Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/390489/Gau-1708383.inp" -scrdir="/scratch/webmo-1704971/390489/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1708384. 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). 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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 30-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; --------------------- C2H4O acetaldehyde Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 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 Variables: B1 1.50946 B2 1.20457 B3 1.11063 B4 1.09031 B5 1.09284 B6 1.09284 A1 123.62724 A2 116.44468 A3 111.96589 A4 109.27832 A5 109.27832 D1 180. D2 0. D3 121.45797 D4 -121.45797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 estimate D2E/DX2 ! ! R2 R(1,5) 1.0903 estimate D2E/DX2 ! ! R3 R(1,6) 1.0928 estimate D2E/DX2 ! ! R4 R(1,7) 1.0928 estimate D2E/DX2 ! ! R5 R(2,3) 1.2046 estimate D2E/DX2 ! ! R6 R(2,4) 1.1106 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.9659 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.2783 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.2783 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4724 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4724 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.2574 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.6272 estimate D2E/DX2 ! ! A8 A(1,2,4) 116.4447 estimate D2E/DX2 ! ! A9 A(3,2,4) 119.9281 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 121.458 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -58.542 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -121.458 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 58.542 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= 31 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 1.509459 3 8 0 1.002997 0.000000 2.176537 4 1 0 -0.994417 0.000000 2.004059 5 1 0 1.011162 0.000000 -0.407836 6 1 0 -0.538345 -0.879947 -0.360810 7 1 0 -0.538345 0.879947 -0.360810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509459 0.000000 3 O 2.396522 1.204573 0.000000 4 H 2.237212 1.110628 2.004847 0.000000 5 H 1.090311 2.167595 2.584385 3.136811 0.000000 6 H 1.092843 2.135891 3.096477 2.564160 1.782551 7 H 1.092843 2.135891 3.096477 2.564160 1.782551 6 7 6 H 0.000000 7 H 1.759894 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 -0.931273 -0.717618 0.000000 2 6 0 0.000000 0.470321 0.000000 3 8 0 1.200914 0.376501 0.000000 4 1 0 -0.477455 1.473082 0.000000 5 1 0 -0.387110 -1.662428 0.000000 6 1 0 -1.577553 -0.669438 0.879947 7 1 0 -1.577553 -0.669438 -0.879947 --------------------------------------------------------------------- Rotational constants (GHZ): 56.2322806 10.1950714 9.1163095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7047490816 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 105 RedAO= T EigKep= 1.86D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=30460397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.885578427 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13150 -10.27137 -10.18634 -1.06240 -0.76141 Alpha occ. eigenvalues -- -0.59101 -0.48854 -0.45527 -0.44880 -0.40818 Alpha occ. eigenvalues -- -0.37810 -0.26894 Alpha virt. eigenvalues -- -0.04007 0.00333 0.02380 0.04436 0.04529 Alpha virt. eigenvalues -- 0.07332 0.07483 0.08844 0.12397 0.13139 Alpha virt. eigenvalues -- 0.14593 0.16896 0.21172 0.22592 0.24295 Alpha virt. eigenvalues -- 0.24746 0.28013 0.28692 0.37973 0.40498 Alpha virt. eigenvalues -- 0.42289 0.47571 0.49178 0.51973 0.53806 Alpha virt. eigenvalues -- 0.54772 0.59252 0.62851 0.63235 0.66810 Alpha virt. eigenvalues -- 0.74515 0.76914 0.80243 0.84444 1.00478 Alpha virt. eigenvalues -- 1.01807 1.04878 1.06995 1.08355 1.10756 Alpha virt. eigenvalues -- 1.12916 1.24265 1.32242 1.34283 1.42896 Alpha virt. eigenvalues -- 1.51491 1.51819 1.63400 1.65427 1.76061 Alpha virt. eigenvalues -- 1.86169 1.89273 1.97169 1.98105 2.15905 Alpha virt. eigenvalues -- 2.19316 2.20148 2.30170 2.32780 2.41449 Alpha virt. eigenvalues -- 2.45118 2.53360 2.63176 2.67910 2.71673 Alpha virt. eigenvalues -- 2.78503 2.80387 3.06367 3.11416 3.22620 Alpha virt. eigenvalues -- 3.27530 3.28773 3.31681 3.34069 3.44025 Alpha virt. eigenvalues -- 3.44283 3.52833 3.66002 3.94120 4.18543 Alpha virt. eigenvalues -- 4.22104 4.39019 5.02383 5.14589 5.95751 Alpha virt. eigenvalues -- 6.78239 6.82347 7.00156 7.17828 7.18922 Alpha virt. eigenvalues -- 23.92569 24.01443 49.93399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002932 0.321133 -0.074685 -0.065414 0.419742 0.400186 2 C 0.321133 4.712328 0.417910 0.392753 -0.041906 -0.034739 3 O -0.074685 0.417910 8.080760 -0.070259 0.006168 -0.000336 4 H -0.065414 0.392753 -0.070259 0.654559 0.005353 -0.000020 5 H 0.419742 -0.041906 0.006168 0.005353 0.517009 -0.024368 6 H 0.400186 -0.034739 -0.000336 -0.000020 -0.024368 0.554186 7 H 0.400186 -0.034739 -0.000336 -0.000020 -0.024368 -0.030219 7 1 C 0.400186 2 C -0.034739 3 O -0.000336 4 H -0.000020 5 H -0.024368 6 H -0.030219 7 H 0.554186 Mulliken charges: 1 1 C -0.404078 2 C 0.267260 3 O -0.359221 4 H 0.083049 5 H 0.142370 6 H 0.135310 7 H 0.135310 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008912 2 C 0.350309 3 O -0.359221 Electronic spatial extent (au): = 167.8485 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8722 Y= -0.2886 Z= 0.0000 Tot= 2.8867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5056 YY= -17.9363 ZZ= -18.0833 XY= -0.7980 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3305 YY= 1.2388 ZZ= 1.0918 XY= -0.7980 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3331 YYY= 0.8205 ZZZ= 0.0000 XYY= 0.3244 XXY= -1.1837 XXZ= 0.0000 XZZ= 0.2680 YZZ= 0.3393 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.1278 