Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391107/Gau-506704.inp" -scrdir="/scratch/webmo-1704971/391107/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 506705. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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 methyl formate Cs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 3 B7 4 A6 2 D5 0 Variables: B1 1.44684 B2 1.33127 B3 1.19395 B4 1.08689 B5 1.08877 B6 1.08877 B7 1.09502 A1 115.50824 A2 125.6787 A3 106.38844 A4 110.17459 A5 110.17459 A6 124.51407 D1 0. D2 180. D3 -60.20739 D4 60.20739 D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4468 estimate D2E/DX2 ! ! R2 R(1,5) 1.0869 estimate D2E/DX2 ! ! R3 R(1,6) 1.0888 estimate D2E/DX2 ! ! R4 R(1,7) 1.0888 estimate D2E/DX2 ! ! R5 R(2,3) 1.3313 estimate D2E/DX2 ! ! R6 R(3,4) 1.194 estimate D2E/DX2 ! ! R7 R(3,8) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.3884 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.1746 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.1746 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.4947 estimate D2E/DX2 ! ! A5 A(5,1,7) 110.4947 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.0927 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5082 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.6787 estimate D2E/DX2 ! ! A9 A(2,3,8) 109.8072 estimate D2E/DX2 ! ! A10 A(4,3,8) 124.5141 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,3) -60.2074 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 60.2074 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 33 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 8 0 0.000000 0.000000 1.446840 3 6 0 1.201504 0.000000 2.020139 4 8 0 2.247643 0.000000 1.444709 5 1 0 -1.042735 0.000000 -0.306665 6 1 0 0.507778 0.886895 -0.375497 7 1 0 0.507778 -0.886895 -0.375497 8 1 0 1.092727 0.000000 3.109744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446840 0.000000 3 C 2.350441 1.331272 0.000000 4 O 2.671906 2.247644 1.193954 0.000000 5 H 1.086895 2.040117 3.232743 3.727452 0.000000 6 H 1.088769 2.089337 2.647057 2.669619 1.787571 7 H 1.088769 2.089337 2.647057 2.669619 1.787571 8 H 3.296144 1.989800 1.095021 2.026369 4.028902 6 7 8 6 H 0.000000 7 H 1.773790 0.000000 8 H 3.643577 3.643577 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 1.368766 0.398438 0.000000 2 8 0 -0.000000 0.867291 0.000000 3 6 0 -0.931715 -0.083598 0.000000 4 8 0 -0.726341 -1.259757 0.000000 5 1 0 1.996785 1.285530 0.000000 6 1 0 1.559454 -0.203620 0.886895 7 1 0 1.559454 -0.203620 -0.886895 8 1 0 -1.927274 0.372398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1908380 6.9000182 5.3140563 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 122.5507117729 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= 8.59D-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) = -229.143863193 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.18655 -19.12650 -10.30658 -10.23582 -1.12582 Alpha occ. eigenvalues -- -1.04016 -0.75133 -0.60846 -0.54567 -0.49741 Alpha occ. eigenvalues -- -0.48860 -0.43758 -0.41226 -0.37766 -0.32546 Alpha occ. eigenvalues -- -0.29887 Alpha virt. eigenvalues -- -0.01278 0.00459 0.02245 0.03630 0.04508 Alpha virt. eigenvalues -- 0.04588 0.07260 0.08373 0.11936 0.13733 Alpha virt. eigenvalues -- 0.14298 0.15866 0.17966 0.18686 0.22355 Alpha virt. eigenvalues -- 0.22481 0.22695 0.25016 0.26745 0.27202 Alpha virt. eigenvalues -- 0.29374 0.31029 0.32969 0.40657 0.43752 Alpha virt. eigenvalues -- 0.45456 0.48367 0.52852 0.52865 0.55074 Alpha virt. eigenvalues -- 0.57768 0.58418 0.64282 0.65239 0.67452 Alpha virt. eigenvalues -- 0.75016 0.76726 0.80727 0.83415 0.86875 Alpha virt. eigenvalues -- 0.90773 1.02532 1.04677 1.04834 1.09197 Alpha virt. eigenvalues -- 1.10821 1.11399 1.13769 1.18302 1.28237 Alpha virt. eigenvalues -- 1.30512 1.34909 1.42107 1.46133 1.48379 Alpha virt. eigenvalues -- 1.52933 1.55075 1.66358 1.67825 1.72700 Alpha virt. eigenvalues -- 1.84943 1.87129 1.90146 1.97450 2.06756 Alpha virt. eigenvalues -- 2.08535 2.13466 2.14326 2.17827 2.24479 Alpha virt. eigenvalues -- 2.32879 2.37758 2.42820 2.47109 2.59574 Alpha virt. eigenvalues -- 2.61972 2.65551 2.68494 2.78098 2.78262 Alpha virt. eigenvalues -- 2.94459 3.09291 3.15044 3.21081 3.30086 Alpha virt. eigenvalues -- 3.32215 3.36469 3.39266 3.42374 3.48186 Alpha virt. eigenvalues -- 3.57879 3.81726 3.83781 3.93354 4.16998 Alpha virt. eigenvalues -- 4.22191 4.95852 5.01689 5.14490 5.30444 Alpha virt. eigenvalues -- 5.68984 6.05062 6.74822 6.85267 6.90746 Alpha virt. eigenvalues -- 6.96500 6.97359 7.06209 7.19075 7.19951 Alpha virt. eigenvalues -- 7.38551 7.43670 23.96655 24.11554 49.89674 Alpha virt. eigenvalues -- 49.96148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805701 0.170419 -0.079423 0.011956 0.412132 0.414621 2 O 0.170419 8.173918 0.231797 -0.067571 -0.047504 -0.027277 3 C -0.079423 0.231797 4.592915 0.425406 0.007279 -0.003050 4 O 0.011956 -0.067571 0.425406 8.103278 0.002440 -0.002634 5 H 0.412132 -0.047504 0.007279 0.002440 0.549480 -0.028087 6 H 0.414621 -0.027277 -0.003050 -0.002634 -0.028087 0.537382 7 H 0.414621 -0.027277 -0.003050 -0.002634 -0.028087 -0.033159 8 H 0.011274 -0.090541 0.443742 -0.041710 -0.000084 -0.000083 7 8 1 C 0.414621 0.011274 2 O -0.027277 -0.090541 3 C -0.003050 0.443742 4 O -0.002634 -0.041710 5 H -0.028087 -0.000084 6 H -0.033159 -0.000083 7 H 0.537382 -0.000083 8 H -0.000083 0.573076 Mulliken charges: 1 1 C -0.161301 2 O -0.315965 3 C 0.384385 4 O -0.428531 5 H 0.132431 6 H 0.142286 7 H 0.142286 8 H 0.104408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255703 2 O -0.315965 3 C 0.488793 4 O -0.428531 Electronic spatial extent (au): = 254.5509 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0477 Y= 1.6514 Z= -0.0000 Tot= 1.9557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4678 YY= -28.7819 ZZ= -23.2734 XY= -1.2698 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3732 YY= -4.9408 ZZ= 0.5676 XY= -1.2698 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9458 YYY= 3.6447 ZZZ= 0.0000 XYY= 3.9605 XXY= 4.1794 XXZ= 0.0000 XZZ= -0.0879 YZZ= -0.9013 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4513 YYYY= -122.9073 ZZZZ= -28.1657 XXXY= -28.1952 XXXZ= 0.0000 YYYX= -28.5367 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -48.4086 XXZZ= -33.9013 YYZZ= -24.5697 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -10.0906 N-N= 1.225507117729D+02 E-N=-7.830663608318D+02 KE= 2.283767381367D+02 Symmetry A' KE= 2.179286060618D+02 Symmetry A" KE= 1.044813207493D+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 0.000585199 -0.000000000 0.000231487 2 8 -0.007723352 0.000000000 -0.004579370 3 6 -0.003034781 -0.000000000 0.004834513 4 8 0.011321999 -0.000000000 -0.005304371 5 1 -0.000159039 -0.000000000 0.002120200 6 1 0.000244651 0.000421784 0.000259944 7 1 0.000244651 -0.000421784 0.000259944 8 1 -0.001479327 0.000000000 0.002177653 ------------------------------------------------------------------- Cartesian Forces: Max 0.011321999 RMS 0.003427736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012476935 RMS 0.003237545 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01072 0.02601 0.03914 0.10180 0.10523 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.34239 0.34955 0.34955 0.35174 Eigenvalues --- 0.38662 0.59206 1.07921 RFO step: Lambda=-4.02433632D-04 EMin= 1.07218311D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01300346 RMS(Int)= 0.00011665 Iteration 2 RMS(Cart)= 0.00011884 RMS(Int)= 0.00001683 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001683 ClnCor: largest displacement from symmetrization is 4.11D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73413 -0.00287 0.00000 -0.00742 -0.00742 2.72671 R2 2.05393 -0.00045 0.00000 -0.00127 -0.00127 2.05267 R3 2.05748 0.00037 0.00000 0.00105 0.00105 2.05853 R4 2.05748 0.00037 0.00000 0.00105 0.00105 2.05853 R5 2.51574 0.00688 0.00000 0.01161 0.01161 2.52735 R6 2.25625 0.01248 0.00000 0.01156 0.01156 2.26780 R7 2.06929 0.00231 0.00000 0.00675 0.00675 2.07604 A1 1.85683 -0.00312 0.00000 -0.02046 -0.02050 1.83633 A2 1.92291 0.00003 0.00000 0.00071 0.00068 1.92359 A3 1.92291 0.00003 0.00000 0.00071 0.00068 1.92359 A4 1.92850 0.00117 0.00000 0.00624 0.00621 1.93470 A5 1.92850 0.00117 0.00000 0.00624 0.00621 1.93470 A6 1.90403 0.00067 0.00000 0.00607 0.00606 1.91008 A7 2.01600 0.00092 0.00000 0.00369 0.00369 2.01969 A8 2.19351 0.00208 0.00000 0.00945 0.00945 2.20296 A9 1.91650 -0.00234 0.00000 -0.01282 -0.01282 1.90368 A10 2.17318 0.00026 0.00000 0.00337 0.00337 2.17655 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05082 -0.00043 0.00000 -0.00423 -0.00421 -1.05503 D3 1.05082 0.00043 0.00000 0.00423 0.00421 1.05503 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012477 0.000450 NO RMS Force 0.003238 0.000300 NO Maximum Displacement 0.032676 0.001800 NO RMS Displacement 0.013039 0.001200 NO Predicted change in Energy=-2.014397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000958 0.000000 -0.004719 2 8 0 0.001011 0.000000 1.438194 3 6 0 1.205951 0.000000 2.018542 4 8 0 2.264934 0.000000 1.453988 5 1 0 -1.047208 0.000000 -0.289736 6 1 0 0.505110 0.889258 -0.381125 7 1 0 0.505110 -0.889258 -0.381125 8 1 0 1.078828 0.000000 3.109755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442913 0.000000 3 C 2.354909 1.337417 0.000000 4 O 2.693216 2.263978 1.200070 0.000000 5 H 1.086225 2.021015 3.225658 3.743107 0.000000 6 H 1.089326 2.086820 2.653368 2.693585 1.791318 7 H 1.089326 2.086820 2.653368 2.693585 1.791318 8 H 3.295718 1.988921 1.098593 2.036766 4.009559 6 7 8 6 H 0.000000 7 H 1.778516 0.000000 8 H 3.647764 3.647764 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 1.369642 0.414479 -0.000000 2 8 0 -0.000000 0.868437 0.000000 3 6 0 -0.930003 -0.092697 0.000000 4 8 0 -0.727329 -1.275529 0.000000 5 1 0 1.969985 1.319727 -0.000000 6 1 0 1.568300 -0.182501 0.889258 7 1 0 1.568300 -0.182501 -0.889258 8 1 0 -1.925793 0.371316 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2564827 6.8096763 5.2656829 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 122.1691458217 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= 8.86D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391107/Gau-506705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.000000 0.000000 -0.003968 Ang= -0.45 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) = -229.144047073 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000393727 -0.000000000 0.000240759 2 8 -0.000062305 0.000000000 -0.000792351 3 6 0.000787625 -0.000000000 0.002336599 4 8 -0.000322596 -0.000000000 -0.001001139 5 1 0.000020234 -0.000000000 -0.000512569 6 1 0.000009459 -0.000039218 -0.000070430 7 1 0.000009459 0.000039218 -0.000070430 8 1 -0.000048150 0.000000000 -0.000130439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336599 RMS 0.000589022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522317 RMS 0.000481463 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-2.01D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 5.0454D-01 1.0486D-01 Trust test= 9.13D-01 RLast= 3.