Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385467/Gau-87678.inp" -scrdir="/scratch/webmo-1704971/385467/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 87679. 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 anti,syn 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 1.5041 B2 1.2068 B3 1.10702 B4 1.10049 B5 1.40046 B6 0.97061 B7 1.10049 A1 122.07559 A2 121.49044 A3 107.83955 A4 112.61058 A5 106.73137 A6 107.83955 D1 180. D2 -122.74155 D3 0. D4 180. D5 122.74155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 estimate D2E/DX2 ! ! R2 R(1,5) 1.1005 estimate D2E/DX2 ! ! R3 R(1,6) 1.4005 estimate D2E/DX2 ! ! R4 R(1,8) 1.1005 estimate D2E/DX2 ! ! R5 R(2,3) 1.2068 estimate D2E/DX2 ! ! R6 R(2,4) 1.107 estimate D2E/DX2 ! ! R7 R(6,7) 0.9706 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.8395 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.6106 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.8395 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.9462 estimate D2E/DX2 ! ! A5 A(5,1,8) 106.3895 estimate D2E/DX2 ! ! A6 A(6,1,8) 110.9462 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.0756 estimate D2E/DX2 ! ! A8 A(1,2,4) 116.434 estimate D2E/DX2 ! ! A9 A(3,2,4) 121.4904 estimate D2E/DX2 ! ! A10 A(1,6,7) 106.7314 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -122.7416 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 57.2584 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 122.7416 estimate D2E/DX2 ! ! D6 D(8,1,2,4) -57.2584 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,1,6,7) -59.0183 estimate D2E/DX2 ! ! D9 D(8,1,6,7) 59.0183 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 1.504100 3 8 0 1.022583 0.000000 2.144958 4 1 0 -0.991282 0.000000 1.996909 5 1 0 -0.566583 0.881138 -0.337139 6 8 0 1.292823 0.000000 -0.538430 7 1 0 1.193402 0.000000 -1.503937 8 1 0 -0.566583 -0.881138 -0.337139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504100 0.000000 3 O 2.376241 1.206804 0.000000 4 H 2.229414 1.107024 2.019300 0.000000 5 H 1.100492 2.118391 3.076143 2.530721 0.000000 6 O 1.400464 2.417296 2.696962 3.412489 2.067442 7 H 1.919905 3.236123 3.652891 4.126592 2.288093 8 H 1.100492 2.118391 3.076143 2.530721 1.762276 6 7 8 6 O 0.000000 7 H 0.970612 0.000000 8 H 2.067442 2.288093 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.872866 0.000000 2 6 0 -0.947325 -0.295419 0.000000 3 8 0 -0.556681 -1.437248 0.000000 4 1 0 -2.027673 -0.053863 0.000000 5 1 0 -0.227745 1.491584 0.881138 6 8 0 1.343299 0.476826 0.000000 7 1 0 1.874178 1.289386 0.000000 8 1 0 -0.227745 1.491584 -0.881138 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5766055 6.1315057 4.8081490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 118.3149856786 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 1.25D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.116786914 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0035 ********************************************************************** 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 -- -19.14663 -19.13270 -10.27164 -10.24566 -1.06931 Alpha occ. eigenvalues -- -1.04424 -0.75226 -0.59344 -0.54691 -0.49123 Alpha occ. eigenvalues -- -0.47947 -0.45212 -0.38836 -0.37431 -0.30252 Alpha occ. eigenvalues -- -0.27147 Alpha virt. eigenvalues -- -0.04253 -0.01655 0.01135 0.03208 0.03770 Alpha virt. eigenvalues -- 0.05993 0.07756 0.08670 0.13552 0.13974 Alpha virt. eigenvalues -- 0.15434 0.15852 0.16935 0.18781 0.22102 Alpha virt. eigenvalues -- 0.22136 0.23188 0.26047 0.26180 0.27041 Alpha virt. eigenvalues -- 0.29338 0.32775 0.37302 0.40913 0.43635 Alpha virt. eigenvalues -- 0.46361 0.48974 0.51220 0.51931 0.52635 Alpha virt. eigenvalues -- 0.58634 0.59976 0.62458 0.64125 0.65866 Alpha virt. eigenvalues -- 0.75469 0.77715 0.84331 0.87308 0.95903 Alpha virt. eigenvalues -- 0.97062 1.00975 1.03553 1.06245 1.07260 Alpha virt. eigenvalues -- 1.09636 1.14084 1.19674 1.20387 1.23743 Alpha virt. eigenvalues -- 1.33112 1.33449 1.39042 1.47741 1.51930 Alpha virt. eigenvalues -- 1.52690 1.56047 1.60029 1.66951 1.67961 Alpha virt. eigenvalues -- 1.74824 1.86083 1.88297 1.97786 1.98365 Alpha virt. eigenvalues -- 2.04534 2.10289 2.19296 2.23741 2.23953 Alpha virt. eigenvalues -- 2.27502 2.38609 2.46740 2.52172 2.55549 Alpha virt. eigenvalues -- 2.62064 2.68784 2.72647 2.76317 2.83529 Alpha virt. eigenvalues -- 2.95824 3.04677 3.14385 3.29804 3.31261 Alpha virt. eigenvalues -- 3.32950 3.37388 3.44143 3.44365 3.48193 Alpha virt. eigenvalues -- 3.58465 3.63785 3.86902 3.93839 4.15593 Alpha virt. eigenvalues -- 4.36710 4.96979 5.03772 5.12423 5.39821 Alpha virt. eigenvalues -- 5.80566 5.98074 6.78171 6.82934 6.85812 Alpha virt. eigenvalues -- 6.96150 6.98017 7.05649 7.12333 7.18734 Alpha virt. eigenvalues -- 7.20692 7.31528 23.91700 24.01379 49.90942 Alpha virt. eigenvalues -- 49.94250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952057 0.204978 -0.089197 -0.104331 0.427133 0.287724 2 C 0.204978 4.869733 0.466450 0.435304 -0.053156 -0.126325 3 O -0.089197 0.466450 8.011463 -0.072400 -0.001711 0.015910 4 H -0.104331 0.435304 -0.072400 0.645431 0.001209 0.006917 5 H 0.427133 -0.053156 -0.001711 0.001209 0.612599 -0.039772 6 O 0.287724 -0.126325 0.015910 0.006917 -0.039772 8.066675 7 H -0.029714 0.038631 -0.000756 -0.000536 -0.008522 0.231992 8 H 0.427133 -0.053156 -0.001711 0.001209 -0.056488 -0.039772 7 8 1 C -0.029714 0.427133 2 C 0.038631 -0.053156 3 O -0.000756 -0.001711 4 H -0.000536 0.001209 5 H -0.008522 -0.056488 6 O 0.231992 -0.039772 7 H 0.512403 -0.008522 8 H -0.008522 0.612599 Mulliken charges: 1 1 C -0.075782 2 C 0.217540 3 O -0.328048 4 H 0.087197 5 H 0.118710 6 O -0.403350 7 H 0.265024 8 H 0.118710 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161637 2 C 0.304736 3 O -0.328048 6 O -0.138326 Electronic spatial extent (au): = 270.3620 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8114 Y= 4.3153 Z= -0.0000 Tot= 4.3910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6248 YY= -24.7628 ZZ= -23.6181 XY= 1.9179 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7104 