -0.00330 -0.00300 -0.00630 2.00315 A9 2.12383 0.00007 0.00076 0.00104 0.00180 2.12563 A10 1.92515 -0.00209 -0.00623 -0.00868 -0.01491 1.91024 D1 0.78147 -0.00020 -0.00714 -0.02089 -0.02804 0.75344 D2 -2.37754 0.00011 -0.00595 -0.01592 -0.02188 -2.39942 D3 2.99143 -0.00018 -0.01222 -0.01781 -0.03002 2.96141 D4 -0.16758 0.00013 -0.01103 -0.01284 -0.02386 -0.19144 D5 -1.23679 -0.00034 -0.00513 -0.02491 -0.03005 -1.26684 D6 1.88739 -0.00003 -0.00394 -0.01994 -0.02389 1.86350 D7 -1.35455 0.00005 -0.01090 -0.01750 -0.02840 -1.38295 D8 0.81777 -0.00009 -0.01779 -0.01390 -0.03169 0.78607 D9 2.86844 -0.00000 -0.01397 -0.01551 -0.02948 2.83896 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.044168 0.001800 NO RMS Displacement 0.016101 0.001200 NO Predicted change in Energy=-3.599056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063614 0.017094 0.062065 2 6 0 0.037344 0.039203 1.578295 3 8 0 1.053833 -0.193157 2.178429 4 1 0 -0.906511 0.300271 2.104166 5 1 0 0.475216 -0.858489 -0.316154 6 8 0 -1.397491 0.091372 -0.407033 7 1 0 -1.810865 -0.775478 -0.336630 8 1 0 0.455635 0.903276 -0.315232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519748 0.000000 3 O 2.402476 1.203080 0.000000 4 H 2.227295 1.111557 2.022853 0.000000 5 H 1.095460 2.141616 2.645829 3.018252 0.000000 6 O 1.415909 2.450102 3.574152 2.567260 2.101791 7 H 1.959595 2.783257 3.856308 2.816483 2.287680 8 H 1.094208 2.122977 2.788970 2.841222 1.761874 6 7 8 6 O 0.000000 7 H 0.962945 0.000000 8 H 2.025263 2.820584 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511979 -0.518445 -0.044975 2 6 0 0.728388 0.358851 -0.083404 3 8 0 1.842870 -0.061069 0.086885 4 1 0 0.533069 1.432585 -0.294367 5 1 0 -0.431245 -1.209252 0.801371 6 8 0 -1.717622 0.223984 -0.040411 7 1 0 -1.887101 0.554776 0.847912 8 1 0 -0.515162 -1.123862 -0.956431 --------------------------------------------------------------------- Rotational constants (GHZ): 37.8288584 4.2864032 4.0094436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5511468883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003079 -0.000329 0.000227 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120695020 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000910297 -0.000039408 0.000210105 2 6 0.000310983 0.000033915 0.000288795 3 8 -0.000314403 -0.000071513 -0.000097145 4 1 -0.000015962 0.000085143 -0.000140082 5 1 -0.000037861 0.000095934 -0.000146588 6 8 -0.000489259 -0.000239682 -0.000194031 7 1 -0.000166533 0.000119862 0.000045245 8 1 -0.000197262 0.000015748 0.000033701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910297 RMS 0.000261977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660724 RMS 0.000188604 Search for a local minimum. Step number 8 out of a maximum of 36 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 6 7 8 DE= -4.02D-05 DEPred=-3.60D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 1.2000D+00 2.5521D-01 Trust test= 1.12D+00 RLast= 8.51D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00190 0.00555 0.04474 0.06533 0.07737 Eigenvalues --- 0.12613 0.14496 0.15076 0.17603 0.21106 Eigenvalues --- 0.22922 0.30938 0.31500 0.33696 0.34963 Eigenvalues --- 0.40440 0.52432 1.03861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.23209988D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24147 -0.24147 Iteration 1 RMS(Cart)= 0.00786708 RMS(Int)= 0.00003907 Iteration 2 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87191 0.00005 0.00007 0.00002 0.00009 2.87200 R2 2.07012 -0.00004 -0.00001 -0.00009 -0.00009 2.07003 R3 2.67568 0.00066 0.00100 0.00153 0.00254 2.67822 R4 2.06775 -0.00009 0.00027 -0.00029 -0.00003 2.06772 R5 2.27349 -0.00030 -0.00035 -0.00027 -0.00063 2.27286 R6 2.10054 -0.00003 0.00061 -0.00013 0.00048 2.10102 R7 1.81970 -0.00003 0.00055 0.00019 0.00074 1.82044 A1 1.90013 0.00023 -0.00015 0.00140 0.00125 1.90139 A2 1.97399 -0.00025 -0.00107 -0.00083 -0.00190 1.97209 A3 1.87623 0.00007 0.00062 0.00025 0.00088 1.87711 A4 1.97243 -0.00004 0.00033 -0.00100 -0.00067 1.97176 A5 1.87011 -0.00001 0.00020 0.00050 0.00069 1.87080 A6 1.86536 -0.00001 0.00017 -0.00024 -0.00007 1.86529 A7 2.15435 0.00018 0.00111 0.00079 0.00189 2.15625 A8 2.00315 -0.00024 -0.00152 -0.00104 -0.00256 2.00059 A9 2.12563 0.00005 0.00043 0.00025 0.00068 2.12631 A10 1.91024 0.00031 -0.00360 0.00303 -0.00056 1.90968 D1 0.75344 -0.00002 -0.00677 -0.00856 -0.01533 0.73811 D2 -2.39942 0.00001 -0.00528 -0.00841 -0.01370 -2.41311 D3 2.96141 -0.00007 -0.00725 -0.00939 -0.01664 2.94478 D4 -0.19144 -0.00003 -0.00576 -0.00924 -0.01500 -0.20644 D5 -1.26684 -0.00017 -0.00726 -0.01000 -0.01726 -1.28409 D6 1.86350 -0.00014 -0.00577 -0.00986 -0.01563 1.84787 D7 -1.38295 0.00002 -0.00686 0.01582 0.00896 -1.37399 D8 0.78607 0.00011 -0.00765 0.01624 0.00859 0.79466 D9 2.83896 0.00008 -0.00712 0.01613 0.00902 2.84797 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.022992 0.001800 NO RMS Displacement 0.007865 0.001200 NO Predicted change in Energy=-6.171509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062052 0.018583 0.061065 2 6 0 0.037554 0.039163 1.577454 3 8 0 1.049112 -0.205324 2.180428 4 1 0 -0.905560 0.310408 2.100034 5 1 0 0.479420 -0.854494 -0.319022 6 8 0 -1.398004 0.087815 -0.406953 7 1 0 -1.809791 -0.779634 -0.329591 8 1 0 0.452868 0.907575 -0.315509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519796 0.000000 3 O 2.403439 1.202748 0.000000 4 H 2.225772 1.111813 2.023162 0.000000 5 H 1.095410 2.142543 2.644470 3.021093 0.000000 6 O 1.417251 2.449707 3.573352 2.564573 2.102475 7 H 1.960702 2.778476 3.847512 2.812277 2.290459 8 H 1.094193 2.123661 2.797097 2.834922 1.762273 6 7 8 6 O 0.000000 7 H 0.963338 0.000000 8 H 2.026350 2.822498 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512237 -0.520363 -0.048119 2 6 0 0.728331 0.356635 -0.088685 3 8 0 1.842401 -0.059212 0.091652 4 1 0 0.531142 1.428147 -0.310281 5 1 0 -0.430127 -1.213655 0.795995 6 8 0 -1.717299 0.225482 -0.036154 7 1 0 -1.877849 0.560347 0.852726 8 1 0 -0.520549 -1.122639 -0.961602 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6709554 4.2876036 4.0114256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5363968722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000378 -0.000228 0.000127 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120704717 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295803 -0.000210377 0.000067566 2 6 -0.000354723 0.000079869 0.000044111 3 8 0.000093273 -0.000102728 0.000041306 4 1 0.000152894 0.000090899 -0.000068179 5 1 -0.000022748 0.000122768 -0.000106393 6 8 0.000073676 -0.000433339 0.000007743 7 1 0.000037010 0.000410609 0.000005759 8 1 -0.000275186 0.000042298 0.000008086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433339 RMS 0.000182059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385106 RMS 0.000123678 Search for a local minimum. Step number 9 out of a maximum of 36 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 6 7 8 9 DE= -9.70D-06 DEPred=-6.17D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.2000D+00 1.2468D-01 Trust test= 1.57D+00 RLast= 4.16D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00131 