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01072 0.02601 0.03919 0.10262 0.10643 Eigenvalues --- 0.15783 0.16000 0.16000 0.16706 0.24528 Eigenvalues --- 0.25222 0.34363 0.34954 0.34955 0.35209 Eigenvalues --- 0.39313 0.55442 1.04603 RFO step: Lambda=-1.74518357D-05 EMin= 1.07218311D-02 Quartic linear search produced a step of -0.07664. Iteration 1 RMS(Cart)= 0.00291565 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 1.02D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72671 0.00041 0.00057 0.00010 0.00067 2.72738 R2 2.05267 0.00012 0.00010 0.00015 0.00025 2.05292 R3 2.05853 -0.00000 -0.00008 0.00012 0.00004 2.05856 R4 2.05853 -0.00000 -0.00008 0.00012 0.00004 2.05856 R5 2.52735 0.00090 -0.00089 0.00279 0.00190 2.52925 R6 2.26780 0.00019 -0.00089 0.00154 0.00066 2.26846 R7 2.07604 -0.00012 -0.00052 0.00047 -0.00005 2.07599 A1 1.83633 0.00078 0.00157 0.00236 0.00393 1.84026 A2 1.92359 -0.00004 -0.00005 -0.00031 -0.00036 1.92323 A3 1.92359 -0.00004 -0.00005 -0.00031 -0.00036 1.92323 A4 1.93470 -0.00025 -0.00048 -0.00043 -0.00090 1.93380 A5 1.93470 -0.00025 -0.00048 -0.00043 -0.00090 1.93380 A6 1.91008 -0.00017 -0.00046 -0.00079 -0.00126 1.90883 A7 2.01969 0.00007 -0.00028 0.00068 0.00040 2.02008 A8 2.20296 -0.00152 -0.00072 -0.00527 -0.00599 2.19697 A9 1.90368 0.00070 0.00098 0.00130 0.00228 1.90596 A10 2.17655 0.00083 -0.00026 0.00397 0.00371 2.18026 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05503 0.00013 0.00032 0.00070 0.00102 -1.05401 D3 1.05503 -0.00013 -0.00032 -0.00070 -0.00102 1.05401 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.007512 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-9.960076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000534 -0.000000 -0.004141 2 8 0 0.000425 -0.000000 1.439125 3 6 0 1.205973 -0.000000 2.020526 4 8 0 2.262154 0.000000 1.450013 5 1 0 -1.046597 -0.000000 -0.293429 6 1 0 0.505709 0.888877 -0.380129 7 1 0 0.505709 -0.888877 -0.380129 8 1 0 1.080787 -0.000000 3.111938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443266 0.000000 3 C 2.356345 1.338423 0.000000 4 O 2.688771 2.261756 1.200418 0.000000 5 H 1.086357 2.024351 3.229313 3.739976 0.000000 6 H 1.089345 2.086888 2.653982 2.687866 1.790886 7 H 1.089345 2.086888 2.653982 2.687866 1.790886 8 H 3.298014 1.991353 1.098568 2.039026 4.015257 6 7 8 6 H 0.000000 7 H 1.777755 0.000000 8 H 3.649021 3.649021 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 1.369296 0.412493 0.000000 2 8 0 -0.000000 0.868613 0.000000 3 6 0 -0.932524 -0.091478 0.000000 4 8 0 -0.724949 -1.273813 0.000000 5 1 0 1.974617 1.314577 0.000000 6 1 0 1.566408 -0.185601 0.888877 7 1 0 1.566408 -0.185601 -0.888877 8 1 0 -1.928471 0.372139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2031359 6.8243557 5.2706821 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 122.1661777302 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= 8.85D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391107/Gau-506705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000332 Ang= 0.04 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) = -229.144056513 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000101212 -0.000000000 0.000281456 2 8 -0.000432038 -0.000000000 -0.000131267 3 6 0.000585259 -0.000000000 0.000010620 4 8 -0.000242454 -0.000000000 0.000217219 5 1 -0.000002529 0.000000000 -0.000010157 6 1 0.000002996 -0.000013347 -0.000039870 7 1 0.000002996 0.000013347 -0.000039870 8 1 -0.000015444 0.000000000 -0.000288130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585259 RMS 0.000185840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316282 RMS 0.000129958 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.44D-06 DEPred=-9.96D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-03 DXNew= 5.0454D-01 2.6923D-02 Trust test= 9.48D-01 RLast= 8.97D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01072 0.02601 0.03920 0.10247 0.10621 Eigenvalues --- 0.15413 0.16000 0.16024 0.16589 0.23906 Eigenvalues --- 0.27413 0.34846 0.34955 0.34955 0.35200 Eigenvalues --- 0.41015 0.52719 1.07288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.80441322D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98431 0.01569 Iteration 1 RMS(Cart)= 0.00047412 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.55D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72738 -0.00019 -0.00001 -0.00043 -0.00044 2.72694 R2 2.05292 0.00001 -0.00000 0.00003 0.00003 2.05294 R3 2.05856 0.00000 -0.00000 0.00001 0.00001 2.05858 R4 2.05856 0.00000 -0.00000 