YY= -1.4276 ZZ= -0.2828 XY= 1.9179 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6878 YYY= 9.6028 ZZZ= -0.0000 XYY= 9.0703 XXY= 6.5156 XXZ= -0.0000 XZZ= 0.2419 YZZ= 0.0710 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.6497 YYYY= -156.6684 ZZZZ= -29.2410 XXXY= -16.4968 XXXZ= -0.0000 YYYX= -27.4207 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -43.2740 XXZZ= -31.9288 YYZZ= -28.4409 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -10.3447 N-N= 1.183149856786D+02 E-N=-7.748915480902D+02 KE= 2.283099612266D+02 Symmetry A' KE= 2.178898988524D+02 Symmetry A" KE= 1.042006237418D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010426745 0.000000000 -0.005703760 2 6 0.020966780 -0.000000000 0.001499171 3 8 -0.009622576 -0.000000000 0.001647610 4 1 -0.002261278 0.000000000 -0.001925396 5 1 -0.002781021 0.000713607 0.002102662 6 8 0.003066713 0.000000000 -0.007116378 7 1 0.003839148 -0.000000000 0.007393429 8 1 -0.002781021 -0.000713607 0.002102662 ------------------------------------------------------------------- Cartesian Forces: Max 0.020966780 RMS 0.005923157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011795030 RMS 0.004479664 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 --- 0.00712 0.00712 0.01686 0.06055 0.07601 Eigenvalues --- 0.11724 0.14179 0.16000 0.16000 0.22000 Eigenvalues --- 0.22061 0.31951 0.32917 0.33628 0.33628 Eigenvalues --- 0.45544 0.53252 1.01477 RFO step: Lambda=-2.14852851D-03 EMin= 7.11716592D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02956435 RMS(Int)= 0.00059887 Iteration 2 RMS(Cart)= 0.00063124 RMS(Int)= 0.00025428 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00025428 ClnCor: largest displacement from symmetrization is 8.18D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84234 0.00122 0.00000 0.00380 0.00380 2.84613 R2 2.07963 0.00136 0.00000 0.00402 0.00402 2.08364 R3 2.64649 0.00627 0.00000 0.01370 0.01370 2.66019 R4 2.07963 0.00136 0.00000 0.00402 0.00402 2.08364 R5 2.28053 -0.00728 0.00000 -0.00716 -0.00716 2.27337 R6 2.09197 0.00117 0.00000 0.00352 0.00352 2.09550 R7 1.83419 -0.00775 0.00000 -0.01449 -0.01449 1.81970 A1 1.88216 -0.00083 0.00000 -0.01497 -0.01486 1.86730 A2 1.96543 -0.00691 0.00000 -0.03162 -0.03156 1.93387 A3 1.88216 -0.00083 0.00000 -0.01497 -0.01486 1.86730 A4 1.93638 0.00456 0.00000 0.03057 0.03015 1.96652 A5 1.85685 -0.00045 0.00000 -0.00010 -0.00074 1.85610 A6 1.93638 0.00456 0.00000 0.03057 0.03015 1.96652 A7 2.13062 0.01180 0.00000 0.05310 0.05310 2.18372 A8 2.03216 -0.00875 0.00000 -0.04416 -0.04416 1.98799 A9 2.12041 -0.00304 0.00000 -0.00893 -0.00893 2.11147 A10 1.86281 0.00562 0.00000 0.03463 0.03463 1.89744 D1 -2.14224 -0.00068 0.00000 -0.00755 -0.00762 -2.14986 D2 0.99935 -0.00068 0.00000 -0.00755 -0.00762 0.99173 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.14224 0.00068 0.00000 0.00755 0.00762 2.14986 D6 -0.99935 0.00068 0.00000 0.00755 0.00762 -0.99173 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.03006 -0.00262 0.00000 -0.01943 -0.02008 -1.05015 D9 1.03006 0.00262 0.00000 0.01943 0.02008 1.05015 Item Value Threshold Converged? Maximum Force 0.011795 0.000450 NO RMS Force 0.004480 0.000300 NO Maximum Displacement 0.074910 0.001800 NO RMS Displacement 0.029453 0.001200 NO Predicted change in Energy=-1.090007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012621 0.000000 -0.011165 2 6 0 0.023279 0.000000 1.494516 3 8 0 1.023529 0.000000 2.162909 4 1 0 -0.979499 0.000000 1.967876 5 1 0 -0.597203 0.882593 -0.319478 6 8 0 1.291035 0.000000 -0.542331 7 1 0 1.233042 0.000000 -1.503527 8 1 0 -0.597203 -0.882593 -0.319478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506109 0.000000 3 O 2.408361 1.203016 0.000000 4 H 2.202602 1.108889 2.012501 0.000000 5 H 1.102617 2.110579 3.093217 2.481352 0.000000 6 O 1.407713 2.399157 2.718435 3.384740 2.096205 7 H 1.943919 3.232923 3.672418 4.116550 2.351753 8 H 1.102617 2.110579 3.093217 2.481352 1.765187 6 7 8 6 O 0.000000 7 H 0.962944 0.000000 8 H 2.096205 2.351753 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.890298 0.000000 2 6 0 -0.925820 -0.297650 0.000000 3 8 0 -0.575067 -1.448398 0.000000 4 1 0 -2.001643 -0.028877 0.000000 5 1 0 -0.257129 1.499132 0.882593 6 8 0 1.345276 0.475704 0.000000 7 1 0 1.909157 1.256280 0.000000 8 1 0 -0.257129 1.499132 -0.882593 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4918006 6.0777720 4.7704481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 118.0717271272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 1.24D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385467/Gau-87679.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001695 Ang= 0.19 deg. Initial guess 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') 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 symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.117927826 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000472799 -0.000000000 -0.001391331 2 6 0.006554445 -0.000000000 0.003647118 3 8 -0.004098542 0.000000000 -0.002154741 4 1 -0.002079897 -0.000000000 -0.000372048 5 1 0.000479999 -0.000036479 0.000369827 6 8 -0.002131873 -0.000000000 -0.000734555 7 1 0.000323070 -0.000000000 0.000265903 8 1 0.000479999 0.000036479 0.000369827 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554445 RMS 0.001939968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004604748 RMS 0.001251381 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= -1.14D-03 DEPred=-1.09D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1250D-01 Trust test= 1.05D+00 RLast= 1.04D-01 DXMaxT set to 3.