Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385740/Gau-241741.inp" -scrdir="/scratch/webmo-1704971/385740/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 241742. 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 11-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; ------------- CH4O methanol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.5 B2 1.05 B3 1.09 B4 1.09 B5 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 D1 180. D2 -60. D3 60. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(1,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 60.0 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= 25 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 1.500000 3 1 0 0.989949 0.000000 1.850000 4 1 0 -1.027662 0.000000 -0.363333 5 1 0 0.513831 0.889981 -0.363333 6 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 H 2.098214 1.050000 0.000000 4 H 1.090000 2.127933 2.994929 0.000000 5 H 1.090000 2.127933 2.432612 1.779963 0.000000 6 H 1.090000 2.127933 2.432612 1.779963 1.779963 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 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 -0.054997 0.708889 0.000000 2 8 0 -0.054997 -0.791111 -0.000000 3 1 0 0.934952 -1.141111 0.000000 4 1 0 -1.082659 1.072222 -0.000000 5 1 0 0.458834 1.072222 0.889981 6 1 0 0.458834 1.072222 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 123.6782203 22.6048180 21.7364330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.6894274578 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 3.73D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -115.758085103 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13176 -10.21888 -0.98672 -0.68655 -0.49033 Alpha occ. eigenvalues -- -0.44044 -0.42752 -0.34295 -0.28168 Alpha virt. eigenvalues -- -0.00869 0.01492 0.04873 0.05277 0.11399 Alpha virt. eigenvalues -- 0.14622 0.15058 0.16364 0.17019 0.20210 Alpha virt. eigenvalues -- 0.21735 0.22163 0.29389 0.39534 0.40689 Alpha virt. eigenvalues -- 0.46687 0.49142 0.55778 0.56445 0.64062 Alpha virt. eigenvalues -- 0.67243 0.69089 0.82238 0.94260 0.95913 Alpha virt. eigenvalues -- 0.98967 1.08680 1.13339 1.19012 1.29259 Alpha virt. eigenvalues -- 1.36012 1.43701 1.47809 1.53094 1.67270 Alpha virt. eigenvalues -- 1.78034 1.81125 1.83328 1.99107 2.02621 Alpha virt. eigenvalues -- 2.10379 2.15770 2.16584 2.28738 2.36678 Alpha virt. eigenvalues -- 2.40947 2.53910 2.61786 2.64301 2.75138 Alpha virt. eigenvalues -- 2.90164 3.11453 3.19487 3.26232 3.29357 Alpha virt. eigenvalues -- 3.34446 3.77517 4.18495 4.19019 4.98293 Alpha virt. eigenvalues -- 5.22004 5.47926 6.85327 6.95110 6.97657 Alpha virt. eigenvalues -- 7.10508 7.32530 23.92404 49.87727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.713511 0.183618 -0.008720 0.415678 0.410471 0.410471 2 O 0.183618 8.163633 0.244279 -0.039474 -0.035434 -0.035434 3 H -0.008720 0.244279 0.507885 0.007480 -0.007748 -0.007748 4 H 0.415678 -0.039474 0.007480 0.560299 -0.033385 -0.033385 5 H 0.410471 -0.035434 -0.007748 -0.033385 0.598662 -0.041994 6 H 0.410471 -0.035434 -0.007748 -0.033385 -0.041994 0.598662 Mulliken charges: 1 1 C -0.125028 2 O -0.481188 3 H 0.264573 4 H 0.122786 5 H 0.109429 6 H 0.109429 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216615 2 O -0.216615 Electronic spatial extent (au): = 89.4401 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5046 Y= 1.2461 Z= -0.0000 Tot= 1.9536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7815 YY= -13.3890 ZZ= -14.1141 XY= -2.4809 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3134 YY= -0.2942 ZZ= -1.0192 XY= -2.4809 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3051 YYY= -3.1714 ZZZ= -0.0000 XYY= 2.6516 XXY= -2.0353 XXZ= -0.0000 XZZ= 0.8338 YZZ= 0.1865 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.5617 YYYY= -69.8745 ZZZZ= -21.0970 XXXY= -1.4477 XXXZ= 0.0000 YYYX= -2.1527 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -13.2075 XXZZ= -7.3561 YYZZ= -15.9323 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.0851 N-N= 3.868942745776D+01 E-N=-3.489809616759D+02 KE= 1.150841669995D+02 Symmetry A' KE= 1.084157522117D+02 Symmetry A" KE= 6.668414787798D+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 0.012361930 0.000000000 0.031758338 2 8 0.049040541 0.000000000 -0.009271714 3 1 -0.059957311 0.000000000 -0.027410393 4 1 -0.000305011 0.000000000 0.007933824 5 1 -0.000570074 0.001284541 -0.001505028 6 1 -0.000570074 -0.001284541 -0.001505028 ------------------------------------------------------------------- Cartesian Forces: Max 0.059957311 RMS 0.021173983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065665050 RMS 0.020072591 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32377 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 0.39877 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.00369 D2 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00369 ITU= 0 Eigenvalues --- 0.00369 0.09988 0.09988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 RFO step: Lambda=-1.66395862D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07811044 RMS(Int)= 0.00154500 Iteration 2 RMS(Cart)= 0.00136562 RMS(Int)= 0.00035262 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00035261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035261 ClnCor: largest displacement from symmetrization is 8.69D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03668 0.00000 -0.10776 -0.10776 2.72683 R2 2.05980 -0.00236 0.00000 -0.00646 -0.00646 2.05334 R3 2.05980 0.00128 0.00000 0.00351 0.00351 2.06332 R4 2.05980 0.00128 0.00000 0.00351 0.00351 2.06332 R5 1.98421 -0.06567 0.00000 -0.15807 -0.15807 1.82614 A1 1.91063 -0.01343 0.00000 -0.08197 -0.08210 1.82853 A2 1.91063 0.00399 0.00000 0.02555 0.02503 1.93566 A3 1.91063 0.00399 0.00000 0.02555 0.02503 1.93566 A4 1.91063 0.00219 0.00000 0.00645 0.00631 1.91694 A5 1.91063 0.00219 0.00000 0.00645 0.00631 1.91694 A6 1.91063 0.00108 0.00000 0.01798 0.01715 1.92778 A7 1.91063 -0.01162 0.00000 -0.06579 -0.06579 1.84484 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00311 0.00000 -0.02666 -0.02719 -1.07439 D3 1.04720 0.00311 0.00000 0.02666 0.02719 1.07439 Item Value Threshold Converged? Maximum Force 0.065665 0.000450 NO RMS Force 0.020073 0.000300 NO Maximum Displacement 0.181298 0.001800 NO RMS Displacement 0.077801 0.001200 NO Predicted change in Energy=-8.747247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032900 -0.000000 0.024295 2 8 0 -0.007323 0.000000 1.466711 3 1 0 0.915317 -0.000000 1.754061 4 1 0 -1.009663 0.000000 -0.281845 5 1 0 0.529359 0.896872 -0.351612 6 1 0 0.529359 -0.896872 -0.351612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442977 0.000000 3 H 1.941843 0.966351 0.000000 4 H 1.086581 2.015473 2.801867 0.000000 5 H 1.091859 2.097309 2.321034 1.782648 0.000000 6 H 1.091859 2.097309 2.321034 1.782648 1.793744 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 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 -0.047288 0.677342 0.000000 2 8 0 -0.047288 -0.765635 0.000000 3 1 0 0.883003 -1.027155 -0.000000 4 1 0 -1.097978 0.954302 0.000000 5 1 0 0.438501 1.066941 0.896872 6 1 0 0.438501 1.066941 -0.896872 --------------------------------------------------------------------- Rotational constants (GHZ): 125.9382326 24.4208751 23.5445836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0277255556 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 2.84D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385740/Gau-241742.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 -0.000000 0.000000 -0.008364 Ang= -0.96 deg. Initial guess orbital symmetries: Occupied (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') 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=19250103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -115.767038879 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.005198553 0.000000000 0.013516900 2 8 0.009450938 0.000000000 -0.008262268 3 1 -0.004439664 0.000000000 0.003736361 4 1 -0.000089103 0.000000000 -0.004359925 5 1 0.000138191 0.000430147 -0.002315534 6 1 0.000138191 -0.000430147 -0.002315534 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516900 RMS 0.004894080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008925358 RMS 0.003428498 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.95D-03 DEPred=-8.75D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7643D-01 Trust test= 1.02D+00 RLast= 2.25D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30799 R2 0.00206 0.34861 R3 0.00257 0.00016 0.34803 R4 0.00257 0.00016 -0.00009 0.34803 R5 -0.01952 0.00475 0.00463 0.00463 0.38104 A1 0.00740 0.00231 0.00094 0.00094 0.01871 A2 0.00419 0.00004 -0.00030 -0.00030 0.00690 A3 0.00419 0.00004 -0.00030 -0.00030 0.00690 A4 -0.00776 -0.00100 -0.00006 -0.00006 -0.01548 A5 -0.00776 -0.00100 -0.00006 -0.00006 -0.01548 A6 -0.00057 -0.00037 -0.00020 -0.00020 -0.00201 A7 0.01610 0.00301 0.00073 0.00073 0.03485 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00655 0.00076 -0.00001 -0.00001 0.01282 D3 -0.00655 -0.00076 0.00001 0.00001 -0.01282 A1 A2 A3 A4 A5 A1 0.17071 A2 0.00057 0.15934 A3 0.00057 -0.00066 0.15934 A4 -0.00509 0.00050 0.00050 0.16156 A5 -0.00509 0.00050 0.00050 0.00156 0.16156 A6 -0.00166 -0.00019 -0.00019 0.00091 0.00091 A7 0.01462 -0.00032 -0.00032 -0.00574 -0.00574 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00394 -0.00049 -0.00049 -0.00110 -0.00110 D3 -0.00394 0.00049 0.00049 0.00110 0.00110 A6 A7 D1 D2 D3 A6 0.16024 A7 -0.00243 0.17824 D1 -0.00000 0.00000 0.00369 D2 -0.00072 0.00428 0.00000 0.00444 D3 0.00072 -0.00428 -0.00000 -0.00075 0.00444 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.09804 0.10433 0.15778 0.16000 Eigenvalues --- 0.16000 0.17951 0.30954 0.34775 0.34813 Eigenvalues --- 0.34841 0.39555 RFO step: Lambda=-9.69281361D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.00351. Iteration 1 RMS(Cart)= 0.01971685 RMS(Int)= 0.00040741 Iteration 2 RMS(Cart)= 0.00043417 RMS(Int)= 0.00011078 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011078 ClnCor: largest displacement from symmetrization is 1.31D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72683 -0.00466 0.00038 -0.02145 -0.02108 2.70576 R2 2.05334 0.00131 0.00002 0.00332 0.00335 2.05668 R3 2.06332 0.00121 -0.00001 0.00370 0.00368 2.06700 R4 2.06332 0.00121 -0.00001 0.00370 0.00368 2.06700 R5 1.82614 -0.00313 0.00055 -0.01825 -0.01769 1.80844 A1 1.82853 0.00559 0.00029 0.03015 0.03023 1.85876 A2 1.93566 0.00156 -0.00009 0.01071 0.01049 1.94615 A3 1.93566 0.00156 -0.00009 0.01071 0.01049 1.94615 A4 1.91694 -0.00303 -0.00002 -0.01722 -0.01744 1.89950 A5 1.91694 -0.00303 -0.00002 -0.01722 -0.01744 1.89950 A6 1.92778 -0.00238 -0.00006 -0.01558 -0.01572 1.91207 A7 1.84484 0.00893 0.00023 0.05083 0.05106 1.89591 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07439 0.00043 0.00010 0.00243 0.00263 -1.07175 D3 1.07439 -0.00043 -0.00010 -0.00243 -0.00263 1.07175 Item Value Threshold Converged? Maximum Force 0.008925 0.000450 NO RMS Force 0.003428 0.000300 NO Maximum Displacement 0.052486 0.001800 NO RMS Displacement 0.019496 0.001200 NO Predicted change in Energy=-4.877374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030292 -0.000000 0.031687 2 8 0 0.010042 0.000000 1.463368 3 1 0 0.912485 -0.000000 1.781836 4 1 0 -1.008768 0.000000 -0.292136 5 1 0 0.522949 0.893543 -0.362378 6 1 0 0.522949 -0.893543 -0.362378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431824 0.000000 3 H 1.959920 0.956987 0.000000 4 H 1.088351 2.029721 2.827114 0.000000 5 H 1.093809 2.096388 2.355379 1.774686 0.000000 6 H 1.093809 2.096388 2.355379 1.774686 1.787087 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 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 -0.046522 0.671167 0.000000 2 8 0 -0.046522 -0.760657 0.000000 3 1 0 0.860335 -1.066330 -0.000000 4 1 0 -1.090058 0.980263 0.000000 5 1 0 0.440513 1.072160 0.893543 6 1 0 0.440513 1.072160 -0.893543 --------------------------------------------------------------------- Rotational constants (GHZ): 128.1746976 24.5092741 23.6776555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1599588322 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 2.78D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385740/Gau-241742.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000000 -0.000000 0.003275 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (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') 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=19250103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -115.767544454 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0038 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 0.000038262 -0.000000000 0.005921702 2 8 -0.005279715 -0.000000000 -0.005554831 3 1 0.005051136 -0.000000000 0.001859941 4 1 -0.000210882 0.000000000 -0.000349397 5 1 0.000200599 0.000305373 -0.000938707 6 1 0.000200599 -0.000305373 -0.000938707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005921702 RMS 0.002634902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382176 RMS 0.001757122 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.06D-04 DEPred=-4.88D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 8.4853D-01 2.2059D-01 Trust test= 1.04D+00 RLast= 7.35D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27307 R2 0.00690 0.34802 R3 0.00893 -0.00077 0.34683 R4 0.00893 -0.00077 -0.00129 0.34683 R5 -0.03176 0.00153 0.00602 0.00602 0.48429 A1 0.02448 0.00081 -0.00231 -0.00231 -0.00994 A2 0.01214 -0.00104 -0.00178 -0.00178 0.00731 A3 0.01214 -0.00104 -0.00178 -0.00178 0.00731 A4 -0.01824 0.00006 0.00191 0.00191 -0.00390 A5 -0.01824 0.00006 0.00191 0.00191 -0.00390 A6 -0.01270 0.00128 0.00210 0.00210 -0.00043 A7 0.04461 0.00070 -0.00461 -0.00461 -0.01352 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D2 0.00441 0.00125 0.00039 0.00039 0.00659 D3 -0.00441 -0.00125 -0.00039 -0.00039 -0.00659 A1 A2 A3 A4 A5 A1 0.17004 A2 -0.00296 0.15753 A3 -0.00296 -0.00247 0.15753 A4 -0.00338 0.00273 0.00273 0.15993 A5 -0.00338 0.00273 0.00273 -0.00007 0.15993 A6 0.00357 0.00258 0.00258 -0.00241 -0.00241 A7 0.01441 -0.00612 -0.00612 -0.00327 -0.00327 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 0.00647 0.00009 0.00009 -0.00239 -0.00239 D3 -0.00647 -0.00009 -0.00009 0.00239 0.00239 A6 A7 D1 D2 D3 A6 0.15595 A7 0.00602 0.17926 D1 0.00000 -0.00000 0.00369 D2 -0.00166 0.00859 -0.00000 0.00456 D3 0.00166 -0.00859 0.00000 -0.00087 0.00456 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.09632 0.10210 0.13178 0.16000 Eigenvalues --- 0.16016 0.17949 0.29515 0.34762 0.34813 Eigenvalues --- 0.34894 0.49121 RFO step: Lambda=-1.36361321D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.04813. Iteration 1 RMS(Cart)= 0.00433926 RMS(Int)= 0.00002918 Iteration 2 RMS(Cart)= 0.00002195 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001615 ClnCor: largest displacement from symmetrization is 5.15D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70576 -0.00369 -0.00101 -0.01433 -0.01534 2.69041 R2 2.05668 0.00031 0.00016 0.00105 0.00121 2.05789 R3 2.06700 0.00068 0.00018 0.00228 0.00246 2.06946 R4 2.06700 0.00068 0.00018 0.00228 0.00246 2.06946 R5 1.80844 0.00538 -0.00085 0.01082 0.00997 1.81841 A1 1.85876 0.00003 0.00146 0.00074 0.00218 1.86094 A2 1.94615 0.00087 0.00050 0.00682 0.00730 1.95345 A3 1.94615 0.00087 0.00050 0.00682 0.00730 1.95345 A4 1.89950 -0.00052 -0.00084 -0.00486 -0.00572 1.89378 A5 1.89950 -0.00052 -0.00084 -0.00486 -0.00572 1.89378 A6 1.91207 -0.00077 -0.00076 -0.00507 -0.00585 1.90621 A7 1.89591 0.00013 0.00246 0.00345 0.00590 1.90181 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07175 -0.00013 0.00013 -0.00165 -0.00153 -1.07329 D3 1.07175 0.00013 -0.00013 0.00165 0.00153 1.07329 Item Value Threshold Converged? Maximum Force 0.005382 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.008728 0.001800 NO RMS Displacement 0.004346 0.001200 NO Predicted change in Energy=-6.922146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030902 -0.000000 0.036073 2 8 0 0.008765 0.000000 1.459605 3 1 0 0.913817 -0.000000 1.786455 4 1 0 -1.007602 0.000000 -0.291664 5 1 0 0.522034 0.892753 -0.365234 6 1 0 0.522034 -0.892753 -0.365234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423705 0.000000 3 H 1.960453 0.962263 0.000000 4 H 1.088991 2.024832 2.830269 0.000000 5 H 1.095110 2.095351 2.362259 1.772627 0.000000 6 H 1.095110 2.095351 2.362259 1.772627 1.785506 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 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 -0.046456 0.666486 0.000000 2 8 0 -0.046456 -0.757219 -0.000000 3 1 0 0.863569 -1.069956 -0.000000 4 1 0 -1.089931 0.978034 0.000000 5 1 0 0.438376 1.075381 0.892753 6 1 0 0.438376 1.075381 -0.892753 --------------------------------------------------------------------- Rotational constants (GHZ): 128.2560032 24.6805645 23.8338945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2342971236 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 2.76D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385740/Gau-241742.