0.00001 0.00001 2.05858 R5 2.52925 0.00027 -0.00003 0.00054 0.00051 2.52977 R6 2.26846 -0.00032 -0.00001 -0.00024 -0.00025 2.26821 R7 2.07599 -0.00028 0.00000 -0.00079 -0.00079 2.07520 A1 1.84026 -0.00000 -0.00006 0.00022 0.00016 1.84042 A2 1.92323 0.00005 0.00001 0.00027 0.00028 1.92351 A3 1.92323 0.00005 0.00001 0.00027 0.00028 1.92351 A4 1.93380 -0.00002 0.00001 -0.00019 -0.00018 1.93362 A5 1.93380 -0.00002 0.00001 -0.00019 -0.00018 1.93362 A6 1.90883 -0.00005 0.00002 -0.00035 -0.00033 1.90849 A7 2.02008 -0.00023 -0.00001 -0.00084 -0.00085 2.01924 A8 2.19697 0.00015 0.00009 0.00026 0.00035 2.19732 A9 1.90596 -0.00012 -0.00004 -0.00046 -0.00050 1.90546 A10 2.18026 -0.00002 -0.00006 0.00021 0.00015 2.18041 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05401 -0.00000 -0.00002 0.00004 0.00003 -1.05399 D3 1.05401 0.00000 0.00002 -0.00004 -0.00003 1.05399 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-4.402217D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3384 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.2004 -DE/DX = -0.0003 ! ! R7 R(3,8) 1.0986 -DE/DX = -0.0003 ! ! A1 A(2,1,5) 105.4394 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1932 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1932 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7987 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7987 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7423 -DE/DX = -0.0002 ! ! A8 A(2,3,4) 125.8769 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.2033 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.9198 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -60.3906 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 60.3906 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000534 0.000000 -0.004141 2 8 0 0.000425 0.000000 1.439125 3 6 0 1.205973 0.000000 2.020526 4 8 0 2.262154 0.000000 1.450013 5 1 0 -1.046597 0.000000 -0.293429 6 1 0 0.505709 0.888877 -0.380129 7 1 0 0.505709 -0.888877 -0.380129 8 1 0 1.080787 0.000000 3.111938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443266 0.000000 3 C 2.356345 1.338423 0.000000 4 O 2.688771 2.261756 1.200418 0.000000 5 H 1.086357 2.024351 3.229313 3.739976 0.000000 6 H 1.089345 2.086888 2.653982 2.687866 1.790886 7 H 1.089345 2.086888 2.653982 2.687866 1.790886 8 H 3.298014 1.991353 1.098568 2.039026 4.015257 6 7 8 6 H 0.000000 7 H 1.777755 0.000000 8 H 3.649021 3.649021 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 1.369296 0.412493 0.000000 2 8 0 -0.000000 0.868613 0.000000 3 6 0 -0.932524 -0.091478 0.000000 4 8 0 -0.724949 -1.273813 0.000000 5 1 0 1.974617 1.314577 0.000000 6 1 0 1.566408 -0.185601 0.888877 7 1 0 1.566408 -0.185601 -0.888877 8 1 0 -1.928471 0.372139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2031359 6.8243557 5.2706821 ********************************************************************** 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 -- -19.18674 -19.12831 -10.30883 -10.23561 -1.12307 Alpha occ. eigenvalues -- -1.03875 -0.75113 -0.60819 -0.54442 -0.49675 Alpha occ. eigenvalues -- -0.48845 -0.43734 -0.41148 -0.37779 -0.32510 Alpha occ. eigenvalues -- -0.29943 Alpha virt. eigenvalues -- -0.01558 0.00463 0.02240 0.03637 0.04495 Alpha virt. eigenvalues -- 0.04559 0.07259 0.08352 0.11913 0.13743 Alpha virt. eigenvalues -- 0.14190 0.16007 0.17977 0.18532 0.22337 Alpha virt. eigenvalues -- 0.22429 0.22652 0.24993 0.26692 0.27182 Alpha virt. eigenvalues -- 0.29290 0.30985 0.32494 0.40700 0.43380 Alpha virt. eigenvalues -- 0.45281 0.48354 0.52575 0.52843 0.55062 Alpha virt. eigenvalues -- 0.57719 0.58423 0.64137 0.65117 0.67181 Alpha virt. eigenvalues -- 0.74914 0.76671 0.80551 0.83652 0.86619 Alpha virt. eigenvalues -- 0.90862 1.02687 1.04706 1.04813 1.09107 Alpha virt. eigenvalues -- 1.10836 1.11211 1.13702 1.18100 1.27779 Alpha virt. eigenvalues -- 1.30322 1.34708 1.41918 1.46001 1.48480 Alpha virt. eigenvalues -- 1.52902 1.54921 1.65897 1.67573 1.72728 Alpha virt. eigenvalues -- 1.84416 1.86953 1.89763 1.96961 2.06854 Alpha virt. eigenvalues -- 2.08288 2.12912 2.14255 2.17428 2.24029 Alpha virt. eigenvalues -- 2.32408 2.37367 2.42981 2.46861 2.59241 Alpha virt. eigenvalues -- 2.61960 2.64945 2.68088 2.77827 2.77884 Alpha virt. eigenvalues -- 2.94251 3.09364 3.14587 3.20998 3.30074 Alpha virt. eigenvalues -- 3.31853 3.36346 3.39159 3.42502 3.48105 Alpha virt. eigenvalues -- 3.57920 3.81067 3.83925 3.92237 4.16780 Alpha virt. eigenvalues -- 4.22610 4.95802 5.01455 5.13561 5.30650 Alpha virt. eigenvalues -- 5.67712 6.03712 6.74639 6.84752 6.90657 Alpha virt. eigenvalues -- 6.95968 6.97110 7.06110 7.19009 7.19488 Alpha virt. eigenvalues -- 7.39022 7.43626 23.96724 24.09716 49.89321 Alpha virt. eigenvalues -- 49.95663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805818 0.167814 -0.079532 0.012018 0.412748 0.414742 2 O 0.167814 8.177050 0.232696 -0.065837 -0.049318 -0.027594 3 C -0.079532 0.232696 4.594151 0.426625 0.007477 -0.003268 4 O 0.012018 -0.065837 0.426625 8.098198 0.002277 -0.002275 5 H 0.412748 -0.049318 0.007477 0.002277 0.550920 -0.027888 6 H 0.414742 -0.027594 -0.003268 -0.002275 -0.027888 0.538013 7 H 0.414742 -0.027594 -0.003268 -0.002275 -0.027888 -0.033357 8 H 