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.00712 0.01686 0.06294 0.07746 Eigenvalues --- 0.11346 0.14039 0.14734 0.16115 0.20086 Eigenvalues --- 0.24391 0.31939 0.32949 0.33628 0.33841 Eigenvalues --- 0.46831 0.53311 0.99637 RFO step: Lambda=-1.08380728D-04 EMin= 7.11716592D-03 Quartic linear search produced a step of 0.07348. Iteration 1 RMS(Cart)= 0.00881482 RMS(Int)= 0.00005576 Iteration 2 RMS(Cart)= 0.00005506 RMS(Int)= 0.00001867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 ClnCor: largest displacement from symmetrization is 6.14D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84613 0.00113 0.00028 0.00371 0.00399 2.85012 R2 2.08364 -0.00039 0.00030 -0.00132 -0.00103 2.08262 R3 2.66019 -0.00150 0.00101 -0.00383 -0.00283 2.65736 R4 2.08364 -0.00039 0.00030 -0.00132 -0.00103 2.08262 R5 2.27337 -0.00460 -0.00053 -0.00471 -0.00524 2.26813 R6 2.09550 0.00172 0.00026 0.00553 0.00579 2.10129 R7 1.81970 -0.00028 -0.00106 -0.00025 -0.00132 1.81838 A1 1.86730 -0.00070 -0.00109 -0.00345 -0.00454 1.86276 A2 1.93387 0.00186 -0.00232 0.00954 0.00723 1.94109 A3 1.86730 -0.00070 -0.00109 -0.00345 -0.00454 1.86276 A4 1.96652 -0.00052 0.00222 -0.00317 -0.00098 1.96554 A5 1.85610 0.00050 -0.00005 0.00337 0.00326 1.85936 A6 1.96652 -0.00052 0.00222 -0.00317 -0.00098 1.96554 A7 2.18372 0.00159 0.00390 0.00659 0.01049 2.19421 A8 1.98799 -0.00208 -0.00324 -0.01151 -0.01475 1.97324 A9 2.11147 0.00049 -0.00066 0.00492 0.00426 2.11574 A10 1.89744 0.00056 0.00254 0.00298 0.00552 1.90297 D1 -2.14986 -0.00004 -0.00056 0.00032 -0.00024 -2.15010 D2 0.99173 -0.00004 -0.00056 0.00032 -0.00024 0.99149 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.14986 0.00004 0.00056 -0.00032 0.00024 2.15010 D6 -0.99173 0.00004 0.00056 -0.00032 0.00024 -0.99149 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.05015 0.00005 -0.00148 0.00011 -0.00141 -1.05156 D9 1.05015 -0.00005 0.00148 -0.00011 0.00141 1.05156 Item Value Threshold Converged? Maximum Force 0.004605 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.021175 0.001800 NO RMS Displacement 0.008815 0.001200 NO Predicted change in Energy=-5.928968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008803 0.000000 -0.010403 2 6 0 0.027968 0.000000 1.497368 3 8 0 1.019230 0.000000 2.174115 4 1 0 -0.984226 0.000000 1.957700 5 1 0 -0.594154 0.883233 -0.313435 6 8 0 1.289304 0.000000 -0.551110 7 1 0 1.229195 0.000000 -1.511477 8 1 0 -0.594154 -0.883233 -0.313435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508219 0.000000 3 O 2.414326 1.200245 0.000000 4 H 2.196561 1.111954 2.015111 0.000000 5 H 1.102073 2.108588 3.093706 2.467856 0.000000 6 O 1.406216 2.405666 2.738575 3.385715 2.093801 7 H 1.945729 3.239768 3.691568 4.115146 2.353722 8 H 1.102073 2.108588 3.093706 2.467856 1.766466 6 7 8 6 O 0.000000 7 H 0.962247 0.000000 8 H 2.093801 2.353722 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.888151 0.000000 2 6 0 -0.922232 -0.305253 0.000000 3 8 0 -0.579633 -1.455564 0.000000 4 1 0 -1.998097 -0.024259 0.000000 5 1 0 -0.263219 1.492452 0.883233 6 8 0 1.348451 0.489246 0.000000 7 1 0 1.907388 1.272513 0.000000 8 1 0 -0.263219 1.492452 -0.883233 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6657439 6.0118837 4.7401370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 117.9739249855 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 1.24D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385467/Gau-87679.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001729 Ang= -0.20 deg. Initial guess 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') 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 symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.118000579 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000814060 -0.000000000 -0.000604381 2 6 0.001338467 0.000000000 0.001015635 3 8 -0.000863452 0.000000000 -0.000771829 4 1 -0.000613765 0.000000000 -0.000173835 5 1 0.000069867 0.000044582 0.000181314 6 8 -0.000695144 0.000000000 0.000441958 7 1 -0.000119900 -0.000000000 -0.000270176 8 1 0.000069867 -0.000044582 0.000181314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338467 RMS 0.000518193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148132 RMS 0.000354359 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= -7.28D-05 DEPred=-5.93D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.2556D-01 7.1960D-02 Trust test= 1.23D+00 RLast= 2.40D-02 DXMaxT set to 3.12D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.00712 0.01686 0.06260 0.07745 Eigenvalues --- 0.10229 0.13841 0.14062 0.16294 0.20472 Eigenvalues --- 0.24166 0.31925 0.32426 0.33628 0.33775 Eigenvalues --- 0.45895 0.53863 0.95159 RFO step: Lambda=-4.57329007D-06 EMin= 7.11716592D-03 Quartic linear search produced a step of 0.29552. Iteration 1 RMS(Cart)= 0.00332886 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 2.39D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85012 0.00007 0.00118 -0.00068 0.00050 2.85062 R2 2.08262 -0.00005 -0.00030 0.00014 -0.00016 2.08245 R3 2.65736 -0.00082 -0.00084 -0.00133 -0.00216 2.65520 R4 2.08262 -0.00005 -0.00030 0.00014 -0.00016 2.08245 R5 2.26813 -0.00115 -0.00155 -0.00023 -0.00178 2.26635 R6 2.10129 0.00049 0.00171 0.00048 0.00219 2.10348 R7 1.81838 0.00028 -0.00039 0.00074 0.00035 1.81874 A1 1.86276 -0.00030 -0.00134 -0.00145 -0.00279 1.85997 A2 1.94109 0.00055 0.00214 0.00067 0.00281 1.94390 A3 1.86276 -0.00030 -0.00134 -0.00145 -0.00279 1.85997 A4 1.96554 -0.00008 -0.00029 0.00074 0.00046 1.96600 A5 1.85936 0.00017 0.00096 0.00051 0.00147 1.86083 A6 1.96554 -0.00008 -0.00029 0.00074 0.00046 1.96600 A7 2.19421 0.00006 0.00310 -0.00135 0.00175 2.19596 A8 1.97324 -0.00046 -0.00436 -0.00069 -0.00505 1.96819 A9 2.11574 0.00040 0.00126 0.00205 0.00330 2.11904 A10 1.90297 -0.00019 0.00163 -0.00226 -0.00063 1.90234 D1 -2.15010 -0.00004 -0.00007 -0.00037 -0.00044 -2.15054 D2 0.99149 -0.00004 -0.00007 -0.00037 -0.00044 0.99105 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.15010 0.00004 0.00007 0.00037 0.00044 2.15054 D6 -0.99149 0.00004 0.00007 0.00037 0.00044 -0.99105 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.05156 -0.00005 -0.00042 -0.00087 -0.00129 -1.05285 D9 1.05156 0.00005 0.00042 0.00087 0.00129 1.05285 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.008865 0.001800 NO RMS Displacement 0.003330 0.001200 NO Predicted change in Energy=-6.207857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006668 0.000000 -0.010129 2 6 0 0.029211 0.000000 1.497927 3 8 0 1.018108 0.000000 2.176462 4 1 0 -0.986623 0.000000 1.953009 5 1 0 -0.592592 0.883646 -0.310521 