Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/543347/Gau-17852.inp" -scrdir="/scratch/webmo-13362/543347/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17853. 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 15-Nov-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ------------------------ C3H7ON N-methylacetamide ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 O 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.52 B3 1.52 B4 1.09 B5 1.09 B6 1.09 B7 1.07 B8 1.275 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 D1 -180. D2 180. D3 -60. D4 60. D5 0. D6 180. D7 -180. D8 -60. D9 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,9) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.52 estimate D2E/DX2 ! ! R8 R(3,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.09 estimate D2E/DX2 ! ! R10 R(4,6) 1.09 estimate D2E/DX2 ! ! R11 R(4,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A18 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 120.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 120.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) -120.0 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= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 7 0 1.316359 0.000000 2.300000 4 6 0 1.316359 0.000000 3.820000 5 1 0 2.344020 -0.000000 4.183333 6 1 0 0.802528 0.889981 4.183333 7 1 0 0.802528 -0.889981 4.183333 8 1 0 2.243006 -0.000000 1.765000 9 8 0 -1.104182 0.000000 2.177500 10 1 0 -1.027662 0.000000 -0.363333 11 1 0 0.513831 0.889981 -0.363333 12 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.650057 1.520000 0.000000 4 C 4.040446 2.632717 1.520000 0.000000 5 H 4.795280 3.532937 2.145468 1.090000 0.000000 6 H 4.351597 2.902297 2.145468 1.090000 1.779963 7 H 4.351597 2.902297 2.145468 1.090000 1.779963 8 H 2.854172 2.254263 1.070000 2.254263 2.420442 9 O 2.441460 1.275000 2.423639 2.925205 3.989169 10 H 1.090000 2.163046 3.547926 4.795280 5.660426 11 H 1.090000 2.163046 2.920524 4.351597 4.981349 12 H 1.090000 2.163046 2.920524 4.351597 4.981349 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 2.952182 2.952182 0.000000 9 O 2.907056 2.907056 3.372510 0.000000 10 H 4.981349 4.981349 3.902188 2.541985 0.000000 11 H 4.555823 4.891195 2.883039 3.140998 1.779963 12 H 4.891195 4.555823 2.883039 3.140998 1.779963 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 0.361782 1.972625 0.000000 2 6 0 0.361782 0.432625 0.000000 3 7 0 -0.954577 -0.327375 0.000000 4 6 0 -0.954577 -1.847375 -0.000000 5 1 0 -1.982238 -2.210708 -0.000000 6 1 0 -0.440746 -2.210708 -0.889981 7 1 0 -0.440746 -2.210708 0.889981 8 1 0 -1.881224 0.207625 0.000000 9 8 0 1.465965 -0.204875 -0.000000 10 1 0 1.389444 2.335958 0.000000 11 1 0 -0.152049 2.335958 -0.889981 12 1 0 -0.152049 2.335958 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5828556 3.4154364 2.6007458 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 171.9710698017 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 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= 89 RedAO= T EigKep= 4.85D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 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') (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=19002851. 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) = -248.496002356 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0121 ********************************************************************** 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') (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 -- -19.11654 -14.35970 -10.30070 -10.21799 -10.19780 Alpha occ. eigenvalues -- -0.99379 -0.86609 -0.74182 -0.67513 -0.55058 Alpha occ. eigenvalues -- -0.48383 -0.44765 -0.44339 -0.42222 -0.40610 Alpha occ. eigenvalues -- -0.39434 -0.37917 -0.33705 -0.24447 -0.23656 Alpha virt. eigenvalues -- 0.00978 0.06259 0.11688 0.12415 0.13639 Alpha virt. eigenvalues -- 0.16322 0.16491 0.18956 0.19161 0.20629 Alpha virt. eigenvalues -- 0.28798 0.32641 0.50992 0.53233 0.54194 Alpha virt. eigenvalues -- 0.54335 0.56640 0.59380 0.64852 0.65005 Alpha virt. eigenvalues -- 0.72064 0.78242 0.79791 0.81182 0.85439 Alpha virt. eigenvalues -- 0.85937 0.87684 0.88646 0.90347 0.94441 Alpha virt. eigenvalues -- 0.94656 0.97654 1.03942 1.07134 1.11100 Alpha virt. eigenvalues -- 1.24376 1.34304 1.38168 1.40906 1.42976 Alpha virt. eigenvalues -- 1.49546 1.61610 1.68510 1.77894 1.82289 Alpha virt. eigenvalues -- 1.87128 1.90428 1.91590 1.94843 1.98141 Alpha virt. eigenvalues -- 2.10063 2.10710 2.12034 2.16026 2.28022 Alpha virt. eigenvalues -- 2.30644 2.36869 2.37299 2.47532 2.55944 Alpha virt. eigenvalues -- 2.59666 2.73423 2.91015 2.96054 3.81464 Alpha virt. eigenvalues -- 3.94836 4.13264 4.26074 4.41137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286968 0.332984 -0.094434 0.003994 -0.000047 0.000078 2 C 0.332984 4.409462 0.238348 -0.017305 0.003561 -0.002640 3 N -0.094434 0.238348 7.112245 0.264365 -0.025961 -0.041820 4 C 0.003994 -0.017305 0.264365 4.907471 0.368337 0.385436 5 H -0.000047 0.003561 -0.025961 0.368337 0.568614 -0.030745 6 H 0.000078 -0.002640 -0.041820 0.385436 -0.030745 0.544634 7 H 0.000078 -0.002640 -0.041820 0.385436 -0.030745 -0.038097 8 H 0.002938 -0.013163 0.290392 -0.030262 -0.003002 0.002569 9 O -0.073328 0.549706 -0.081097 0.009753 0.000379 0.003195 10 H 0.361621 -0.019679 0.003344 -0.000093 0.000001 0.000001 11 H 0.352229 -0.022972 0.003206 -0.000093 -0.000004 -0.000012 12 H 0.352229 -0.022972 0.003206 -0.000093 -0.000004 0.000001 7 8 9 10 11 12 1 C 0.000078 0.002938 -0.073328 0.361621 0.352229 0.352229 2 C -0.002640 -0.013163 0.549706 -0.019679 -0.022972 -0.022972 3 N -0.041820 0.290392 -0.081097 0.003344 0.003206 0.003206 4 C 0.385436 -0.030262 0.009753 -0.000093 -0.000093 -0.000093 5 H -0.030745 -0.003002 0.000379 0.000001 -0.000004 -0.000004 6 H -0.038097 0.002569 0.003195 0.000001 -0.000012 0.000001 7 H 0.544634 0.002569 0.003195 0.000001 0.000001 -0.000012 8 H 0.002569 0.430911 0.002271 -0.000158 0.000161 0.000161 9 O 0.003195 0.002271 8.071987 0.004850 0.001339 0.001339 10 H 0.000001 -0.000158 0.004850 0.498709 -0.022291 -0.022291 11 H 0.000001 0.000161 0.001339 -0.022291 0.542913 -0.026226 12 H -0.000012 0.000161 0.001339 -0.022291 -0.026226 0.542913 Mulliken charges: 1 1 C -0.525312 2 C 0.567308 3 N -0.629973 4 C -0.276944 5 H 0.149618 6 H 0.177400 7 H 0.177400 8 H 0.314612 9 O -0.493589 10 H 0.195985 11 H 0.171748 12 H 0.171748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014170 2 C 0.567308 3 N -0.315361 4 C 0.227473 9 O -0.493589 Electronic spatial extent (au): = 496.9912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3824 Y= 1.1177 Z= 0.0000 Tot= 3.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6952 YY= -25.9038 ZZ= -31.0337 XY= 2.0210 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1510 YY= 3.6405 ZZ= -1.4895 XY= 2.0210 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8526 YYY= -2.6549 ZZZ= 0.0000 XYY= -0.4229 XXY= 1.5407 XXZ= 0.0000 XZZ= 1.9124 YZZ= 0.0459 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.3518 YYYY= -385.3730 ZZZZ= -41.6361 XXXY= -52.9259 XXXZ= -0.0000 YYYX= -50.1584 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -92.6414 XXZZ= -42.9575 YYZZ= -69.2763 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -21.4630 N-N= 1.719710698017D+02 E-N=-9.229222130335D+02 KE= 2.455268726545D+02 Symmetry A' KE= 2.345331134991D+02 Symmetry A" KE= 1.099375915536D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010825743 -0.000000000 0.019974405 2 6 -0.013763771 0.000000001 0.067607387 3 7 -0.031848463 0.000000000 -0.035785021 4 6 -0.003198945 -0.000000000 -0.036883472 5 1 0.002139795 -0.000000000 -0.002947260 6 1 -0.001686051 0.001169641 0.001354579 7 1 -0.001686051 -0.001169640 0.001354579 8 1 -0.039437249 0.000000001 0.021538979 9 8 0.073208607 -0.000000001 -0.032530721 10 1 -0.000604505 0.000000000 0.003866017 11 1 0.003025445 0.001599866 -0.003774736 12 1 0.003025445 -0.001599866 -0.003774736 ------------------------------------------------------------------- Cartesian Forces: Max 0.073208607 RMS 0.022029937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091258199 RMS 0.020651770 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.07239 0.07239 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.25000 0.25000 0.28519 Eigenvalues --- 0.30367 0.30367 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 0.74643 RFO step: Lambda=-4.46232702D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.08938495 RMS(Int)= 0.00484429 Iteration 2 RMS(Cart)= 0.00709378 RMS(Int)= 0.00005326 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00005317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005317 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01629 0.00000 -0.04358 -0.04358 2.86660 R2 2.05980 -0.00072 0.00000 -0.00162 -0.00162 2.05819 R3 2.05980 0.00399 0.00000 0.00897 0.00897 2.06877 R4 2.05980 0.00399 0.00000 0.00897 0.00897 2.06877 R5 2.87238 -0.09126 0.00000 -0.23116 -0.23116 2.64122 R6 2.40940 -0.07967 0.00000 -0.08885 -0.08885 2.32055 R7 2.87238 -0.03712 0.00000 -0.09403 -0.09403 2.77835 R8 2.02201 -0.04492 0.00000 -0.09506 -0.09506 1.92695 R9 2.05980 0.00103 0.00000 0.00232 0.00232 2.06213 R10 2.05980 0.00220 0.00000 0.00495 0.00495 2.06475 R11 2.05980 0.00220 0.00000 0.00495 0.00495 2.06475 A1 1.91063 -0.00676 0.00000 -0.02960 -0.02948 1.88115 A2 1.91063 0.00407 0.00000 0.01777 0.01774 1.92838 A3 1.91063 0.00407 0.00000 0.01777 0.01774 1.92838 A4 1.91063 0.00116 0.00000 0.00455 0.00467 1.91530 A5 1.91063 0.00116 0.00000 0.00455 0.00467 1.91530 A6 1.91063 -0.00371 0.00000 -0.01506 -0.01522 1.89541 A7 2.09440 -0.01741 0.00000 -0.05212 -0.05212 2.04227 A8 2.09440 0.01886 0.00000 0.05648 0.05648 2.15087 A9 2.09440 -0.00145 0.00000 -0.00436 -0.00436 2.09004 A10 2.09440 -0.00277 0.00000 -0.00923 -0.00923 2.08516 A11 2.09440 0.00031 0.00000 -0.00003 -0.00003 2.09437 A12 2.09440 0.00246 0.00000 0.00926 0.00926 2.10365 A13 1.91063 -0.00550 0.00000 -0.02437 -0.02435 1.88629 A14 1.91063 0.00163 0.00000 0.00735 0.00734 1.91798 A15 1.91063 0.00163 0.00000 0.00735 0.00734 1.91798 A16 1.91063 0.00169 0.00000 0.00664 0.00666 1.91729 A17 1.91063 0.00169 0.00000 0.00664 0.00666 1.91729 A18 