YYYY= -70.0113 ZZZZ= -24.4786 XXXY= -24.0442 XXXZ= -0.0000 YYYX= -24.7658 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -34.5385 XXZZ= -22.0247 YYZZ= -16.9577 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -6.9183 N-N= 6.970474908159D+01 E-N=-4.993899392673D+02 KE= 1.532771878314D+02 Symmetry A' KE= 1.475607841554D+02 Symmetry A" KE= 5.716403675983D+00 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 -0.001342902 -0.000000000 0.002337886 2 6 0.005553012 0.000000000 -0.004460744 3 8 -0.000351372 0.000000000 0.002255965 4 1 -0.000674734 -0.000000000 -0.001580564 5 1 -0.000027644 0.000000000 0.002814178 6 1 -0.001578180 -0.000420633 -0.000683361 7 1 -0.001578180 0.000420633 -0.000683361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005553012 RMS 0.001956175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004345992 RMS 0.001905692 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00641 0.00641 0.07102 0.07536 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.31405 Eigenvalues --- 0.32534 0.34486 0.34486 0.34777 1.02559 RFO step: Lambda=-3.63248588D-04 EMin= 6.40817799D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01222419 RMS(Int)= 0.00007112 Iteration 2 RMS(Cart)= 0.00007667 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 ClnCor: largest displacement from symmetrization is 2.52D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85246 -0.00379 0.00000 -0.01204 -0.01204 2.84043 R2 2.06039 -0.00108 0.00000 -0.00310 -0.00310 2.05729 R3 2.06517 0.00134 0.00000 0.00389 0.00389 2.06906 R4 2.06517 0.00134 0.00000 0.00389 0.00389 2.06906 R5 2.27631 0.00096 0.00000 0.00093 0.00093 2.27725 R6 2.09878 -0.00010 0.00000 -0.00031 -0.00031 2.09848 A1 1.95417 -0.00376 0.00000 -0.02307 -0.02306 1.93111 A2 1.90727 0.00089 0.00000 0.00539 0.00540 1.91266 A3 1.90727 0.00089 0.00000 0.00539 0.00540 1.91266 A4 1.91065 0.00153 0.00000 0.00992 0.00994 1.92059 A5 1.91065 0.00153 0.00000 0.00992 0.00994 1.92059 A6 1.87199 -0.00098 0.00000 -0.00692 -0.00693 1.86507 A7 2.15770 0.00435 0.00000 0.01972 0.01972 2.17742 A8 2.03234 -0.00397 0.00000 -0.02109 -0.02109 2.01126 A9 2.09314 -0.00037 0.00000 0.00137 0.00137 2.09451 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.11984 0.00008 0.00000 0.00108 0.00107 2.12091 D4 -1.02175 0.00008 0.00000 0.00108 0.00107 -1.02068 D5 -2.11984 -0.00008 0.00000 -0.00108 -0.00107 -2.12091 D6 1.02175 -0.00008 0.00000 -0.00108 -0.00107 1.02068 Item Value Threshold Converged? Maximum Force 0.004346 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.032367 0.001800 NO RMS Displacement 0.012243 0.001200 NO Predicted change in Energy=-1.819567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003544 0.000000 0.001191 2 6 0 0.010348 0.000000 1.504215 3 8 0 1.006707 0.000000 2.182045 4 1 0 -0.989712 0.000000 1.986931 5 1 0 1.011628 0.000000 -0.392043 6 1 0 -0.546187 -0.879350 -0.360870 7 1 0 -0.546187 0.879350 -0.360870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503088 0.000000 3 O 2.403483 1.205066 0.000000 4 H 2.217136 1.110466 2.005931 0.000000 5 H 1.088672 2.144378 2.574093 3.108839 0.000000 6 H 1.094900 2.135774 3.106630 2.546005 1.789138 7 H 1.094900 2.135774 3.106630 2.546005 1.789138 6 7 6 H 0.000000 7 H 1.758699 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 -0.931924 -0.718560 0.000000 2 6 0 0.000000 0.460758 0.000000 3 8 0 1.202742 0.385944 0.000000 4 1 0 -0.494567 1.455011 0.000000 5 1 0 -0.370587 -1.651355 0.000000 6 1 0 -1.582617 -0.672202 0.879350 7 1 0 -1.582617 -0.672202 -0.879350 --------------------------------------------------------------------- Rotational constants (GHZ): 57.3000983 10.1493224 9.1064208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7406225211 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 105 RedAO= T EigKep= 1.78D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390489/Gau-1708384.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002190 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (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') 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=30460397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.885748786 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0039 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 0.000831055 -0.000000000 0.000480376 2 6 0.000285128 -0.000000000 -0.000252473 3 8 -0.000421714 0.000000000 -0.000585992 4 1 -0.000518229 -0.000000000 0.000288473 5 1 0.000198223 0.000000000 -0.000349203 6 1 -0.000187232 0.000185222 0.000209410 7 1 -0.000187232 -0.000185222 0.000209410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831055 RMS 0.000332890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678240 RMS 0.000328494 Search for a local minimum. Step number 2 out of a maximum of 31 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= -1.70D-04 DEPred=-1.82D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 5.0454D-01 1.2943D-01 Trust test= 9.36D-01 RLast= 4.