6 8 0 1.289183 0.000000 -0.553263 7 1 0 1.226331 0.000000 -1.513642 8 1 0 -0.592592 -0.883646 -0.310521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508483 0.000000 3 O 2.414818 1.199302 0.000000 4 H 2.194133 1.113112 2.017146 0.000000 5 H 1.101986 2.106646 3.091969 2.461638 0.000000 6 O 1.405071 2.407262 2.743152 3.385364 2.093043 7 H 1.944438 3.240778 3.695974 4.112765 2.353043 8 H 1.101986 2.106646 3.091969 2.461638 1.767293 6 7 8 6 O 0.000000 7 H 0.962433 0.000000 8 H 2.093043 2.353043 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.886888 0.000000 2 6 0 -0.921227 -0.307625 0.000000 3 8 0 -0.579784 -1.457295 0.000000 4 1 0 -1.997056 -0.021950 0.000000 5 1 0 -0.266275 1.489084 0.883646 6 8 0 1.348851 0.493409 0.000000 7 1 0 1.904432 1.279289 0.000000 8 1 0 -0.266275 1.489084 -0.883646 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7225702 5.9979134 4.7348607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 117.9758817352 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 1.24D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385467/Gau-87679.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000725 Ang= -0.08 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.118006929 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000344134 0.000000000 -0.000029193 2 6 -0.000181257 -0.000000000 -0.000004447 3 8 0.000079699 -0.000000000 0.000041555 4 1 0.000014780 0.000000000 0.000028835 5 1 -0.000041726 0.000024025 -0.000019256 6 8 -0.000182084 -0.000000000 0.000089020 7 1 0.000008178 0.000000000 -0.000087258 8 1 -0.000041726 -0.000024025 -0.000019256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344134 RMS 0.000094741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161347 RMS 0.000052800 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.35D-06 DEPred=-6.21D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-03 DXNew= 5.2556D-01 2.7346D-02 Trust test= 1.02D+00 RLast= 9.12D-03 DXMaxT set to 3.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00712 0.00712 0.01686 0.06249 0.07776 Eigenvalues --- 0.10338 0.14058 0.14070 0.16322 0.20081 Eigenvalues --- 0.23061 0.31659 0.32576 0.33628 0.34007 Eigenvalues --- 0.44110 0.53182 0.97148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.31223272D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00694 -0.00694 Iteration 1 RMS(Cart)= 0.00026300 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.16D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85062 0.00006 0.00000 0.00020 0.00020 2.85082 R2 2.08245 0.00005 -0.00000 0.00014 0.00014 2.08260 R3 2.65520 -0.00016 -0.00002 -0.00036 -0.00037 2.65483 R4 2.08245 0.00005 -0.00000 0.00014 0.00014 2.08260 R5 2.26635 0.00009 -0.00001 0.00009 0.00007 2.26643 R6 2.10348 -0.00000 0.00002 -0.00000 0.00001 2.10349 R7 1.81874 0.00009 0.00000 0.00016 0.00016 1.81890 A1 1.85997 -0.00003 -0.00002 -0.00011 -0.00013 1.85984 A2 1.94390 0.00011 0.00002 0.00054 0.00056 1.94446 A3 1.85997 -0.00003 -0.00002 -0.00011 -0.00013 1.85984 A4 1.96600 -0.00002 0.00000 -0.00002 -0.00002 1.96598 A5 1.86083 -0.00001 0.00001 -0.00031 -0.00030 1.86052 A6 1.96600 -0.00002 0.00000 -0.00002 -0.00002 1.96598 A7 2.19596 -0.00004 0.00001 -0.00016 -0.00015 2.19581 A8 1.96819 0.00005 -0.00004 0.00028 0.00024 1.96843 A9 2.11904 -0.00001 0.00002 -0.00012 -0.00009 2.11895 A10 1.90234 0.00002 -0.00000 0.00016 0.00015 1.90249 D1 -2.15054 -0.00002 -0.00000 -0.00023 -0.00023 -2.15077 D2 0.99105 -0.00002 -0.00000 -0.00023 -0.00023 0.99082 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.15054 0.00002 0.00000 0.00023 0.00023 2.15077 D6 -0.99105 0.00002 0.00000 0.00023 0.00023 -0.99082 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.05285 0.00003 -0.00001 0.00022 0.00021 -1.05264 D9 1.05285 -0.00003 0.00001 -0.00022 -0.00021 1.05264 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.156116D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.102 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4051 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.102 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1993 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.1131 -DE/DX = 0.0 ! ! R7 R(6,7) 0.9624 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 106.5685 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.3773 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 106.5685 -DE/DX = 0.0 ! ! A4 A(5,1,6) 112.6435 -DE/DX = 0.0 ! ! A5 A(5,1,8) 106.6176 -DE/DX = 0.0 ! ! A6 A(6,1,8) 112.6435 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.819 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.7689 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 121.4121 -DE/DX = 0.0 ! ! A10 A(1,6,7) 108.9958 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -123.2168 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 56.7832 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 123.2168 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -56.7832 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) -60.324 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) 60.324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006668 0.000000 -0.010129 2 6 0 0.029211 0.000000 1.497927 3 8 0 1.018108 0.000000 2.176462 4 1 0 -0.986623 0.000000 1.953009 5 1 0 -0.592592 0.883646 -0.310521 6 8 0 1.289183 0.000000 -0.553263 7 1 0 1.226331 0.000000 -1.513642 8 1 0 -0.592592 -0.883646 -0.310521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508483 0.000000 3 O 2.414818 1.199302 0.000000 4 H 2.194133 1.113112 2.017146 0.000000 5 H 1.101986 2.106646 3.091969 2.461638 0.000000 6 O 1.405071 2.407262 2.743152 3.385364 2.093043 7 H 1.944438 3.240778 3.695974 4.112765 2.353043 8 H 1.101986 2.106646 3.091969 2.461638 1.767293 6 7 8 6 O 0.000000 7 H 0.962433 0.000000 8 H 2.093043 2.353043 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.886888 0.000000 2 6 0 -0.921227 -0.307625 0.000000 3 8 0 -0.579784 -1.457295 0.000000 4 1 0 -1.997056 -0.021950 0.000000 5 1 0 -0.266275 1.489084 0.883646 6 8 0 1.348851 0.493409 0.000000 7 1 0 1.904432 1.279289 0.000000 8 1 0 -0.266275 1.489084 -0.883646 