Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/528093/Gau-10337.inp" -scrdir="/scratch/webmo-13362/528093/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10338. 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 2-Oct-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------------------- C2H5ON N-methyl-formamide Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 H 2 B5 3 A4 4 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.45481 B2 1.35883 B3 1.21958 B4 1.10874 B5 1.00959 B6 1.09248 B7 1.09248 B8 1.09507 A1 121.56904 A2 124.45982 A3 123.12908 A4 118.75838 A5 108.9173 A6 108.9173 A7 110.80374 D1 0. D2 -180. D3 -180. D4 120.09147 D5 -120.09147 D6 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4548 estimate D2E/DX2 ! ! R2 R(1,7) 1.0925 estimate D2E/DX2 ! ! R3 R(1,8) 1.0925 estimate D2E/DX2 ! ! R4 R(1,9) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.3588 estimate D2E/DX2 ! ! R6 R(2,6) 1.0096 estimate D2E/DX2 ! ! R7 R(3,4) 1.2196 estimate D2E/DX2 ! ! R8 R(3,5) 1.1087 estimate D2E/DX2 ! ! A1 A(2,1,7) 108.9173 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.9173 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.8037 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.8685 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.1614 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.1614 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.569 estimate D2E/DX2 ! ! A8 A(1,2,6) 119.6726 estimate D2E/DX2 ! ! A9 A(3,2,6) 118.7584 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.4598 estimate D2E/DX2 ! ! A11 A(2,3,5) 112.4111 estimate D2E/DX2 ! ! A12 A(4,3,5) 123.1291 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 120.0915 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -59.9085 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -120.0915 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 59.9085 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 0.0 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= 40 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 7 0 0.000000 0.000000 1.454814 3 6 0 1.157733 0.000000 2.166194 4 8 0 2.272122 0.000000 1.670708 5 1 0 0.981269 0.000000 3.260801 6 1 0 -0.877200 0.000000 1.954604 7 1 0 -0.518164 -0.894187 -0.354185 8 1 0 -0.518164 0.894187 -0.354185 9 1 0 1.023679 0.000000 -0.388936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454814 0.000000 3 C 2.456164 1.358825 0.000000 4 O 2.820249 2.282356 1.219578 0.000000 5 H 3.405248 2.055353 1.108740 2.048096 0.000000 6 H 2.142419 1.009589 2.045904 3.162092 2.271576 7 H 1.092479 2.083397 3.156028 3.561665 4.014473 8 H 1.092479 2.083397 3.156028 3.561665 4.014473 9 H 1.095075 2.108870 2.558644 2.408473 3.649983 6 7 8 9 6 H 0.000000 7 H 2.501796 0.000000 8 H 2.501796 1.788373 0.000000 9 H 3.017535 1.782710 1.782710 0.000000 Stoichiometry C2H5NO Framework group CS[SG(C2H3NO),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416684 0.478275 -0.000000 2 7 0 0.000000 0.809171 -0.000000 3 6 0 0.956059 -0.156416 0.000000 4 8 0 0.727026 -1.354295 0.000000 5 1 0 1.981840 0.264389 -0.000000 6 1 0 0.287173 1.777056 -0.000000 7 1 0 -1.879441 0.902299 0.894187 8 1 0 -1.879441 0.902299 -0.894187 9 1 0 -1.562591 -0.607036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4413775 6.2517771 4.8777345 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4563727964 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 4.82D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4734741. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -209.199490568 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11024 -14.36562 -10.28063 -10.22059 -1.02680 Alpha occ. eigenvalues -- -0.92122 -0.71669 -0.59415 -0.54264 -0.45601 Alpha occ. eigenvalues -- -0.45384 -0.40690 -0.39280 -0.37651 -0.25265 Alpha occ. eigenvalues -- -0.25009 Alpha virt. eigenvalues -- 0.03478 0.07531 0.12112 0.13832 0.16355 Alpha virt. eigenvalues -- 0.17052 0.20875 0.28346 0.35877 0.50729 Alpha virt. eigenvalues -- 0.52300 0.53200 0.61038 0.62142 0.68415 Alpha virt. eigenvalues -- 0.73069 0.75205 0.79747 0.84299 0.86379 Alpha virt. eigenvalues -- 0.87046 0.88641 0.92846 0.94713 1.02017 Alpha virt. eigenvalues -- 1.08195 1.17090 1.30948 1.34606 1.35718 Alpha virt. eigenvalues -- 1.46189 1.54645 1.56999 1.78134 1.83036 Alpha virt. eigenvalues -- 1.83197 1.87340 1.97961 2.07377 2.09338 Alpha virt. eigenvalues -- 2.22961 2.28583 2.30228 2.32327 2.45003 Alpha virt. eigenvalues -- 2.56409 2.65850 2.74418 2.92309 3.07515 Alpha virt. eigenvalues -- 3.80886 3.94414 4.15941 4.29682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963620 0.253733 -0.023472 -0.005116 0.006806 -0.029328 2 N 0.253733 7.064120 0.258651 -0.091374 -0.121712 0.296047 3 C -0.023472 0.258651 4.466018 0.588766 0.364982 -0.012162 4 O -0.005116 -0.091374 0.588766 8.000511 -0.053955 0.003338 5 H 0.006806 -0.121712 0.364982 -0.053955 0.697686 0.004508 6 H -0.029328 0.296047 -0.012162 0.003338 0.004508 0.410862 7 H 0.383204 -0.044242 0.001579 0.000529 -0.000151 -0.000904 8 H 0.383204 -0.044242 0.001579 0.000529 -0.000151 -0.000904 9 H 0.378756 -0.035617 -0.001610 0.019205 0.001026 0.003918 7 8 9 1 C 0.383204 0.383204 0.378756 2 N -0.044242 -0.044242 -0.035617 3 C 0.001579 0.001579 -0.001610 4 O 0.000529 0.000529 0.019205 5 H -0.000151 -0.000151 0.001026 6 H -0.000904 -0.000904 0.003918 7 H 0.563021 -0.037631 -0.024966 8 H -0.037631 0.563021 -0.024966 9 H -0.024966 -0.024966 0.475420 Mulliken charges: 1 1 C -0.311408 2 N -0.535365 3 C 0.355668 4 O -0.462433 5 H 0.100960 6 H 0.324624 7 H 0.159560 8 H 0.159560 9 H 0.208834 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216546 2 N -0.210741 3 C 0.456628 4 O -0.462433 Electronic spatial extent (au): = 277.6786 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8222 Y= 3.7240 Z= 0.0000 Tot= 3.