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.00641 0.07226 0.07397 0.15753 Eigenvalues --- 0.16000 0.16000 0.17086 0.22991 0.30205 Eigenvalues --- 0.32763 0.34486 0.34565 0.35167 1.03032 RFO step: Lambda=-8.57791819D-06 EMin= 6.40817799D-03 Quartic linear search produced a step of -0.06055. Iteration 1 RMS(Cart)= 0.00208381 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 ClnCor: largest displacement from symmetrization is 3.96D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84043 -0.00056 0.00073 -0.00268 -0.00195 2.83847 R2 2.05729 0.00031 0.00019 0.00058 0.00077 2.05806 R3 2.06906 -0.00013 -0.00024 -0.00001 -0.00025 2.06881 R4 2.06906 -0.00013 -0.00024 -0.00001 -0.00025 2.06881 R5 2.27725 -0.00068 -0.00006 -0.00054 -0.00060 2.27665 R6 2.09848 0.00059 0.00002 0.00168 0.00170 2.10018 A1 1.93111 0.00058 0.00140 0.00240 0.00379 1.93491 A2 1.91266 -0.00035 -0.00033 -0.00204 -0.00237 1.91029 A3 1.91266 -0.00035 -0.00033 -0.00204 -0.00237 1.91029 A4 1.92059 0.00006 -0.00060 0.00208 0.00148 1.92207 A5 1.92059 0.00006 -0.00060 0.00208 0.00148 1.92207 A6 1.86507 -0.00003 0.00042 -0.00270 -0.00229 1.86278 A7 2.17742 -0.00040 -0.00119 -0.00004 -0.00123 2.17619 A8 2.01126 0.00024 0.00128 -0.00072 0.00055 2.01181 A9 2.09451 0.00016 -0.00008 0.00076 0.00068 2.09518 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.12091 0.00022 -0.00006 0.00281 0.00275 2.12366 D4 -1.02068 0.00022 -0.00006 0.00281 0.00275 -1.01793 D5 -2.12091 -0.00022 0.00006 -0.00281 -0.00275 -2.12366 D6 1.02068 -0.00022 0.00006 -0.00281 -0.00275 1.01793 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.004287 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-4.999624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001719 0.000000 0.001560 2 6 0 0.010152 0.000000 1.503568 3 8 0 1.006176 0.000000 2.181327 4 1 0 -0.991098 0.000000 1.985891 5 1 0 1.012862 0.000000 -0.394311 6 1 0 -0.546660 -0.878497 -0.358718 7 1 0 -0.546660 0.878497 -0.358718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502055 0.000000 3 O 2.401508 1.204749 0.000000 4 H 2.217304 1.111366 2.006812 0.000000 5 H 1.089077 2.146480 2.575648 3.111465 0.000000 6 H 1.094769 2.133051 3.104011 2.542926 1.790288 7 H 1.094769 2.133051 3.104011 2.542926 1.790288 6 7 6 H 0.000000 7 H 1.756995 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 -0.931070 -0.717985 -0.000000 2 6 0 -0.000000 0.460691 0.000000 3 8 0 1.202346 0.384636 0.000000 4 1 0 -0.494597 1.455935 0.000000 5 1 0 -0.372897 -1.653149 -0.000000 6 1 0 -1.582428 -0.668056 0.878497 7 1 0 -1.582428 -0.668056 -0.878497 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2383276 10.1653370 9.1167521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7637587798 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 105 RedAO= T EigKep= 1.78D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390489/Gau-1708384.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000408 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=30460397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.885754520 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0039 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 0.000287829 0.000000000 0.000093907 2 6 0.000149325 0.000000000 -0.000071534 3 8 -0.000096173 0.000000000 0.000012042 4 1 -0.000092209 0.000000000 0.000045107 5 1 -0.000082752 -0.000000000 -0.000054468 6 1 -0.000083010 0.000017049 -0.000012527 7 1 -0.000083010 -0.000017049 -0.000012527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287829 RMS 0.000088237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150751 RMS 0.000060870 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.73D-06 DEPred=-5.00D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-03 DXNew= 5.0454D-01 2.6056D-02 Trust test= 1.15D+00 RLast= 8.69D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00641 0.00641 0.06004 0.07202 0.15747 Eigenvalues --- 0.16000 0.16054 0.16378 0.23819 0.30768 Eigenvalues --- 0.32250 0.34486 0.34569 0.36582 1.02779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.19836854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30579 -0.30579 Iteration 1 RMS(Cart)= 0.00078013 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 1.75D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83847 -0.00001 -0.00060 0.00038 -0.00022 2.83825 R2 2.05806 -0.00006 0.00023 -0.00041 -0.00018 2.05788 R3 2.06881 0.00003 -0.00008 0.00020 0.00012 2.06893 R4 2.06881 0.00003 -0.00008 0.00020 0.00012 2.06893 R5 2.27665 -0.00007 -0.00018 0.00008 -0.00011 2.27654 R6 2.10018 0.00010 0.00052 -0.00007 0.00045 2.10063 A1 1.93491 0.00015 0.00116 0.00031 0.00147 1.93638 A2 1.91029 -0.00003 -0.00072 0.00025 -0.00047 1.90982 A3 1.91029 -0.00003 -0.00072 0.00025 -0.00047 1.90982 A4 1.92207 -0.00002 0.00045 -0.00014 0.00032 1.92239 A5 1.92207 -0.00002 0.00045 -0.00014 0.00032 1.92239 A6 1.86278 -0.00006 -0.00070 -0.00057 -0.00127 1.86151 A7 2.17619 0.00010 -0.00038 0.00095 0.00058 2.17677 A8 2.01181 -0.00005 0.00017 -0.00052 -0.00035 2.01146 A9 2.09518 -0.00005 0.00021 -0.00043 -0.00022 2.09496 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 2.12366 0.00006 0.00084 0.00020 0.00104 2.12470 D4 -1.01793 0.00006 0.00084 0.00020 0.00104 -1.01690 D5 -2.12366 -0.00006 -0.00084 -0.00020 -0.00104 -2.12470 D6 1.01793 -0.00006 -0.00084 -0.00020 -0.00104 1.01690 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-3.598698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001060 0.000000 0.001641 2 6 0 0.010461 -0.000000 1.503536 3 8 0 1.005888 0.000000 2.182070 4 1 0 -0.991287 -0.000000 1.985375 5 1 0 1.012944 0.000000 -0.395450 6 1 0 -0.546946 -0.878133 -0.358287 7 1 0 -0.546946 0.878133 -0.358287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501939 0.000000 3 O 2.401711 1.204693 0.000000 4 H 2.217149 1.111606 2.006838 0.000000 5 H 1.088984 2.147352 2.577529 3.112117 0.000000 6 H 1.094832 2.132652 3.104163 2.541910 1.790463 7 H 1.094832 2.132652 3.104163 2.541910 1.790463 6 7 6 H 0.000000 7 H 1.756265 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 -0.930745 -0.718416 -0.000000 2 6 0 0.000000 0.460370 0.000000 3 8 0 1.202350 0.385271 0.000000 4 1 0 -0.495269 1.455546 -0.000000 5 1 0 -0.373792 -1.654199 -0.000000 6 1 0 -1.582634 -0.667618 0.878133 7 1 0 -1.582634 -0.667618 -0.878133 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2677388 10.1633069 9.1154401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7630313663 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 105 RedAO= T EigKep= 1.77D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390489/Gau-1708384.