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7225702 5.9979134 4.7348607 ********************************************************************** 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 -- -19.14722 -19.13405 -10.27131 -10.24775 -1.07134 Alpha occ. eigenvalues -- -1.04590 -0.75608 -0.59208 -0.54766 -0.49128 Alpha occ. eigenvalues -- -0.47720 -0.45392 -0.39095 -0.37497 -0.30533 Alpha occ. eigenvalues -- -0.27137 Alpha virt. eigenvalues -- -0.03974 -0.01599 0.01072 0.03311 0.03754 Alpha virt. eigenvalues -- 0.06027 0.07739 0.08692 0.13629 0.13659 Alpha virt. eigenvalues -- 0.15282 0.16057 0.17054 0.18274 0.21926 Alpha virt. eigenvalues -- 0.22157 0.23370 0.25870 0.26228 0.27042 Alpha virt. eigenvalues -- 0.29239 0.32720 0.37595 0.41338 0.43589 Alpha virt. eigenvalues -- 0.46027 0.49100 0.50503 0.52029 0.52878 Alpha virt. eigenvalues -- 0.58581 0.60049 0.62600 0.63729 0.66033 Alpha virt. eigenvalues -- 0.74909 0.78075 0.84980 0.87381 0.95823 Alpha virt. eigenvalues -- 0.97177 1.00708 1.04007 1.06116 1.07654 Alpha virt. eigenvalues -- 1.09904 1.14500 1.18978 1.19978 1.23410 Alpha virt. eigenvalues -- 1.33044 1.34412 1.38503 1.47391 1.50868 Alpha virt. eigenvalues -- 1.53260 1.55254 1.61089 1.66423 1.66848 Alpha virt. eigenvalues -- 1.75391 1.84787 1.88561 1.97526 1.98470 Alpha virt. eigenvalues -- 2.05454 2.10760 2.18643 2.22825 2.23122 Alpha virt. eigenvalues -- 2.27396 2.37724 2.46481 2.52319 2.54803 Alpha virt. eigenvalues -- 2.60709 2.70649 2.72610 2.76198 2.82437 Alpha virt. eigenvalues -- 2.95759 3.04710 3.13730 3.30084 3.31382 Alpha virt. eigenvalues -- 3.34020 3.37454 3.43233 3.45203 3.49594 Alpha virt. eigenvalues -- 3.57572 3.64844 3.85994 3.94035 4.14967 Alpha virt. eigenvalues -- 4.35331 4.96807 5.04036 5.12639 5.38224 Alpha virt. eigenvalues -- 5.82141 5.99296 6.78154 6.82628 6.85743 Alpha virt. eigenvalues -- 6.95813 6.97340 7.06056 7.13689 7.18437 Alpha virt. eigenvalues -- 7.20431 7.31176 23.91484 24.02028 49.91437 Alpha virt. eigenvalues -- 49.94212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967420 0.188032 -0.079557 -0.106028 0.429462 0.291850 2 C 0.188032 4.890452 0.462014 0.433257 -0.056128 -0.131047 3 O -0.079557 0.462014 8.006437 -0.075965 -0.002166 0.018374 4 H -0.106028 0.433257 -0.075965 0.659055 0.000783 0.008714 5 H 0.429462 -0.056128 -0.002166 0.000783 0.606913 -0.037707 6 O 0.291850 -0.131047 0.018374 0.008714 -0.037707 8.055539 7 H -0.031989 0.039150 -0.000899 -0.000629 -0.007233 0.235688 8 H 0.429462 -0.056128 -0.002166 0.000783 -0.055802 -0.037707 7 8 1 C -0.031989 0.429462 2 C 0.039150 -0.056128 3 O -0.000899 -0.002166 4 H -0.000629 0.000783 5 H -0.007233 -0.055802 6 O 0.235688 -0.037707 7 H 0.508903 -0.007233 8 H -0.007233 0.606913 Mulliken charges: 1 1 C -0.088651 2 C 0.230398 3 O -0.326072 4 H 0.080030 5 H 0.121878 6 O -0.403704 7 H 0.264243 8 H 0.121878 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155105 2 C 0.310428 3 O -0.326072 6 O -0.139462 Electronic spatial extent (au): = 273.3984 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6553 Y= 4.3117 Z= 0.0000 Tot= 4.3612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7824 YY= -24.8039 ZZ= -23.5795 XY= 1.7878 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6062 YY= -1.4153 ZZ= -0.1909 XY= 1.7878 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1885 YYY= 9.5743 ZZZ= 0.0000 XYY= 8.9852 XXY= 6.8143 XXZ= -0.0000 XZZ= 0.1883 YZZ= 0.0606 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.0591 YYYY= -159.9832 ZZZZ= -29.1821 XXXY= -16.9198 XXXZ= 0.0000 YYYX= -28.4128 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.7919 XXZZ= -31.9618 YYZZ= -28.8769 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -10.6852 N-N= 1.179758817352D+02 E-N=-7.741862087651D+02 KE= 2.283130917697D+02 Symmetry A' KE= 2.178902763701D+02 Symmetry A" KE= 1.042281539958D+01 B after Tr= -0.002121 0.000000 -0.003037 Rot= 1.000000 0.000000 0.000460 0.000000 Ang= 0.05 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=1.50848259 B2=1.19930245 B3=1.11311237 B4=1.10198597 B5=1.40507101 B6=0.9624332 B7=1.10198597 A1=125.81903445 A2=121.41206162 A3=106.56849589 A4=111.37726002 A5=108.99584343 A6=106.56849589 D1=180. D2=-123.21684015 D3=0. D4=180. D5=123.21684015 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 anti,syn hydroxyacetal Cs\\0,1\C,-0.0066682073,0.,-0.0101287118\C,0.0292114742,0.,1.49792710 93\O,1.018108099,0.,2.1764621715\H,-0.9866228901,0.,1.9530091759\H,-0. 5925918739,0.8836463664,-0.3105211888\O,1.2891827086,0.,-0.553263092\H ,1.2263314146,0.,-1.5136418654\H,-0.5925918739,-0.8836463664,-0.310521 1888\\Version=ES64L-G16RevC.01\State=1-A'\HF=-229.1180069\RMSD=2.843e- 09\RMSF=9.474e-05\Dipole=-1.2679741,0.,-1.1559791\Quadrupole=-0.995789 9,-0.1419521,1.1377419,0.,-1.3749324,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 2 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:40:50 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-1704971/385467/Gau-87679.chk" -------------------------------- C2H4O2 anti,syn hydroxyacetal Cs -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0066682073,0.,-0.0101287118 C,0,0.0292114742,0.,1.4979271093 O,0,1.018108099,0.,2.1764621715 H,0,-0.9866228901,0.,1.9530091759 H,0,-0.5925918739,0.8836463664,-0.3105211888 O,0,1.2891827086,0.,-0.553263092 H,0,1.2263314146,0.,-1.5136418654 H,0,-0.5925918739,-0.8836463664,-0.3105211888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.102 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4051 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.102 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1993 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1131 calculate D2E/DX2 analytically ! ! R7 R(6,7) 0.9624 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.5685 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.3773 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 106.5685 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 112.6435 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 106.6176 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 112.6435 