0.00251 0.04688 0.06622 0.07492 Eigenvalues --- 0.12195 0.14778 0.16221 0.18277 0.21825 Eigenvalues --- 0.23010 0.30942 0.31894 0.33703 0.34841 Eigenvalues --- 0.46200 0.58416 1.07087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.12929062D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.78131 -0.21869 Iteration 1 RMS(Cart)= 0.01918481 RMS(Int)= 0.00024591 Iteration 2 RMS(Cart)= 0.00025588 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87200 0.00001 0.00024 -0.00019 0.00005 2.87205 R2 2.07003 -0.00007 -0.00019 -0.00028 -0.00048 2.06955 R3 2.67822 -0.00011 0.00598 -0.00274 0.00325 2.68146 R4 2.06772 -0.00010 0.00018 -0.00028 -0.00009 2.06763 R5 2.27286 0.00012 -0.00158 0.00082 -0.00076 2.27211 R6 2.10102 -0.00014 0.00152 -0.00116 0.00036 2.10138 R7 1.82044 -0.00039 0.00198 -0.00154 0.00045 1.82089 A1 1.90139 0.00016 0.00238 0.00111 0.00348 1.90486 A2 1.97209 -0.00006 -0.00477 0.00135 -0.00343 1.96866 A3 1.87711 0.00005 0.00231 -0.00111 0.00120 1.87830 A4 1.97176 -0.00003 -0.00104 0.00046 -0.00058 1.97118 A5 1.87080 0.00002 0.00157 0.00020 0.00176 1.87256 A6 1.86529 -0.00015 0.00002 -0.00224 -0.00222 1.86307 A7 2.15625 -0.00004 0.00479 -0.00204 0.00274 2.15899 A8 2.00059 0.00002 -0.00650 0.00265 -0.00385 1.99673 A9 2.12631 0.00002 0.00176 -0.00063 0.00112 2.12743 A10 1.90968 0.00021 -0.00439 0.00294 -0.00145 1.90823 D1 0.73811 -0.00002 -0.03679 -0.00304 -0.03982 0.69828 D2 -2.41311 -0.00005 -0.03218 -0.00646 -0.03863 -2.45174 D3 2.94478 0.00003 -0.03984 -0.00057 -0.04041 2.90436 D4 -0.20644 -0.00001 -0.03522 -0.00400 -0.03922 -0.24566 D5 -1.28409 -0.00016 -0.04109 -0.00326 -0.04436 -1.32845 D6 1.84787 -0.00019 -0.03648 -0.00668 -0.04317 1.80471 D7 -1.37399 -0.00002 0.01171 -0.00065 0.01106 -1.36293 D8 0.79466 0.00013 0.01025 0.00229 0.01254 0.80720 D9 2.84797 0.00004 0.01158 0.00138 0.01296 2.86093 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.057349 0.001800 NO RMS Displacement 0.019183 0.001200 NO Predicted change in Energy=-1.051995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059998 0.021080 0.059783 2 6 0 0.037610 0.039135 1.576361 3 8 0 1.038180 -0.235672 2.183797 4 1 0 -0.900005 0.339001 2.093571 5 1 0 0.488537 -0.845161 -0.325065 6 8 0 -1.399201 0.079074 -0.405667 7 1 0 -1.804746 -0.790766 -0.319715 8 1 0 0.443170 0.917401 -0.315160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519823 0.000000 3 O 2.404859 1.202347 0.000000 4 H 2.223281 1.112001 2.023598 0.000000 5 H 1.095158 2.144932 2.639691 3.029866 0.000000 6 O 1.418970 2.448358 3.570044 2.561826 2.103393 7 H 1.961443 2.770941 3.828567 2.814050 2.293934 8 H 1.094144 2.124543 2.815741 2.817915 1.763174 6 7 8 6 O 0.000000 7 H 0.963574 0.000000 8 H 2.026158 2.823293 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513056 -0.523251 -0.056690 2 6 0 0.728398 0.352373 -0.100707 3 8 0 1.840581 -0.056262 0.103504 4 1 0 0.530369 1.418145 -0.348623 5 1 0 -0.427352 -1.226030 0.778851 6 8 0 -1.715699 0.229175 -0.025390 7 1 0 -1.859561 0.563716 0.866721 8 1 0 -0.534568 -1.113869 -0.977482 --------------------------------------------------------------------- Rotational constants (GHZ): 37.3217844 4.2920121 4.0188946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5297198030 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000701 -0.000484 0.000413 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120717752 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586372 -0.000248951 -0.000139638 2 6 -0.001059530 0.000203698 -0.000414301 3 8 0.000601862 -0.000177397 0.000269660 4 1 0.000328518 0.000053179 0.000066572 5 1 0.000036118 0.000106408 -0.000001417 6 8 0.000747916 -0.000583764 0.000208620 7 1 0.000100855 0.000550363 -0.000034507 8 1 -0.000169367 0.000096463 0.000045010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059530 RMS 0.000390152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859580 RMS 0.000273643 Search for a local minimum. Step number 10 out of a maximum of 36 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 6 7 8 9 10 DE= -1.30D-05 DEPred=-1.05D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.2000D+00 3.0886D-01 Trust test= 1.24D+00 RLast= 1.03D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00086 0.00228 0.04632 0.06513 0.07484 Eigenvalues --- 0.12208 0.14661 0.16604 0.18068 0.21762 Eigenvalues --- 0.23785 0.30985 0.31791 0.33684 0.34869 Eigenvalues --- 0.49073 0.56042 1.11206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.37423204D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41825 -2.00000 0.38074 0.20102 Iteration 1 RMS(Cart)= 0.02174066 RMS(Int)= 0.00031405 Iteration 2 RMS(Cart)= 0.00032882 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87205 -0.00009 -0.00004 -0.00043 -0.00047 2.87158 R2 2.06955 -0.00007 -0.00062 0.00004 -0.00058 2.06897 R3 2.68146 -0.00086 0.00229 -0.00187 0.00043 2.68189 R4 2.06763 -0.00001 -0.00034 0.00033 -0.00001 2.06762 R5 2.27211 0.00068 -0.00041 0.00062 0.00020 2.27231 R6 2.10138 -0.00023 -0.00028 -0.00026 -0.00054 2.10084 R7 1.82089 -0.00054 -0.00026 -0.00046 -0.00072 1.82017 A1 1.90486 -0.00002 0.00432 -0.00113 0.00319 1.90806 A2 1.96866 0.00021 -0.00287 0.00135 -0.00152 1.96714 A3 1.87830 -0.00008 0.00067 -0.00126 -0.00060 1.87770 A4 1.97118 -0.00001 -0.00070 0.00102 0.00033 1.97151 A5 1.87256 0.00005 0.00193 -0.00008 0.00184 1.87440 A6 1.86307 -0.00016 -0.00325 -0.00006 -0.00332 1.85976 A7 2.15899 -0.00027 0.00187 -0.00092 0.00095 2.15994 A8 1.99673 0.00035 -0.00271 0.00196 -0.00075 1.99599 A9 2.12743 -0.00008 0.00083 -0.00104 -0.00021 2.12722 A10 1.90823 0.00023 0.00127 -0.00056 0.00070 1.90893 D1 0.69828 -0.00004 -0.04193 -0.00478 -0.04671 0.65158 D2 -2.45174 -0.00013 -0.04243 -0.00505 -0.04747 -2.49921 D3 2.90436 0.00008 -0.04160 -0.00331 -0.04492 2.85945 D4 -0.24566 -0.00001 -0.04210 -0.00358 -0.04568 -0.29134 D5 -1.32845 -0.00005 -0.04683 -0.00341 -0.05024 -1.37869 D6 1.80471 -0.00014 -0.04733 -0.00367 -0.05100 1.75371 D7 -1.36293 -0.00003 0.01618 0.00109 0.01728 -1.34565 D8 0.80720 0.00009 0.01916 0.00147 0.02063 0.82783 D9 2.86093 0.00005 0.01906 0.00190 0.02096 2.88189 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.063684 0.001800 NO RMS Displacement 0.021730 0.001200 NO Predicted change in Energy=-6.287220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058705 0.023006 0.058326 2 6 0 0.036384 0.038878 1.574838 3 8 0 1.025274 -0.269372 2.185553 4 1 0 -0.891338 0.371820 2.089028 5 1 0 0.500063 -0.834372 -0.330758 6 8 0 -1.398657 0.067878 -0.407109 7 1 0 -1.800311 -0.802047 -0.308908 8 1 0 0.430837 0.928301 -0.313065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519573 0.000000 3 O 2.405325 1.202453 0.000000 4 H 2.222318 1.111715 2.023326 0.000000 5 H 1.094854 2.146826 2.631899 3.040766 0.000000 6 O 1.419195 2.447100 3.565260 2.565239 2.103574 7 H 1.961826 2.762083 3.806574 2.820335 2.300705 8 H 1.094140 2.123875 2.833878 2.797832 1.764120 6 7 8 6 O 0.000000 7 H 0.963192 0.000000 8 H 2.023913 2.823498 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514137 -0.524718 -0.066099 2 6 0 0.728471 0.348631 -0.113967 3 8 0 1.837640 -0.054323 0.116827 4 1 0 0.534491 1.407255 -0.392526 5 1 0 -0.423103 -1.239421 0.758291 6 8 0 -1.713751 0.231737 -0.013036 7 1 0 -1.839012 0.569890 0.880106 8 1 0 -0.549492 -1.100513 -0.995804 --------------------------------------------------------------------- Rotational constants (GHZ): 36.9647174 4.2983652 4.0298711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5507086733 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000927 -0.000513 0.000552 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120729931 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000916812 -0.000163332 -0.000162583 2 6 -0.000783335 0.000188649 -0.000525790 3 8 0.000561318 -0.000173946 0.000284599 4 1 0.000216776 0.000015480 0.000119045 5 1 0.000100655 0.000019171 0.000091275 6 8 0.000758381 -0.000095557 0.000132117 7 1 0.000023041 0.000086849 0.000014455 8 1 0.000039978 0.000122686 0.000046882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916812 RMS 0.000350876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786128 RMS 0.000234293 Search for a local minimum. Step number 11 out of a maximum of 36 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 6 7 8 9 10 11 DE= -1.22D-05 DEPred=-6.29D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.2000D+00 3.6568D-01 Trust test= 1.94D+00 RLast= 1.22D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00059 0.00221 0.04549 0.06445 0.07724 Eigenvalues --- 0.12861 0.14579 0.16464 0.17310 0.21641 Eigenvalues --- 0.24385 0.31121 0.31504 0.33707 0.35175 Eigenvalues --- 0.49828 0.52927 1.10035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-7.46536400D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.83871 -1.01828 0.22564 -0.04607 0.00000 Iteration 1 RMS(Cart)= 0.01516879 RMS(Int)= 0.00015451 Iteration 2 RMS(Cart)= 0.00016175 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87158 -0.00012 -0.00040 -0.00026 -0.00066 2.87092 R2 2.06897 0.00000 -0.00040 0.00018 -0.00022 2.06876 R3 2.68189 -0.00079 -0.00011 -0.00093 -0.00104 2.68085 R4 2.06762 0.00010 0.00001 0.00030 0.00031 2.06794 R5 2.27231 0.00065 0.00028 0.00032 0.00060 2.27291 R6 2.10084 -0.00012 -0.00050 -0.00001 -0.00051 2.10033 R7 1.82017 -0.00009 -0.00065 0.00038 -0.00028 1.81989 A1 1.90806 -0.00019 0.00211 -0.00140 0.00071 1.90877 A2 1.96714 0.00030 -0.00074 0.00106 0.00032 1.96746 A3 1.87770 -0.00014 -0.00068 -0.00064 -0.00132 1.87638 A4 1.97151 0.00002 0.00035 0.00051 0.00085 1.97236 A5 1.87440 0.00005 0.00126 -0.00037 0.00090 1.87530 A6 1.85976 -0.00005 -0.00239 0.00078 -0.00160 1.85815 A7 2.15994 -0.00022 0.00039 -0.00051 -0.00012 2.15982 A8 1.99599 0.00032 -0.00005 0.00103 0.00098 1.99697 A9 2.12722 -0.00010 -0.00035 -0.00051 -0.00086 2.12635 A10 1.90893 0.00001 0.00082 -0.00037 0.00045 1.90938 D1 0.65158 -0.00007 -0.03273 -0.00077 -0.03349 0.61808 D2 -2.49921 -0.00013 -0.03351 -0.00068 -0.03418 -2.53340 D3 2.85945 0.00003 -0.03118 -0.00040 -0.03158 2.82787 D4 -0.29134 -0.00003 -0.03196 -0.00031 -0.03227 -0.32361 D5 -1.37869 0.00005 -0.03496 0.00076 -0.03420 -1.41289 D6 1.75371 -0.00000 -0.03574 0.00085 -0.03489 1.71882 D7 -1.34565 0.00000 0.01292 0.00021 0.01313 -1.33252 D8 0.82783 0.00000 0.01545 -0.00042 0.01502 0.84286 D9 2.88189 0.00004 0.01567 -0.00009 0.01557 2.89746 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.044191 0.001800 NO RMS Displacement 0.015162 0.001200 NO Predicted change in Energy=-3.723313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058731 0.024414 0.057279 2 6 0 0.035085 0.038887 1.573535 3 8 0 1.015974 -0.292757 2.185517 4 1 0 -0.883980 0.394716 2.087362 5 1 0 0.508130 -0.826771 -0.333365 6 8 0 -1.397967 0.059832 -0.409350 7 1 0 -1.797205 -0.809967 -0.302029 8 1 0 0.422242 0.935737 -0.311044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519224 0.000000 3 O 2.405200 1.202770 0.000000 4 H 2.222475 1.111447 2.022890 0.000000 5 H 1.094738 2.146952 2.624471 3.047937 0.000000 6 O 1.418644 2.446612 3.561568 2.570972 2.103579 7 H 1.961527 2.756008 3.790695 2.827442 2.305609 8 H 1.094306 2.122703 2.845089 2.784110 1.764740 6 7 8 6 O 0.000000 7 H 0.963047 0.000000 8 H 2.022383 2.823740 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515036 -0.524761 -0.072701 2 6 0 0.728594 0.346366 -0.123331 3 8 0 1.835145 -0.053527 0.126238 4 1 0 0.539777 1.399768 -0.423342 5 1 0 -0.418873 -1.247625 0.743799 6 8 0 -1.712487 0.232862 -0.004376 7 1 0 -1.824547 0.574126 0.889179 8 1 0 -0.558971 -1.090572 -1.008347 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7282991 4.3029287 4.0386203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5732135539 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000659 -0.000340 0.000406 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120734709 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629244 -0.000051683 -0.000100625 2 6 -0.000323286 0.000077526 -0.000319860 3 8 0.000286779 -0.000085258 0.000154803 4 1 0.000076952 -0.000001254 0.000085934 5 1 0.000081574 -0.000025267 0.000087365 6 8 0.000410600 0.000126824 0.000041829 7 1 -0.000004888 -0.000118103 0.000029457 8 1 0.000101512 0.000077215 0.000021097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629244 RMS 0.000202203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406192 RMS 0.000131776 Search for a local minimum. Step number 12 out of a maximum of 36 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 6 7 8 9 10 11 12 DE= -4.78D-06 DEPred=-3.72D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 1.2000D+00 2.5750D-01 Trust test= 1.28D+00 RLast= 8.58D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00065 0.00224 0.04527 0.06415 0.07836 Eigenvalues --- 0.12944 0.14065 0.15015 0.17691 0.21462 Eigenvalues --- 0.23895 0.31008 0.31466 0.33746 0.35363 Eigenvalues --- 0.42981 0.55351 1.04088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.54077024D-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: 2.12814 -2.00000 0.87186 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00231368 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87092 -0.00008 -0.00033 0.00002 -0.00032 2.87060 R2 2.06876 0.00003 0.00026 0.00001 0.00026 2.06902 R3 2.68085 -0.00041 -0.00155 -0.00011 -0.00166 2.67919 R4 2.06794 0.00010 0.00036 -0.00000 0.00036 2.06829 R5 2.27291 0.00034 0.00050 0.00002 0.00052 2.27342 R6 2.10033 -0.00002 -0.00010 -0.00005 -0.00015 2.10018 R7 1.81989 0.00011 0.00032 -0.00012 0.00020 1.82009 A1 1.90877 -0.00017 -0.00198 -0.00003 -0.00202 1.90675 A2 1.96746 0.00019 0.00168 0.00003 0.00171 1.96917 A3 1.87638 -0.00009 -0.00097 0.00004 -0.00092 1.87546 A4 1.97236 0.00002 0.00068 0.00004 0.00072 1.97308 A5 1.87530 0.00002 -0.00060 -0.00000 -0.00060 1.87470 A6 1.85815 0.00002 0.00108 -0.00008 0.00100 1.85916 A7 2.15982 -0.00011 -0.00097 -0.00010 -0.00106 2.15876 A8 1.99697 0.00017 0.00175 0.00014 0.00189 1.99886 A9 2.12635 -0.00006 -0.00079 -0.00004 -0.00083 2.12552 A10 1.90938 -0.00009 -0.00011 0.00002 -0.00009 1.90929 D1 0.61808 -0.00005 0.00294 0.00011 0.00304 0.62113 D2 -2.53340 -0.00007 0.00282 -0.00020 0.00262 -2.53078 D3 2.82787 -0.00000 0.00354 0.00016 0.00370 2.83157 D4 -0.32361 -0.00002 0.00342 -0.00015 0.00327 -0.32034 D5 -1.41289 0.00007 0.00522 0.00010 