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000364 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -115.767614962 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0038 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 0.000017374 0.000000000 0.000542683 2 8 -0.000155209 0.000000000 0.000298215 3 1 -0.000006499 0.000000000 -0.000205956 4 1 -0.000145485 -0.000000000 -0.000130336 5 1 0.000144909 0.000086817 -0.000252303 6 1 0.000144909 -0.000086817 -0.000252303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542683 RMS 0.000193337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348242 RMS 0.000170248 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.05D-05 DEPred=-6.92D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4853D-01 7.3411D-02 Trust test= 1.02D+00 RLast= 2.45D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28424 R2 0.01240 0.34733 R3 0.01486 -0.00204 0.34487 R4 0.01486 -0.00204 -0.00326 0.34487 R5 -0.03925 -0.00259 0.00048 0.00048 0.48276 A1 0.02659 0.00069 -0.00303 -0.00303 -0.00550 A2 0.01805 -0.00269 -0.00421 -0.00421 0.00244 A3 0.01805 -0.00269 -0.00421 -0.00421 0.00244 A4 -0.02506 0.00132 0.00409 0.00409 -0.00127 A5 -0.02506 0.00132 0.00409 0.00409 -0.00127 A6 -0.01427 0.00236 0.00360 0.00360 0.00167 A7 0.03884 0.00040 -0.00526 -0.00526 0.00326 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.01376 0.00084 -0.00080 -0.00080 0.00124 D3 -0.01376 -0.00084 0.00080 0.00080 -0.00124 A1 A2 A3 A4 A5 A1 0.17275 A2 -0.00374 0.15458 A3 -0.00374 -0.00542 0.15458 A4 -0.00381 0.00542 0.00542 0.15797 A5 -0.00381 0.00542 0.00542 -0.00203 0.15797 A6 0.00364 0.00422 0.00422 -0.00382 -0.00382 A7 0.01924 -0.00639 -0.00639 -0.00450 -0.00450 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 0.00642 -0.00172 -0.00172 -0.00117 -0.00117 D3 -0.00642 0.00172 0.00172 0.00117 0.00117 A6 A7 D1 D2 D3 A6 0.15508 A7 0.00484 0.18960 D1 -0.00000 0.00000 0.00369 D2 -0.00037 0.00721 -0.00000 0.00482 D3 0.00037 -0.00721 0.00000 -0.00113 0.00482 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.09630 0.10168 0.11962 0.16000 Eigenvalues --- 0.16060 0.19031 0.30352 0.34757 0.34813 Eigenvalues --- 0.35000 0.49104 RFO step: Lambda=-2.23970949D-06 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.01785. Iteration 1 RMS(Cart)= 0.00082893 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69041 0.00009 -0.00027 0.00024 -0.00004 2.69037 R2 2.05789 0.00018 0.00002 0.00054 0.00056 2.05845 R3 2.06946 0.00023 0.00004 0.00068 0.00072 2.07018 R4 2.06946 0.00023 0.00004 0.00068 0.00072 2.07018 R5 1.81841 -0.00008 0.00018 -0.00033 -0.00015 1.81826 A1 1.86094 0.00007 0.00004 0.00075 0.00079 1.86173 A2 1.95345 0.00019 0.00013 0.00116 0.00129 1.95474 A3 1.95345 0.00019 0.00013 0.00116 0.00129 1.95474 A4 1.89378 -0.00009 -0.00010 -0.00059 -0.00069 1.89309 A5 1.89378 -0.00009 -0.00010 -0.00059 -0.00069 1.89309 A6 1.90621 -0.00026 -0.00010 -0.00193 -0.00203 1.90418 A7 1.90181 -0.00035 0.00011 -0.00190 -0.00179 1.90002 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07329 0.00003 -0.00003 0.00040 0.00037 -1.07291 D3 1.07329 -0.00003 0.00003 -0.00040 -0.00037 1.07291 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.141970D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.089 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0002 ! ! R4 R(1,6) 1.0951 -DE/DX = 0.0002 ! ! R5 R(2,3) 0.9623 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 106.624 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 111.9244 -DE/DX = 0.0002 ! ! A3 A(2,1,6) 111.9244 -DE/DX = 0.0002 ! ! A4 A(4,1,5) 108.5057 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 108.5057 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 109.2178 -DE/DX = -0.0003 ! ! A7 A(1,2,3) 108.9657 -DE/DX = -0.0003 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -61.4947 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 61.4947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030902 -0.000000 0.036073 2 8 0 0.008765 0.000000 1.459605 3 1 0 0.913817 -0.000000 1.786455 4 1 0 -1.007602 0.000000 -0.291664 5 1 0 0.522034 0.892753 -0.365234 6 1 0 0.522034 -0.892753 -0.365234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423705 0.000000 3 H 1.960453 0.962263 0.000000 4 H 1.088991 2.024832 2.830269 0.000000 5 H 1.095110 2.095351 2.362259 1.772627 0.000000 6 H 1.095110 2.095351 2.362259 1.772627 1.785506 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 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 -0.046456 0.666486 -0.000000 2 8 0 -0.046456 -0.757219 -0.000000 3 1 0 0.863569 -1.069956 0.000000 4 1 0 -1.089931 0.978034 -0.000000 5 1 0 0.438376 1.075381 0.892753 6 1 0 0.438376 1.075381 -0.892753 --------------------------------------------------------------------- Rotational