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7892 YY= -25.2398 ZZ= -24.4785 XY= 2.4210 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0466 YY= -1.4040 ZZ= -0.6426 XY= 2.4210 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2096 YYY= 10.1553 ZZZ= 0.0000 XYY= -2.1189 XXY= 1.5778 XXZ= 0.0000 XZZ= 0.0400 YZZ= -0.9219 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.0254 YYYY= -124.0123 ZZZZ= -28.3907 XXXY= 33.7554 XXXZ= -0.0000 YYYX= 39.5761 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.2825 XXZZ= -34.7473 YYZZ= -26.4209 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 9.2555 N-N= 1.214563727964D+02 E-N=-7.314551951487D+02 KE= 2.072815315856D+02 Symmetry A' KE= 1.981905182558D+02 Symmetry A" KE= 9.091013329822D+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 -0.006303524 0.000000000 0.001627577 2 7 0.007934183 -0.000000000 -0.000363505 3 6 0.001065239 0.000000000 -0.000097330 4 8 0.002204624 0.000000000 0.002769206 5 1 0.000214310 -0.000000000 -0.000364707 6 1 -0.000708686 0.000000000 -0.000648242 7 1 -0.001189304 -0.000496013 -0.004887471 8 1 -0.001189304 0.000496013 -0.004887471 9 1 -0.002027538 -0.000000000 0.006851942 ------------------------------------------------------------------- Cartesian Forces: Max 0.007934183 RMS 0.002870005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011030640 RMS 0.003629709 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00967 0.01469 0.02236 0.02236 0.07539 Eigenvalues --- 0.07725 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.32734 0.34233 Eigenvalues --- 0.34528 0.34528 0.37621 0.46041 0.53186 Eigenvalues --- 0.95570 RFO step: Lambda=-2.18710399D-03 EMin= 9.66690843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03192411 RMS(Int)= 0.00078887 Iteration 2 RMS(Cart)= 0.00061847 RMS(Int)= 0.00052964 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00052964 ClnCor: largest displacement from symmetrization is 4.86D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74920 0.00130 0.00000 0.00343 0.00343 2.75263 R2 2.06449 0.00255 0.00000 0.00735 0.00735 2.07184 R3 2.06449 0.00255 0.00000 0.00735 0.00735 2.07184 R4 2.06939 -0.00433 0.00000 -0.01256 -0.01256 2.05683 R5 2.56781 0.00418 0.00000 0.00782 0.00782 2.57563 R6 1.90785 0.00029 0.00000 0.00064 0.00064 1.90848 R7 2.30467 0.00089 0.00000 0.00093 0.00093 2.30560 R8 2.09521 -0.00039 0.00000 -0.00120 -0.00120 2.09402 A1 1.90097 0.00703 0.00000 0.04620 0.04557 1.94654 A2 1.90097 0.00703 0.00000 0.04620 0.04557 1.94654 A3 1.93389 -0.01103 0.00000 -0.07389 -0.07322 1.86068 A4 1.91757 -0.00453 0.00000 -0.01583 -0.01753 1.90004 A5 1.90523 0.00074 0.00000 -0.00135 -0.00069 1.90454 A6 1.90523 0.00074 0.00000 -0.00135 -0.00069 1.90454 A7 2.12178 0.00588 0.00000 0.02646 0.02646 2.14824 A8 2.08868 -0.00381 0.00000 -0.01861 -0.01861 2.07007 A9 2.07272 -0.00207 0.00000 -0.00785 -0.00785 2.06487 A10 2.17223 0.00516 0.00000 0.02322 0.02322 2.19545 A11 1.96194 -0.00242 0.00000 -0.01062 -0.01062 1.95132 A12 2.14901 -0.00274 0.00000 -0.01259 -0.01259 2.13641 D1 2.09599 -0.00141 0.00000 -0.01773 -0.01866 2.07733 D2 -1.04560 -0.00141 0.00000 -0.01773 -0.01866 -1.06426 D3 -2.09599 0.00141 0.00000 0.01773 0.01866 -2.07733 D4 1.04560 0.00141 0.00000 0.01773 0.01866 1.06426 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011031 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.090548 0.001800 NO RMS Displacement 0.031933 0.001200 NO Predicted change in Energy=-1.118122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026685 0.000000 -0.002799 2 7 0 0.011322 0.000000 1.453331 3 6 0 1.172320 0.000000 2.167300 4 8 0 2.298535 -0.000000 1.698038 5 1 0 0.983950 0.000000 3.259280 6 1 0 -0.862405 0.000000 1.959843 7 1 0 -0.531810 -0.891817 -0.392078 8 1 0 -0.531810 0.891817 -0.392078 9 1 0 1.007858 -0.000000 -0.341020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456627 0.000000 3 C 2.479303 1.362963 0.000000 4 O 2.880884 2.300267 1.220069 0.000000 5 H 3.415047 2.051208 1.108107 2.040983 0.000000 6 H 2.133165 1.009926 2.045273 3.171763 2.257778 7 H 1.096369 2.120345 3.201533 3.629707 4.052811 8 H 1.096369 2.120345 3.201533 3.629707 4.052811 9 H 1.088426 2.052506 2.513706 2.413214 3.600379 6 7 8 9 6 H 0.000000 7 H 2.536959 0.000000 8 H 2.536959 1.783634 0.000000 9 H 2.965105 1.780034 1.780034 0.000000 Stoichiometry C2H5NO Framework group CS[SG(C2H3NO),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428604 0.518097 0.000000 2 7 0 0.000000 0.802444 0.000000 3 6 0 0.952629 -0.172320 0.000000 4 8 0 0.743534 -1.374339 0.000000 5 1 0 1.976094 0.252439 0.000000 6 1 0 0.301158 1.766423 0.000000 7 1 0 -1.919778 0.924835 0.891817 8 1 0 -1.919778 0.924835 -0.891817 9 1 0 -1.530123 -0.565585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9312035 6.0444892 4.7785546 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9564537659 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 4.87D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/528093/Gau-10338.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000000 -0.000000 0.003586 Ang= 0.41 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=4734741. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -209.200375770 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0094 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 0.000786331 -0.000000000 0.002471798 2 7 -0.001009900 0.000000000 -0.003309804 3 6 0.001085402 -0.000000000 0.000252592 4 8 -0.001977142 0.000000000 -0.000394774 5 1 -0.000530451 0.000000000 -0.000065506 6 1 0.000272286 0.000000000 0.001306304 7 1 -0.000042951 -0.000043687 0.000641294 8 1 -0.000042951 0.000043687 0.000641294 9 1 0.001459376 -0.000000000 -0.001543197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309804 RMS 0.001078702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002266201 RMS 0.000954230 Search for a local minimum. Step number 2 out of a maximum of 40 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= -8.85D-04 DEPred=-1.12D-03 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4825D-01 Trust test= 7.92D-01 RLast= 1.16D-01 DXMaxT set to 3.