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=30460397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.885754915 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0039 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 0.000027127 -0.000000000 0.000021967 2 6 0.000012333 0.000000000 0.000020773 3 8 -0.000005853 -0.000000000 0.000005819 4 1 0.000005609 0.000000000 -0.000025771 5 1 -0.000025061 0.000000000 -0.000007244 6 1 -0.000007077 -0.000011072 -0.000007772 7 1 -0.000007077 0.000011072 -0.000007772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027127 RMS 0.000013296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035040 RMS 0.000013632 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.95D-07 DEPred=-3.60D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.09D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00641 0.00641 0.05717 0.07191 0.14897 Eigenvalues --- 0.16000 0.16199 0.16659 0.23108 0.31280 Eigenvalues --- 0.32739 0.34486 0.34593 0.36526 1.02840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.70535530D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15727 -0.17741 0.02015 Iteration 1 RMS(Cart)= 0.00015444 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 8.46D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83825 0.00000 0.00000 -0.00003 -0.00003 2.83823 R2 2.05788 -0.00002 -0.00004 -0.00002 -0.00006 2.05782 R3 2.06893 0.00001 0.00002 0.00003 0.00005 2.06898 R4 2.06893 0.00001 0.00002 0.00003 0.00005 2.06898 R5 2.27654 -0.00000 -0.00000 -0.00001 -0.00001 2.27653 R6 2.10063 -0.00002 0.00004 -0.00007 -0.00003 2.10060 A1 1.93638 0.00002 0.00015 0.00009 0.00024 1.93662 A2 1.90982 -0.00000 -0.00003 -0.00002 -0.00004 1.90978 A3 1.90982 -0.00000 -0.00003 -0.00002 -0.00004 1.90978 A4 1.92239 -0.00001 0.00002 -0.00005 -0.00003 1.92236 A5 1.92239 -0.00001 0.00002 -0.00005 -0.00003 1.92236 A6 1.86151 -0.00000 -0.00015 0.00005 -0.00011 1.86140 A7 2.17677 0.00003 0.00012 0.00003 0.00014 2.17691 A8 2.01146 -0.00004 -0.00007 -0.00017 -0.00023 2.01122 A9 2.09496 0.00001 -0.00005 0.00014 0.00009 2.09505 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.12470 0.00000 0.00011 -0.00002 0.00009 2.12478 D4 -1.01690 0.00000 0.00011 -0.00002 0.00009 -1.01681 D5 -2.12470 -0.00000 -0.00011 0.00002 -0.00009 -2.12478 D6 1.01690 -0.00000 -0.00011 0.00002 -0.00009 1.01681 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.135127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,5) 1.089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2047 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1116 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9462 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4246 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4246 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1449 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1449 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.6566 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7198 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.248 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.0322 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.7361 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.2639 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.7361 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.2639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001060 -0.000000 0.001641 2 6 0 0.010461 -0.000000 1.503536 3 8 0 1.005888 0.000000 2.182070 4 1 0 -0.991287 -0.000000 1.985375 5 1 0 1.012944 0.000000 -0.395450 6 1 0 -0.546946 -0.878133 -0.358287 7 1 0 -0.546946 0.878133 -0.358287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501939 0.000000 3 O 2.401711 1.204693 0.000000 4 H 2.217149 1.111606 2.006838 0.000000 5 H 1.088984 2.147352 2.577529 3.112117 0.000000 6 H 1.094832 2.132652 3.104163 2.541910 1.790463 7 H 1.094832 2.132652 3.104163 2.541910 1.790463 6 7 6 H 0.000000 7 H 1.756265 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 -0.930745 -0.718416 -0.000000 2 6 0 -0.000000 0.460370 -0.000000 3 8 0 1.202350 0.385271 0.000000 4 1 0 -0.495269 1.455546 -0.000000 5 1 0 -0.373792 -1.654199 0.000000 6 1 0 -1.582634 -0.667618 0.878133 7 1 0 -1.582634 -0.667618 -0.878133 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2677388 10.1633069 9.1154401 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13183 -10.27091 -10.18679 -1.06236 -0.76383 Alpha occ. eigenvalues -- -0.59008 -0.48977 -0.45541 -0.44904 -0.40911 Alpha occ. eigenvalues -- -0.37773 -0.26920 Alpha virt. eigenvalues -- -0.03992 0.00298 0.02414 0.04413 0.04513 Alpha virt. eigenvalues -- 0.07349 0.07484 0.08843 0.12338 0.13010 Alpha virt. eigenvalues -- 0.14625 0.17079 0.21079 0.22722 0.24395 Alpha virt. eigenvalues -- 0.24773 0.27989 0.28749 0.38202 0.40454 Alpha virt. eigenvalues -- 0.42189 0.47619 0.48873 0.51986 0.53624 Alpha virt. eigenvalues -- 0.54959 0.59137 0.63092 0.63168 0.66753 Alpha virt. eigenvalues -- 0.74228 0.77000 0.80585 0.84454 1.00377 Alpha virt. eigenvalues -- 1.02017 1.04816 1.07033 1.08421 1.10567 Alpha virt. eigenvalues -- 1.12972 1.24411 1.32797 1.34336 1.42700 Alpha virt. eigenvalues -- 1.51357 1.52011 1.63440 1.65575 1.76353 Alpha virt. eigenvalues -- 1.85957 1.89325 1.96935 1.98021 2.16041 Alpha virt. eigenvalues -- 2.18832 2.20344 2.29827 2.32632 2.40415 Alpha virt. eigenvalues -- 2.45018 2.53911 2.63481 2.68115 2.71891 Alpha virt. eigenvalues -- 2.78245 2.80244 3.07547 3.11244 3.22824 Alpha virt. eigenvalues -- 3.27247 3.28993 3.31570 3.33860 3.44529 Alpha virt. eigenvalues -- 3.44931 3.52767 3.66304 3.93985 4.17759 Alpha virt. eigenvalues -- 4.22806 4.40068 5.02476 5.14681 5.95935 Alpha virt. eigenvalues -- 