constants (GHZ): 128.2560032 24.6805645 23.8338945 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12710 -10.21397 -1.02470 -0.68917 -0.51478 Alpha occ. eigenvalues -- -0.44583 -0.43259 -0.34493 -0.28408 Alpha virt. eigenvalues -- -0.00194 0.02090 0.04932 0.05217 0.12984 Alpha virt. eigenvalues -- 0.14609 0.15501 0.17224 0.19774 0.20300 Alpha virt. eigenvalues -- 0.21890 0.22250 0.29557 0.39433 0.41079 Alpha virt. eigenvalues -- 0.49347 0.52869 0.55998 0.56775 0.64067 Alpha virt. eigenvalues -- 0.67476 0.70553 0.82237 0.93377 0.94327 Alpha virt. eigenvalues -- 0.97890 1.08476 1.13196 1.20354 1.31944 Alpha virt. eigenvalues -- 1.39617 1.44277 1.46502 1.53824 1.70473 Alpha virt. eigenvalues -- 1.79587 1.84941 1.85491 2.02200 2.07938 Alpha virt. eigenvalues -- 2.13640 2.17876 2.20028 2.30847 2.38895 Alpha virt. eigenvalues -- 2.41037 2.56396 2.62790 2.66165 2.78758 Alpha virt. eigenvalues -- 2.96703 3.13900 3.25615 3.25710 3.33589 Alpha virt. eigenvalues -- 3.37354 3.78782 4.17527 4.21142 4.98242 Alpha virt. eigenvalues -- 5.34739 5.73142 6.86528 6.95581 6.99467 Alpha virt. eigenvalues -- 7.13056 7.29949 23.96294 49.90948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.710144 0.186038 -0.014055 0.421308 0.413062 0.413062 2 O 0.186038 8.130609 0.264527 -0.054395 -0.038432 -0.038432 3 H -0.014055 0.264527 0.497336 0.010111 -0.008941 -0.008941 4 H 0.421308 -0.054395 0.010111 0.577686 -0.034946 -0.034946 5 H 0.413062 -0.038432 -0.008941 -0.034946 0.613680 -0.046587 6 H 0.413062 -0.038432 -0.008941 -0.034946 -0.046587 0.613680 Mulliken charges: 1 1 C -0.129560 2 O -0.449915 3 H 0.259963 4 H 0.115182 5 H 0.102165 6 H 0.102165 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189952 2 O -0.189952 Electronic spatial extent (au): = 85.0749 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4508 Y= 1.0234 Z= -0.0000 Tot= 1.7755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9019 YY= -13.5636 ZZ= -13.9909 XY= -2.2192 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2502 YY= -0.4115 ZZ= -0.8388 XY= -2.2192 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1755 YYY= -3.5070 ZZZ= -0.0000 XYY= 2.4758 XXY= -2.0796 XXZ= 0.0000 XZZ= 0.7938 YZZ= -0.0872 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0783 YYYY= -65.1172 ZZZZ= -21.1091 XXXY= -1.3771 XXXZ= 0.0000 YYYX= -1.7734 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.9657 XXZZ= -7.2526 YYZZ= -14.9767 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8306 N-N= 4.023429712358D+01 E-N=-3.521527403474D+02 KE= 1.153250906429D+02 Symmetry A' KE= 1.086695694726D+02 Symmetry A" KE= 6.655521170309D+00 B after Tr= -0.028934 -0.000000 0.011363 Rot= 0.999997 -0.000000 -0.002360 -0.000000 Ang= -0.27 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.42370491 B2=0.96226285 B3=1.0889911 B4=1.09510984 B5=1.09510984 A1=108.96565588 A2=106.62395247 A3=111.92440209 A4=111.92440209 D1=180. D2=-61.49472129 D3=61.49472129 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H4O1\ESSELMAN\11-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH4O methanol\\0,1\C,0.030902 3703,0.,0.0360725459\O,0.0087645736,0.,1.4596053324\H,0.9138166999,0., 1.7864546028\H,-1.0076016746,0.,-0.2916635604\H,0.5220337622,0.8927531 608,-0.3652344603\H,0.5220337622,-0.8927531608,-0.3652344603\\Version= ES64L-G16RevC.01\State=1-A'\HF=-115.767615\RMSD=3.101e-09\RMSF=1.933e- 04\Dipole=0.5769978,0.,-0.3937316\Quadrupole=0.877923,-0.6235933,-0.25 43297,0.,1.668359,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ The archive entry for this job was punched. KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 1 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 22:44:41 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-1704971/385740/Gau-241742.chk" ------------- CH4O methanol ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0309023703,0.,0.0360725459 O,0,0.0087645736,0.,1.4596053324 H,0,0.9138166999,0.,1.7864546028 H,0,-1.0076016746,0.,-0.2916635604 H,0,0.5220337622,0.8927531608,-0.3652344603 H,0,0.5220337622,-0.8927531608,-0.3652344603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9623 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.624 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.9244 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 111.9244 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.5057 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.5057 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 109.2178 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.9657 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -61.4947 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 61.4947 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 0.030902 -0.000000 0.036073 2 8 0 0.008765 0.000000 1.459605 3 1 0 0.913817 -0.000000 1.786455 4 1 0 -1.007602 0.000000 -0.291664 5 1 0 0.522034 0.892753 -0.365234 6 1 0 0.522034 -0.892753 -0.365234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423705 0.000000 3 H 1.960453 0.962263 0.000000 4 H 1.088991 2.024832 2.830269 0.000000 5 H 1.095110 2.095351 2.362259 1.772627 0.000000 6 H 1.095110 2.095351 2.362259 1.772627 1.785506 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 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 -0.046456 0.666486 -0.000000 2 8 0 -0.046456 -0.757219 0.000000 3 1 0 0.863569 -1.069956 0.000000 4 1 0 -1.089931 0.978034 -0.000000 5 1 0 0.438376 1.075381 0.892753 6 1 0 0.438376 1.075381 -0.892753 --------------------------------------------------------------------- Rotational constants (GHZ): 128.2560032 24.6805645 23.8338945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2342971236 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 78 RedAO= T EigKep= 2.76D-03 NBF= 54 24 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385740/Gau-241742.