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01473 0.02236 0.02236 0.07513 Eigenvalues --- 0.07836 0.15511 0.16000 0.16000 0.16000 Eigenvalues --- 0.17856 0.21937 0.23109 0.32733 0.34419 Eigenvalues --- 0.34528 0.34878 0.38410 0.46043 0.53617 Eigenvalues --- 0.95824 RFO step: Lambda=-2.72625205D-05 EMin= 9.66690843D-03 Quartic linear search produced a step of -0.15827. Iteration 1 RMS(Cart)= 0.00511794 RMS(Int)= 0.00007572 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00007480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007480 ClnCor: largest displacement from symmetrization is 1.47D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75263 -0.00227 -0.00054 -0.00448 -0.00503 2.74760 R2 2.07184 -0.00017 -0.00116 0.00084 -0.00033 2.07151 R3 2.07184 -0.00017 -0.00116 0.00084 -0.00033 2.07151 R4 2.05683 0.00187 0.00199 0.00244 0.00443 2.06126 R5 2.57563 -0.00132 -0.00124 -0.00075 -0.00199 2.57364 R6 1.90848 0.00042 -0.00010 0.00088 0.00078 1.90926 R7 2.30560 -0.00167 -0.00015 -0.00132 -0.00146 2.30413 R8 2.09402 0.00003 0.00019 -0.00014 0.00005 2.09407 A1 1.94654 -0.00104 -0.00721 0.00177 -0.00536 1.94117 A2 1.94654 -0.00104 -0.00721 0.00177 -0.00536 1.94117 A3 1.86068 0.00189 0.01159 -0.00145 0.01005 1.87072 A4 1.90004 0.00061 0.00277 -0.00220 0.00082 1.90086 A5 1.90454 -0.00019 0.00011 0.00005 0.00007 1.90461 A6 1.90454 -0.00019 0.00011 0.00005 0.00007 1.90461 A7 2.14824 -0.00081 -0.00419 0.00144 -0.00275 2.14549 A8 2.07007 0.00161 0.00295 0.00471 0.00766 2.07773 A9 2.06487 -0.00080 0.00124 -0.00615 -0.00491 2.05997 A10 2.19545 -0.00135 -0.00367 -0.00121 -0.00488 2.19057 A11 1.95132 0.00012 0.00168 -0.00217 -0.00049 1.95083 A12 2.13641 0.00124 0.00199 0.00338 0.00537 2.14178 D1 2.07733 0.00035 0.00295 0.00016 0.00325 2.08058 D2 -1.06426 0.00035 0.00295 0.00016 0.00325 -1.06102 D3 -2.07733 -0.00035 -0.00295 -0.00016 -0.00325 -2.08058 D4 1.06426 -0.00035 -0.00295 -0.00016 -0.00325 1.06102 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.011686 0.001800 NO RMS Displacement 0.005118 0.001200 NO Predicted change in Energy=-4.579225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022623 -0.000000 -0.001418 2 7 0 0.010310 -0.000000 1.452177 3 6 0 1.169914 -0.000000 2.166400 4 8 0 2.293443 -0.000000 1.692728 5 1 0 0.980246 -0.000000 3.258182 6 1 0 -0.861629 -0.000000 1.962572 7 1 0 -0.530136 -0.891936 -0.386810 8 1 0 -0.530136 0.891936 -0.386810 9 1 0 1.011887 -0.000000 -0.347204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453968 0.000000 3 C 2.474182 1.361909 0.000000 4 O 2.869545 2.295770 1.219295 0.000000 5 H 3.410386 2.049983 1.108135 2.043314 0.000000 6 H 2.135694 1.010337 2.041742 3.166590 2.251912 7 H 1.096196 2.114120 3.194464 3.618373 4.045092 8 H 1.096196 2.114120 3.194464 3.618373 4.045092 9 H 1.090770 2.059351 2.518566 2.409088 3.605524 6 7 8 9 6 H 0.000000 7 H 2.534765 0.000000 8 H 2.534765 1.783872 0.000000 9 H 2.974076 1.781840 1.781840 0.000000 Stoichiometry C2H5NO Framework group CS[SG(C2H3NO),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424955 0.513438 -0.000000 2 7 0 0.000000 0.802444 0.000000 3 6 0 0.952753 -0.170724 0.000000 4 8 0 0.738992 -1.371136 0.000000 5 1 0 1.975659 0.255452 0.000000 6 1 0 0.305158 1.765595 0.000000 7 1 0 -1.912944 0.923273 0.891936 8 1 0 -1.912944 0.923273 -0.891936 9 1 0 -1.533656 -0.571902 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8802589 6.0836170 4.8000510 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0989668676 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 4.85D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/528093/Gau-10338.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000054 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4734741. 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) = -209.200424603 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0093 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 0.000142689 0.000000000 0.000783864 2 7 -0.000500267 -0.000000000 -0.001045745 3 6 0.000499510 -0.000000000 0.000010135 4 8 -0.000154903 -0.000000000 0.000150608 5 1 -0.000043132 0.000000000 0.000053031 6 1 0.000090640 -0.000000000 0.000235952 7 1 -0.000021783 -0.000000166 -0.000047912 8 1 -0.000021783 0.000000166 -0.000047912 9 1 0.000009029 -0.000000000 -0.000092020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045745 RMS 0.000295497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597717 RMS 0.000154863 Search for a local minimum. Step number 3 out of a maximum of 40 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= -4.88D-05 DEPred=-4.58D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.8568D-01 5.9712D-02 Trust test= 1.07D+00 RLast= 1.99D-02 DXMaxT set to 3.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00967 0.01469 0.02236 0.02236 0.07556 Eigenvalues --- 0.07792 0.14723 0.15949 0.16000 0.16002 Eigenvalues --- 0.17248 0.21944 0.24107 0.32725 0.34203 Eigenvalues --- 0.34528 0.35111 0.35788 0.46018 0.55352 Eigenvalues --- 0.95287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.67532744D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09285 -0.09285 Iteration 1 RMS(Cart)= 0.00072387 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 3.80D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74760 -0.00060 -0.00047 -0.00138 -0.00184 2.74576 R2 2.07151 0.00003 -0.00003 0.00013 0.00010 2.07161 R3 2.07151 0.00003 -0.00003 0.00013 0.00010 2.07161 R4 2.06126 0.00004 0.00041 -0.00022 0.00020 2.06145 R5 2.57364 0.00037 -0.00018 0.00091 0.00072 2.57436 R6 1.90926 0.00004 0.00007 0.00005 0.00012 1.90938 R7 2.30413 -0.00020 -0.00014 -0.00013 -0.00027 2.30387 R8 2.09407 0.00006 0.00000 0.00019 0.00019 2.09427 A1 1.94117 0.00003 -0.00050 0.00067 0.00017 1.94134 A2 1.94117 0.00003 -0.00050 0.00067 0.00017 1.94134 A3 1.87072 0.00012 0.00093 -0.00007 0.00087 1.87159 A4 1.90086 -0.00006 0.00008 -0.00067 -0.00059 1.90026 A5 1.90461 -0.00006 0.00001 -0.00031 -0.00030 1.90430 A6 1.90461 -0.00006 0.00001 -0.00031 -0.00030 1.90430 A7 2.14549 0.00006 -0.00026 0.00055 0.00030 2.14579 A8 2.07773 0.00021 0.00071 0.00090 0.00161 2.07934 A9 2.05997 -0.00027 -0.00046 -0.00145 -0.00191 2.05806 A10 2.19057 0.00015 -0.00045 0.00112 0.00067 2.19123 A11 1.95083 -0.00011 -0.00005 -0.00061 -0.00065 1.95018 A12 2.14178 -0.00004 0.00050 -0.00051 -0.00001 2.14177 D1 2.08058 0.00002 0.00030 -0.00004 0.00026 2.08084 D2 -1.06102 0.00002 0.00030 -0.00004 0.00026 -1.06075 D3 -2.08058 -0.00002 -0.00030 0.00004 -0.00026 -2.08084 D4 1.06102 -0.00002 -0.00030 0.00004 -0.00026 1.06075 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-1.337684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022597 0.000000 -0.001183 2 7 0 0.010339 0.000000 1.451436 3 6 0 1.170069 0.000000 2.166183 4 8 0 2.293915 -0.000000 1.693628 5 1 0 0.979365 0.000000 3.257889 