0.00532 -1.40757 D6 1.71882 0.00005 0.00510 -0.00021 0.00489 1.72371 D7 -1.33252 0.00002 -0.00026 -0.00008 -0.00034 -1.33287 D8 0.84286 -0.00004 -0.00104 -0.00007 -0.00111 0.84175 D9 2.89746 0.00002 -0.00071 -0.00010 -0.00080 2.89666 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.005188 0.001800 NO RMS Displacement 0.002314 0.001200 NO Predicted change in Energy=-1.909380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059917 0.024285 0.057379 2 6 0 0.034626 0.039072 1.573418 3 8 0 1.017619 -0.290011 2.183940 4 1 0 -0.884064 0.392326 2.089519 5 1 0 0.507271 -0.827738 -0.331349 6 8 0 -1.397721 0.060537 -0.410624 7 1 0 -1.797615 -0.809134 -0.303768 8 1 0 0.423347 0.934756 -0.310610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519056 0.000000 3 O 2.404607 1.203042 0.000000 4 H 2.223571 1.111369 2.022597 0.000000 5 H 1.094876 2.145434 2.622267 3.047125 0.000000 6 O 1.417766 2.447141 3.562095 2.573839 2.103405 7 H 1.960767 2.756880 3.792588 2.829471 2.305126 8 H 1.094494 2.122006 2.841829 2.786426 1.764613 6 7 8 6 O 0.000000 7 H 0.963152 0.000000 8 H 2.022511 2.823804 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515002 -0.523465 -0.072276 2 6 0 0.728584 0.347477 -0.122126 3 8 0 1.835153 -0.054545 0.125245 4 1 0 0.541703 1.401954 -0.419269 5 1 0 -0.417296 -1.245764 0.744726 6 8 0 -1.713022 0.231726 -0.005228 7 1 0 -1.826524 0.572767 0.888344 8 1 0 -0.556427 -1.090482 -1.007527 --------------------------------------------------------------------- Rotational constants (GHZ): 36.8016070 4.3021506 4.0379491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5806333264 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000300 0.000063 -0.000064 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120735938 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030424 -0.000032718 0.000003466 2 6 0.000005484 -0.000013484 0.000023914 3 8 0.000003475 0.000003087 -0.000008695 4 1 0.000001741 0.000012648 -0.000003769 5 1 0.000009635 0.000015527 -0.000002462 6 8 0.000010722 0.000009528 -0.000016927 7 1 0.000001069 0.000000273 0.000003703 8 1 -0.000001702 0.000005140 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032718 RMS 0.000012818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029458 RMS 0.000009386 Search for a local minimum. Step number 13 out of a maximum of 36 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 6 7 8 9 10 11 12 13 DE= -1.23D-06 DEPred=-1.91D-07 R= 6.44D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.2000D+00 3.1924D-02 Trust test= 6.44D+00 RLast= 1.06D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00065 0.00227 0.04545 0.06292 0.06934 Eigenvalues --- 0.10855 0.14688 0.15047 0.18302 0.20837 Eigenvalues --- 0.22159 0.30948 0.31622 0.33622 0.34692 Eigenvalues --- 0.40822 0.53055 1.02554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-9.67388657D-08. 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: 0.97304 0.15296 -0.12600 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196236 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87060 0.00001 -0.00007 0.00005 -0.00002 2.87058 R2 2.06902 -0.00001 -0.00003 -0.00001 -0.00004 2.06898 R3 2.67919 -0.00001 -0.00009 0.00007 -0.00001 2.67918 R4 2.06829 0.00000 0.00003 0.00002 0.00005 2.06834 R5 2.27342 -0.00000 0.00006 -0.00003 0.00003 2.27345 R6 2.10018 0.00000 -0.00006 0.00004 -0.00002 2.10016 R7 1.82009 -0.00000 -0.00004 0.00004 0.00000 1.82010 A1 1.90675 -0.00000 0.00014 0.00001 0.00015 1.90690 A2 1.96917 0.00003 -0.00001 0.00010 0.00009 1.96927 A3 1.87546 -0.00001 -0.00014 -0.00007 -0.00021 1.87525 A4 1.97308 -0.00000 0.00009 0.00005 0.00014 1.97322 A5 1.87470 -0.00000 0.00013 -0.00011 0.00002 1.87471 A6 1.85916 -0.00001 -0.00023 -0.00000 -0.00023 1.85893 A7 2.15876 -0.00001 0.00001 0.00001 0.00002 2.15878 A8 1.99886 0.00000 0.00007 -0.00009 -0.00001 1.99884 A9 2.12552 0.00001 -0.00009 0.00008 -0.00001 2.12551 A10 1.90929 -0.00000 0.00006 -0.00009 -0.00003 1.90925 D1 0.62113 -0.00001 -0.00430 -0.00004 -0.00434 0.61679 D2 -2.53078 -0.00002 -0.00438 -0.00023 -0.00461 -2.53538 D3 2.83157 0.00001 -0.00408 0.00011 -0.00397 2.82760 D4 -0.32034 -0.00000 -0.00415 -0.00008 -0.00423 -0.32457 D5 -1.40757 0.00001 -0.00445 0.00012 -0.00433 -1.41190 D6 1.72371 -0.00001 -0.00453 -0.00007 -0.00459 1.71911 D7 -1.33287 -0.00001 0.00166 -0.00021 0.00146 -1.33141 D8 0.84175 0.00001 0.00192 -0.00007 0.00185 0.84360 D9 2.89666 -0.00000 0.00198 -0.00018 0.00181 2.89846 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005739 0.001800 NO RMS Displacement 0.001962 0.001200 NO Predicted change in Energy=-4.735626D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059950 0.024425 0.057283 2 6 0 0.034507 0.039032 1.573316 3 8 0 1.016444 -0.292996 2.183976 4 1 0 -0.883054 0.395363 2.089286 5 1 0 0.508304 -0.826727 -0.331735 6 8 0 -1.397714 0.059529 -0.410899 7 1 0 -1.797210 -0.810202 -0.303028 8 1 0 0.422221 0.935669 -0.310294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519043 0.000000 3 O 2.404621 1.203058 0.000000 4 H 2.223540 1.111358 2.022597 0.000000 5 H 1.094855 2.145517 2.621426 3.048069 0.000000 6 O 1.417759 2.447200 3.561714 2.574604 2.103479 7 H 1.960739 2.756275 3.790691 2.830589 2.305753 8 H 1.094518 2.121855 2.843256 2.784540 1.764627 6 7 8 6 O 0.000000 7 H 0.963154 0.000000 8 H 2.022352 2.823826 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515113 -0.523452 -0.073124 2 6 0 0.728659 0.347184 -0.123268 3 8 0 1.834866 -0.054438 0.126439 4 1 0 0.542349 1.400950 -0.423238 5 1 0 -0.416804 -1.246928 0.742735 6 8 0 -1.712919 0.231889 -0.004133 7 1 0 -1.824800 0.573095 0.889582 8 1 0 -0.557607 -1.089117 -1.009173 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7712269 4.3024764 4.0388714 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5814929998 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000114 -0.000041 0.000050 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120735983 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002955 -0.000004879 0.000001530 2 6 0.000014908 -0.000003211 0.000010650 3 8 -0.000011159 0.000003873 -0.000009474 4 1 -0.000003409 0.000000161 -0.000000304 5 1 0.000000185 -0.000000097 -0.000001479 6 8 -0.000000184 0.000009063 -0.000003645 7 1 -0.000000037 -0.000007197 0.000002201 8 1 0.000002651 0.000002287 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014908 RMS 0.000005733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015005 RMS 0.000003671 Search for a local minimum. Step number 14 out of a maximum of 36 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 6 7 8 9 10 11 12 13 14 DE= -4.52D-08 DEPred=-4.74D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.11D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00069 0.00220 0.04524 0.06290 0.06843 Eigenvalues --- 0.10854 0.14192 0.14901 0.17652 0.20593 Eigenvalues --- 0.21988 0.30932 0.31441 0.33605 0.34630 Eigenvalues --- 0.40625 0.50802 1.02650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.58269897D-10. 