0.011381 -0.090024 0.442233 -0.040997 -0.000107 -0.000067 7 8 1 C 0.414742 0.011381 2 O -0.027594 -0.090024 3 C -0.003268 0.442233 4 O -0.002275 -0.040997 5 H -0.027888 -0.000107 6 H -0.033357 -0.000067 7 H 0.538013 -0.000067 8 H -0.000067 0.571047 Mulliken charges: 1 1 C -0.159731 2 O -0.317193 3 C 0.382886 4 O -0.427733 5 H 0.131780 6 H 0.141696 7 H 0.141696 8 H 0.106601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255441 2 O -0.317193 3 C 0.489486 4 O -0.427733 Electronic spatial extent (au): = 256.0860 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0260 Y= 1.6839 Z= 0.0000 Tot= 1.9718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5184 YY= -28.8058 ZZ= -23.2947 XY= -1.2506 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3546 YY= -4.9329 ZZ= 0.5783 XY= -1.2506 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1383 YYY= 3.8451 ZZZ= 0.0000 XYY= 4.0326 XXY= 4.1851 XXZ= -0.0000 XZZ= -0.0478 YZZ= -0.8945 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.8681 YYYY= -124.8018 ZZZZ= -28.2364 XXXY= -29.1905 XXXZ= -0.0000 YYYX= -29.1844 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -48.7529 XXZZ= -33.8780 YYZZ= -24.9352 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -10.3257 N-N= 1.221661777302D+02 E-N=-7.822668300159D+02 KE= 2.283335510283D+02 Symmetry A' KE= 2.178919039517D+02 Symmetry A" KE= 1.044164707653D+01 B after Tr= -0.010448 0.000000 0.004087 Rot= 1.000000 -0.000000 -0.000636 0.000000 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,3,B7,4,A6,2,D5,0 Variables: B1=1.44326582 B2=1.33842272 B3=1.20041841 B4=1.08635665 B5=1.08934466 B6=1.08934466 B7=1.09856787 A1=115.74231603 A2=125.87690091 A3=105.43939763 A4=110.19317517 A5=110.19317517 A6=124.91975297 D1=0. D2=180. D3=-60.3905794 D4=60.3905794 D5=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\03-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O2 methyl formate Cs\\0,1 \C,0.0005341186,0.,-0.0041407712\O,0.0004245057,0.,1.439125043\C,1.205 9733099,0.,2.0205263287\O,2.2621544173,0.,1.4500126814\H,-1.046596746, 0.,-0.2934290624\H,0.5057086565,0.8888774111,-0.3801293762\H,0.5057086 565,-0.8888774111,-0.3801293762\H,1.0807866425,0.,3.1119381083\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-229.1440565\RMSD=4.438e-09\RMSF=1.85 8e-04\Dipole=-0.7560837,0.,-0.17365\Quadrupole=-3.5355669,0.4299242,3. 1056427,0.,1.3258101,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 18.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 18:52:20 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-1704971/391107/Gau-506705.chk" ------------------------ C2H4O2 methyl formate Cs ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0005341186,0.,-0.0041407712 O,0,0.0004245057,0.,1.439125043 C,0,1.2059733099,0.,2.0205263287 O,0,2.2621544173,0.,1.4500126814 H,0,-1.046596746,0.,-0.2934290624 H,0,0.5057086565,0.8888774111,-0.3801293762 H,0,0.5057086565,-0.8888774111,-0.3801293762 H,0,1.0807866425,0.,3.1119381083 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3384 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2004 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0986 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.4394 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.1932 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.1932 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.7987 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.7987 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 109.3677 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7423 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.8769 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 109.2033 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 124.9198 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -60.3906 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 60.3906 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,8) 180.0 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 0.000534 0.000000 -0.004141 2 8 0 0.000425 0.000000 1.439125 3 6 0 1.205973 0.000000 2.020526 4 8 0 2.262154 0.000000 1.450013 5 1 0 -1.046597 0.000000 -0.293429 6 1 0 0.505709 0.888877 -0.380129 7 1 0 0.505709 -0.888877 -0.380129 8 1 0 1.080787 0.000000 3.111938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443266 0.000000 3 C 2.356345 1.338423 0.000000 4 O 2.688771 2.261756 1.200418 0.000000 5 H 1.086357 2.024351 3.229313 3.739976 0.000000 6 H 1.089345 2.086888 2.653982 2.687866 1.790886 7 H 1.089345 2.086888 2.653982 2.687866 1.790886 8 H 3.298014 1.991353 1.098568 2.039026 4.015257 6 7 8 6 H 0.000000 7 H 1.777755 0.000000 8 H 3.649021 3.649021 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 1.369296 0.412493 -0.000000 2 8 0 -0.000000 0.868613 -0.000000 3 6 0 -0.932524 -0.091478 0.000000 4 8 0 -0.724949 -1.273813 0.000000 5 1 0 1.974617 1.314577 -0.000000 6 1 0 1.566408 -0.185601 0.888877 7 1 0 1.566408 -0.185601 -0.888877 8 1 0 -1.928471 0.372139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2031359 6.8243557 5.2706821 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 122.1661777302 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= 8.85D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391107/Gau-506705.