6.78243 6.82282 7.00406 7.17999 7.18945 Alpha virt. eigenvalues -- 23.93052 24.01327 49.93408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009278 0.316341 -0.071208 -0.067138 0.420355 0.400007 2 C 0.316341 4.713955 0.418210 0.392962 -0.045564 -0.034250 3 O -0.071208 0.418210 8.078498 -0.071365 0.007453 -0.000576 4 H -0.067138 0.392962 -0.071365 0.660025 0.005977 -0.000333 5 H 0.420355 -0.045564 0.007453 0.005977 0.516868 -0.023615 6 H 0.400007 -0.034250 -0.000576 -0.000333 -0.023615 0.553323 7 H 0.400007 -0.034250 -0.000576 -0.000333 -0.023615 -0.031126 7 1 C 0.400007 2 C -0.034250 3 O -0.000576 4 H -0.000333 5 H -0.023615 6 H -0.031126 7 H 0.553323 Mulliken charges: 1 1 C -0.407644 2 C 0.272596 3 O -0.360435 4 H 0.080204 5 H 0.142141 6 H 0.136569 7 H 0.136569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007635 2 C 0.352800 3 O -0.360435 Electronic spatial extent (au): = 167.7969 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8952 Y= -0.3382 Z= 0.0000 Tot= 2.9149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4204 YY= -18.0678 ZZ= -18.0834 XY= -0.8231 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2298 YY= 1.1227 ZZ= 1.1071 XY= -0.8231 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5378 YYY= 0.7835 ZZZ= 0.0000 XYY= 0.3754 XXY= -1.2007 XXZ= 0.0000 XZZ= 0.2554 YZZ= 0.3469 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8843 YYYY= -70.2533 ZZZZ= -24.4671 XXXY= -23.9996 XXXZ= -0.0000 YYYX= -24.9728 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -34.5353 XXZZ= -22.0152 YYZZ= -16.9173 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.9407 N-N= 6.976303136628D+01 E-N=-4.995031578263D+02 KE= 1.532826613692D+02 Symmetry A' KE= 1.475654348086D+02 Symmetry A" KE= 5.717226560586D+00 B after Tr= -0.004492 -0.000000 -0.001570 Rot= 1.000000 0.000000 0.000186 0.000000 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,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 Variables: B1=1.50193887 B2=1.20469266 B3=1.11160592 B4=1.08898356 B5=1.0948321 B6=1.0948321 A1=124.71982876 A2=115.24799736 A3=110.94616783 A4=109.42463704 A5=109.42463704 D1=180. D2=0. D3=121.73605996 D4=-121.73605996 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\30-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O acetaldehyde Cs\\0,1\C, -0.001059958,0.,0.0016413328\C,0.0104605426,0.,1.5035360152\O,1.005887 9546,0.,2.182070216\H,-0.9912872841,0.,1.98537521\H,1.0129439687,0.,-0 .3954496211\H,-0.5469464153,-0.878132724,-0.3582867609\H,-0.5469464153 ,0.878132724,-0.3582867609\\Version=ES64L-G16RevC.01\State=1-A'\HF=-15 3.8857549\RMSD=6.241e-09\RMSF=1.330e-05\Dipole=-0.8177251,0.,-0.804060 9\Quadrupole=-0.126147,0.8231015,-0.6969545,0.,-1.358779,0.\PG=CS [SG( C2H2O1),X(H2)]\\@ The archive entry for this job was punched. TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 2 minutes 8.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:36:34 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-1704971/390489/Gau-1708384.chk" --------------------- C2H4O acetaldehyde Cs --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.001059958,0.,0.0016413328 C,0,0.0104605426,0.,1.5035360152 O,0,1.0058879546,0.,2.182070216 H,0,-0.9912872841,0.,1.98537521 H,0,1.0129439687,0.,-0.3954496211 H,0,-0.5469464153,-0.878132724,-0.3582867609 H,0,-0.5469464153,0.878132724,-0.3582867609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2047 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1116 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.9462 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.4246 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.4246 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.1449 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.1449 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.6566 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.7198 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.248 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.0322 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 121.7361 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -58.2639 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -121.7361 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 58.2639 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 -0.001060 -0.000000 0.001641 2 6 0 0.010461 -0.000000 1.503536 3 8 0 1.005888 0.000000 2.182070 4 1 0 -0.991287 -0.000000 1.985375 5 1 0 1.012944 0.000000 -0.395450 6 1 0 -0.546946 -0.878133 -0.358287 7 1 0 -0.546946 0.878133 -0.358287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501939 0.000000 3 O 2.401711 1.204693 0.000000 4 H 2.217149 1.111606 2.006838 0.000000 5 H 1.088984 2.147352 2.577529 3.112117 0.000000 6 H 1.094832 2.132652 3.104163 2.541910 1.790463 7 H 1.094832 2.132652 3.104163 2.541910 1.790463 6 7 6 H 0.000000 7 H 1.756265 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 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 -0.930745 -0.718416 0.000000 2 6 0 -0.000000 0.460370 -0.000000 3 8 0 1.202350 0.385271 -0.000000 4 1 0 -0.495269 1.455546 -0.000000 5 1 0 -0.373792 -1.654199 0.000000 6 1 0 -1.582634 -0.667618 0.878133 7 1 0 -1.582634 -0.667618 -0.878133 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2677388 10.1633069 9.1154401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7630313663 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 105 RedAO= T EigKep= 1.77D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390489/Gau-1708384.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=30460397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -153.885754915 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 105 NOA= 12 NOB= 12 NVA= 93 NVB= 93 **** Warning!!: The largest alpha MO coefficient is 0.27105879D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=30411000. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.31D-15 4.76D-09 XBig12= 2.94D+01 3.75D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.31D-15 4.76D-09 XBig12= 1.11D+01 8.89D-01. 21 vectors produced by pass 2 Test12= 5.31D-15 4.76D-09 XBig12= 9.44D-02 6.96D-02. 21 vectors produced by pass 3 Test12= 5.31D-15 4.76D-09 XBig12= 3.15D-04 3.14D-03. 21 vectors produced by pass 4 Test12= 5.31D-15 4.76D-09 XBig12= 6.04D-07 1.47D-04. 12 vectors produced by pass 5 Test12= 5.31D-15 4.76D-09 XBig12= 8.71D-10 7.59D-06. 4 vectors produced by pass 6 Test12= 5.31D-15 4.76D-09 XBig12= 8.33D-13 2.15D-07. 1 vectors produced by pass 7 Test12= 5.31D-15 4.76D-09 XBig12= 7.72D-16 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 122 with 21 vectors. Isotropic polarizability for W= 0.000000 29.02 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13183 -10.27091 -10.18679 -1.06236 -0.76383 Alpha occ. eigenvalues -- -0.59008 -0.48977 -0.45541 -0.44904 -0.40911 Alpha occ. eigenvalues -- -0.37773 -0.26920 Alpha virt. eigenvalues -- -0.03992 0.00298 0.02414 0.04413 0.04513 Alpha virt. eigenvalues -- 0.07349 0.07484 0.08843 0.12338 0.13010 Alpha virt. eigenvalues -- 0.14625 0.17079 0.21079 0.22722 0.24395 Alpha virt. eigenvalues -- 0.24773 0.27989 0.28749 0.38202 0.40454 Alpha virt. eigenvalues -- 0.42189 0.47619 0.48873 0.51986 0.53624 Alpha virt. eigenvalues -- 0.54959 0.59137 0.63092 0.63168 0.66753 Alpha virt. eigenvalues -- 0.74228 0.77000 0.80585 0.84454 1.00377 Alpha virt. eigenvalues -- 1.02017 1.04816 1.07033 1.08421 1.10567 Alpha virt. eigenvalues -- 1.12972 1.24411 1.32797 1.34336 1.42700 Alpha virt. eigenvalues -- 1.51357 1.52011 1.63440 1.65575 1.76353 Alpha virt. eigenvalues -- 1.85957 1.89325 1.96935 1.98021 2.16041 Alpha virt. eigenvalues -- 2.18832 2.20344 2.29827 2.32632 2.40415 Alpha virt. eigenvalues -- 2.45018 2.53911 2.63481 2.68115 2.71891 Alpha virt. eigenvalues -- 2.78245 2.80244 3.07547 3.11244 3.22824 Alpha virt. eigenvalues -- 3.27247 3.28993 3.31570 3.33860 3.44529 Alpha virt. eigenvalues -- 3.44931 3.52767 3.66304 3.93985 4.17759 Alpha virt. eigenvalues -- 4.22806 4.40068 5.02476 5.14681 5.95935 Alpha virt. eigenvalues -- 6.78243 6.82282 7.00406 7.17999 7.18945 Alpha virt. eigenvalues -- 23.93052 24.01327 49.93408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009278 0.316341 -0.071208 -0.067138 0.420355 0.400007 2 C 0.316341 4.713955 0.418210 0.392962 -0.045564 -0.034250 3 O -0.071208 0.418210 8.078498 -0.071365 0.007453 -0.000576 4 H -0.067138 0.392962 -0.071365 0.660025 0.005977 -0.000333 5 H 0.420355 -0.045564 0.007453 0.005977 0.516868 -0.023615 6 H 0.400007 -0.034250 -0.000576 -0.000333 -0.023615 0.553323 7 H 0.400007 -0.034250 -0.000576 -0.000333 -0.023615 -0.031126 7 1 C 0.400007 2 C -0.034250 3 O -0.000576 4 H -0.000333 5 H -0.023615 6 H -0.031126 7 H 0.553323 Mulliken charges: 1 1 C -0.407643 2 C 0.272596 3 O -0.360435 4 H 0.080204 5 H 0.142141 6 H 0.136569 7 H 0.136569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007635 2 C 0.352800 3 O -0.360435 APT charges: 1 1 C -0.113285 2 C 0.782883 3 O -0.660159 4 H -0.080778 5 H 0.017810 6 H 0.026764 7 H 0.026764 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041947 2 C 0.702106 3 O -0.660159 Electronic spatial extent (au): = 167.7969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8952 Y= -0.3382 Z= 0.0000 Tot= 2.9149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4204 YY= -18.0678 ZZ= -18.0834 XY= -0.8231 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2298 YY= 1.1227 ZZ= 1.1071 XY= -0.8231 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5378 YYY= 0.7835 ZZZ= 0.0000 XYY= 0.3754 XXY= -1.2007 XXZ= 0.0000 XZZ= 0.2554 YZZ= 0.3469 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8843 YYYY= -70.2533 ZZZZ= -24.4671 XXXY= -23.9996 XXXZ= -0.0000 YYYX= -24.9728 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5353 XXZZ= -22.0152 YYZZ= -16.9173 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.9407 N-N= 6.976303136628D+01 E-N=-4.995031574699D+02 KE= 1.532826613329D+02 Symmetry A' KE= 1.475654347366D+02 Symmetry A" KE= 5.717226596349D+00 Exact polarizability: 35.517 1.341 29.403 0.000 0.000 22.134 Approx polarizability: 52.181 -0.305 36.371 -0.000 -0.000 30.585 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 --- -4.6605 -0.0001 0.0009 0.0013 0.7819 5.6668 Low frequencies --- 158.9334 509.9986 776.6672 Diagonal vibrational polarizability: 2.6510931 2.4664774 1.6355435 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 -- 158.9332 509.9986 776.6672 Red. masses -- 1.2385 2.5589 1.1247 Frc consts -- 0.0184 0.3921 0.3997 IR Inten -- 1.3268 13.0899 1.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.16 -0.06 0.00 -0.00 -0.00 -0.07 2 6 -0.00 0.00 -0.11 0.09 -0.19 -0.00 0.00 0.00 -0.07 3 8 0.00 -0.00 0.08 0.12 0.19 0.00 0.00 0.00 0.03 4 1 0.00 0.00 -0.32 -0.10 -0.27 -0.00 0.00 0.00 0.62 5 1 0.00 0.00 -0.43 -0.66 -0.36 -0.00 0.00 0.00 0.27 6 1 0.44 -0.19 0.34 -0.16 0.29 -0.02 0.29 0.40 0.14 7 1 -0.44 0.19 0.34 -0.16 0.29 0.02 -0.29 -0.40 0.14 4 5 6 A' A' A" Frequencies -- 885.3375 1128.8109 1133.8423 Red. masses -- 2.1659 2.0847 1.7757 Frc consts -- 1.0003 1.5651 1.3450 IR Inten -- 10.1907 25.1516 0.1545 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.00 0.08 -0.18 -0.00 0.00 0.00 -0.14 2 6 -0.07 -0.14 -0.00 0.02 0.23 0.00 -0.00 -0.00 0.22 3 8 -0.11 -0.03 0.00 -0.03 -0.05 -0.00 -0.00 0.00 -0.05 4 1 -0.32 -0.25 0.00 -0.01 0.23 -0.00 -0.00 -0.00 -0.69 5 1 -0.20 -0.12 0.00 -0.60 -0.58 0.00 0.00 0.00 0.31 6 1 0.19 0.55 -0.05 -0.07 0.24 -0.12 0.32 0.26 0.10 7 1 0.19 0.55 0.05 -0.07 0.24 0.12 -0.32 -0.26 0.10 7 8 9 A' A' A' Frequencies -- 1379.6583 1421.2579 1460.4084 