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: 0.92686 0.09474 -0.02160 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019348 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87058 0.00000 -0.00001 0.00001 0.00001 2.87058 R2 2.06898 0.00000 0.00001 -0.00000 0.00001 2.06898 R3 2.67918 0.00000 -0.00003 0.00003 -0.00000 2.67917 R4 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 R5 2.27345 -0.00002 0.00001 -0.00003 -0.00002 2.27343 R6 2.10016 0.00000 -0.00000 0.00001 0.00001 2.10017 R7 1.82010 0.00001 0.00000 0.00001 0.00001 1.82011 A1 1.90690 0.00000 -0.00005 0.00005 -0.00000 1.90690 A2 1.96927 0.00000 0.00003 -0.00001 0.00002 1.96928 A3 1.87525 -0.00000 -0.00000 -0.00000 -0.00001 1.87524 A4 1.97322 -0.00000 0.00001 -0.00002 -0.00001 1.97321 A5 1.87471 -0.00000 -0.00001 -0.00000 -0.00002 1.87470 A6 1.85893 0.00000 0.00004 -0.00002 0.00002 1.85895 A7 2.15878 -0.00000 -0.00002 0.00001 -0.00001 2.15876 A8 1.99884 -0.00000 0.00004 -0.00004 -0.00000 1.99884 A9 2.12551 0.00000 -0.00002 0.00003 0.00002 2.12553 A10 1.90925 -0.00001 0.00000 -0.00003 -0.00003 1.90922 D1 0.61679 -0.00000 0.00038 0.00004 0.00042 0.61721 D2 -2.53538 0.00000 0.00039 0.00003 0.00042 -2.53496 D3 2.82760 0.00000 0.00037 0.00005 0.00042 2.82801 D4 -0.32457 0.00000 0.00038 0.00003 0.00041 -0.32416 D5 -1.41190 0.00000 0.00043 0.00002 0.00045 -1.41145 D6 1.71911 0.00000 0.00044 0.00001 0.00045 1.71956 D7 -1.33141 -0.00000 -0.00011 0.00012 0.00000 -1.33141 D8 0.84360 0.00000 -0.00016 0.00016 -0.00000 0.84360 D9 2.89846 0.00000 -0.00015 0.00014 -0.00001 2.89845 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-7.978913D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4178 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2031 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1114 -DE/DX = 0.0 ! ! R7 R(6,7) 0.9632 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.2574 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.8306 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.4438 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.0573 -DE/DX = 0.0 ! ! A5 A(5,1,8) 107.4133 -DE/DX = 0.0 ! ! A6 A(6,1,8) 106.5087 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6889 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.5252 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.783 -DE/DX = 0.0 ! ! A10 A(1,6,7) 109.3922 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 35.3392 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -145.2668 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 162.0094 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -18.5966 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -80.8959 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 98.498 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -76.2842 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) 48.3347 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) 166.0697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059950 0.024425 0.057283 2 6 0 0.034507 0.039032 1.573316 3 8 0 1.016444 -0.292996 2.183976 4 1 0 -0.883054 0.395363 2.089286 5 1 0 0.508304 -0.826727 -0.331735 6 8 0 -1.397714 0.059529 -0.410899 7 1 0 -1.797210 -0.810202 -0.303028 8 1 0 0.422221 0.935669 -0.310294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519043 0.000000 3 O 2.404621 1.203058 0.000000 4 H 2.223540 1.111358 2.022597 0.000000 5 H 1.094855 2.145517 2.621426 3.048069 0.000000 6 O 1.417759 2.447200 3.561714 2.574604 2.103479 7 H 1.960739 2.756275 3.790691 2.830589 2.305753 8 H 1.094518 2.121855 2.843256 2.784540 1.764627 6 7 8 6 O 0.000000 7 H 0.963154 0.000000 8 H 2.022352 2.823826 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515113 -0.523452 -0.073124 2 6 0 0.728659 0.347184 -0.123268 3 8 0 1.834866 -0.054438 0.126439 4 1 0 0.542349 1.400950 -0.423238 5 1 0 -0.416804 -1.246928 0.742735 6 8 0 -1.712919 0.231889 -0.004133 7 1 0 -1.824800 0.573095 0.889582 8 1 0 -0.557607 -1.089117 -1.009173 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7712269 4.3024764 4.0388714 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15378 -19.14251 -10.27507 -10.24485 -1.07464 Alpha occ. eigenvalues -- -1.05314 -0.74723 -0.60878 -0.55252 -0.48232 Alpha occ. eigenvalues -- -0.47356 -0.46196 -0.40352 -0.36823 -0.32909 Alpha occ. eigenvalues -- -0.27151 Alpha virt. eigenvalues -- -0.05628 -0.00758 0.02079 0.02413 0.03834 Alpha virt. eigenvalues -- 0.06533 0.08277 0.08479 0.12693 0.13268 Alpha virt. eigenvalues -- 0.14298 0.16034 0.17818 0.18943 0.19930 Alpha virt. eigenvalues -- 0.21839 0.23344 0.24461 0.24584 0.26736 Alpha virt. eigenvalues -- 0.28881 0.30935 0.32777 0.38022 0.43976 Alpha virt. eigenvalues -- 0.45607 0.49072 0.51987 0.53909 0.55182 Alpha virt. eigenvalues -- 0.58947 0.60567 0.61861 0.63720 0.64819 Alpha virt. eigenvalues -- 0.74924 0.77466 0.84245 0.90851 0.93444 Alpha virt. eigenvalues -- 0.98889 1.00907 1.02132 1.04129 1.08128 Alpha virt. eigenvalues -- 1.09367 1.10134 1.12330 1.20825 1.21587 Alpha virt. eigenvalues -- 1.32633 1.33607 1.37924 1.41799 1.48155 Alpha virt. eigenvalues -- 1.51427 1.53272 1.66380 1.71752 1.72061 Alpha virt. eigenvalues -- 1.76594 1.86157 1.88719 1.92914 1.99267 Alpha virt. eigenvalues -- 2.03438 2.08571 2.14596 2.23862 2.28882 Alpha virt. eigenvalues -- 2.33403 2.35348 2.45249 2.48448 2.56013 Alpha virt. eigenvalues -- 2.58043 2.70696 2.72138 2.77153 2.84740 Alpha virt. eigenvalues -- 2.95076 3.03892 3.19085 3.26586 3.29548 Alpha virt. eigenvalues -- 3.32255 3.34763 3.39344 3.44724 3.50918 Alpha virt. eigenvalues -- 3.56012 3.63621 3.86041 3.94343 4.18222 Alpha virt. eigenvalues -- 4.33806 5.00834 5.03061 5.12801 5.36464 Alpha virt. eigenvalues -- 5.75909 5.95603 6.76850 6.81522 6.86018 Alpha virt. eigenvalues -- 6.93525 6.98726 7.01100 7.12680 7.18208 Alpha virt. eigenvalues -- 7.19419 7.28652 23.89072 24.03010 49.90752 Alpha virt. eigenvalues -- 49.93421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823655 0.374344 -0.076838 -0.089523 0.411963 0.185661 2 C 0.374344 4.761085 0.403503 0.412879 -0.046932 -0.038016 3 O -0.076838 0.403503 8.071469 -0.061255 0.004662 0.005222 4 H -0.089523 0.412879 -0.061255 0.614186 0.005739 0.017001 5 H 0.411963 -0.046932 0.004662 0.005739 0.565853 -0.031207 6 O 0.185661 -0.038016 0.005222 0.017001 -0.031207 8.068643 7 H -0.008048 -0.001166 -0.000033 -0.000409 -0.012076 0.267509 8 H 0.407405 -0.031912 0.000540 0.002494 -0.030288 -0.054353 7 8 1 C -0.008048 0.407405 2 C -0.001166 -0.031912 3 O -0.000033 0.000540 4 H -0.000409 0.002494 5 H -0.012076 -0.030288 6 O 0.267509 -0.054353 7 H 0.480491 0.009946 8 H 0.009946 0.560991 Mulliken charges: 1 1 C -0.028621 2 C 0.166216 3 O -0.347270 4 H 0.098887 5 H 0.132286 6 O -0.420461 7 H 0.263785 8 H 0.135177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238843 2 C 0.265103 3 O -0.347270 6 O -0.156676 Electronic spatial extent (au): = 306.6921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6524 Y= 0.2556 Z= 0.8326 Tot= 1.8678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5635 YY= -22.6427 ZZ= -21.3782 XY= 0.6232 XZ= -3.6443 YZ= 1.2752 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0354 YY= 2.8854 ZZ= 4.1499 XY= 0.6232 XZ= -3.6443 YZ= 1.2752 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3137 YYY= 0.9832 ZZZ= 