1.91063 -0.00114 0.00000 -0.00363 -0.00366 1.90697 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04720 -0.00022 0.00000 -0.00167 -0.00178 -1.04898 D4 2.09440 -0.00022 0.00000 -0.00167 -0.00178 2.09262 D5 1.04720 0.00022 0.00000 0.00167 0.00178 1.04898 D6 -2.09440 0.00022 0.00000 0.00167 0.00178 -2.09262 D7 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.04720 -0.00030 0.00000 -0.00228 -0.00231 -1.04950 D13 1.04720 0.00030 0.00000 0.00228 0.00231 1.04950 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09440 -0.00030 0.00000 -0.00228 -0.00231 2.09209 D16 -2.09440 0.00030 0.00000 0.00228 0.00231 -2.09209 Item Value Threshold Converged? Maximum Force 0.091258 0.000450 NO RMS Force 0.020652 0.000300 NO Maximum Displacement 0.251549 0.001800 NO RMS Displacement 0.095847 0.001200 NO Predicted change in Energy=-2.401109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053966 -0.000000 0.080696 2 6 0 0.017845 0.000000 1.597206 3 7 0 1.247561 -0.000000 2.261505 4 6 0 1.275604 -0.000000 3.731479 5 1 0 2.319246 -0.000000 4.050219 6 1 0 0.771129 0.890961 4.112931 7 1 0 0.771129 -0.890961 4.112931 8 1 0 2.115846 -0.000000 1.726844 9 8 0 -1.025002 0.000000 2.245599 10 1 0 -0.974932 0.000000 -0.276525 11 1 0 0.574113 0.889018 -0.290193 12 1 0 0.574113 -0.889018 -0.290193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516941 0.000000 3 N 2.486081 1.397674 0.000000 4 C 3.849756 2.477313 1.470242 0.000000 5 H 4.570406 3.363587 2.085188 1.091230 0.000000 6 H 4.191308 2.773107 2.109165 1.092617 1.787291 7 H 4.191308 2.773107 2.109165 1.092617 1.787291 8 H 2.638400 2.102002 1.019696 2.173607 2.332261 9 O 2.418880 1.227983 2.272618 2.738728 3.800085 10 H 1.089145 2.120489 3.373584 4.596631 5.438044 11 H 1.094744 2.159181 2.784789 4.178073 4.761830 12 H 1.094744 2.159181 2.784789 4.178073 4.761830 6 7 8 9 10 6 H 0.000000 7 H 1.781922 0.000000 8 H 2.880188 2.880188 0.000000 9 O 2.739859 2.739859 3.183399 0.000000 10 H 4.807272 4.807272 3.683259 2.522621 0.000000 11 H 4.407530 4.753383 2.689932 3.126942 1.786079 12 H 4.753383 4.407530 2.689932 3.126942 1.786079 11 12 11 H 0.000000 12 H 1.778037 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 -1.045088 1.622749 -0.000000 2 6 0 -0.000000 0.523249 -0.000000 3 7 0 -0.465167 -0.794747 0.000000 4 6 0 0.501126 -1.902850 0.000000 5 1 0 -0.058196 -2.839835 0.000000 6 1 0 1.131090 -1.846761 -0.890961 7 1 0 1.131090 -1.846761 0.890961 8 1 0 -1.467597 -0.981601 0.000000 9 8 0 1.208153 0.743042 -0.000000 10 1 0 -0.522530 2.578349 -0.000000 11 1 0 -1.679572 1.548310 -0.889018 12 1 0 -1.679572 1.548310 0.889018 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0653337 3.8077040 2.8625423 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.8728372111 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 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= 89 RedAO= T EigKep= 3.86D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/543347/Gau-17853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.934003 -0.000000 -0.000000 -0.357266 Ang= -41.86 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=19002851. 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) = -248.521115453 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0099 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 0.002355346 -0.000000000 0.003656254 2 6 0.011768834 -0.000000000 0.021947954 3 7 -0.012826341 0.000000000 -0.011691695 4 6 0.002881489 -0.000000000 -0.014702876 5 1 0.000408976 0.000000000 0.001472604 6 1 -0.000698263 -0.000189459 0.002217665 7 1 -0.000698263 0.000189459 0.002217665 8 1 -0.007288117 0.000000000 0.005835214 9 8 0.003467954 -0.000000000 -0.005760070 10 1 -0.000264691 -0.000000000 -0.001491582 11 1 0.000446538 0.000098613 -0.001850567 12 1 0.000446538 -0.000098613 -0.001850567 ------------------------------------------------------------------- Cartesian Forces: Max 0.021947954 RMS 0.006055243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022994433 RMS 0.004492642 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.51D-02 DEPred=-2.40D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0016D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.07082 0.07182 0.07351 0.07369 0.15841 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16170 0.21871 0.24015 0.25303 0.28214 Eigenvalues --- 0.30349 0.31091 0.34796 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34835 0.37376 0.77835 RFO step: Lambda=-1.41125976D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18393. Iteration 1 RMS(Cart)= 0.03142039 RMS(Int)= 0.00045160 Iteration 2 RMS(Cart)= 0.00058750 RMS(Int)= 0.00004811 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004811 ClnCor: largest displacement from symmetrization is 6.05D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86660 0.00161 -0.00801 0.01899 0.01097 2.87758 R2 2.05819 0.00074 -0.00030 0.00293 0.00263 2.06082 R3 2.06877 0.00092 0.00165 0.00075 0.00240 2.07117 R4 2.06877 0.00092 0.00165 0.00075 0.00240 2.07117 R5 2.64122 -0.02299 -0.04252 -0.02527 -0.06779 2.57343 R6 2.32055 -0.00599 -0.01634 0.00956 -0.00678 2.31377 R7 2.77835 -0.00876 -0.01729 -0.00797 -0.02526 2.75309 R8 1.92695 -0.00927 -0.01748 -0.00489 -0.02237 1.90457 R9 2.06213 0.00082 0.00043 0.00217 0.00260 2.06472 R10 2.06475 0.00094 0.00091 0.00189 0.00280 2.06755 R11 2.06475 0.00094 0.00091 0.00189 0.00280 2.06755 A1 1.88115 0.00130 -0.00542 0.02131 0.01582 1.89697 A2 1.92838 0.00172 0.00326 0.00557 0.00877 1.93714 A3 1.92838 0.00172 0.00326 0.00557 0.00877 1.93714 A4 1.91530 -0.00141 0.00086 -0.01119 -0.01039 1.90491 A5 1.91530 -0.00141 0.00086 -0.01119 -0.01039 1.90491 A6 1.89541 -0.00194 -0.00280 -0.01020 -0.01305 1.88236 A7 2.04227 -0.00780 -0.00959 -0.02115 -0.03074 2.01154 A8 2.15087 0.00035 0.01039 -0.01524 -0.00485 2.14602 A9 2.09004 0.00745 -0.00080 0.03639 0.03559 2.12563 A10 2.08516 0.00346 -0.00170 0.02141 0.01971 2.10487 A11 2.09437 -0.00062 -0.00000 -0.00088 -0.00088 2.09349 A12 2.10365 -0.00283 0.00170 -0.02053 -0.01883 2.08483 A13 1.88629 0.00123 -0.00448 0.01993 0.01531 1.90160 A14 1.91798 0.00213 0.00135 0.01195 0.01320 1.93118 A15 1.91798 0.00213 0.00135 0.01195 0.01320 1.93118 A16 1.91729 -0.00143 0.00122 -0.01107 -0.00998 1.90731 A17 1.91729 -0.00143 0.00122 -0.01107 -0.00998 1.90731 A18 1.90697 -0.00259 -0.00067 -0.02123 -0.02195 1.88502 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04898 0.00009 -0.00033 0.00276 0.00243 -1.04654 D4 2.09262 0.00009 -0.00033 0.00276 0.00243 2.09505 D5 1.04898 -0.00009 0.00033 -0.00276 -0.00243 1.04654 D6 -2.09262 -0.00009 0.00033 -0.00276 -0.00243 -2.09505 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.04950 0.00026 -0.00042 0.00559 0.00520 -1.04430 D13 1.04950 -0.00026 0.00042 -0.00559 -0.00520 1.04430 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09209 0.00026 -0.00042 0.00559 0.00520 2.09729 D16 -2.09209 -0.00026 0.00042 -0.00559 -0.00520 -2.09729 Item Value Threshold Converged? Maximum Force 0.022994 0.000450 NO RMS Force 0.004493 0.000300 NO Maximum Displacement 0.105471 0.001800 NO RMS Displacement 0.031648 0.001200 NO Predicted change in Energy=-1.724088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068711 -0.000000 0.099741 2 6 0 0.002935 0.000000 1.621067 3 7 0 1.208353 -0.000000 2.254685 4 6 0 1.281351 -0.000000 3.709729 5 1 0 2.331200 -0.000000 4.012385 6 1 0 0.786856 0.885164 4.120837 7 1 0 0.786856 -0.885164 4.120837 8 1 0 2.060032 -0.000000 1.715781 9 8 0 -1.052235 0.000000 2.242163 10 1 0 -0.948269 0.000000 -0.293990 11 1 0 0.597413 0.885857 -0.270368 12 1 0 0.597413 -0.885857 -0.270368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522748 0.000000 3 N 2.437739 1.361802 0.000000 4 C 3.808216 2.448848 1.456874 0.000000 5 H 4.519695 3.337547 2.085736 1.092604 0.000000 6 H 4.179529 2.765303 2.108008 1.094098 1.783333 7 H 4.179529 2.765303 2.108008 1.094098 1.783333 8 H 2.564556 2.059277 1.007856 2.140601 2.312557 9 O 2.417953 1.224396 2.260623 2.756696 3.818549 10 H 1.090538 2.138278 3.338677 4.582682 5.412927 11 H 1.096015 2.171560 2.744793 4.134452 4.704544 12 H 1.096015 2.171560 2.744793 4.134452 4.704544 6 7 8 9 10 6 H 0.000000 7 H 1.770328 0.000000 8 H 2.861606 2.861606 0.000000 9 O 2.774020 2.774020 3.156468 0.000000 10 H 4.825441 4.825441 3.617881 2.538284 0.000000 11 H 4.395290 4.738680 2.620838 3.133512 1.781694 12 H 4.738680 4.395290 2.620838 3.133512 1.781694 11 12 11 H 0.000000 12 H 1.771714 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 -1.109932 1.552511 0.000000 2 6 0 -0.000000 0.510009 -0.000000 3 7 0 -0.419759 -0.785486 0.000000 4 6 0 0.544577 -1.877519 0.000000 5 1 0 0.004896 -2.827534 0.000000 6 1 0 1.185591 -1.826175 -0.885164 7 1 0 1.185591 -1.826175 0.885164 8 1 0 -1.405610 -0.994943 0.000000 9 8 0 1.188866 0.802829 -0.000000 10 1 0 -0.657397 2.544724 -0.000000 11 1 0 -1.746776 1.447935 -0.885857 12 1 0 -1.746776 1.447935 0.885857 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9877524 3.8820904 2.8968198 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.9309145807 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 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= 89 RedAO= T EigKep= 3.79D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/543347/Gau-17853.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999826 -0.000000 0.000000 -0.018658 Ang= -2.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') 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=19002851. 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) = -248.522548746 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000269162 -0.000000000 -0.000225426 2 6 -0.002790146 0.000000000 -0.002442017 3 7 0.002000795 -0.000000000 0.004505988 4 6 0.001073288 -0.000000000 -0.002473739 5 1 -0.000070433 0.000000000 -0.000052628 6 1 -0.000204882 0.000330121 0.000594957 7 1 -0.000204882 -0.000330121 0.000594957 8 1 0.000795492 -0.000000000 -0.000416777 9 8 -0.001179569 0.000000000 0.000881998 10 1 0.000047932 -0.000000000 0.000026415 11 1 0.000131622 0.000206278 -0.000496864 12 1 0.000131622 -0.000206278 -0.000496864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505988 RMS 0.001179218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281003 RMS 0.000841974 