6 1 0 -0.860823 0.000000 1.963282 7 1 0 -0.530349 -0.891791 -0.386751 8 1 0 -0.530349 0.891791 -0.386751 9 1 0 1.011706 -0.000000 -0.347915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452992 0.000000 3 C 2.473849 1.362291 0.000000 4 O 2.870299 2.296384 1.219155 0.000000 5 H 3.409616 2.049947 1.108238 2.043271 0.000000 6 H 2.135824 1.010400 2.041002 3.166242 2.249955 7 H 1.096251 2.113425 3.194399 3.619356 4.044494 8 H 1.096251 2.113425 3.194399 3.619356 4.044494 9 H 1.090874 2.059223 2.519081 2.410801 3.605949 6 7 8 9 6 H 0.000000 7 H 2.535184 0.000000 8 H 2.535184 1.783582 0.000000 9 H 2.974558 1.781778 1.781778 0.000000 Stoichiometry C2H5NO Framework group CS[SG(C2H3NO),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424294 0.515016 0.000000 2 7 0 0.000000 0.802373 0.000000 3 6 0 0.952314 -0.171759 0.000000 4 8 0 0.738508 -1.372020 0.000000 5 1 0 1.975346 0.254384 0.000000 6 1 0 0.307711 1.764778 0.000000 7 1 0 -1.912095 0.925534 0.891791 8 1 0 -1.912095 0.925534 -0.891791 9 1 0 -1.535053 -0.570221 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8975520 6.0807780 4.7992426 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1015160457 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 4.85D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/528093/Gau-10338.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000425 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4734741. 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) = -209.200426207 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0093 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 -0.000001042 -0.000000000 0.000209979 2 7 -0.000083081 -0.000000000 -0.000219779 3 6 0.000181716 -0.000000000 0.000068736 4 8 -0.000096348 0.000000000 0.000018218 5 1 -0.000012235 0.000000000 0.000014122 6 1 0.000040998 0.000000000 0.000038104 7 1 -0.000001111 -0.000006536 -0.000060495 8 1 -0.000001111 0.000006536 -0.000060495 9 1 -0.000027785 0.000000000 -0.000008390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219779 RMS 0.000076591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114634 RMS 0.000042521 Search for a local minimum. Step number 4 out of a maximum of 40 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= -1.60D-06 DEPred=-1.34D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-03 DXNew= 5.8568D-01 1.0777D-02 Trust test= 1.20D+00 RLast= 3.59D-03 DXMaxT set to 3.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00967 0.01468 0.02236 0.02236 0.07645 Eigenvalues --- 0.07785 0.11555 0.15937 0.16000 0.16060 Eigenvalues --- 0.18270 0.22111 0.24035 0.32608 0.33647 Eigenvalues --- 0.34528 0.35156 0.36069 0.46138 0.54225 Eigenvalues --- 0.94568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.90427325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35123 -0.37114 0.01992 Iteration 1 RMS(Cart)= 0.00029145 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 8.81D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74576 -0.00008 -0.00055 0.00010 -0.00045 2.74531 R2 2.07161 0.00003 0.00004 0.00007 0.00011 2.07172 R3 2.07161 0.00003 0.00004 0.00007 0.00011 2.07172 R4 2.06145 -0.00002 -0.00002 -0.00001 -0.00003 2.06143 R5 2.57436 0.00011 0.00029 0.00001 0.00030 2.57466 R6 1.90938 -0.00002 0.00003 -0.00005 -0.00003 1.90935 R7 2.30387 -0.00010 -0.00006 -0.00010 -0.00016 2.30370 R8 2.09427 0.00002 0.00007 0.00001 0.00008 2.09434 A1 1.94134 0.00007 0.00017 0.00037 0.00053 1.94187 A2 1.94134 0.00007 0.00017 0.00037 0.00053 1.94187 A3 1.87159 -0.00000 0.00010 -0.00007 0.00004 1.87162 A4 1.90026 -0.00006 -0.00022 -0.00016 -0.00038 1.89988 A5 1.90430 -0.00004 -0.00011 -0.00027 -0.00037 1.90393 A6 1.90430 -0.00004 -0.00011 -0.00027 -0.00037 1.90393 A7 2.14579 0.00004 0.00016 0.00005 0.00021 2.14600 A8 2.07934 0.00003 0.00041 0.00008 0.00049 2.07983 A9 2.05806 -0.00007 -0.00057 -0.00013 -0.00070 2.05736 A10 2.19123 -0.00002 0.00033 -0.00047 -0.00014 2.19110 A11 1.95018 0.00000 -0.00022 0.00014 -0.00008 1.95010 A12 2.14177 0.00002 -0.00011 0.00033 0.00022 2.14199 D1 2.08084 -0.00001 0.00003 -0.00016 -0.00013 2.08071 D2 -1.06075 -0.00001 0.00003 -0.00016 -0.00013 -1.06088 D3 -2.08084 0.00001 -0.00003 0.00016 0.00013 -2.08071 D4 1.06075 0.00001 -0.00003 0.00016 0.00013 1.06088 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.450287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.453 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.0104 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2192 -DE/DX = -0.0001 ! ! R8 R(3,5) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.2307 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 111.2307 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 107.234 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.877 -DE/DX = -0.0001 ! ! A5 A(7,1,9) 109.1086 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.1086 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9446 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.1372 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.9182 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.5485 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.737 -DE/DX = 0.0 ! ! A12 A(4,3,5) 122.7145 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 119.2233 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -60.7767 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -119.2233 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 60.7767 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022597 0.000000 -0.001183 2 7 0 0.010339 0.000000 1.451436 3 6 0 1.170069 0.000000 2.166183 4 8 0 2.293915 0.000000 1.693628 5 1 0 0.979365 0.000000 3.257889 6 1 0 -0.860823 0.000000 1.963282 7 1 0 -0.530349 -0.891791 -0.386751 8 1 0 -0.530349 0.891791 -0.386751 9 1 0 1.011706 0.000000 -0.347915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452992 0.000000 3 C 2.473849 1.362291 0.000000 4 O 2.870299 2.296384 1.219155 0.000000 5 H 3.409616 2.049947 1.108238 2.043271 0.000000 6 H 2.135824 1.010400 2.041002 3.166242 2.249955 7 H 1.096251 2.113425 3.194399 3.619356 4.044494 8 H 1.096251 2.113425 3.194399 3.619356 4.044494 9 H 1.090874 2.059223 2.519081 2.410801 3.605949 6 7 8 9 6 H 0.000000 7 H 2.535184 0.000000 8 H 2.535184 1.783582 