Red. masses -- 1.2495 1.2015 1.0593 Frc consts -- 1.4013 1.4299 1.3312 IR Inten -- 25.5955 10.0440 23.9996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.00 0.05 0.01 -0.00 -0.02 0.05 -0.00 2 6 0.00 0.01 0.00 -0.02 -0.08 -0.00 0.01 -0.00 -0.00 3 8 -0.02 0.01 -0.00 -0.06 0.04 -0.00 -0.03 0.00 0.00 4 1 0.22 0.12 -0.00 0.89 0.34 0.00 0.09 0.04 0.00 5 1 0.40 0.18 0.00 -0.09 -0.08 0.00 -0.42 -0.20 0.00 6 1 0.31 0.45 0.24 -0.11 -0.02 -0.12 0.45 -0.24 0.35 7 1 0.31 0.45 -0.24 -0.11 -0.02 0.12 0.45 -0.24 -0.35 10 11 12 A" A' A' Frequencies -- 1469.5602 1803.1126 2869.2011 Red. masses -- 1.0466 9.2569 1.0825 Frc consts -- 1.3317 17.7321 5.2504 IR Inten -- 11.1881 200.7537 119.5009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.03 0.68 0.00 -0.00 0.03 -0.08 0.00 3 8 0.00 -0.00 0.00 -0.46 0.03 0.00 0.00 0.00 0.00 4 1 -0.00 -0.00 0.08 -0.22 -0.36 0.00 -0.42 0.90 -0.00 5 1 0.00 0.00 0.72 0.22 0.13 0.00 0.01 -0.01 0.00 6 1 0.09 -0.47 0.06 -0.17 -0.07 -0.10 0.02 -0.01 -0.03 7 1 -0.09 0.47 0.06 -0.17 -0.07 0.10 0.02 -0.01 0.03 13 14 15 A' A" A' Frequencies -- 3020.1130 3071.8625 3132.9593 Red. masses -- 1.0368 1.0980 1.1022 Frc consts -- 5.5720 6.1048 6.3744 IR Inten -- 2.3635 6.5768 8.8692 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.00 -0.00 -0.00 -0.09 0.06 -0.07 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 -0.01 0.04 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 5 1 0.21 -0.34 -0.00 -0.00 0.00 -0.02 -0.47 0.79 0.00 6 1 -0.37 0.03 0.52 -0.43 0.03 0.56 -0.15 0.00 0.23 7 1 -0.37 0.03 -0.52 0.43 -0.03 0.56 -0.15 0.00 -0.23 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.514099 177.574210 197.987282 X 0.875096 -0.483949 0.000000 Y 0.483949 0.875096 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.74842 0.48776 0.43747 Rotational constants (GHZ): 57.26774 10.16331 9.11544 Zero-point vibrational energy 144878.1 (Joules/Mol) 34.62669 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.67 733.77 1117.45 1273.80 1624.11 (Kelvin) 1631.35 1985.02 2044.87 2101.20 2114.37 2594.28 4128.14 4345.27 4419.72 4507.63 Zero-point correction= 0.055181 (Hartree/Particle) Thermal correction to Energy= 0.059073 Thermal correction to Enthalpy= 0.060017 Thermal correction to Gibbs Free Energy= 0.030249 Sum of electronic and zero-point Energies= -153.830574 Sum of electronic and thermal Energies= -153.826682 Sum of electronic and thermal Enthalpies= -153.825738 Sum of electronic and thermal Free Energies= -153.855506 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.069 11.208 62.652 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.632 Vibrational 35.291 5.246 3.747 Vibration 1 0.621 1.893 2.562 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.122038D-13 -13.913507 -32.037033 Total V=0 0.293789D+12 11.468036 26.406128 Vib (Bot) 0.892002D-25 -25.049634 -57.678914 Vib (Bot) 1 0.127243D+01 0.104634 0.240928 Vib (Bot) 2 0.319391D+00 -0.495678 -1.141341 Vib (V=0) 0.214738D+01 0.331908 0.764247 Vib (V=0) 1 0.186714D+01 0.271177 0.624409 Vib (V=0) 2 0.109330D+01 0.038741 0.089205 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060021 16.256299 Rotational 0.119153D+05 4.076107 9.385582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027145 0.000000000 0.000021969 2 6 0.000012339 -0.000000000 0.000020701 3 8 -0.000005838 0.000000000 0.000005842 4 1 0.000005592 -0.000000000 -0.000025750 5 1 -0.000025089 -0.000000000 -0.000007234 6 1 -0.000007074 -0.000011063 -0.000007764 7 1 -0.000007074 0.000011063 -0.000007764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027145 RMS 0.000013292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035036 RMS 0.000013631 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 --- 0.00133 0.04396 0.05397 0.05475 0.11057 Eigenvalues --- 0.12099 0.13068 0.15488 0.22205 0.28320 Eigenvalues --- 0.29523 0.32950 0.33646 0.34618 0.86073 Angle between quadratic step and forces= 27.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017807 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.32D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83825 0.00000 0.00000 -0.00001 -0.00001 2.83824 R2 2.05788 -0.00002 0.00000 -0.00006 -0.00006 2.05782 R3 2.06893 0.00001 0.00000 0.00005 0.00005 2.06898 R4 2.06893 0.00001 0.00000 0.00005 0.00005 2.06898 R5 2.27654 -0.00000 0.00000 -0.00002 -0.00002 2.27652 R6 2.10063 -0.00002 0.00000 -0.00004 -0.00004 2.10059 A1 1.93638 0.00002 0.00000 0.00027 0.00027 1.93665 A2 1.90982 -0.00000 0.00000 -0.00005 -0.00005 1.90977 A3 1.90982 -0.00000 0.00000 -0.00005 -0.00005 1.90977 A4 1.92239 -0.00001 0.00000 -0.00006 -0.00006 1.92233 A5 1.92239 -0.00001 0.00000 -0.00006 -0.00006 1.92233 A6 1.86151 -0.00000 0.00000 -0.00007 -0.00007 1.86143 A7 2.17677 0.00003 0.00000 0.00017 0.00017 2.17695 A8 2.01146 -0.00004 0.00000 -0.00027 -0.00027 2.01118 A9 2.09496 0.00001 0.00000 0.00010 0.00010 2.09506 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.12470 0.00000 0.00000 0.00007 0.00007 2.12477 D4 -1.01690 0.00000 0.00000 0.00007 0.00007 -1.01683 D5 -2.12470 -0.00000 0.00000 -0.00007 -0.00007 -2.12477 D6 1.01690 -0.00000 0.00000 -0.00007 -0.00007 1.01683 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.347751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,5) 1.089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2047 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1116 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9462 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4246 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4246 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1449 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1449 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.6566 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7198 