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-03 DEPred=-1.72D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1617D-01 Trust test= 8.31D-01 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.06984 0.07047 0.07184 0.07196 0.15269 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16124 0.21003 0.24541 0.25301 0.28219 Eigenvalues --- 0.30356 0.34707 0.34806 0.34813 0.34813 Eigenvalues --- 0.34813 0.34830 0.35945 0.44009 0.79844 RFO step: Lambda=-8.16275319D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05138. Iteration 1 RMS(Cart)= 0.00654491 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000397 ClnCor: largest displacement from symmetrization is 8.73D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87758 0.00122 -0.00056 0.00410 0.00354 2.88111 R2 2.06082 -0.00005 -0.00014 -0.00000 -0.00014 2.06068 R3 2.07117 0.00040 -0.00012 0.00133 0.00121 2.07237 R4 2.07117 0.00040 -0.00012 0.00133 0.00121 2.07237 R5 2.57343 0.00428 0.00348 0.00595 0.00943 2.58287 R6 2.31377 0.00146 0.00035 0.00063 0.00098 2.31475 R7 2.75309 -0.00131 0.00130 -0.00683 -0.00553 2.74756 R8 1.90457 0.00090 0.00115 -0.00025 0.00090 1.90547 R9 2.06472 -0.00008 -0.00013 -0.00003 -0.00017 2.06456 R10 2.06755 0.00058 -0.00014 0.00180 0.00166 2.06920 R11 2.06755 0.00058 -0.00014 0.00180 0.00166 2.06920 A1 1.89697 -0.00022 -0.00081 -0.00123 -0.00203 1.89494 A2 1.93714 0.00049 -0.00045 0.00402 0.00357 1.94071 A3 1.93714 0.00049 -0.00045 0.00402 0.00357 1.94071 A4 1.90491 -0.00020 0.00053 -0.00216 -0.00162 1.90329 A5 1.90491 -0.00020 0.00053 -0.00216 -0.00162 1.90329 A6 1.88236 -0.00039 0.00067 -0.00266 -0.00200 1.88036 A7 2.01154 -0.00034 0.00158 -0.00397 -0.00240 2.00914 A8 2.14602 0.00036 0.00025 0.00185 0.00210 2.14811 A9 2.12563 -0.00002 -0.00183 0.00213 0.00030 2.12593 A10 2.10487 0.00174 -0.00101 0.00851 0.00749 2.11237 A11 2.09349 -0.00080 0.00005 -0.00334 -0.00330 2.09019 A12 2.08483 -0.00094 0.00097 -0.00516 -0.00420 2.08063 A13 1.90160 -0.00025 -0.00079 -0.00124 -0.00202 1.89958 A14 1.93118 0.00052 -0.00068 0.00420 0.00352 1.93470 A15 1.93118 0.00052 -0.00068 0.00420 0.00352 1.93470 A16 1.90731 -0.00018 0.00051 -0.00190 -0.00138 1.90593 A17 1.90731 -0.00018 0.00051 -0.00190 -0.00138 1.90593 A18 1.88502 -0.00044 0.00113 -0.00348 -0.00236 1.88266 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 -1.04654 -0.00008 -0.00012 -0.00099 -0.00112 -1.04767 D4 2.09505 -0.00008 -0.00012 -0.00099 -0.00112 2.09393 D5 1.04654 0.00008 0.00012 0.00099 0.00112 1.04767 D6 -2.09505 0.00008 0.00012 0.00099 0.00112 -2.09393 D7 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.04430 -0.00006 -0.00027 -0.00055 -0.00082 -1.04512 D13 1.04430 0.00006 0.00027 0.00055 0.00082 1.04512 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09729 -0.00006 -0.00027 -0.00055 -0.00082 2.09647 D16 -2.09729 0.00006 0.00027 0.00055 0.00082 -2.09647 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.017582 0.001800 NO RMS Displacement 0.006542 0.001200 NO Predicted change in Energy=-4.492804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069807 -0.000000 0.097298 2 6 0 -0.003990 0.000000 1.620130 3 7 0 1.204051 -0.000000 2.259477 4 6 0 1.283690 -0.000000 3.711241 5 1 0 2.335458 -0.000000 4.006839 6 1 0 0.792336 0.885114 4.128513 7 1 0 0.792336 -0.885114 4.128513 8 1 0 2.055873 -0.000000 1.719911 9 8 0 -1.061539 0.000000 2.238194 10 1 0 -0.945848 0.000000 -0.299638 11 1 0 0.599222 0.885727 -0.273989 12 1 0 0.599222 -0.885727 -0.273989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524618 0.000000 3 N 2.441623 1.366794 0.000000 4 C 3.812361 2.455782 1.453947 0.000000 5 H 4.518593 3.342065 2.081672 1.092517 0.000000 6 H 4.190008 2.776608 2.108609 1.094976 1.783103 7 H 4.190008 2.776608 2.108609 1.094976 1.783103 8 H 2.564631 2.062279 1.008332 2.135805 2.303955 9 O 2.421442 1.224914 2.265690 2.769471 3.829843 10 H 1.090465 2.138365 3.342325 4.588899 5.414122 11 H 1.096653 2.176250 2.751141 4.139452 4.703670 12 H 1.096653 2.176250 2.751141 4.139452 4.703670 6 7 8 9 10 6 H 0.000000 7 H 1.770227 0.000000 8 H 2.860301 2.860301 0.000000 9 O 2.791699 2.791699 3.160203 0.000000 10 H 4.838723 4.838723 3.617860 2.540468 0.000000 11 H 4.406736 4.749231 2.623353 3.139061 1.781127 12 H 4.749231 4.406736 2.623353 3.139061 1.781127 11 12 11 H 0.000000 12 H 1.771455 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 -1.121777 1.545992 0.000000 2 6 0 0.000000 0.513481 -0.000000 3 7 0 -0.411274 -0.789968 0.000000 4 6 0 0.551351 -1.879609 0.000000 5 1 0 0.009993 -2.828569 0.000000 6 1 0 1.194199 -1.831730 -0.885114 7 1 0 1.194199 -1.831730 0.885114 8 1 0 -1.396658 -1.003866 0.000000 9 8 0 1.186987 0.815931 -0.000000 10 1 0 -0.677286 2.541754 -0.000000 11 1 0 -1.759437 1.438645 -0.885727 12 1 0 -1.759437 1.438645 0.885727 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9452238 3.8679661 2.8853578 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6812147604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 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= 89 RedAO= T EigKep= 3.81D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/543347/Gau-17853.