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=19250103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -115.767614962 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 78 NOA= 9 NOB= 9 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=19199665. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 3.45D-15 5.56D-09 XBig12= 1.07D+01 1.23D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.45D-15 5.56D-09 XBig12= 7.19D-01 2.05D-01. 18 vectors produced by pass 2 Test12= 3.45D-15 5.56D-09 XBig12= 6.61D-03 1.89D-02. 18 vectors produced by pass 3 Test12= 3.45D-15 5.56D-09 XBig12= 1.21D-05 1.32D-03. 18 vectors produced by pass 4 Test12= 3.45D-15 5.56D-09 XBig12= 1.38D-08 3.54D-05. 9 vectors produced by pass 5 Test12= 3.45D-15 5.56D-09 XBig12= 1.29D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 3.45D-15 5.56D-09 XBig12= 8.59D-15 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 102 with 18 vectors. Isotropic polarizability for W= 0.000000 19.36 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12710 -10.21397 -1.02470 -0.68917 -0.51478 Alpha occ. eigenvalues -- -0.44583 -0.43259 -0.34493 -0.28408 Alpha virt. eigenvalues -- -0.00194 0.02090 0.04932 0.05217 0.12984 Alpha virt. eigenvalues -- 0.14609 0.15501 0.17224 0.19774 0.20300 Alpha virt. eigenvalues -- 0.21890 0.22250 0.29557 0.39433 0.41079 Alpha virt. eigenvalues -- 0.49347 0.52869 0.55998 0.56775 0.64067 Alpha virt. eigenvalues -- 0.67476 0.70553 0.82237 0.93377 0.94327 Alpha virt. eigenvalues -- 0.97890 1.08476 1.13196 1.20354 1.31944 Alpha virt. eigenvalues -- 1.39617 1.44277 1.46502 1.53824 1.70473 Alpha virt. eigenvalues -- 1.79587 1.84941 1.85491 2.02200 2.07938 Alpha virt. eigenvalues -- 2.13640 2.17876 2.20028 2.30847 2.38895 Alpha virt. eigenvalues -- 2.41037 2.56396 2.62790 2.66165 2.78758 Alpha virt. eigenvalues -- 2.96703 3.13900 3.25615 3.25710 3.33589 Alpha virt. eigenvalues -- 3.37354 3.78782 4.17527 4.21142 4.98242 Alpha virt. eigenvalues -- 5.34739 5.73142 6.86528 6.95581 6.99467 Alpha virt. eigenvalues -- 7.13056 7.29949 23.96294 49.90948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.710144 0.186038 -0.014055 0.421308 0.413062 0.413062 2 O 0.186038 8.130609 0.264527 -0.054395 -0.038432 -0.038432 3 H -0.014055 0.264527 0.497336 0.010111 -0.008941 -0.008941 4 H 0.421308 -0.054395 0.010111 0.577686 -0.034946 -0.034946 5 H 0.413062 -0.038432 -0.008941 -0.034946 0.613680 -0.046587 6 H 0.413062 -0.038432 -0.008941 -0.034946 -0.046587 0.613680 Mulliken charges: 1 1 C -0.129560 2 O -0.449915 3 H 0.259963 4 H 0.115182 5 H 0.102165 6 H 0.102165 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189952 2 O -0.189952 APT charges: 1 1 C 0.481067 2 O -0.609690 3 H 0.249475 4 H -0.008460 5 H -0.056196 6 H -0.056196 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.360214 2 O -0.360214 Electronic spatial extent (au): = 85.0749 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4508 Y= 1.0234 Z= -0.0000 Tot= 1.7755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9019 YY= -13.5636 ZZ= -13.9909 XY= -2.2192 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2502 YY= -0.4115 ZZ= -0.8388 XY= -2.2192 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1755 YYY= -3.5070 ZZZ= -0.0000 XYY= 2.4758 XXY= -2.0796 XXZ= -0.0000 XZZ= 0.7938 YZZ= -0.0872 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0783 YYYY= -65.1172 ZZZZ= -21.1091 XXXY= -1.3771 XXXZ= 0.0000 YYYX= -1.7734 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.9657 XXZZ= -7.2526 YYZZ= -14.9767 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8306 N-N= 4.023429712358D+01 E-N=-3.521527395576D+02 KE= 1.153250903104D+02 Symmetry A' KE= 1.086695692374D+02 Symmetry A" KE= 6.655521072956D+00 Exact polarizability: 18.675 -0.611 21.161 0.000 -0.000 18.235 Approx polarizability: 24.347 -0.701 25.615 -0.000 0.000 22.702 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 --- -43.0005 -20.2990 -12.8919 -0.0013 -0.0011 -0.0009 Low frequencies --- 292.7725 1039.1025 1075.8577 Diagonal vibrational polarizability: 0.2013617 3.6738305 38.1178799 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 -- 292.7585 1039.1025 1075.8573 Red. masses -- 1.0718 4.0374 1.2449 Frc consts -- 0.0541 2.5685 0.8490 IR Inten -- 120.7342 122.3458 2.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.06 -0.35 0.00 -0.07 -0.11 0.00 2 8 0.00 0.00 -0.07 0.00 0.33 -0.00 0.01 0.06 0.00 3 1 -0.00 0.00 0.89 -0.28 -0.42 -0.00 0.20 0.61 -0.00 4 1 -0.00 -0.00 0.29 -0.05 -0.66 -0.00 0.11 0.48 -0.00 5 1 0.22 -0.03 -0.10 -0.19 -0.02 0.01 0.22 -0.34 -0.05 6 1 -0.22 0.03 -0.10 -0.19 -0.02 -0.01 0.22 -0.34 0.05 4 5 6 A" A' A' Frequencies -- 1169.9911 1368.1653 1477.4791 Red. masses -- 1.2648 1.2899 1.1339 Frc consts -- 1.0201 1.4227 1.4584 IR Inten -- 0.3383 24.3856 3.1787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.12 -0.02 -0.00 0.02 -0.10 -0.00 2 8 -0.00 -0.00 -0.06 -0.08 -0.03 0.00 0.00 -0.02 -0.00 3 1 0.00 0.00 -0.01 0.21 0.78 0.00 0.00 -0.02 -0.00 4 1 0.00 0.00 -0.28 0.01 -0.41 0.00 0.21 0.60 0.00 5 1 0.06 0.64 -0.18 -0.21 0.15 0.11 -0.22 0.48 -0.12 6 1 -0.06 -0.64 -0.18 -0.21 0.15 -0.11 -0.22 0.48 0.12 7 8 9 A" A' A' Frequencies -- 1496.4714 1507.2596 2996.3607 Red. masses -- 1.0475 1.0412 1.0353 Frc consts -- 1.3822 1.3937 5.4766 IR Inten -- 3.4068 5.3415 62.5457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.04 -0.02 -0.00 -0.03 -0.04 -0.00 2 8 0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 3 1 -0.00 -0.00 -0.01 0.02 0.11 -0.00 0.00 -0.00 0.00 4 1 0.00 0.00 0.72 -0.10 -0.31 0.00 -0.27 0.08 -0.00 5 1 -0.39 0.28 0.06 0.45 0.30 -0.39 0.30 0.23 0.56 6 1 0.39 -0.28 0.06 0.45 0.30 0.39 0.30 0.23 -0.56 10 11 12 A" A' A' Frequencies -- 3044.4683 3113.6693 3840.2737 Red. masses -- 1.1061 1.0977 1.0667 Frc consts -- 6.0403 6.2703 9.2685 IR Inten -- 55.4856 24.7091 31.0156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.09 0.01 0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 0.02 0.00 3 1 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.94 -0.34 0.00 4 1 0.00 -0.00 -0.03 0.92 -0.26 0.00 0.01 -0.00 0.00 5 1 0.33 0.25 0.57 0.07 0.06 0.16 0.00 -0.00 0.00 6 1 -0.33 -0.25 0.57 0.07 0.06 -0.16 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 1 and mass 1.00783 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 Molecular mass: 32.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.071398 73.123984 75.721624 X -0.054827 0.998496 0.000000 Y 0.998496 0.054827 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.15532 1.18448 1.14385 Rotational constants (GHZ): 128.25600 24.68056 23.83389 Zero-point vibrational energy 134112.5 (Joules/Mol) 32.05365 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 421.21 1495.04 1547.92 1683.36 1968.48 (Kelvin) 2125.76 2153.09 2168.61 4311.09 4380.31 4479.88 5525.30 Zero-point correction= 0.051081 (Hartree/Particle) Thermal correction to Energy= 0.054444 Thermal correction to Enthalpy= 0.055388 Thermal correction to Gibbs Free Energy= 0.028292 Sum of electronic and zero-point Energies= -115.716534 Sum of electronic and thermal Energies= -115.713171 Sum of electronic and thermal Enthalpies= -115.712227 Sum of electronic and thermal Free Energies= -115.739323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.164 8.860 57.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.994 Vibrational 32.387 2.898 1.710 Vibration 1 0.688 1.687 1.458 Q Log10(Q) Ln(Q) Total Bot 0.969300D-13 -13.013542 -29.964787 Total V=0 0.303355D+11 10.481951 24.135583 Vib (Bot) 0.430618D-23 -23.365908 -53.801992 Vib (Bot) 1 0.652225D+00 -0.185603 -0.427366 Vib (V=0) 0.134767D+01 0.129584 0.298379 Vib (V=0) 1 0.132183D+01 0.121174 0.279014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712381D+07 6.852712 15.778953 Rotational 0.315976D+04 3.499654 8.058251 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017381 0.000000000 0.000542711 2 8 -0.000155196 -0.000000000 0.000298209 3 1 -0.000006513 -0.000000000 -0.000205967 4 1 -0.000145493 -0.000000000 -0.000130339 5 1 0.000144910 0.000086819 -0.000252307 6 1 0.000144910 -0.000086819 -0.000252307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542711 RMS 0.000193342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000348250 RMS 0.000170251 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33889 R2 0.01160 0.34159 R3 0.01677 0.00376 0.32444 R4 0.01677 0.00376 0.00459 0.32444 R5 -0.00236 -0.00196 -0.00008 -0.00008 0.52959 A1 0.03054 0.00255 -0.00445 -0.00445 0.00687 A2 0.02654 -0.00477 -0.00204 -0.00477 -0.00354 A3 0.02654 -0.00477 -0.00477 -0.00204 -0.00354 A4 -0.02861 0.00629 0.00815 -0.00529 -0.00035 A5 -0.02861 0.00629 -0.00529 0.00815 -0.00035 A6 -0.02858 -0.00461 0.00834 0.00834 0.00117 A7 0.04834 0.00296 0.00049 0.00049 0.01506 D1 -0.00000 0.00000 -0.00555 0.00555 0.00000 D2 -0.00097 0.00655 0.00045 -0.00630 0.00186 D3 0.00097 -0.00655 0.00630 -0.00045 -0.00186 A1 A2 A3 A4 A5 A1 0.13882 A2 -0.02948 0.13683 A3 -0.02948 -0.03344 0.13683 A4 -0.03864 -0.03574 -0.00173 0.07079 A5 -0.03864 -0.00173 -0.03574 0.00393 0.07079 A6 -0.00132 -0.03998 -0.03998 0.00452 0.00452 A7 0.02067 -0.00537 -0.00537 -0.00550 -0.00550 D1 0.00000 -0.01860 0.01860 -0.02039 0.02039 D2 0.02272 -0.00388 -0.02045 0.02162 0.00024 D3 -0.02272 0.02045 0.00388 -0.00024 -0.02162 A6 A7 D1 D2 D3 A6 0.07230 A7 0.00129 0.17865 D1 0.00000 0.00000 0.02422 D2 -0.01766 0.00314 -0.01093 0.02725 D3 0.01766 -0.00314 -0.01093 -0.01388 0.02725 ITU= 0 Eigenvalues --- 0.00239 0.08774 0.08774 0.12825 0.15457 Eigenvalues --- 0.18330 0.19824 0.32113 0.32468 0.34009 Eigenvalues --- 0.38400 0.53053 Angle between quadratic step and forces= 22.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087815 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 7.26D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69041 0.00009 0.00000 -0.00005 -0.00005 2.69036 R2 2.05789 0.00018 0.00000 0.00052 0.00052 2.05841 R3 2.06946 0.00023 0.00000 0.00080 0.00080 2.07026 R4 2.06946 0.00023 0.00000 0.00080 0.00080 2.07026 R5 1.81841 -0.00008 0.00000 -0.00008 -0.00008 1.81833 A1 1.86094 0.00007 0.00000 0.00086 0.00086 1.86180 A2 1.95345 0.00019 0.00000 0.00114 0.00114 1.95459 A3 1.95345 0.00019 0.00000 0.00114 0.00114 1.95459 A4 1.89378 -0.00009 0.00000 -0.00050 -0.00051 1.89328 A5 1.89378 -0.00009 0.00000 -0.00050 -0.00051 1.89328 A6 1.90621 -0.00026 0.00000 -0.00215 -0.00215 1.90406 A7 1.90181 -0.00035 0.00000 -0.00201 -0.00201 1.89980 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07329 0.00003 0.00000 0.00056 0.00056 -1.07272 D3 1.07329 -0.00003 0.00000 -0.00056 -0.00056 