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.248 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.0322 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.7361 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.2639 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.7361 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.2639 -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 0.114682D+01 0.291492D+01 0.972312D+01 x -0.817725D+00 -0.207845D+01 -0.693296D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.804061D+00 -0.204372D+01 -0.681712D+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 0.290181D+02 0.430003D+01 0.478443D+01 aniso 0.118345D+02 0.175369D+01 0.195124D+01 xx 0.319146D+02 0.472926D+01 0.526201D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.221342D+02 0.327995D+01 0.364943D+01 zx 0.329338D+01 0.488029D+00 0.543005D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.330054D+02 0.489090D+01 0.544186D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00361598 0.00000000 -0.00074642 6 -2.01207733 0.00000000 -2.00617998 8 -1.60749207 0.00000000 -4.24647938 1 -3.98857973 0.00000000 -1.29478150 1 1.87493107 -0.00000000 -0.84094512 1 -0.24189468 1.65943035 1.21168801 1 -0.24189468 -1.65943035 1.21168801 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.114682D+01 0.291492D+01 0.972312D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.114682D+01 0.291492D+01 0.972312D+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 0.290181D+02 0.430003D+01 0.478443D+01 aniso 0.118345D+02 0.175369D+01 0.195124D+01 xx 0.291763D+02 0.432348D+01 0.481052D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.221342D+02 0.327995D+01 0.364943D+01 zx 0.600813D+00 0.890313D-01 0.990606D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.357437D+02 0.529668D+01 0.589335D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\30-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O acetaldehyde Cs\\0,1\C,-0.001059958,0.,0.0016413328 \C,0.0104605426,0.,1.5035360152\O,1.0058879546,0.,2.182070216\H,-0.991 2872841,0.,1.98537521\H,1.0129439687,0.,-0.3954496211\H,-0.5469464153, -0.878132724,-0.3582867609\H,-0.5469464153,0.878132724,-0.3582867609\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-153.8857549\RMSD=1.696e-09\RMS F=1.329e-05\ZeroPoint=0.0551811\Thermal=0.0590726\ETot=-153.8266823\HT ot=-153.8257381\GTot=-153.855506\Dipole=-0.817725,0.,-0.8040614\Dipole Deriv=0.0133619,0.,-0.0452776,0.,0.0911396,0.,-0.0802119,0.,-0.4443579 ,1.0319857,0.,0.1896183,0.,0.1190985,0.,0.2591226,0.,1.1975659,-0.8581 6,0.,-0.3487432,0.,-0.3319061,0.,-0.2932046,0.,-0.7904095,-0.2417759,0 .,0.1053869,0.,0.0727513,0.,0.1191675,0.,-0.0733083,-0.0525057,0.,0.07 21227,0.,0.0852757,0.,0.0093352,0.,0.02066,0.053547,-0.0763942,0.01344 64,-0.080588,-0.0181795,-0.0527562,-0.0071044,-0.0024133,0.0449249,0.0 53547,0.0763942,0.0134464,0.080588,-0.0181795,0.0527562,-0.0071044,0.0 024133,0.0449249\Polar=31.9146181,0.,22.1341843,3.2933796,0.,33.005419 2\Quadrupole=-0.1261469,0.8231017,-0.6969548,0.,-1.3587793,0.\PG=CS [S G(C2H2O1),X(H2)]\NImag=0\\0.59385443,0.,0.50763762,-0.01844974,0.,0.46 077935,-0.09284149,0.,0.02988390,0.85520339,0.,-0.08536670,0.,0.,0.209 10830,0.02952083,0.,-0.18873770,0.18112886,0.,0.64255489,-0.00091676,0 .,-0.02991387,-0.55856885,0.,-0.30088111,0.60672609,0.,0.02531948,0.,0 .,-0.06342481,0.,0.,0.02129193,-0.04987721,0.,-0.03409229,-0.29565089, 0.,-0.30729086,0.35698788,0.,0.32677174,0.00174812,0.,0.00001820,-0.19 672235,0.,0.09681052,-0.05331595,0.,-0.00892103,0.24750400,0.,0.016947 35,0.,0.,-0.06168789,0.,0.,0.02022326,0.,0.,0.02192097,0.02820180,0.,- 0.01043481,0.08855319,0.,-0.11832495,-0.02485577,0.,0.02052405,-0.0902 1695,0.,0.11299343,-0.28426425,0.,0.09168515,-0.00076484,0.,-0.0002102 9,0.00249232,0.,-0.00020509,0.00094024,0.,-0.00046427,0.30472182,0.,-0 .04810064,0.,0.,-0.00080186,0.,0.,-0.00147879,0.,0.,0.00228078,0.,0.,0 .04545398,0.08771746,0.,-0.08231661,0.03847706,0.,-0.01290547,-0.00344 270,0.,0.00587729,-0.00081291,0.,-0.00612641,-0.10023341,0.,0.08755665 ,-0.10879003,-0.10607587,-0.03661182,-0.00315293,0.00134871,-0.0031844 0,0.00179157,-0.00013542,-0.00116683,-0.00007703,-0.00005169,-0.000609 00,-0.01156264,-0.02327543,-0.01085275,0.11421430,-0.10526833,-0.20821 856,-0.06955739,0.00067081,0.00108649,0.00133840,0.00090499,-0.0009655 4,0.00052560,0.00031693,0.00015777,-0.00077591,0.00121844,0.00132327,0 .00155128,0.11517344,0.22848572,-0.03855657,-0.07379997,-0.07259897,-0 .02119607,-0.03014693,-0.00764795,0.00105279,0.00423015,-0.00589496,0. 00156108,0.00347382,0.00068434,0.00471396,0.01076753,0.00395727,0.0462 9327,0.07619671,0.07730049,-0.10879003,0.10607587,-0.03661182,-0.00315 293,-0.00134871,-0.00318440,0.00179157,0.00013542,-0.00116683,-0.00007 703,0.00005169,-0.00060900,-0.01156264,0.02327543,-0.01085275,0.007576 76,-0.01301627,0.00613154,0.11421430,0.10526833,-0.20821856,0.06955739 ,-0.00067081,0.00108649,-0.00133840,-0.00090499,-0.00096554,-0.0005256 0,-0.00031693,0.00015777,0.00077591,-0.00121844,0.00132327,-0.00155128 ,0.01301627,-0.02186915,0.00927869,-0.11517344,0.22848572,-0.03855657, 0.07379997,-0.07259897,-0.02119607,0.03014693,-0.00764795,0.00105279,- 0.00423015,-0.00589496,0.00156108,-0.00347382,0.00068434,0.00471396,-0 .01076753,0.00395727,0.00613154,-0.00927869,0.00419978,0.04629327,-0.0 7619671,0.07730049\\-0.00002715,0.,-0.00002197,-0.00001234,0.,-0.00002 070,0.00000584,0.,-0.00000584,-0.00000559,0.,0.00002575,0.00002509,0., 0.00000723,0.00000707,0.00001106,0.00000776,0.00000707,-0.00001106,0.0 0000776\\\@ The archive entry for this job was punched. TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 2 minutes 2.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:36:42 2026.