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002804 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.522595914 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0095 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 0.000133419 -0.000000000 0.000050451 2 6 -0.000157239 0.000000000 -0.000340932 3 7 -0.000808294 0.000000000 0.000693483 4 6 0.000239913 -0.000000000 -0.000613045 5 1 -0.000044373 0.000000000 0.000172866 6 1 -0.000016767 0.000101543 0.000242360 7 1 -0.000016767 -0.000101543 0.000242360 8 1 0.000314150 -0.000000000 -0.000418560 9 8 0.000495692 -0.000000000 -0.000105531 10 1 -0.000068816 0.000000000 -0.000037356 11 1 -0.000035459 -0.000004111 0.000056952 12 1 -0.000035459 0.000004111 0.000056952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808294 RMS 0.000260627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489363 RMS 0.000166738 Search for a local minimum. Step number 4 out of a maximum of 55 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= -4.72D-05 DEPred=-4.49D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3831D-02 Trust test= 1.05D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.06940 0.06997 0.07182 0.07195 0.13359 Eigenvalues --- 0.15863 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16621 0.19630 0.24559 0.25164 0.28370 Eigenvalues --- 0.30709 0.34477 0.34807 0.34812 0.34813 Eigenvalues --- 0.34813 0.34880 0.37993 0.43864 0.83922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.49703485D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15732 -0.15732 Iteration 1 RMS(Cart)= 0.00184626 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88111 -0.00013 0.00056 -0.00074 -0.00019 2.88093 R2 2.06068 0.00008 -0.00002 0.00026 0.00024 2.06092 R3 2.07237 -0.00004 0.00019 -0.00022 -0.00003 2.07234 R4 2.07237 -0.00004 0.00019 -0.00022 -0.00003 2.07234 R5 2.58287 -0.00014 0.00148 -0.00165 -0.00016 2.58270 R6 2.31475 -0.00048 0.00015 -0.00082 -0.00066 2.31409 R7 2.74756 0.00005 -0.00087 0.00058 -0.00029 2.74727 R8 1.90547 0.00049 0.00014 0.00122 0.00136 1.90683 R9 2.06456 0.00000 -0.00003 0.00004 0.00001 2.06457 R10 2.06920 0.00018 0.00026 0.00042 0.00068 2.06988 R11 2.06920 0.00018 0.00026 0.00042 0.00068 2.06988 A1 1.89494 0.00003 -0.00032 0.00046 0.00014 1.89508 A2 1.94071 -0.00006 0.00056 -0.00067 -0.00011 1.94060 A3 1.94071 -0.00006 0.00056 -0.00067 -0.00011 1.94060 A4 1.90329 0.00001 -0.00026 0.00015 -0.00011 1.90318 A5 1.90329 0.00001 -0.00026 0.00015 -0.00011 1.90318 A6 1.88036 0.00007 -0.00031 0.00060 0.00028 1.88064 A7 2.00914 0.00007 -0.00038 0.00037 -0.00001 2.00913 A8 2.14811 0.00015 0.00033 0.00042 0.00075 2.14887 A9 2.12593 -0.00022 0.00005 -0.00079 -0.00075 2.12519 A10 2.11237 0.00045 0.00118 0.00157 0.00275 2.11512 A11 2.09019 -0.00040 -0.00052 -0.00196 -0.00248 2.08771 A12 2.08063 -0.00005 -0.00066 0.00039 -0.00027 2.08035 A13 1.89958 0.00016 -0.00032 0.00127 0.00095 1.90053 A14 1.93470 0.00020 0.00055 0.00110 0.00165 1.93636 A15 1.93470 0.00020 0.00055 0.00110 0.00165 1.93636 A16 1.90593 -0.00020 -0.00022 -0.00132 -0.00154 1.90439 A17 1.90593 -0.00020 -0.00022 -0.00132 -0.00154 1.90439 A18 1.88266 -0.00018 -0.00037 -0.00092 -0.00130 1.88136 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -1.04767 -0.00000 -0.00018 0.00007 -0.00011 -1.04777 D4 2.09393 -0.00000 -0.00018 0.00007 -0.00011 2.09382 D5 1.04767 0.00000 0.00018 -0.00007 0.00011 1.04777 D6 -2.09393 0.00000 0.00018 -0.00007 0.00011 -2.09382 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04512 -0.00002 -0.00013 -0.00014 -0.00027 -1.04540 D13 1.04512 0.00002 0.00013 0.00014 0.00027 1.04540 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.09647 -0.00002 -0.00013 -0.00014 -0.00027 2.09620 D16 -2.09647 0.00002 0.00013 0.00014 0.00027 -2.09620 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.005266 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-2.748636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070128 -0.000000 0.096697 2 6 0 -0.005271 0.000000 1.619351 3 7 0 1.202024 -0.000000 2.259923 4 6 0 1.284132 -0.000000 3.711396 5 1 0 2.336128 -0.000000 4.006201 6 1 0 0.793989 0.884986 4.131300 7 1 0 0.793989 -0.884986 4.131300 8 1 0 2.053680 -0.000000 1.718752 9 8 0 -1.062703 0.000000 2.236920 10 1 0 -0.945172 0.000000 -0.301495 11 1 0 0.599847 0.885806 -0.273922 12 1 0 0.599847 -0.885806 -0.273922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524520 0.000000 3 N 2.441462 1.366708 0.000000 4 C 3.813116 2.457480 1.453793 0.000000 5 H 4.518736 3.343531 2.082229 1.092523 0.000000 6 H 4.193471 2.780630 2.109916 1.095336 1.782427 7 H 4.193471 2.780630 2.109916 1.095336 1.782427 8 H 2.562332 2.061349 1.009052 2.136079 2.304821 9 O 2.421541 1.224563 2.264844 2.771590 3.831763 10 H 1.090592 2.138473 3.342352 4.590543 5.415088 11 H 1.096637 2.176075 2.750935 4.139524 4.703061 12 H 1.096637 2.176075 2.750935 4.139524 4.703061 6 7 8 9 10 6 H 0.000000 7 H 1.769973 0.000000 8 H 2.861890 2.861890 0.000000 9 O 2.796280 2.796280 3.159168 0.000000 10 H 4.843300 4.843300 3.615870 2.541134 0.000000 11 H 4.409499 4.751777 2.620885 3.138957 1.781150 12 H 4.751777 4.409499 