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) = -229.144056513 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 0.10426474D+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=58325769. 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= 2.83D+01 2.91D+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= 1.51D+01 1.14D+00. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 1.09D-01 6.59D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 4.30D-04 3.85D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 8.45D-07 2.01D-04. 17 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 8.98D-10 5.21D-06. 4 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 1.43D-12 2.31D-07. 1 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 2.63D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 142 with 24 vectors. Isotropic polarizability for W= 0.000000 32.59 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 -- -19.18674 -19.12831 -10.30883 -10.23561 -1.12307 Alpha occ. eigenvalues -- -1.03875 -0.75113 -0.60819 -0.54442 -0.49675 Alpha occ. eigenvalues -- -0.48845 -0.43734 -0.41148 -0.37779 -0.32510 Alpha occ. eigenvalues -- -0.29943 Alpha virt. eigenvalues -- -0.01558 0.00463 0.02240 0.03637 0.04495 Alpha virt. eigenvalues -- 0.04559 0.07259 0.08352 0.11913 0.13743 Alpha virt. eigenvalues -- 0.14190 0.16007 0.17977 0.18532 0.22337 Alpha virt. eigenvalues -- 0.22429 0.22652 0.24993 0.26692 0.27182 Alpha virt. eigenvalues -- 0.29290 0.30985 0.32494 0.40700 0.43380 Alpha virt. eigenvalues -- 0.45281 0.48354 0.52575 0.52843 0.55062 Alpha virt. eigenvalues -- 0.57719 0.58423 0.64137 0.65117 0.67181 Alpha virt. eigenvalues -- 0.74914 0.76671 0.80551 0.83652 0.86619 Alpha virt. eigenvalues -- 0.90862 1.02687 1.04706 1.04813 1.09107 Alpha virt. eigenvalues -- 1.10836 1.11211 1.13702 1.18100 1.27779 Alpha virt. eigenvalues -- 1.30322 1.34708 1.41918 1.46001 1.48480 Alpha virt. eigenvalues -- 1.52902 1.54921 1.65897 1.67573 1.72728 Alpha virt. eigenvalues -- 1.84416 1.86953 1.89763 1.96961 2.06854 Alpha virt. eigenvalues -- 2.08288 2.12912 2.14255 2.17428 2.24029 Alpha virt. eigenvalues -- 2.32408 2.37367 2.42981 2.46861 2.59241 Alpha virt. eigenvalues -- 2.61960 2.64945 2.68088 2.77827 2.77884 Alpha virt. eigenvalues -- 2.94251 3.09364 3.14587 3.20998 3.30074 Alpha virt. eigenvalues -- 3.31853 3.36346 3.39159 3.42502 3.48105 Alpha virt. eigenvalues -- 3.57920 3.81067 3.83925 3.92237 4.16780 Alpha virt. eigenvalues -- 4.22610 4.95802 5.01455 5.13561 5.30650 Alpha virt. eigenvalues -- 5.67712 6.03712 6.74639 6.84752 6.90657 Alpha virt. eigenvalues -- 6.95968 6.97110 7.06110 7.19009 7.19488 Alpha virt. eigenvalues -- 7.39022 7.43626 23.96724 24.09716 49.89321 Alpha virt. eigenvalues -- 49.95663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805818 0.167814 -0.079532 0.012018 0.412748 0.414742 2 O 0.167814 8.177050 0.232696 -0.065837 -0.049318 -0.027594 3 C -0.079532 0.232696 4.594151 0.426625 0.007477 -0.003268 4 O 0.012018 -0.065837 0.426625 8.098198 0.002276 -0.002275 5 H 0.412748 -0.049318 0.007477 0.002276 0.550920 -0.027888 6 H 0.414742 -0.027594 -0.003268 -0.002275 -0.027888 0.538013 7 H 0.414742 -0.027594 -0.003268 -0.002275 -0.027888 -0.033357 8 H 0.011381 -0.090024 0.442233 -0.040997 -0.000107 -0.000067 7 8 1 C 0.414742 0.011381 2 O -0.027594 -0.090024 3 C -0.003268 0.442233 4 O -0.002275 -0.040997 5 H -0.027888 -0.000107 6 H -0.033357 -0.000067 7 H 0.538013 -0.000067 8 H -0.000067 0.571047 Mulliken charges: 1 1 C -0.159731 2 O -0.317193 3 C 0.382885 4 O -0.427733 5 H 0.131780 6 H 0.141696 7 H 0.141696 8 H 0.106601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255441 2 O -0.317193 3 C 0.489486 4 O -0.427733 APT charges: 1 1 C 0.427496 2 O -0.813465 3 C 1.078992 4 O -0.691738 5 H 0.013009 6 H -0.005212 7 H -0.005212 8 H -0.003872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430082 2 O -0.813465 3 C 1.075120 4 O -0.691738 Electronic spatial extent (au): = 256.0860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0260 Y= 1.6839 Z= -0.0000 Tot= 1.9718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5184 YY= -28.8058 ZZ= -23.2947 XY= -1.2506 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3546 YY= -4.9329 ZZ= 0.5783 XY= -1.2506 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1383 YYY= 3.8451 ZZZ= -0.0000 XYY= 4.0326 XXY= 4.1851 XXZ= -0.0000 XZZ= -0.0478 YZZ= -0.8945 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.8680 YYYY= -124.8018 ZZZZ= -28.2364 XXXY= -29.1905 XXXZ= -0.0000 YYYX= -29.1844 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -48.7529 XXZZ= -33.8780 YYZZ= -24.9352 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -10.3257 N-N= 1.221661777302D+02 E-N=-7.822668349836D+02 KE= 2.283335530182D+02 Symmetry A' KE= 2.178919055845D+02 Symmetry A" KE= 1.044164743369D+01 Exact polarizability: 37.683 2.526 35.496 -0.000 -0.000 24.598 Approx polarizability: 45.459 2.057 55.000 -0.000 0.000 33.745 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 --- -3.0255 -0.0012 0.0006 0.0012 11.6882 19.3547 Low frequencies --- 123.5119 298.7531 345.1980 Diagonal vibrational polarizability: 8.4944723 6.1247074 6.5798482 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 -- 123.5092 298.7531 345.1940 Red. masses -- 1.0788 3.9296 2.3692 Frc consts -- 0.0097 0.2066 0.1663 IR Inten -- 0.1306 14.0020 27.2524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.20 -0.26 0.00 0.00 0.00 0.09 2 8 -0.00 0.00 -0.04 -0.08 0.12 -0.00 0.00 -0.00 -0.20 3 6 0.00 0.00 -0.01 -0.00 0.06 0.00 -0.00 -0.00 0.21 4 8 0.00 0.00 0.05 0.29 0.10 -0.00 -0.00 -0.00 -0.11 5 1 0.00 -0.00 0.57 0.08 -0.45 -0.00 -0.00 0.00 0.19 6 1 -0.17 -0.47 -0.29 -0.40 -0.33 -0.01 -0.22 0.05 0.17 7 1 0.17 0.47 -0.29 -0.40 -0.33 0.01 0.22 -0.05 0.17 8 1 -0.00 -0.00 -0.04 -0.09 -0.13 0.00 -0.00 -0.00 0.83 4 5 6 A' A' A" Frequencies -- 775.4159 921.0565 1039.4089 Red. masses -- 4.9383 5.3885 1.6556 Frc consts -- 1.7494 2.6934 1.0538 IR Inten -- 7.3125 26.0014 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 0.00 0.44 -0.11 -0.00 -0.00 -0.00 -0.00 2 8 0.05 0.33 -0.00 -0.20 0.23 0.00 0.00 -0.00 0.05 3 6 0.25 -0.12 0.00 -0.24 -0.07 -0.00 0.00 0.00 -0.23 4 8 -0.16 -0.24 -0.00 0.02 -0.05 0.00 -0.00 0.00 0.06 5 1 0.42 -0.31 -0.00 0.46 -0.12 0.00 -0.00 0.00 -0.00 6 1 -0.41 -0.10 -0.02 0.23 -0.12 0.02 -0.02 0.01 0.01 7 1 -0.41 -0.10 0.02 0.23 -0.12 -0.02 0.02 -0.01 0.01 8 1 0.26 -0.12 -0.00 -0.38 -0.36 0.00 0.00 -0.00 0.97 7 8 9 A" A' A' Frequencies -- 1171.3494 1176.6511 1225.4271 Red. masses -- 1.2764 2.5046 2.3940 Frc consts -- 1.0319 2.0431 2.1181 IR Inten -- 1.2586 146.7940 177.0381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.14 0.04 -0.16 0.00 -0.12 -0.11 0.00 2 8 0.00 -0.00 -0.06 -0.17 0.03 -0.00 0.18 0.14 -0.00 3 6 -0.00 -0.00 -0.00 0.24 0.07 -0.00 -0.15 -0.06 -0.00 4 8 0.00 -0.00 -0.00 -0.05 0.01 -0.00 0.01 -0.04 0.00 5 1 0.00 -0.00 -0.30 -0.70 0.32 -0.00 -0.53 0.18 -0.00 6 1 0.59 -0.26 -0.17 0.31 0.12 0.12 0.46 0.21 0.09 7 1 -0.59 0.26 -0.17 0.31 0.12 -0.12 0.46 0.21 -0.09 8 1 -0.00 0.00 0.08 0.18 -0.05 0.00 -0.17 -0.13 0.00 10 11 12 A' A' A" Frequencies -- 1395.2489 1466.3757 1484.8191 Red. masses -- 1.1394 1.1765 1.0451 Frc consts -- 1.3069 1.4905 1.3576 IR Inten -- 1.6077 4.5663 10.5200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 0.02 -0.00 0.00 -0.00 -0.06 2 8 -0.04 0.02 -0.00 -0.05 -0.01 0.00 0.00 -0.00 -0.01 3 6 -0.05 -0.02 -0.00 0.04 -0.01 0.00 0.00 -0.00 -0.00 4 8 0.04 -0.05 0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 5 1 -0.00 -0.01 0.00 0.52 -0.39 -0.00 0.00 -0.00 0.73 6 1 0.05 0.03 0.02 0.52 0.04 -0.11 0.39 0.27 0.07 7 1 0.05 0.03 -0.02 0.52 0.04 0.11 -0.39 -0.27 0.07 8 1 0.37 0.92 0.00 0.03 -0.03 -0.00 -0.00 -0.00 0.02 13 14 15 A' A' A' Frequencies -- 1495.4749 1784.6581 3034.4272 Red. masses -- 1.0456 8.9708 1.0901 Frc consts -- 1.3778 16.8341 5.9136 IR Inten -- 10.9188 328.2371 53.8609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.03 0.02 0.00 -0.00 0.00 0.00 2 8 -0.00 -0.02 0.00 0.00 -0.05 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.08 0.66 -0.00 -0.08 0.04 -0.00 4 8 0.00 0.01 0.00 0.08 -0.45 0.00 0.00 -0.00 0.00 5 1 0.24 -0.19 -0.00 0.18 -0.12 -0.00 0.02 0.04 0.00 6 1 -0.15 0.52 0.40 0.13 0.06 -0.03 0.01 -0.03 0.04 7 1 -0.15 0.52 -0.40 0.13 0.06 0.03 0.01 -0.03 -0.04 8 1 -0.01 -0.03 -0.00 -0.50 -0.13 -0.00 0.91 -0.40 0.00 16 17 18 A' A" A' Frequencies -- 3055.4409 3128.3582 3160.0271 Red. masses -- 1.0298 1.1074 1.1069 Frc consts -- 5.6641 6.3856 6.5122 IR Inten -- 16.9688 15.0652 10.6969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.00 -0.00 -0.10 -0.03 -0.09 0.00 2 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 0.25 0.37 0.00 0.00 0.00 -0.02 0.49 0.75 0.00 6 1 0.10 -0.34 0.52 0.11 -0.39 0.57 -0.06 0.15 -0.26 7 1 0.10 -0.34 -0.52 -0.11 0.39 0.57 -0.06 0.15 0.26 8 1 -0.07 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 89.329756 264.455911 342.411317 X 0.787035 -0.616909 0.000000 Y 0.616909 0.787035 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.96960 0.32752 0.25295 Rotational constants (GHZ): 20.20314 6.82436 5.27068 Zero-point vibrational energy 161983.9 (Joules/Mol) 38.71508 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.70 429.84 496.66 1115.65 1325.19 (Kelvin) 1495.48 1685.31 1692.94 1763.12 2007.45 2109.79 2136.32 2151.65 2567.73 4365.86 4396.10 4501.01 4546.57 Zero-point correction= 0.061696 (Hartree/Particle) Thermal correction to Energy= 0.066252 Thermal correction to Enthalpy= 0.067197 Thermal correction to Gibbs Free Energy= 0.034847 Sum of electronic and zero-point Energies= -229.082360 Sum of electronic and thermal Energies= -229.077804 Sum of electronic and thermal Enthalpies= -229.076860 Sum of electronic and thermal Free Energies= -229.109210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.574 13.660 68.