0.000000 9 H 2.974558 1.781778 1.781778 0.000000 Stoichiometry C2H5NO Framework group CS[SG(C2H3NO),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424294 0.515016 0.000000 2 7 0 0.000000 0.802373 0.000000 3 6 0 0.952314 -0.171759 0.000000 4 8 0 0.738508 -1.372020 0.000000 5 1 0 1.975346 0.254384 0.000000 6 1 0 0.307711 1.764778 0.000000 7 1 0 -1.912095 0.925534 0.891791 8 1 0 -1.912095 0.925534 -0.891791 9 1 0 -1.535053 -0.570221 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8975520 6.0807780 4.7992426 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11259 -14.36702 -10.28247 -10.22130 -1.02768 Alpha occ. eigenvalues -- -0.92248 -0.71745 -0.59419 -0.54346 -0.45626 Alpha occ. eigenvalues -- -0.45179 -0.41062 -0.39234 -0.37741 -0.25444 Alpha occ. eigenvalues -- -0.25170 Alpha virt. eigenvalues -- 0.03307 0.07588 0.12106 0.13531 0.16393 Alpha virt. eigenvalues -- 0.17394 0.20789 0.28371 0.35735 0.50762 Alpha virt. eigenvalues -- 0.51616 0.53153 0.61159 0.62543 0.68322 Alpha virt. eigenvalues -- 0.73482 0.75544 0.79034 0.84292 0.86345 Alpha virt. eigenvalues -- 0.86609 0.88595 0.92741 0.94425 1.01912 Alpha virt. eigenvalues -- 1.07590 1.17985 1.30030 1.34651 1.35636 Alpha virt. eigenvalues -- 1.46708 1.54933 1.57247 1.77166 1.82761 Alpha virt. eigenvalues -- 1.83296 1.87287 1.98912 2.04171 2.08658 Alpha virt. eigenvalues -- 2.24432 2.29789 2.30189 2.31196 2.44169 Alpha virt. eigenvalues -- 2.56555 2.66240 2.74132 2.92140 3.07431 Alpha virt. eigenvalues -- 3.81264 3.94180 4.15725 4.30161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964042 0.261246 -0.023810 -0.006456 0.006420 -0.030904 2 N 0.261246 7.050085 0.259282 -0.086859 -0.121856 0.296625 3 C -0.023810 0.259282 4.465805 0.586612 0.366517 -0.012769 4 O -0.006456 -0.086859 0.586612 7.995844 -0.054323 0.003222 5 H 0.006420 -0.121856 0.366517 -0.054323 0.696782 0.004281 6 H -0.030904 0.296625 -0.012769 0.003222 0.004281 0.413237 7 H 0.381938 -0.040968 0.001328 0.000432 -0.000144 -0.001002 8 H 0.381938 -0.040968 0.001328 0.000432 -0.000144 -0.001002 9 H 0.378017 -0.041997 -0.000831 0.020767 0.001183 0.004514 7 8 9 1 C 0.381938 0.381938 0.378017 2 N -0.040968 -0.040968 -0.041997 3 C 0.001328 0.001328 -0.000831 4 O 0.000432 0.000432 0.020767 5 H -0.000144 -0.000144 0.001183 6 H -0.001002 -0.001002 0.004514 7 H 0.563495 -0.040155 -0.024600 8 H -0.040155 0.563495 -0.024600 9 H -0.024600 -0.024600 0.481827 Mulliken charges: 1 1 C -0.312431 2 N -0.534591 3 C 0.356537 4 O -0.459671 5 H 0.101284 6 H 0.323799 7 H 0.159677 8 H 0.159677 9 H 0.205720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212642 2 N -0.210792 3 C 0.457821 4 O -0.459671 Electronic spatial extent (au): = 281.0569 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8096 Y= 3.7293 Z= -0.0000 Tot= 3.8162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7662 YY= -25.3914 ZZ= -24.5048 XY= 2.3408 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1213 YY= -1.5039 ZZ= -0.6173 XY= 2.3408 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9765 YYY= 10.0337 ZZZ= -0.0000 XYY= -2.0741 XXY= 1.9214 XXZ= 0.0000 XZZ= 0.0688 YZZ= -0.9837 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.0178 YYYY= -127.4322 ZZZZ= -28.4405 XXXY= 34.9468 XXXZ= -0.0000 YYYX= 41.7103 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -55.0112 XXZZ= -34.9215 YYZZ= -26.8329 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 9.9042 N-N= 1.211015160457D+02 E-N=-7.307007376623D+02 KE= 2.072643364059D+02 Symmetry A' KE= 1.981853570667D+02 Symmetry A" KE= 9.078979339210D+00 B after Tr= -0.009157 -0.000000 -0.008227 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,3,B4,4,A3,2,D2,0 H,2,B5,3,A4,4,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.45299249 B2=1.36229105 B3=1.21915501 B4=1.10823764 B5=1.01040026 B6=1.09625115 B7=1.09625115 B8=1.09087373 A1=122.9445692 A2=125.54851701 A3=122.71448027 A4=117.91818908 A5=111.23067552 A6=111.23067552 A7=107.23397666 D1=0. D2=180. D3=180. D4=119.22332603 D5=-119.22332603 D6=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C2H5N1O1\BESSELMAN\02-Oct-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H5ON N-methyl-fo rmamide Cs\\0,1\C,-0.0225971511,0.,-0.0011830528\N,0.010338698,0.,1.45 1436101\C,1.1700689485,0.,2.1661826619\O,2.2939153389,0.,1.6936276646\ H,0.9793649232,0.,3.2578889635\H,-0.8608229227,0.,1.9632819002\H,-0.53 03493545,-0.891791219,-0.3867510947\H,-0.5303493545,0.891791219,-0.386 7510947\H,1.0117056126,0.,-0.3479153519\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-209.2004262\RMSD=2.411e-09\RMSF=7.659e-05\Dipole=-1.5013528 ,0.,0.0119665\Quadrupole=-1.7345496,-0.4589678,2.1935174,0.,-0.9936939 ,0.\PG=CS [SG(C2H3N1O1),X(H2)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 52.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Oct 2 06:19:26 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/528093/Gau-10338.chk" ---------------------------- C2H5ON N-methyl-formamide Cs ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0225971511,0.,-0.0011830528 N,0,0.010338698,0.,1.451436101 C,0,1.1700689485,0.,2.1661826619 O,0,2.2939153389,0.,1.6936276646 H,0,0.9793649232,0.,3.2578889635 H,0,-0.8608229227,0.,1.9632819002 H,0,-0.5303493545,-0.891791219,-0.3867510947 H,0,-0.5303493545,0.891791219,-0.3867510947 H,0,1.0117056126,0.,-0.3479153519 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.453 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0963 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3623 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0104 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.2192 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.2307 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.2307 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 107.234 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.877 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.1086 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.1086 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9446 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.1372 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 117.9182 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.5485 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 