2.0919 XYY= -1.0723 XXY= 2.3064 XXZ= 4.9839 XZZ= -3.2569 YZZ= 0.1566 YYZ= 0.6454 XYZ= -2.3273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.9168 YYYY= -58.7246 ZZZZ= -30.2560 XXXY= -6.8104 XXXZ= -14.2736 YYYX= -0.4710 YYYZ= 0.6953 ZZZX= -3.6505 ZZZY= 2.4186 XXYY= -55.8342 XXZZ= -45.9083 YYZZ= -13.5776 XXYZ= 4.9435 YYXZ= -2.0692 ZZXY= -1.5434 N-N= 1.155814929998D+02 E-N=-7.692760421112D+02 KE= 2.283149172428D+02 B after Tr= 0.100163 0.027602 -0.090047 Rot= 0.999218 0.026359 0.021346 -0.020343 Ang= 4.53 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.519043 B2=1.20305761 B3=1.11135774 B4=1.09485473 B5=1.41775852 B6=0.96315371 B7=1.09451792 A1=123.68887369 A2=121.78302484 A3=109.25739479 A4=112.83064178 A5=109.3921878 A6=107.44381998 D1=-179.3513835 D2=35.33920517 D3=162.009394 D4=-76.28419165 D5=-80.89594899 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O2 gauche, anti hydroxyac etal Cs\\0,1\C,-0.0599504191,0.0244245537,0.0572833153\C,0.0345070487, 0.039031891,1.5733163115\O,1.0164439449,-0.2929964103,2.1839755912\H,- 0.8830543826,0.3953631987,2.0892863098\H,0.5083042643,-0.8267266499,-0 .3317348392\O,-1.3977142324,0.0595286191,-0.4108992548\H,-1.7972104341 ,-0.8102021133,-0.3030275843\H,0.4222209007,0.9356692686,-0.310294385\ \Version=ES64L-G16RevC.01\State=1-A\HF=-229.120736\RMSD=6.634e-09\RMSF =5.733e-06\Dipole=-0.504932,-0.2838311,-0.4522249\Quadrupole=-0.790353 9,2.6497508,-1.8593969,2.7708269,-3.5261951,1.8793518\PG=C01 [X(C2H4O2 )]\\@ The archive entry for this job was punched. CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 11 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:45:15 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" ------------------------------------ C2H4O2 gauche, anti hydroxyacetal Cs ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0599504191,0.0244245537,0.0572833153 C,0,0.0345070487,0.039031891,1.5733163115 O,0,1.0164439449,-0.2929964103,2.1839755912 H,0,-0.8830543826,0.3953631987,2.0892863098 H,0,0.5083042643,-0.8267266499,-0.3317348392 O,0,-1.3977142324,0.0595286191,-0.4108992548 H,0,-1.7972104341,-0.8102021133,-0.3030275843 H,0,0.4222209007,0.9356692686,-0.310294385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4178 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2031 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1114 calculate D2E/DX2 analytically ! ! R7 R(6,7) 0.9632 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.2574 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 112.8306 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 107.4438 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.0573 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 107.4133 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 106.5087 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.6889 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.5252 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 121.783 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 109.3922 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 35.3392 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -145.2668 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 162.0094 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -18.5966 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -80.8959 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) 98.498 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -76.2842 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,7) 48.3347 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,7) 166.0697 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059950 0.024425 0.057283 2 6 0 0.034507 0.039032 1.573316 3 8 0 1.016444 -0.292996 2.183976 4 1 0 -0.883054 0.395363 2.089286 5 1 0 0.508304 -0.826727 -0.331735 6 8 0 -1.397714 0.059529 -0.410899 7 1 0 -1.797210 -0.810202 -0.303028 8 1 0 0.422221 0.935669 -0.310294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519043 0.000000 3 O 2.404621 1.203058 0.000000 4 H 2.223540 1.111358 2.022597 0.000000 5 H 1.094855 2.145517 2.621426 3.048069 0.000000 6 O 1.417759 2.447200 3.561714 2.574604 2.103479 7 H 1.960739 2.756275 3.790691 2.830589 2.305753 8 H 1.094518 2.121855 2.843256 2.784540 1.764627 6 7 8 6 O 0.000000 7 H 0.963154 0.000000 8 H 2.022352 2.823826 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515113 -0.523452 -0.073124 2 6 0 0.728659 0.347184 -0.123268 3 8 0 1.834866 -0.054438 0.126439 4 1 0 0.542349 1.400950 -0.423238 5 1 0 -0.416804 -1.246928 0.742735 6 8 0 -1.712919 0.231889 -0.004133 7 1 0 -1.824800 0.573095 0.889582 8 1 0 -0.557607 -1.089117 -1.009173 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7712269 4.3024764 4.0388714 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5814929998 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385470/Gau-91119.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.120735983 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 132 NOA= 16 NOB= 16 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.32679201D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=53970778. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.87D-15 3.70D-09 XBig12= 2.73D+01 2.82D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.87D-15 3.70D-09 XBig12= 1.13D+01 6.89D-01. 24 vectors produced by pass 2 Test12= 6.87D-15 3.70D-09 XBig12= 1.17D-01 6.14D-02. 24 vectors produced by pass 3 Test12= 6.87D-15 3.70D-09 XBig12= 4.64D-04 3.76D-03. 24 vectors produced by pass 4 Test12= 6.87D-15 3.70D-09 XBig12= 1.12D-06 2.81D-04. 20 vectors produced by pass 5 Test12= 6.87D-15 3.70D-09 XBig12= 1.73D-09 6.38D-06. 4 vectors produced by pass 6 Test12= 6.87D-15 3.70D-09 XBig12= 1.86D-12 2.35D-07. 1 vectors produced by pass 7 Test12= 6.87D-15 3.70D-09 XBig12= 2.01D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 145 with 27 vectors. Isotropic polarizability for W= 0.000000 32.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15378 -19.14251 -10.27507 -10.24486 -1.07464 Alpha occ. eigenvalues -- -1.05314 -0.74723 -0.60878 -0.55252 -0.48232 Alpha occ. eigenvalues -- -0.47356 -0.46196 -0.40352 -0.36823 -0.32909 Alpha occ. eigenvalues -- -0.27151 Alpha virt. eigenvalues -- -0.05628 -0.00758 0.02079 0.02413 0.03834 Alpha virt. eigenvalues -- 0.06533 0.08277 0.08479 0.12693 0.13268 Alpha virt. eigenvalues -- 0.14298 0.16034 0.17818 0.18943 0.19930 Alpha virt. eigenvalues -- 0.21839 0.23344 0.24461 0.24584 0.26736 Alpha virt. eigenvalues -- 0.28881 0.30935 0.32777 0.38022 0.43976 Alpha virt. eigenvalues -- 0.45607 0.49072 0.51987 0.53909 0.55182 Alpha virt. eigenvalues -- 0.58947 0.60567 0.61861 0.63720 0.64819 Alpha virt. eigenvalues -- 0.74924 0.77466 0.84245 0.90851 0.93444 Alpha virt. eigenvalues -- 0.98889 1.00907 1.02132 1.04129 1.08128 Alpha virt. eigenvalues -- 1.09367 1.10134 1.12330 1.20825 1.21587 Alpha virt. eigenvalues -- 1.32633 1.33607 1.37924 1.41799 1.48155 Alpha virt. eigenvalues -- 1.51427 1.53272 1.66380 1.71752 1.72061 Alpha virt. eigenvalues -- 1.76594 1.86157 1.88719 1.92914 1.99267 Alpha virt. eigenvalues -- 2.03438 2.08571 2.14596 2.23862 2.28882 Alpha virt. eigenvalues -- 