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.819 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.7689 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 121.4121 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 108.9958 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -123.2168 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 56.7832 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 123.2168 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) -56.7832 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,7) -60.324 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,7) 60.324 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 -0.006668 0.000000 -0.010129 2 6 0 0.029211 0.000000 1.497927 3 8 0 1.018108 0.000000 2.176462 4 1 0 -0.986623 0.000000 1.953009 5 1 0 -0.592592 0.883646 -0.310521 6 8 0 1.289183 0.000000 -0.553263 7 1 0 1.226331 0.000000 -1.513642 8 1 0 -0.592592 -0.883646 -0.310521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508483 0.000000 3 O 2.414818 1.199302 0.000000 4 H 2.194133 1.113112 2.017146 0.000000 5 H 1.101986 2.106646 3.091969 2.461638 0.000000 6 O 1.405071 2.407262 2.743152 3.385364 2.093043 7 H 1.944438 3.240778 3.695974 4.112765 2.353043 8 H 1.101986 2.106646 3.091969 2.461638 1.767293 6 7 8 6 O 0.000000 7 H 0.962433 0.000000 8 H 2.093043 2.353043 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.886888 -0.000000 2 6 0 -0.921227 -0.307625 -0.000000 3 8 0 -0.579784 -1.457295 0.000000 4 1 0 -1.997056 -0.021950 -0.000000 5 1 0 -0.266275 1.489084 0.883646 6 8 0 1.348851 0.493409 0.000000 7 1 0 1.904432 1.279289 0.000000 8 1 0 -0.266275 1.489084 -0.883646 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7225702 5.9979134 4.7348607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 117.9758817352 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 1.24D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385467/Gau-87679.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.118006929 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 0.28228862D+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 symmetry-blocked form, NReq=58325762. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.73D-15 4.17D-09 XBig12= 3.15D+01 3.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.73D-15 4.17D-09 XBig12= 5.45D+00 4.61D-01. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 8.33D-02 6.20D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 3.98D-04 3.75D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 7.82D-07 1.32D-04. 19 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 1.08D-09 5.11D-06. 5 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 9.80D-13 1.60D-07. 1 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 1.29D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 145 with 24 vectors. Isotropic polarizability for W= 0.000000 33.53 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 -- -19.14722 -19.13405 -10.27131 -10.24775 -1.07134 Alpha occ. eigenvalues -- -1.04590 -0.75608 -0.59208 -0.54766 -0.49128 Alpha occ. eigenvalues -- -0.47720 -0.45392 -0.39095 -0.37497 -0.30533 Alpha occ. eigenvalues -- -0.27137 Alpha virt. eigenvalues -- -0.03974 -0.01599 0.01072 0.03311 0.03754 Alpha virt. eigenvalues -- 0.06027 0.07739 0.08692 0.13629 0.13659 Alpha virt. eigenvalues -- 0.15282 0.16057 0.17054 0.18274 0.21926 Alpha virt. eigenvalues -- 0.22157 0.23370 0.25870 0.26228 0.27042 Alpha virt. eigenvalues -- 0.29239 0.32720 0.37595 0.41338 0.43589 Alpha virt. eigenvalues -- 0.46027 0.49100 0.50503 0.52029 0.52878 Alpha virt. eigenvalues -- 0.58581 0.60049 0.62600 0.63729 0.66033 Alpha virt. eigenvalues -- 0.74909 0.78075 0.84980 0.87381 0.95823 Alpha virt. eigenvalues -- 0.97177 1.00708 1.04007 1.06116 1.07654 Alpha virt. eigenvalues -- 1.09904 1.14500 1.18978 1.19978 1.23410 Alpha virt. eigenvalues -- 1.33044 1.34412 1.38503 1.47391 1.50868 Alpha virt. eigenvalues -- 1.53260 1.55254 1.61089 1.66423 1.66848 Alpha virt. eigenvalues -- 1.75391 1.84787 1.88561 1.97526 1.98470 Alpha virt. eigenvalues -- 2.05454 2.10760 2.18643 2.22825 2.23122 Alpha virt. eigenvalues -- 2.27396 2.37724 2.46481 2.52319 2.54803 Alpha virt. eigenvalues -- 2.60709 2.70649 2.72610 2.76198 2.82437 Alpha virt. eigenvalues -- 2.95759 3.04710 3.13730 3.30084 3.31382 Alpha virt. eigenvalues -- 3.34020 3.37454 3.43233 3.45203 3.49594 Alpha virt. eigenvalues -- 3.57572 3.64844 3.85994 3.94035 4.14967 Alpha virt. eigenvalues -- 4.35331 4.96807 5.04036 5.12639 5.38224 Alpha virt. eigenvalues -- 5.82141 5.99296 6.78154 6.82628 6.85743 Alpha virt. eigenvalues -- 6.95813 6.97340 7.06056 7.13688 7.18437 Alpha virt. eigenvalues -- 7.20431 7.31176 23.91484 24.02028 49.91437 Alpha virt. eigenvalues -- 49.94212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967421 0.188032 -0.079557 -0.106028 0.429462 0.291850 2 C 0.188032 4.890451 0.462014 0.433257 -0.056128 -0.131047 3 O -0.079557 0.462014 8.006437 -0.075965 -0.002166 0.018374 4 H -0.106028 0.433257 -0.075965 0.659055 0.000783 0.008714 5 H 0.429462 -0.056128 -0.002166 0.000783 0.606913 -0.037707 6 O 0.291850 -0.131047 0.018374 0.008714 -0.037707 8.055539 7 H -0.031989 0.039150 -0.000899 -0.000629 -0.007233 0.235688 8 H 0.429462 -0.056128 -0.002166 0.000783 -0.055802 -0.037707 7 8 1 C -0.031989 0.429462 2 C 0.039150 -0.056128 3 O -0.000899 -0.002166 4 H -0.000629 0.000783 5 H -0.007233 -0.055802 6 O 0.235688 -0.037707 7 H 0.508903 -0.007233 8 H -0.007233 0.606913 Mulliken charges: 1 1 C -0.088651 2 C 0.230399 3 O -0.326072 4 H 0.080030 5 H 0.121878 6 O -0.403704 7 H 0.264243 8 H 0.121878 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155105 2 C 0.310429 3 O -0.326072 6 O -0.139462 APT charges: 1 1 C 0.339301 2 C 0.759570 3 O -0.631002 4 H -0.078648 5 H -0.035625 6 O -0.588511 7 H 0.270541 8 H -0.035625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.268050 2 C 0.680923 3 O -0.631002 6 O -0.317970 Electronic spatial extent (au): = 273.3984 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6553 Y= 4.3117 Z= -0.0000 Tot= 4.3612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7824 