111.737 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 122.7145 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 119.2233 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -60.7767 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -119.2233 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 60.7767 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022597 0.000000 -0.001183 2 7 0 0.010339 0.000000 1.451436 3 6 0 1.170069 0.000000 2.166183 4 8 0 2.293915 0.000000 1.693628 5 1 0 0.979365 0.000000 3.257889 6 1 0 -0.860823 0.000000 1.963282 7 1 0 -0.530349 -0.891791 -0.386751 8 1 0 -0.530349 0.891791 -0.386751 9 1 0 1.011706 0.000000 -0.347915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452992 0.000000 3 C 2.473849 1.362291 0.000000 4 O 2.870299 2.296384 1.219155 0.000000 5 H 3.409616 2.049947 1.108238 2.043271 0.000000 6 H 2.135824 1.010400 2.041002 3.166242 2.249955 7 H 1.096251 2.113425 3.194399 3.619356 4.044494 8 H 1.096251 2.113425 3.194399 3.619356 4.044494 9 H 1.090874 2.059223 2.519081 2.410801 3.605949 6 7 8 9 6 H 0.000000 7 H 2.535184 0.000000 8 H 2.535184 1.783582 0.000000 9 H 2.974558 1.781778 1.781778 0.000000 Stoichiometry C2H5NO Framework group CS[SG(C2H3NO),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424294 0.515016 0.000000 2 7 0 0.000000 0.802373 0.000000 3 6 0 0.952314 -0.171759 -0.000000 4 8 0 0.738508 -1.372020 -0.000000 5 1 0 1.975346 0.254384 0.000000 6 1 0 0.307711 1.764778 0.000000 7 1 0 -1.912095 0.925534 0.891791 8 1 0 -1.912095 0.925534 -0.891791 9 1 0 -1.535053 -0.570221 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8975520 6.0807780 4.7992426 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1015160457 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 4.85D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/528093/Gau-10338.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4734741. 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) = -209.200426207 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=4738575. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 3.20D-15 3.70D-09 XBig12= 3.38D+01 3.69D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.20D-15 3.70D-09 XBig12= 9.28D+00 9.23D-01. 27 vectors produced by pass 2 Test12= 3.20D-15 3.70D-09 XBig12= 6.06D-02 6.09D-02. 27 vectors produced by pass 3 Test12= 3.20D-15 3.70D-09 XBig12= 1.72D-04 3.42D-03. 27 vectors produced by pass 4 Test12= 3.20D-15 3.70D-09 XBig12= 1.37D-07 7.86D-05. 14 vectors produced by pass 5 Test12= 3.20D-15 3.70D-09 XBig12= 8.18D-11 1.85D-06. 3 vectors produced by pass 6 Test12= 3.20D-15 3.70D-09 XBig12= 5.69D-14 6.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 30.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11259 -14.36702 -10.28247 -10.22130 -1.02768 Alpha occ. eigenvalues -- -0.92248 -0.71745 -0.59419 -0.54346 -0.45626 Alpha occ. eigenvalues -- -0.45179 -0.41062 -0.39234 -0.37741 -0.25444 Alpha occ. eigenvalues -- -0.25170 Alpha virt. eigenvalues -- 0.03307 0.07588 0.12106 0.13531 0.16393 Alpha virt. eigenvalues -- 0.17394 0.20789 0.28371 0.35735 0.50762 Alpha virt. eigenvalues -- 0.51616 0.53153 0.61159 0.62543 0.68322 Alpha virt. eigenvalues -- 0.73482 0.75544 0.79034 0.84292 0.86345 Alpha virt. eigenvalues -- 0.86609 0.88595 0.92741 0.94425 1.01912 Alpha virt. eigenvalues -- 1.07590 1.17985 1.30030 1.34651 1.35636 Alpha virt. eigenvalues -- 1.46708 1.54933 1.57247 1.77166 1.82761 Alpha virt. eigenvalues -- 1.83296 1.87287 1.98912 2.04171 2.08658 Alpha virt. eigenvalues -- 2.24432 2.29789 2.30189 2.31196 2.44169 Alpha virt. eigenvalues -- 2.56555 2.66240 2.74132 2.92140 3.07431 Alpha virt. eigenvalues -- 3.81264 3.94180 4.15725 4.30161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964042 0.261246 -0.023810 -0.006456 0.006420 -0.030904 2 N 0.261246 7.050085 0.259282 -0.086859 -0.121856 0.296625 3 C -0.023810 0.259282 4.465805 0.586612 0.366517 -0.012769 4 O -0.006456 -0.086859 0.586612 7.995844 -0.054323 0.003222 5 H 0.006420 -0.121856 0.366517 -0.054323 0.696782 0.004281 6 H -0.030904 0.296625 -0.012769 0.003222 0.004281 0.413237 7 H 0.381938 -0.040968 0.001328 0.000432 -0.000144 -0.001002 8 H 0.381938 -0.040968 0.001328 0.000432 -0.000144 -0.001002 9 H 0.378017 -0.041997 -0.000831 0.020767 0.001183 0.004514 7 8 9 1 C 0.381938 0.381938 0.378017 2 N -0.040968 -0.040968 -0.041997 3 C 0.001328 0.001328 -0.000831 4 O 0.000432 0.000432 0.020767 5 H -0.000144 -0.000144 0.001183 6 H -0.001002 -0.001002 0.004514 7 H 0.563495 -0.040155 -0.024600 8 H -0.040155 0.563495 -0.024600 9 H -0.024600 -0.024600 0.481827 Mulliken charges: 1 1 C -0.312432 2 N -0.534591 3 C 0.356537 4 O -0.459671 5 H 0.101284 6 H 0.323799 7 H 0.159677 8 H 0.159677 9 H 0.205720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212642 2 N -0.210792 3 C 0.457821 4 O -0.459671 APT charges: 1 1 C 0.301846 2 N -0.672908 3 C 1.009223 4 O -0.726101 5 H -0.071790 6 H 0.172019 7 H -0.038003 8 H -0.038003 9 H 0.063716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.289557 2 N -0.500889 3 C 0.937434 4 O -0.726101 Electronic spatial extent (au): = 281.0569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8096 Y= 3.7293 Z= -0.0000 Tot= 3.8162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7662 YY= -25.3914 ZZ= -24.5048 XY= 2.3408 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1213 YY= -1.5039 ZZ= -0.6173 XY= 2.3408 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9765 YYY= 10.0337 ZZZ= -0.0000 XYY= -2.0741 XXY= 1.9214 XXZ= -0.0000 XZZ= 0.0688 YZZ= -0.9837 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.0178 YYYY= -127.4322 ZZZZ= -28.4405 XXXY= 34.9468 XXXZ= 0.0000 YYYX= 41.7103 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -55.0112 XXZZ= -34.9215 YYZZ= -26.8329 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 9.9042 N-N= 1.211015160457D+02 E-N=-7.307007390738D+02 KE= 2.072643369696D+02 Symmetry A' KE= 1.981853574874D+02 Symmetry A" KE= 9.078979482226D+00 Exact polarizability: 36.690 -3.741 36.068 0.000 0.000 19.819 Approx polarizability: 44.297 -5.125 60.590 0.000 0.000 26.