2.33403 2.35348 2.45249 2.48448 2.56013 Alpha virt. eigenvalues -- 2.58043 2.70696 2.72138 2.77153 2.84740 Alpha virt. eigenvalues -- 2.95076 3.03892 3.19085 3.26586 3.29548 Alpha virt. eigenvalues -- 3.32255 3.34763 3.39344 3.44724 3.50918 Alpha virt. eigenvalues -- 3.56012 3.63621 3.86041 3.94343 4.18222 Alpha virt. eigenvalues -- 4.33806 5.00834 5.03061 5.12801 5.36464 Alpha virt. eigenvalues -- 5.75909 5.95603 6.76850 6.81522 6.86018 Alpha virt. eigenvalues -- 6.93525 6.98726 7.01100 7.12680 7.18208 Alpha virt. eigenvalues -- 7.19419 7.28652 23.89072 24.03010 49.90752 Alpha virt. eigenvalues -- 49.93421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823656 0.374344 -0.076838 -0.089523 0.411963 0.185661 2 C 0.374344 4.761084 0.403503 0.412879 -0.046932 -0.038016 3 O -0.076838 0.403503 8.071469 -0.061255 0.004662 0.005222 4 H -0.089523 0.412879 -0.061255 0.614186 0.005739 0.017001 5 H 0.411963 -0.046932 0.004662 0.005739 0.565853 -0.031207 6 O 0.185661 -0.038016 0.005222 0.017001 -0.031207 8.068643 7 H -0.008048 -0.001166 -0.000033 -0.000409 -0.012076 0.267509 8 H 0.407405 -0.031912 0.000540 0.002494 -0.030288 -0.054353 7 8 1 C -0.008048 0.407405 2 C -0.001166 -0.031912 3 O -0.000033 0.000540 4 H -0.000409 0.002494 5 H -0.012076 -0.030288 6 O 0.267509 -0.054353 7 H 0.480491 0.009946 8 H 0.009946 0.560991 Mulliken charges: 1 1 C -0.028621 2 C 0.166216 3 O -0.347270 4 H 0.098887 5 H 0.132287 6 O -0.420461 7 H 0.263785 8 H 0.135177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238843 2 C 0.265103 3 O -0.347270 6 O -0.156676 APT charges: 1 1 C 0.342809 2 C 0.696031 3 O -0.643960 4 H -0.056518 5 H -0.024347 6 O -0.579976 7 H 0.255087 8 H 0.010874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.329337 2 C 0.639513 3 O -0.643960 6 O -0.324889 Electronic spatial extent (au): = 306.6921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6524 Y= 0.2556 Z= 0.8326 Tot= 1.8678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5635 YY= -22.6427 ZZ= -21.3782 XY= 0.6232 XZ= -3.6443 YZ= 1.2752 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0354 YY= 2.8854 ZZ= 4.1499 XY= 0.6232 XZ= -3.6443 YZ= 1.2752 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3137 YYY= 0.9832 ZZZ= 2.0919 XYY= -1.0723 XXY= 2.3064 XXZ= 4.9839 XZZ= -3.2569 YZZ= 0.1566 YYZ= 0.6454 XYZ= -2.3273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.9168 YYYY= -58.7246 ZZZZ= -30.2560 XXXY= -6.8104 XXXZ= -14.2736 YYYX= -0.4710 YYYZ= 0.6953 ZZZX= -3.6505 ZZZY= 2.4186 XXYY= -55.8342 XXZZ= -45.9083 YYZZ= -13.5776 XXYZ= 4.9435 YYXZ= -2.0692 ZZXY= -1.5434 N-N= 1.155814929998D+02 E-N=-7.692760436160D+02 KE= 2.283149176845D+02 Exact polarizability: 39.609 -1.694 33.006 0.810 -1.110 26.303 Approx polarizability: 53.419 -5.137 43.381 2.742 -1.287 37.234 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6193 -0.0011 -0.0007 -0.0003 0.6398 6.0768 Low frequencies --- 71.0940 286.0747 333.5442 Diagonal vibrational polarizability: 30.9757977 36.9616774 99.4183992 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 71.0926 286.0747 333.5442 Red. masses -- 2.9350 1.0845 4.3467 Frc consts -- 0.0087 0.0523 0.2849 IR Inten -- 21.3414 120.0993 31.7679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.15 -0.00 -0.01 -0.03 0.08 0.27 0.01 2 6 0.00 -0.06 -0.23 -0.01 0.01 0.03 0.14 0.19 -0.10 3 8 -0.05 0.06 0.20 -0.00 0.00 -0.00 -0.02 -0.19 0.05 4 1 0.06 -0.19 -0.70 -0.01 0.04 0.14 0.53 0.18 -0.34 5 1 0.09 -0.15 -0.27 0.01 -0.06 -0.07 0.31 0.31 0.02 6 8 0.04 0.02 0.15 -0.02 -0.05 0.02 -0.20 -0.19 0.04 7 1 0.27 -0.00 0.19 0.52 0.79 -0.24 -0.19 -0.02 -0.03 8 1 -0.19 0.12 -0.24 -0.02 0.06 -0.06 0.19 0.20 0.04 4 5 6 A A A Frequencies -- 524.6313 715.2020 1031.4580 Red. masses -- 5.4176 1.3381 3.2110 Frc consts -- 0.8786 0.4033 2.0127 IR Inten -- 2.1797 5.3659 28.6735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.00 0.01 -0.04 -0.04 -0.11 -0.14 -0.25 -0.01 2 6 0.19 -0.17 0.04 0.05 0.01 -0.07 0.10 0.31 0.09 3 8 0.34 0.13 -0.00 0.03 0.01 0.04 -0.01 -0.05 -0.02 4 1 0.13 -0.26 -0.23 0.04 0.18 0.55 0.42 0.18 -0.56 5 1 -0.45 -0.26 -0.19 0.13 0.39 0.25 -0.30 -0.19 0.07 6 8 -0.29 0.01 0.00 -0.04 0.01 0.03 0.01 0.03 -0.01 7 1 -0.27 0.09 -0.02 0.10 -0.06 0.07 0.28 -0.10 0.08 8 1 -0.22 0.28 -0.16 -0.27 -0.52 0.21 -0.03 -0.23 -0.02 7 8 9 A A A Frequencies -- 1057.3989 1073.3408 1208.8353 Red. masses -- 1.7427 4.1673 1.2378 Frc consts -- 1.1480 2.8286 1.0657 IR Inten -- 56.4760 49.2304 17.5800 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.11 0.31 -0.24 0.08 0.01 -0.01 -0.07 2 6 -0.06 -0.06 0.13 0.03 0.05 -0.10 -0.03 -0.00 0.12 3 8 0.01 0.00 -0.03 -0.03 -0.03 0.02 0.01 0.00 -0.02 4 1 -0.07 -0.22 -0.43 -0.19 0.10 0.29 0.08 -0.11 -0.32 5 1 -0.04 0.32 0.17 0.49 -0.45 -0.14 0.55 0.11 -0.01 6 8 -0.10 0.05 0.01 -0.23 0.17 -0.01 0.02 0.00 0.01 7 1 0.46 -0.20 0.18 -0.27 0.20 -0.01 -0.44 0.22 -0.13 8 1 0.43 -0.30 0.07 0.08 0.13 -0.13 -0.52 -0.10 0.02 10 11 12 A A A Frequencies -- 1338.0263 1383.2971 1396.8717 Red. masses -- 1.2538 1.1724 1.2533 Frc consts -- 1.3225 1.3218 1.4408 IR Inten -- 2.8082 19.2384 14.6059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.04 -0.02 -0.04 -0.07 0.09 0.01 0.01 2 6 -0.03 -0.05 -0.01 -0.00 -0.01 -0.01 -0.04 -0.06 0.01 3 8 0.00 0.03 -0.00 -0.01 0.01 -0.00 -0.05 0.05 -0.02 4 1 0.46 0.06 0.10 0.21 0.03 0.04 0.85 0.08 0.09 5 1 0.72 -0.01 -0.03 -0.17 0.11 0.07 -0.33 -0.15 -0.09 6 8 -0.01 0.02 -0.03 0.02 0.01 0.07 -0.01 -0.00 -0.00 7 1 0.24 -0.12 0.06 -0.57 0.33 -0.14 0.02 -0.03 0.01 8 1 0.36 0.13 -0.07 0.65 -0.13 -0.06 -0.28 -0.12 0.11 13 14 15 A A A Frequencies -- 1459.9537 1803.1364 2883.6527 Red. masses -- 1.0785 10.5736 1.0842 Frc consts -- 1.3544 20.2548 5.3118 IR Inten -- 11.2280 165.3878 91.4136 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.00 -0.05 0.02 -0.01 0.00 -0.00 -0.00 2 6 -0.00 -0.02 0.00 0.68 -0.20 0.14 0.01 -0.08 0.02 3 8 -0.01 0.01 -0.00 -0.46 0.16 -0.10 0.00 0.00 0.00 4 1 0.11 0.01 0.03 -0.27 -0.32 0.02 -0.14 0.95 -0.27 5 1 -0.11 0.50 0.48 0.19 0.01 -0.02 0.00 -0.01 0.01 6 8 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.02 -0.03 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 8 1 -0.15 0.58 -0.37 0.03 -0.03 0.03 -0.00 0.00 0.01 16 17 18 A A A Frequencies -- 3022.9180 3066.7042 3831.1851 Red. masses -- 1.0576 1.1051 1.0668 Frc consts -- 5.6938 6.1236 9.2260 IR Inten -- 22.8030 9.8172 41.0595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.01 -0.01 -0.00 -0.09 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 5 1 0.06 -0.51 0.60 0.04 -0.40 0.45 -0.00 -0.00 0.00 6 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.06 7 1 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.13 0.36 0.92 8 1 -0.03 -0.30 -0.53 0.04 0.42 0.67 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 49.080255 419.465687 446.842946 X 0.999864 0.008302 -0.014232 Y -0.008161 0.999918 0.009889 Z 0.014313 -0.009772 0.999850 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.76474 0.20649 0.19384 Rotational constants (GHZ): 36.77123 4.30248 4.03887 Zero-point vibrational energy 158429.4 (Joules/Mol) 37.86553 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.29 411.60 479.90 754.83 1029.02 (Kelvin) 1484.04 1521.36 1544.30 1739.24 1925.12 1990.26 2009.79 2100.55 2594.31 4148.93 4349.30 4412.30 5512.22 Zero-point correction= 0.060343 (Hartree/Particle) Thermal correction to Energy= 0.065236 Thermal correction to Enthalpy= 0.066180 Thermal correction to Gibbs Free Energy= 0.032908 Sum of electronic and zero-point Energies= -229.060393 Sum of electronic and thermal Energies= -229.055500 Sum of electronic and thermal Enthalpies= -229.054556 Sum of electronic and thermal Free Energies= -229.087828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.936 14.860 70.