YY= -24.8039 ZZ= -23.5795 XY= 1.7878 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6062 YY= -1.4153 ZZ= -0.1909 XY= 1.7878 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1885 YYY= 9.5743 ZZZ= 0.0000 XYY= 8.9852 XXY= 6.8143 XXZ= -0.0000 XZZ= 0.1883 YZZ= 0.0606 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.0591 YYYY= -159.9832 ZZZZ= -29.1821 XXXY= -16.9198 XXXZ= 0.0000 YYYX= -28.4128 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -43.7919 XXZZ= -31.9618 YYZZ= -28.8769 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -10.6852 N-N= 1.179758817352D+02 E-N=-7.741862102283D+02 KE= 2.283130920710D+02 Symmetry A' KE= 2.178902764497D+02 Symmetry A" KE= 1.042281562135D+01 Exact polarizability: 36.108 0.156 39.286 -0.000 0.000 25.191 Approx polarizability: 45.317 -3.835 57.586 -0.000 0.000 34.692 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.9662 -3.5698 -0.0014 -0.0010 0.0006 7.1872 Low frequencies --- 163.8526 235.4764 261.4785 Diagonal vibrational polarizability: 6.5100763 3.0733678 101.4070900 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 -- 163.8499 235.4763 261.4784 Red. masses -- 1.4366 1.3613 8.0424 Frc consts -- 0.0227 0.0445 0.3240 IR Inten -- 68.6238 66.9552 1.3808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 -0.00 0.00 -0.10 -0.12 0.12 -0.00 2 6 -0.00 -0.00 -0.10 -0.00 -0.00 0.13 -0.05 0.11 0.00 3 8 -0.00 -0.00 0.09 -0.00 -0.00 -0.07 0.40 0.24 0.00 4 1 -0.00 -0.00 -0.36 -0.00 -0.00 0.42 -0.13 -0.25 0.00 5 1 0.04 -0.19 0.20 -0.01 0.21 -0.25 0.04 0.17 0.01 6 8 0.00 0.00 -0.11 0.00 0.00 0.00 -0.27 -0.38 -0.00 7 1 0.00 0.00 0.83 0.00 0.00 0.76 0.05 -0.61 0.00 8 1 -0.04 0.19 0.20 0.01 -0.21 -0.25 0.04 0.17 -0.01 4 5 6 A' A" A' Frequencies -- 724.2405 729.7221 852.2428 Red. masses -- 5.2394 1.2418 3.1601 Frc consts -- 1.6192 0.3896 1.3523 IR Inten -- 56.8567 0.1008 38.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.35 0.00 0.00 0.00 -0.12 -0.00 -0.25 -0.00 2 6 0.33 -0.05 0.00 0.00 -0.00 -0.06 0.27 0.14 0.00 3 8 -0.12 -0.22 -0.00 -0.00 -0.00 0.03 -0.02 0.08 0.00 4 1 0.36 0.06 -0.00 0.00 0.00 0.65 0.36 0.50 0.00 5 1 -0.02 0.29 0.02 -0.10 -0.48 0.20 -0.27 -0.32 -0.02 6 8 -0.21 -0.03 -0.00 -0.00 -0.00 0.04 -0.15 0.01 -0.00 7 1 0.38 -0.45 0.00 0.00 -0.00 0.02 -0.28 0.10 0.00 8 1 -0.02 0.29 -0.02 0.10 0.48 0.20 -0.27 -0.32 0.02 7 8 9 A" A' A' Frequencies -- 1100.7911 1129.4920 1219.5329 Red. masses -- 1.7993 4.0373 1.1453 Frc consts -- 1.2846 3.0347 1.0036 IR Inten -- 1.4976 36.0487 78.4794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.16 0.36 -0.10 0.00 0.04 -0.03 -0.00 2 6 0.00 0.00 -0.20 -0.14 -0.04 -0.00 -0.06 -0.02 0.00 3 8 -0.00 0.00 0.04 0.03 -0.01 0.00 0.02 0.02 -0.00 4 1 0.00 0.00 0.71 -0.12 -0.03 0.00 -0.03 0.12 -0.00 5 1 -0.24 0.36 -0.16 0.59 0.06 -0.02 -0.29 -0.18 0.00 6 8 0.00 -0.00 -0.04 -0.26 0.12 -0.00 -0.01 0.06 -0.00 7 1 0.00 -0.00 0.01 -0.16 0.02 0.00 0.72 -0.47 -0.00 8 1 0.24 -0.36 -0.16 0.59 0.06 0.02 -0.29 -0.18 -0.00 10 11 12 A" A' A' Frequencies -- 1260.3141 1412.7911 1434.0570 Red. masses -- 1.1034 1.1770 1.4696 Frc consts -- 1.0326 1.3842 1.7806 IR Inten -- 0.4501 9.0184 10.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.05 -0.01 -0.00 0.12 0.14 -0.00 2 6 -0.00 -0.00 -0.08 -0.06 -0.03 0.00 -0.06 -0.03 0.00 3 8 0.00 0.00 0.01 0.05 -0.05 -0.00 0.02 -0.01 0.00 4 1 0.00 0.00 0.18 0.16 0.91 -0.00 0.00 0.31 -0.00 5 1 0.68 0.14 0.06 0.10 0.21 -0.10 -0.32 -0.41 0.24 6 8 0.00 0.00 0.04 0.01 -0.00 -0.00 0.00 -0.05 -0.00 7 1 0.00 -0.00 0.02 0.02 -0.01 0.00 -0.39 0.24 0.00 8 1 -0.68 -0.14 0.06 0.10 0.21 0.10 -0.32 -0.41 -0.24 13 14 15 A' A' A' Frequencies -- 1475.8656 1824.6925 2856.7952 Red. masses -- 1.1408 9.9335 1.0816 Frc consts -- 1.4641 19.4864 5.2007 IR Inten -- 13.9538 184.1577 103.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.00 -0.01 -0.04 0.00 0.00 -0.01 -0.00 2 6 0.02 -0.00 0.00 -0.15 0.69 -0.00 -0.08 0.01 -0.00 3 8 -0.00 0.00 0.00 0.13 -0.46 0.00 -0.00 0.00 0.00 4 1 0.04 0.10 0.00 -0.33 -0.28 0.00 0.96 -0.22 0.00 5 1 0.44 -0.36 0.38 -0.08 -0.16 0.08 -0.02 0.04 0.07 6 8 -0.00 0.03 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 7 1 0.16 -0.10 0.00 0.10 -0.06 0.00 0.00 -0.00 0.00 8 1 0.44 -0.36 -0.38 -0.08 -0.16 -0.08 -0.02 0.04 -0.07 16 17 18 A' A" A' Frequencies -- 2951.7654 2971.9980 3845.5431 Red. masses -- 1.0559 1.1021 1.0668 Frc consts -- 5.4205 5.7355 9.2948 IR Inten -- 60.1364 25.3291 50.1392 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.00 0.00 0.00 -0.09 0.00 -0.00 -0.00 2 6 0.01 -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 -0.12 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.15 0.37 0.58 -0.15 0.40 0.56 0.00 -0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.05 0.00 7 1 0.01 -0.00 0.00 0.00 -0.00 0.01 0.59 0.81 -0.00 8 1 -0.15 0.37 -0.58 0.15 -0.40 0.56 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 -- 91.506390 300.894839 381.160361 X 0.696231 0.717818 0.000000 Y 0.717818 -0.696231 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.94653 0.28785 0.22724 Rotational constants (GHZ): 19.72257 5.99791 4.73486 Zero-point vibrational energy 158210.0 (Joules/Mol) 37.81310 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 235.74 338.80 376.21 1042.02 1049.91 (Kelvin) 1226.19 1583.79 1625.09 1754.64 1813.31 2032.69 2063.29 2123.44 2625.33 4110.29 4246.93 4276.04 5532.88 Zero-point correction= 0.060259 (Hartree/Particle) Thermal correction to Energy= 0.065054 Thermal correction to Enthalpy= 0.065998 Thermal correction to Gibbs Free Energy= 0.033208 Sum of electronic and zero-point Energies= -229.057748 Sum of electronic and thermal Energies= -229.052953 Sum of electronic and thermal Enthalpies= -229.052009 Sum of electronic and thermal Free Energies= -229.084799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.822 14.701 69.