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.8953 -0.0010 0.0006 0.0008 2.2543 8.1530 Low frequencies --- 75.7801 259.8006 299.0411 Diagonal vibrational polarizability: 7.0453288 4.1186534 37.4724353 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 -- 75.7780 259.8001 299.0411 Red. masses -- 1.1080 2.2086 3.8239 Frc consts -- 0.0037 0.0878 0.2015 IR Inten -- 0.1661 80.2523 13.3414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 -0.07 -0.18 0.26 -0.00 2 7 0.00 0.00 0.07 0.00 0.00 0.24 -0.10 -0.12 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.02 -0.06 -0.00 4 8 -0.00 0.00 -0.05 -0.00 0.00 0.08 0.28 -0.11 0.00 5 1 0.00 -0.00 0.00 -0.00 -0.00 -0.65 -0.10 0.15 -0.00 6 1 0.00 0.00 -0.03 0.00 0.00 -0.51 0.01 -0.15 -0.00 7 1 -0.12 0.49 -0.30 -0.18 -0.16 -0.10 -0.06 0.41 -0.00 8 1 0.12 -0.49 -0.30 0.18 0.16 -0.10 -0.06 0.41 0.00 9 1 0.00 -0.00 0.55 0.00 -0.00 -0.28 -0.54 0.29 0.00 4 5 6 A" A' A' Frequencies -- 535.8093 772.3601 968.2506 Red. masses -- 1.1678 3.5547 3.4650 Frc consts -- 0.1975 1.2494 1.9139 IR Inten -- 47.7361 0.3948 15.8347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.09 0.04 0.00 0.33 0.00 -0.00 2 7 0.00 -0.00 -0.01 -0.03 0.26 -0.00 -0.12 -0.18 0.00 3 6 0.00 0.00 -0.09 -0.26 -0.07 0.00 -0.23 0.08 -0.00 4 8 -0.00 0.00 0.06 0.14 -0.18 0.00 0.01 0.06 0.00 5 1 0.00 -0.00 -0.32 -0.27 -0.06 -0.00 -0.35 0.37 0.00 6 1 0.00 -0.00 0.94 0.23 0.17 0.00 -0.14 -0.18 0.00 7 1 -0.03 0.03 -0.06 -0.14 -0.28 0.02 0.44 0.20 -0.03 8 1 0.03 -0.03 -0.06 -0.14 -0.28 -0.02 0.44 0.20 0.03 9 1 0.00 -0.00 0.01 0.67 -0.03 -0.00 -0.06 0.05 0.00 7 8 9 A" A" A' Frequencies -- 1020.5023 1164.8322 1169.3727 Red. masses -- 1.6095 1.2724 1.5021 Frc consts -- 0.9876 1.0172 1.2102 IR Inten -- 1.0030 0.7195 23.5536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.14 -0.01 0.13 0.00 2 7 0.00 0.00 0.05 -0.00 -0.00 0.06 -0.03 -0.13 -0.00 3 6 0.00 -0.00 -0.22 0.00 0.00 0.03 0.03 0.00 -0.00 4 8 0.00 -0.00 0.06 -0.00 0.00 -0.01 -0.02 0.06 0.00 5 1 0.00 -0.00 0.96 -0.00 0.00 -0.17 -0.03 0.16 0.00 6 1 0.00 0.00 0.02 0.00 -0.00 0.01 0.38 -0.27 -0.00 7 1 0.12 0.00 0.04 0.63 0.04 0.19 -0.23 -0.31 0.08 8 1 -0.12 -0.00 0.04 -0.63 -0.04 0.19 -0.23 -0.31 -0.08 9 1 -0.00 -0.00 0.04 0.00 0.00 0.27 0.63 0.05 -0.00 10 11 12 A' A' A' Frequencies -- 1230.0844 1438.8693 1460.1676 Red. masses -- 2.1304 1.2033 1.1762 Frc consts -- 1.8993 1.4678 1.4776 IR Inten -- 83.4257 3.8556 19.2965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 0.00 0.00 -0.01 -0.00 -0.11 -0.03 0.00 2 7 0.18 -0.03 -0.00 0.04 0.03 0.00 -0.01 -0.01 -0.00 3 6 -0.17 0.04 0.00 0.07 -0.00 0.00 0.02 0.02 -0.00 4 8 0.02 0.06 -0.00 -0.05 -0.08 -0.00 -0.01 -0.03 0.00 5 1 -0.19 0.14 -0.00 -0.29 0.93 -0.00 -0.01 0.09 0.00 6 1 0.84 -0.24 -0.00 -0.04 0.06 -0.00 -0.08 0.02 0.00 7 1 0.06 0.09 -0.01 -0.07 -0.02 -0.03 0.38 0.32 0.09 8 1 0.06 0.09 0.01 -0.07 -0.02 0.03 0.38 0.32 -0.09 9 1 -0.24 -0.08 0.00 -0.10 0.01 0.00 0.67 -0.11 0.00 13 14 15 A' A" A' Frequencies -- 1517.3167 1529.1170 1574.3508 Red. masses -- 1.2393 1.0446 1.4992 Frc consts -- 1.6811 1.4390 2.1893 IR Inten -- 49.2169 7.2144 78.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.00 -0.00 0.00 -0.06 0.01 -0.01 0.00 2 7 -0.09 0.03 -0.00 0.00 -0.00 -0.01 -0.15 0.08 -0.00 3 6 0.05 -0.02 0.00 -0.00 -0.00 0.00 0.09 -0.02 -0.00 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 5 1 0.05 -0.00 0.00 0.00 -0.00 0.01 0.08 0.03 0.00 6 1 0.39 -0.13 0.00 -0.00 0.00 -0.01 0.64 -0.17 -0.00 7 1 -0.29 0.40 -0.38 -0.21 -0.43 0.05 0.36 -0.16 0.25 8 1 -0.29 0.40 0.38 0.21 0.43 0.05 0.36 -0.16 -0.25 9 1 0.16 -0.07 0.00 -0.00 0.00 0.73 -0.29 0.01 -0.00 16 17 18 A' A' A' Frequencies -- 1817.2452 2964.9079 3049.4367 Red. masses -- 7.3729 1.0861 1.0367 Frc consts -- 14.3454 5.6251 5.6800 IR Inten -- 300.7796 125.0258 45.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.05 -0.02 0.00 2 7 0.01 -0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.03 0.62 -0.00 -0.08 -0.03 0.00 -0.00 0.00 0.00 4 8 -0.06 -0.36 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 0.42 -0.36 0.00 0.93 0.36 -0.00 0.03 0.01 -0.00 6 1 0.25 -0.17 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 7 1 -0.14 -0.08 -0.05 0.01 -0.01 -0.02 -0.28 0.25 0.55 8 1 -0.14 -0.08 0.05 0.01 -0.01 0.02 -0.28 0.25 -0.55 9 1 -0.11 0.05 0.00 0.01 0.02 -0.00 -0.03 -0.32 0.00 19 20 21 A" A' A' Frequencies -- 3101.7407 3176.2847 3622.3824 Red. masses -- 1.1062 1.0984 1.0779 Frc consts -- 6.2702 6.5292 8.3332 IR Inten -- 35.3926 1.2227 17.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.01 -0.09 -0.00 0.00 -0.00 0.00 2 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.07 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.30 0.95 0.00 7 1 -0.31 0.28 0.57 -0.09 0.07 0.18 -0.00 -0.00 0.00 8 1 0.31 -0.28 0.57 -0.09 0.07 -0.18 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.02 0.10 0.94 -0.00 0.00 0.01 -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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 59.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 90.701670 296.794459 376.047085 X 0.764933 0.644110 0.000000 Y -0.644110 0.764933 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95493 0.29183 0.23033 Rotational constants (GHZ): 19.89755 6.08078 4.79924 Zero-point vibrational energy 195874.4 (Joules/Mol) 46.81512 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.03 373.79 430.25 770.91 1111.25 (Kelvin) 1393.10 1468.28 1675.93 1682.47 1769.82 2070.21 2100.86 2183.08 2200.06 2265.14 2614.61 4265.84 4387.46 4462.71 4569.97 5211.80 Zero-point correction= 0.074605 (Hartree/Particle) Thermal correction to Energy= 0.079554 Thermal correction to Enthalpy= 0.080498 Thermal correction to Gibbs Free Energy= 0.047120 Sum of electronic and zero-point Energies= -209.125822 Sum of electronic and thermal Energies= -209.120872 Sum of electronic and thermal Enthalpies= -209.119928 Sum of electronic and thermal Free Energies= -209.153307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.921 15.025 70.251 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.147 Rotational 0.889 2.981 23.830 Vibrational 48.143 9.063 8.274 Vibration 1 0.599 1.965 3.997 Vibration 2 0.668 1.746 1.663 Vibration 3 0.692 1.675 1.422 Vibration 4 0.891 1.171 0.574 Q Log10(Q) Ln(Q) Total Bot 0.212103D-21 -21.673452 -49.904969 Total V=0 0.438801D+13 12.642267 29.109896 Vib (Bot) 0.330296D-33 -33.481096 -77.093073 Vib (Bot) 