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.607 Vibrational 39.797 7.699 6.282 Vibration 1 0.610 1.929 3.045 Vibration 2 0.692 1.676 1.424 Vibration 3 0.724 1.585 1.188 Q Log10(Q) Ln(Q) Total Bot 0.936614D-16 -16.028439 -36.906845 Total V=0 0.223829D+13 12.349916 28.436733 Vib (Bot) 0.159168D-27 -27.798144 -64.007591 Vib (Bot) 1 0.165323D+01 0.218333 0.502730 Vib (Bot) 2 0.637013D+00 -0.195851 -0.450964 Vib (Bot) 3 0.536139D+00 -0.270722 -0.623361 Vib (V=0) 0.380375D+01 0.580212 1.335987 Vib (V=0) 1 0.222718D+01 0.347756 0.800738 Vib (V=0) 2 0.130981D+01 0.117207 0.269879 Vib (V=0) 3 0.123311D+01 0.091001 0.209537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.321954D+05 4.507794 10.379580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101226 -0.000000000 0.000281449 2 8 -0.000432078 0.000000000 -0.000131302 3 6 0.000585221 -0.000000000 0.000010651 4 8 -0.000242379 -0.000000000 0.000217182 5 1 -0.000002537 0.000000000 -0.000010156 6 1 0.000002996 -0.000013347 -0.000039864 7 1 0.000002996 0.000013347 -0.000039864 8 1 -0.000015445 -0.000000000 -0.000288095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585221 RMS 0.000185832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000316197 RMS 0.000129950 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 --- 0.00199 0.02371 0.04703 0.08249 0.08433 Eigenvalues --- 0.12447 0.13823 0.18326 0.18577 0.23811 Eigenvalues --- 0.26439 0.33112 0.33815 0.33851 0.34606 Eigenvalues --- 0.36235 0.43660 0.88066 Angle between quadratic step and forces= 28.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045060 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.31D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72738 -0.00019 0.00000 -0.00077 -0.00077 2.72661 R2 2.05292 0.00001 0.00000 0.00006 0.00006 2.05298 R3 2.05856 0.00000 0.00000 0.00006 0.00006 2.05863 R4 2.05856 0.00000 0.00000 0.00006 0.00006 2.05863 R5 2.52925 0.00027 0.00000 0.00104 0.00104 2.53029 R6 2.26846 -0.00032 0.00000 -0.00053 -0.00053 2.26793 R7 2.07599 -0.00028 0.00000 -0.00084 -0.00084 2.07515 A1 1.84026 -0.00000 0.00000 0.00025 0.00025 1.84052 A2 1.92323 0.00005 0.00000 0.00048 0.00048 1.92372 A3 1.92323 0.00005 0.00000 0.00048 0.00048 1.92372 A4 1.93380 -0.00002 0.00000 -0.00035 -0.00035 1.93345 A5 1.93380 -0.00002 0.00000 -0.00035 -0.00035 1.93345 A6 1.90883 -0.00005 0.00000 -0.00048 -0.00048 1.90835 A7 2.02008 -0.00023 0.00000 -0.00084 -0.00084 2.01925 A8 2.19697 0.00015 0.00000 0.00040 0.00040 2.19736 A9 1.90596 -0.00012 0.00000 -0.00074 -0.00074 1.90522 A10 2.18026 -0.00002 0.00000 0.00034 0.00034 2.18060 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05401 -0.00000 0.00000 -0.00001 -0.00001 -1.05403 D3 1.05401 0.00000 0.00000 0.00001 0.00001 1.05403 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-6.258277D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3384 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.2004 -DE/DX = -0.0003 ! ! R7 R(3,8) 1.0986 -DE/DX = -0.0003 ! ! A1 A(2,1,5) 105.4394 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1932 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1932 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7987 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7987 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7423 -DE/DX = -0.0002 ! ! A8 A(2,3,4) 125.8769 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.2033 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.9198 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -60.3906 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 60.3906 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,8) 180.0 -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 0.775768D+00 0.197181D+01 0.657724D+01 x -0.756084D+00 -0.192177D+01 -0.641034D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.173650D+00 -0.441375D+00 -0.147227D+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 0.325924D+02 0.482970D+01 0.537377D+01 aniso 0.129045D+02 0.191225D+01 0.212767D+01 xx 0.372288D+02 0.551674D+01 0.613820D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.245979D+02 0.364504D+01 0.405565D+01 zx 0.267701D+01 0.396692D+00 0.441379D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.359505D+02 0.532732D+01 0.592744D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00785230 -0.00000000 0.00076783 8 -2.65036457 -0.00000000 -0.60953457 6 -3.21122525 -0.00000000 -3.07581778 8 -1.71370094 -0.00000000 -4.77973706 1 0.09771775 -0.00000000 2.05171651 1 0.91402844 -1.67973487 -0.77060595 1 0.91402844 1.67973487 -0.77060595 1 -5.27431410 -0.00000000 -3.30692147 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.775768D+00 0.197181D+01 0.657724D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.775768D+00 0.197181D+01 0.657724D+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 0.325924D+02 0.482970D+01 0.537377D+01 aniso 0.129045D+02 0.191225D+01 0.212767D+01 xx 0.348465D+02 0.516372D+01 0.574542D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.245979D+02 0.364504D+01 0.405565D+01 zx 0.212987D+01 0.315614D+00 0.351168D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.383328D+02 0.568034D+01 0.632023D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\03-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O2 methyl formate Cs\\0,1\C,0.0005341186,0.,-0.004140 7712\O,0.0004245057,0.,1.439125043\C,1.2059733099,0.,2.0205263287\O,2. 2621544173,0.,1.4500126814\H,-1.046596746,0.,-0.2934290624\H,0.5057086 565,0.8888774111,-0.3801293762\H,0.5057086565,-0.8888774111,-0.3801293 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0.00001016,-0.00000300,0.00001335,0.00003986,-0.00000300,-0.00001335,0 .00003986,0.00001545,0.,0.00028810\\\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 3 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 18:52:33 2026.