1.07272 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-1.170258D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.089 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0002 ! ! R4 R(1,6) 1.0951 -DE/DX = 0.0002 ! ! R5 R(2,3) 0.9623 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 106.624 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 111.9244 -DE/DX = 0.0002 ! ! A3 A(2,1,6) 111.9244 -DE/DX = 0.0002 ! ! A4 A(4,1,5) 108.5057 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 108.5057 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 109.2178 -DE/DX = -0.0003 ! ! A7 A(1,2,3) 108.9657 -DE/DX = -0.0003 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -61.4947 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 61.4947 -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 0.698535D+00 0.177550D+01 0.592243D+01 x 0.576998D+00 0.146658D+01 0.489199D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.393731D+00 -0.100077D+01 -0.333819D+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 0.193568D+02 0.286838D+01 0.319150D+01 aniso 0.293092D+01 0.434318D+00 0.483244D+00 xx 0.186564D+02 0.276459D+01 0.307602D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.182345D+02 0.270208D+01 0.300647D+01 zx 0.572186D+00 0.847892D-01 0.943407D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.211794D+02 0.313847D+01 0.349202D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.08922259 0.00000000 0.00981393 8 2.28768553 0.00000000 -1.54101790 1 3.76189260 0.00000000 -0.47643336 1 -1.52851511 -0.00000000 -1.26213585 1 -0.01406314 -1.68705897 1.20389063 1 -0.01406314 1.68705897 1.20389063 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.698535D+00 0.177550D+01 0.592243D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.698535D+00 0.177550D+01 0.592243D+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 0.193568D+02 0.286838D+01 0.319150D+01 aniso 0.293092D+01 0.434318D+00 0.483244D+00 xx 0.209107D+02 0.309864D+01 0.344770D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.182345D+02 0.270208D+01 0.300647D+01 zx -0.966089D+00 -0.143160D+00 -0.159286D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.189252D+02 0.280442D+01 0.312034D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H4O1\ESSELMAN\11-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH4O methanol\\0,1\C,0.0309023703,0.,0.0360725459\O,0.008 7645736,0.,1.4596053324\H,0.9138166999,0.,1.7864546028\H,-1.0076016746 ,0.,-0.2916635604\H,0.5220337622,0.8927531608,-0.3652344603\H,0.522033 7622,-0.8927531608,-0.3652344603\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-115.767615\RMSD=6.416e-10\RMSF=1.933e-04\ZeroPoint=0.0510807\Therm al=0.0544442\ETot=-115.7131708\HTot=-115.7122266\GTot=-115.7393227\Dip ole=0.5769979,0.,-0.3937314\DipoleDeriv=0.2440597,0.,0.0183109,0.,0.36 14406,0.,-0.0158144,0.,0.8377002,-0.2898726,0.,-0.0728043,0.,-0.567463 7,0.,-0.0141227,0.,-0.971733,0.1332196,0.,-0.0017303,0.,0.3581498,0.,0 .0138485,0.,0.2570569,-0.1110868,0.,-0.0820445,0.,0.073948,0.,-0.02311 55,0.,0.0117579,0.0118401,-0.0920672,0.0691341,-0.0932953,-0.1130373,0 .1047487,0.0196021,0.0526104,-0.067391,0.0118401,0.0920672,0.0691341,0 .0932953,-0.1130373,-0.1047487,0.0196021,-0.0526104,-0.067391\Polar=18 .6563709,0.,18.2345483,0.5721856,0.,21.1794422\Quadrupole=0.8779231,-0 .6235932,-0.2543299,0.,1.668359,0.\PG=CS [SG(C1H2O1),X(H2)]\NImag=0\\0 .60060517,0.,0.55785496,0.01110702,0.,0.45116595,-0.09207792,0.,-0.019 33113,0.55268979,0.,-0.05926196,0.,0.,0.04303495,0.02689455,0.,-0.2256 8438,0.14227430,0.,0.40384605,0.00096740,0.,0.00852209,-0.47436658,0., -0.16953055,0.46950091,0.,-0.00113948,0.,0.,-0.00219022,0.,0.,0.002451 39,-0.04403863,0.,-0.01988868,-0.11548981,0.,-0.08928230,0.15820764,0. ,0.11415354,-0.29908429,0.,-0.07184844,0.00437378,0.,-0.00373761,0.002 55570,0.,0.00152236,0.31719535,0.,-0.05095097,0.,0.,0.00195115,0.,0.,0 .00021638,0.,0.,0.04676100,-0.05875763,0.,-0.06260484,-0.03934657,0.,- 0.02411411,-0.00015242,0.,-0.00769711,0.07915387,0.,0.08493523,-0.1052 0519,-0.09300736,0.03577523,0.00469046,0.00172844,0.00204966,0.0006712 8,0.00129639,-0.00010078,-0.01252027,-0.02660115,0.00955137,0.10431560 ,-0.09413470,-0.22325127,0.06411429,0.00320295,0.00823304,0.00458853,0 .00009221,0.00033096,0.00094145,0.00028745,0.00101122,-0.00115238,0.10 356789,0.23520451,0.03239734,0.06150312,-0.07149403,0.01594661,0.02819 089,-0.03238263,0.00147662,0.00040868,0.00135727,-0.00254509,-0.007307 01,0.00474042,-0.04230967,-0.07564378,0.09168988,-0.10520519,0.0930073 6,0.03577523,0.00469046,-0.00172844,0.00204966,0.00067128,-0.00129639, -0.00010078,-0.01252027,0.02660115,0.00955137,0.00804810,-0.01301579,- 0.00496581,0.10431560,0.09413470,-0.22325127,-0.06411429,-0.00320295,0 .00823304,-0.00458853,-0.00009221,0.00033096,-0.00094145,-0.00028745,0 .00101122,0.00115238,0.01301579,-0.02152846,-0.00715189,-0.10356789,0. 23520451,0.03239734,-0.06150312,-0.07149403,0.01594661,-0.02819089,-0. 03238263,0.00147662,-0.00040868,0.00135727,-0.00254509,0.00730701,0.00 474042,-0.00496581,0.00715189,0.00608909,-0.04230967,0.07564378,0.0916 8988\\-0.00001738,0.,-0.00054271,0.00015520,0.,-0.00029821,0.00000651, 0.,0.00020597,0.00014549,0.,0.00013034,-0.00014491,-0.00008682,0.00025 231,-0.00014491,0.00008682,0.00025231\\\@ The archive entry for this job was punched. In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 1 minutes 16.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 22:44:47 2026.