1 0.271945D+01 0.434481 1.000430 Vib (Bot) 2 0.747692D+00 -0.126277 -0.290764 Vib (Bot) 3 0.636297D+00 -0.196340 -0.452090 Vib (Bot) 4 0.296863D+00 -0.527444 -1.214485 Vib (V=0) 0.683319D+01 0.834624 1.921792 Vib (V=0) 1 0.326503D+01 0.513888 1.183270 Vib (V=0) 2 0.139947D+01 0.145963 0.336093 Vib (V=0) 3 0.130924D+01 0.117020 0.269449 Vib (V=0) 4 0.108149D+01 0.034021 0.078337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178296D+08 7.251142 16.696370 Rotational 0.360166D+05 4.556502 10.491734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001046 -0.000000000 0.000209982 2 7 -0.000083080 0.000000000 -0.000219768 3 6 0.000181649 -0.000000000 0.000068748 4 8 -0.000096299 0.000000000 0.000018200 5 1 -0.000012228 -0.000000000 0.000014122 6 1 0.000041005 -0.000000000 0.000038099 7 1 -0.000001110 -0.000006534 -0.000060496 8 1 -0.000001110 0.000006534 -0.000060496 9 1 -0.000027782 -0.000000000 -0.000008392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219768 RMS 0.000076583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114621 RMS 0.000042516 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 --- 0.00044 0.00261 0.01862 0.06290 0.06602 Eigenvalues --- 0.08721 0.11805 0.13114 0.14936 0.17172 Eigenvalues --- 0.18152 0.19813 0.25731 0.32004 0.33292 Eigenvalues --- 0.33721 0.35436 0.38090 0.46191 0.46945 Eigenvalues --- 0.85433 Angle between quadratic step and forces= 29.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026731 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.57D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74576 -0.00008 0.00000 -0.00047 -0.00047 2.74529 R2 2.07161 0.00003 0.00000 0.00011 0.00011 2.07173 R3 2.07161 0.00003 0.00000 0.00011 0.00011 2.07173 R4 2.06145 -0.00002 0.00000 -0.00003 -0.00003 2.06142 R5 2.57436 0.00011 0.00000 0.00035 0.00035 2.57471 R6 1.90938 -0.00002 0.00000 -0.00003 -0.00003 1.90935 R7 2.30387 -0.00010 0.00000 -0.00017 -0.00017 2.30370 R8 2.09427 0.00002 0.00000 0.00005 0.00005 2.09432 A1 1.94134 0.00007 0.00000 0.00052 0.00052 1.94186 A2 1.94134 0.00007 0.00000 0.00052 0.00052 1.94186 A3 1.87159 -0.00000 0.00000 0.00004 0.00004 1.87163 A4 1.90026 -0.00006 0.00000 -0.00035 -0.00035 1.89991 A5 1.90430 -0.00004 0.00000 -0.00038 -0.00038 1.90392 A6 1.90430 -0.00004 0.00000 -0.00038 -0.00038 1.90392 A7 2.14579 0.00004 0.00000 0.00018 0.00018 2.14597 A8 2.07934 0.00003 0.00000 0.00039 0.00039 2.07973 A9 2.05806 -0.00007 0.00000 -0.00058 -0.00058 2.05748 A10 2.19123 -0.00002 0.00000 -0.00005 -0.00005 2.19118 A11 1.95018 0.00000 0.00000 -0.00014 -0.00014 1.95004 A12 2.14177 0.00002 0.00000 0.00019 0.00019 2.14196 D1 2.08084 -0.00001 0.00000 -0.00014 -0.00014 2.08070 D2 -1.06075 -0.00001 0.00000 -0.00014 -0.00014 -1.06089 D3 -2.08084 0.00001 0.00000 0.00014 0.00014 -2.08070 D4 1.06075 0.00001 0.00000 0.00014 0.00014 1.06089 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.437269D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.453 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.0104 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2192 -DE/DX = -0.0001 ! ! R8 R(3,5) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.2307 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 111.2307 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 107.234 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.877 -DE/DX = -0.0001 ! ! A5 A(7,1,9) 109.1086 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.1086 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9446 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.1372 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.9182 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 125.5485 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.737 -DE/DX = 0.0 ! ! A12 A(4,3,5) 122.7145 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 119.2233 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -60.7767 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -119.2233 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 60.7767 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150140D+01 0.381618D+01 0.127294D+02 x -0.150135D+01 -0.381606D+01 -0.127290D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119665D-01 0.304159D-01 0.101457D+00 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 0.308591D+02 0.457285D+01 0.508798D+01 aniso 0.177908D+02 0.263633D+01 0.293331D+01 xx 0.377034D+02 0.558707D+01 0.621646D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.198190D+02 0.293687D+01 0.326771D+01 zx 0.351259D+01 0.520513D+00 0.579148D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.350548D+02 0.519459D+01 0.577976D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00257592 -0.00000000 0.04268325 7 2.74288532 0.00000000 0.00232425 6 4.11098505 0.00000000 -2.17841347 8 3.23494080 0.00000000 -4.30922533 1 6.17107313 0.00000000 -1.80160370 1 3.69698189 0.00000000 1.65623805 1 -0.73881834 -1.68524116 0.99635811 1 -0.73881834 1.68524116 0.99635811 1 -0.64220595 -0.00000000 -1.91702596 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150140D+01 0.381618D+01 0.127294D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.150140D+01 0.381618D+01 0.127294D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.308591D+02 0.457285D+01 0.508798D+01 aniso 0.177908D+02 0.263633D+01 0.293331D+01 xx 0.351110D+02 0.520291D+01 0.578902D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.198190D+02 0.293687D+01 0.326771D+01 zx -0.353326D+01 -0.523575D+00 -0.582555D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.376473D+02 0.557875D+01 0.620720D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C2H5N1O1\BESSELMAN\02-Oct-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C2H5ON N-methyl-formamide Cs\\0,1\C,-0.0225971511,0.,-0.00118305 28\N,0.010338698,0.,1.451436101\C,1.1700689485,0.,2.1661826619\O,2.293 9153389,0.,1.6936276646\H,0.9793649232,0.,3.2578889635\H,-0.8608229227 ,0.,1.9632819002\H,-0.5303493545,-0.891791219,-0.3867510947\H,-0.53034 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SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 13.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 13.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Oct 2 06:20:40 2020.