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.735 Vibrational 39.159 8.898 8.095 Vibration 1 0.598 1.968 4.123 Vibration 2 0.684 1.700 1.497 Vibration 3 0.715 1.609 1.243 Vibration 4 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.729828D-15 -15.136780 -34.853723 Total V=0 0.415765D+13 12.618847 29.055970 Vib (Bot) 0.116302D-26 -26.934414 -62.018781 Vib (Bot) 1 0.290061D+01 0.462489 1.064920 Vib (Bot) 2 0.669896D+00 -0.173993 -0.400633 Vib (Bot) 3 0.558958D+00 -0.252621 -0.581681 Vib (Bot) 4 0.306362D+00 -0.513765 -1.182988 Vib (V=0) 0.662541D+01 0.821213 1.890912 Vib (V=0) 1 0.344339D+01 0.536986 1.236455 Vib (V=0) 2 0.133592D+01 0.125780 0.289619 Vib (V=0) 3 0.124996D+01 0.096895 0.223109 Vib (V=0) 4 0.108639D+01 0.035987 0.082864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.343340D+05 4.535725 10.443892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002972 -0.000004908 0.000001530 2 6 0.000014929 -0.000003226 0.000010700 3 8 -0.000011169 0.000003887 -0.000009489 4 1 -0.000003409 0.000000167 -0.000000311 5 1 0.000000193 -0.000000102 -0.000001482 6 8 -0.000000204 0.000009064 -0.000003655 7 1 -0.000000035 -0.000007195 0.000002202 8 1 0.000002666 0.000002313 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014929 RMS 0.000005744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015025 RMS 0.000003676 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00067 0.00274 0.04231 0.05599 0.06410 Eigenvalues --- 0.09614 0.11788 0.13152 0.17018 0.17958 Eigenvalues --- 0.22869 0.26032 0.29798 0.32615 0.32976 Eigenvalues --- 0.38399 0.52778 0.86444 Angle between quadratic step and forces= 85.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021440 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87058 0.00000 0.00000 0.00001 0.00001 2.87059 R2 2.06898 0.00000 0.00000 0.00001 0.00001 2.06898 R3 2.67918 0.00000 0.00000 -0.00000 -0.00000 2.67917 R4 2.06834 0.00000 0.00000 0.00001 0.00001 2.06835 R5 2.27345 -0.00002 0.00000 -0.00002 -0.00002 2.27343 R6 2.10016 0.00000 0.00000 0.00001 0.00001 2.10018 R7 1.82010 0.00001 0.00000 0.00001 0.00001 1.82011 A1 1.90690 0.00000 0.00000 0.00000 0.00000 1.90690 A2 1.96927 0.00000 0.00000 0.00003 0.00003 1.96929 A3 1.87525 -0.00000 0.00000 -0.00002 -0.00002 1.87523 A4 1.97322 -0.00000 0.00000 -0.00001 -0.00001 1.97321 A5 1.87471 -0.00000 0.00000 -0.00002 -0.00002 1.87469 A6 1.85893 0.00000 0.00000 0.00002 0.00002 1.85895 A7 2.15878 -0.00000 0.00000 -0.00002 -0.00002 2.15876 A8 1.99884 -0.00000 0.00000 -0.00001 -0.00001 1.99884 A9 2.12551 0.00000 0.00000 0.00002 0.00002 2.12554 A10 1.90925 -0.00001 0.00000 -0.00003 -0.00003 1.90922 D1 0.61679 -0.00000 0.00000 0.00046 0.00046 0.61725 D2 -2.53538 0.00000 0.00000 0.00046 0.00046 -2.53493 D3 2.82760 0.00000 0.00000 0.00047 0.00047 2.82807 D4 -0.32457 0.00000 0.00000 0.00046 0.00046 -0.32411 D5 -1.41190 0.00000 0.00000 0.00050 0.00050 -1.41140 D6 1.71911 0.00000 0.00000 0.00049 0.00049 1.71961 D7 -1.33141 -0.00000 0.00000 -0.00002 -0.00002 -1.33143 D8 0.84360 0.00000 0.00000 -0.00001 -0.00001 0.84359 D9 2.89846 0.00000 0.00000 -0.00002 -0.00002 2.89844 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-9.310661D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.519 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4178 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2031 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1114 -DE/DX = 0.0 ! ! R7 R(6,7) 0.9632 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.2574 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.8306 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.4438 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.0573 -DE/DX = 0.0 ! ! A5 A(5,1,8) 107.4133 -DE/DX = 0.0 ! ! A6 A(6,1,8) 106.5087 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6889 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.5252 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.783 -DE/DX = 0.0 ! ! A10 A(1,6,7) 109.3922 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 35.3392 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -145.2668 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 162.0094 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -18.5966 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -80.8959 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 98.498 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -76.2842 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) 48.3347 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) 166.0697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.734863D+00 0.186784D+01 0.623043D+01 x -0.504932D+00 -0.128341D+01 -0.428099D+01 y -0.283832D+00 -0.721428D+00 -0.240643D+01 z -0.452225D+00 -0.114944D+01 -0.383412D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.329725D+02 0.488603D+01 0.543644D+01 aniso 0.121278D+02 0.179716D+01 0.199961D+01 xx 0.369575D+02 0.547654D+01 0.609347D+01 yx -0.220057D+01 -0.326091D+00 -0.362825D+00 yy 0.265632D+02 0.393627D+01 0.437969D+01 zx 0.355404D+01 0.526655D+00 0.585982D+00 zy -0.368783D+00 -0.546480D-01 -0.608041D-01 zz 0.353969D+02 0.524527D+01 0.583615D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.16214157 -0.01869527 -0.00659985 6 -2.00884005 1.09210175 -1.90292179 8 -1.38540213 2.41216084 -3.64571877 1 -4.01659766 0.57265123 -1.57162146 1 1.36722451 1.33369096 0.32918410 8 -1.35428788 -0.83594452 2.24925282 1 -1.75863524 0.61053464 3.27733516 1 0.67710461 -1.70026753 -0.87031698 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.734863D+00 0.186784D+01 0.623043D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.734863D+00 0.186784D+01 0.623043D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.329725D+02 0.488603D+01 0.543644D+01 aniso 0.121278D+02 0.179716D+01 0.199961D+01 xx 0.329120D+02 0.487706D+01 0.542646D+01 yx 0.700947D+00 0.103870D+00 0.115570D+00 yy 0.295275D+02 0.437552D+01 0.486842D+01 zx -0.971452D+00 -0.143954D+00 -0.160171D+00 zy -0.595921D+01 -0.883064D+00 -0.982541D+00 zz 0.364781D+02 0.540550D+01 0.601443D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O2 gauche, anti hydroxyacetal Cs\\0,1\C,-0.0599504191 ,0.0244245537,0.0572833153\C,0.0345070487,0.039031891,1.5733163115\O,1 .0164439449,-0.2929964103,2.1839755912\H,-0.8830543826,0.3953631987,2. 0892863098\H,0.5083042643,-0.8267266499,-0.3317348392\O,-1.3977142324, 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ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 4 minutes 9.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:45:31 2026.