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.866 Vibrational 39.045 8.739 6.950 Vibration 1 0.623 1.887 2.505 Vibration 2 0.655 1.787 1.837 Vibration 3 0.669 1.743 1.652 Q Log10(Q) Ln(Q) Total Bot 0.531246D-15 -15.274704 -35.171306 Total V=0 0.277008D+13 12.442492 28.649896 Vib (Bot) 0.792599D-27 -27.100947 -62.402236 Vib (Bot) 1 0.123237D+01 0.090740 0.208937 Vib (Bot) 2 0.834401D+00 -0.078625 -0.181042 Vib (Bot) 3 0.742279D+00 -0.129433 -0.298030 Vib (V=0) 0.413284D+01 0.616249 1.418966 Vib (V=0) 1 0.182994D+01 0.262436 0.604281 Vib (V=0) 2 0.147274D+01 0.168126 0.387125 Vib (V=0) 3 0.139497D+01 0.144566 0.332876 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.366718D+05 4.564333 10.509764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344131 0.000000000 -0.000029196 2 6 -0.000181257 0.000000000 -0.000004344 3 8 0.000079674 -0.000000000 0.000041520 4 1 0.000014797 0.000000000 0.000028809 5 1 -0.000041741 0.000024046 -0.000019266 6 8 -0.000182044 0.000000000 0.000089020 7 1 0.000008181 0.000000000 -0.000087277 8 1 -0.000041741 -0.000024046 -0.000019266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344131 RMS 0.000094738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161301 RMS 0.000052798 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 --- 0.00128 0.00362 0.04353 0.05766 0.06475 Eigenvalues --- 0.09818 0.13100 0.13195 0.15918 0.17763 Eigenvalues --- 0.23331 0.28102 0.29510 0.30791 0.31459 Eigenvalues --- 0.39707 0.53214 0.88062 Angle between quadratic step and forces= 40.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023589 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.46D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85062 0.00006 0.00000 0.00015 0.00015 2.85077 R2 2.08245 0.00005 0.00000 0.00022 0.00022 2.08267 R3 2.65520 -0.00016 0.00000 -0.00066 -0.00066 2.65454 R4 2.08245 0.00005 0.00000 0.00022 0.00022 2.08267 R5 2.26635 0.00009 0.00000 0.00014 0.00014 2.26649 R6 2.10348 -0.00000 0.00000 -0.00006 -0.00006 2.10342 R7 1.81874 0.00009 0.00000 0.00015 0.00015 1.81888 A1 1.85997 -0.00003 0.00000 -0.00020 -0.00020 1.85977 A2 1.94390 0.00011 0.00000 0.00058 0.00058 1.94448 A3 1.85997 -0.00003 0.00000 -0.00020 -0.00020 1.85977 A4 1.96600 -0.00002 0.00000 0.00014 0.00014 1.96614 A5 1.86083 -0.00001 0.00000 -0.00053 -0.00053 1.86030 A6 1.96600 -0.00002 0.00000 0.00014 0.00014 1.96614 A7 2.19596 -0.00004 0.00000 -0.00019 -0.00019 2.19577 A8 1.96819 0.00005 0.00000 0.00030 0.00030 1.96849 A9 2.11904 -0.00001 0.00000 -0.00011 -0.00011 2.11893 A10 1.90234 0.00002 0.00000 0.00024 0.00024 1.90258 D1 -2.15054 -0.00002 0.00000 -0.00039 -0.00039 -2.15093 D2 0.99105 -0.00002 0.00000 -0.00039 -0.00039 0.99066 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.15054 0.00002 0.00000 0.00039 0.00039 2.15093 D6 -0.99105 0.00002 0.00000 0.00039 0.00039 -0.99066 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.05285 0.00003 0.00000 0.00025 0.00025 -1.05261 D9 1.05285 -0.00003 0.00000 -0.00025 -0.00025 1.05261 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.539674D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.102 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4051 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.102 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1993 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.1131 -DE/DX = 0.0 ! ! R7 R(6,7) 0.9624 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 106.5685 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.3773 -DE/DX = 0.0001 ! ! A3 A(2,1,8) 106.5685 -DE/DX = 0.0 ! ! A4 A(5,1,6) 112.6435 -DE/DX = 0.0 ! ! A5 A(5,1,8) 106.6176 -DE/DX = 0.0 ! ! A6 A(6,1,8) 112.6435 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.819 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.7689 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 121.4121 -DE/DX = 0.0 ! ! A10 A(1,6,7) 108.9958 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -123.2168 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 56.7832 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 123.2168 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -56.7832 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) -60.324 -DE/DX = 0.0 ! ! D9 D(8,1,6,7) 60.324 -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 0.171582D+01 0.436118D+01 0.145473D+02 x -0.126797D+01 -0.322287D+01 -0.107503D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.115598D+01 -0.293820D+01 -0.980080D+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 0.335281D+02 0.496834D+01 0.552803D+01 aniso 0.128081D+02 0.189797D+01 0.211178D+01 xx 0.372137D+02 0.551450D+01 0.613570D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.251907D+02 0.373287D+01 0.415338D+01 zx 0.152158D+01 0.225474D+00 0.250874D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.381798D+02 0.565767D+01 0.629501D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00565505 0.00000000 0.02220734 6 -2.05464598 0.00000000 -1.94786577 8 -1.74320686 0.00000000 -4.19271819 1 -3.98346265 0.00000000 -1.10864951 1 -0.32081405 -1.66984962 1.22288431 8 2.41393620 -0.00000000 -1.09594549 1 3.67507448 -0.00000000 0.21452307 1 -0.32081405 1.66984962 1.22288431 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.171582D+01 0.436118D+01 0.145473D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.171582D+01 0.436118D+01 0.145473D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.335281D+02 0.496834D+01 0.552803D+01 aniso 0.128081D+02 0.189797D+01 0.211178D+01 xx 0.362262D+02 0.536817D+01 0.597289D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.251907D+02 0.373287D+01 0.415338D+01 zx 0.621341D+00 0.920733D-01 0.102445D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.391673D+02 0.580400D+01 0.645782D+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 anti,syn hydroxyacetal Cs\\0,1\C,-0.0066682073,0., -0.0101287118\C,0.0292114742,0.,1.4979271093\O,1.018108099,0.,2.176462 1715\H,-0.9866228901,0.,1.9530091759\H,-0.5925918739,0.8836463664,-0.3 105211888\O,1.2891827086,0.,-0.553263092\H,1.2263314146,0.,-1.51364186 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04174,-0.00002405,0.00001927,0.00018204,0.,-0.00008902,-0.00000818,0., 0.00008728,0.00004174,0.00002405,0.00001927\\\@ The archive entry for this job was punched. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 3 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 13:41:02 2026.