2.620885 3.138957 1.781150 11 12 11 H 0.000000 12 H 1.771612 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 -1.123143 1.545191 -0.000000 2 6 0 -0.000000 0.514312 -0.000000 3 7 0 -0.409439 -0.789625 0.000000 4 6 0 0.551594 -1.880464 0.000000 5 1 0 0.009838 -2.829204 0.000000 6 1 0 1.195411 -1.835091 -0.884986 7 1 0 1.195411 -1.835091 0.884986 8 1 0 -1.395760 -1.002597 0.000000 9 8 0 1.186453 0.817437 -0.000000 10 1 0 -0.680125 2.541748 -0.000000 11 1 0 -1.760514 1.436939 -0.885806 12 1 0 -1.760514 1.436939 0.885806 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9469102 3.8653656 2.8840465 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6660544218 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 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= 89 RedAO= T EigKep= 3.81D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/543347/Gau-17853.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000265 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.522598365 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0095 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 0.000032642 -0.000000000 -0.000010676 2 6 0.000039545 -0.000000000 -0.000037619 3 7 0.000184733 -0.000000000 0.000095234 4 6 -0.000041267 -0.000000000 -0.000121126 5 1 0.000012498 -0.000000000 -0.000004919 6 1 0.000007393 0.000006275 -0.000035623 7 1 0.000007393 -0.000006275 -0.000035623 8 1 -0.000093030 0.000000000 0.000058053 9 8 -0.000108772 0.000000000 -0.000000276 10 1 0.000002384 0.000000000 0.000009569 11 1 -0.000021760 -0.000011724 0.000041503 12 1 -0.000021760 0.000011724 0.000041503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184733 RMS 0.000051439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197762 RMS 0.000046302 Search for a local minimum. Step number 5 out of a maximum of 55 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 5 DE= -2.45D-06 DEPred=-2.75D-06 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-03 DXNew= 8.4853D-01 1.6870D-02 Trust test= 8.92D-01 RLast= 5.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00237 Eigenvalues --- 0.06930 0.06968 0.07169 0.07195 0.13395 Eigenvalues --- 0.15693 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16375 0.19240 0.25082 0.25367 0.28370 Eigenvalues --- 0.31093 0.34705 0.34804 0.34813 0.34813 Eigenvalues --- 0.34832 0.34967 0.40728 0.43867 0.84895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.78821245D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94681 0.06227 -0.00908 Iteration 1 RMS(Cart)= 0.00032891 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.35D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 -0.00008 0.00004 -0.00031 -0.00027 2.88065 R2 2.06092 -0.00001 -0.00001 0.00001 -0.00000 2.06092 R3 2.07234 -0.00003 0.00001 -0.00011 -0.00009 2.07225 R4 2.07234 -0.00003 0.00001 -0.00011 -0.00009 2.07225 R5 2.58270 0.00005 0.00009 0.00003 0.00013 2.58283 R6 2.31409 0.00009 0.00004 0.00005 0.00009 2.31418 R7 2.74727 -0.00020 -0.00003 -0.00053 -0.00057 2.74671 R8 1.90683 -0.00011 -0.00006 -0.00014 -0.00021 1.90663 R9 2.06457 0.00001 -0.00000 0.00003 0.00003 2.06460 R10 2.06988 -0.00001 -0.00002 0.00001 -0.00001 2.06987 R11 2.06988 -0.00001 -0.00002 0.00001 -0.00001 2.06987 A1 1.89508 0.00000 -0.00003 0.00004 0.00002 1.89509 A2 1.94060 -0.00004 0.00004 -0.00026 -0.00022 1.94038 A3 1.94060 -0.00004 0.00004 -0.00026 -0.00022 1.94038 A4 1.90318 0.00002 -0.00001 0.00010 0.00009 1.90327 A5 1.90318 0.00002 -0.00001 0.00010 0.00009 1.90327 A6 1.88064 0.00004 -0.00003 0.00030 0.00026 1.88090 A7 2.00913 -0.00006 -0.00002 -0.00017 -0.00019 2.00894 A8 2.14887 -0.00003 -0.00002 -0.00009 -0.00011 2.14875 A9 2.12519 0.00009 0.00004 0.00026 0.00030 2.12549 A10 2.11512 -0.00003 -0.00008 0.00004 -0.00004 2.11508 A11 2.08771 0.00001 0.00010 -0.00013 -0.00003 2.08768 A12 2.08035 0.00002 -0.00002 0.00009 0.00007 2.08042 A13 1.90053 0.00000 -0.00007 0.00012 0.00005 1.90058 A14 1.93636 -0.00004 -0.00006 -0.00010 -0.00016 1.93620 A15 1.93636 -0.00004 -0.00006 -0.00010 -0.00016 1.93620 A16 1.90439 0.00002 0.00007 -0.00003 0.00003 1.90442 A17 1.90439 0.00002 0.00007 -0.00003 0.00003 1.90442 A18 1.88136 0.00004 0.00005 0.00015 0.00020 1.88156 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 -1.04777 -0.00000 -0.00000 -0.00001 -0.00002 -1.04779 D4 2.09382 -0.00000 -0.00000 -0.00001 -0.00002 2.09380 D5 1.04777 0.00000 0.00000 0.00001 0.00002 1.04779 D6 -2.09382 0.00000 0.00000 0.00001 0.00002 -2.09380 D7 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D8 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D10 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.04540 -0.00000 0.00001 -0.00003 -0.00002 -1.04542 D13 1.04540 0.00000 -0.00001 0.00003 0.00002 1.04542 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09620 -0.00000 0.00001 -0.00003 -0.00002 2.09617 D16 -2.09620 0.00000 -0.00001 0.00003 0.00002 -2.09617 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.393823D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3667 -DE/DX = 0.0 ! ! R6 R(2,9) 1.2246 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4538 -DE/DX = -0.0002 ! ! R8 R(3,8) 1.0091 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,10) 108.5798 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.1884 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.1884 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.0442 -DE/DX = 0.0 ! ! A5 A(10,1,12) 109.0442 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.7529 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1149 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 123.1209 -DE/DX = 0.0 ! ! A9 A(3,2,9) 121.7642 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 121.1874 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.617 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1955 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.8924 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.945 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.945 -DE/DX = 0.0 ! ! A16 A(5,4,6) 109.1134 -DE/DX = 0.0 ! ! A17 A(5,4,7) 109.1134 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.794 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -60.033 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 119.967 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.033 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -119.967 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -59.8967 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 59.8967 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 120.1033 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -120.1033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070128 -0.000000 0.096697 2 6 0 -0.005271 0.000000 1.619351 3 7 0 1.202024 -0.000000 2.259923 4 6 0 1.284132 -0.000000 3.711396 5 1 0 2.336128 -0.000000 4.006201 6 1 0 0.793989 0.884986 4.131300 7 1 0 0.793989 -0.884986 4.131300 8 1 0 2.053680 -0.000000 1.718752 9 8 0 -1.062703 0.000000 2.236920 10 1 0 -0.945172 0.000000 -0.301495 11 1 0 0.599847 0.885806 -0.273922 12 1 0 0.599847 -0.885806 -0.273922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524520 0.000000 3 N 2.441462 1.366708 0.000000 4 C 3.813116 2.457480 1.453793 0.000000 5 H 4.518736 3.343531 2.082229 1.092523 0.000000 6 H 4.193471 2.780630 2.109916 1.095336 1.782427 7 H 4.193471 2.780630 2.109916 1.095336 1.782427 8 H 2.562332 2.061349 1.009052 2.136079 2.304821 9 O 2.421541 1.224563 2.264844 2.771590 3.831763 10 H 1.090592 2.138473 3.342352 4.590543 5.415088 11 H 1.096637 2.176075 2.750935 4.139524 4.703061 12 H 1.096637 2.176075 2.750935 4.139524 4.703061 6 7 8 9 10 6 H 0.000000 7 H 1.769973 0.000000 8 H 2.861890 2.861890 0.000000 9 O 2.796280 2.796280 3.159168 0.000000 10 H 4.843300 4.843300 3.615870 2.541134 0.000000 11 H 4.409499 4.751777 2.620885 3.138957 1.781150 12 H 4.751777 4.409499 2.620885 3.138957 1.781150 11 12 11 H 0.000000 12 H 1.771612 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 -1.123143 1.545191 -0.000000 2 6 0 0.000000 0.514312 -0.000000 3 7 0 -0.409439 -0.789625 0.000000 4 6 0 0.551594 -1.880464 0.000000 5 1 0 0.009838 -2.829204 0.000000 6 1 0 1.195411 -1.835091 -0.884986 7 1 0 1.195411 -1.835091 0.884986 8 1 0 -1.395760 -1.002597 -0.000000 9 8 0 1.186453 0.817437 0.000000 10 1 0 -0.680125 2.541748 -0.000000 11 1 0 -1.760514 1.436939 -0.885806 12 1 0 -1.760514 1.436939 0.885806 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9469102 3.8653656 2.8840465 ********************************************************************** 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') (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 -- -19.10213 -14.35583 -10.27917 -10.21635 -10.18821 Alpha occ. eigenvalues -- -1.02172 -0.91209 -0.74694 -0.68390 -0.57995 Alpha occ. eigenvalues -- -0.50038 -0.45780 -0.45442 -0.41982 -0.40563 Alpha occ. eigenvalues -- -0.39084 -0.38369 -0.34662 -0.24685 -0.24082 Alpha virt. eigenvalues -- 0.03545 0.07200 0.12138 0.12748 0.15369 Alpha virt. eigenvalues -- 0.16372 0.17711 0.19593 0.20113 0.24827 Alpha virt. eigenvalues -- 0.32350 0.38160 0.50653 0.53662 0.55025 Alpha virt. eigenvalues -- 0.56256 0.56755 0.61022 0.66434 0.67147 Alpha virt. eigenvalues -- 0.72802 0.78056 0.80402 0.80802 0.85384 Alpha virt. eigenvalues -- 0.87024 0.88221 0.89195 0.91087 0.94266 Alpha virt. eigenvalues -- 0.94950 0.96988 1.05670 1.06975 1.12534 Alpha virt. eigenvalues -- 1.32144 1.37027 1.37772 1.38835 1.47815 Alpha virt. eigenvalues -- 1.50073 1.65276 1.75762 1.81959 1.82273 Alpha virt. eigenvalues -- 1.90659 1.92086 1.95032 2.00826 2.03085 Alpha virt. eigenvalues -- 2.09854 2.14895 2.16051 2.20678 2.30811 Alpha virt. eigenvalues -- 2.35035 2.42494 2.45472 2.54894 2.63354 Alpha virt. eigenvalues -- 2.66669 2.87250 2.97541 3.13547 3.90854 Alpha virt. eigenvalues -- 4.03244 4.19233 4.26739 4.47078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354071 0.344809 -0.140677 0.007729 -0.000104 0.000109 2 C 0.344809 4.309071 0.242280 -0.018743 0.005963 -0.003753 3 N -0.140677 0.242280 7.121741 0.265008 -0.031328 -0.044344 4 C 0.007729 -0.018743 0.265008 4.916586 0.366611 0.387446 5 H -0.000104 0.005963 -0.031328 0.366611 0.579141 -0.030130 6 H 0.000109 -0.003753 -0.044344 0.387446 -0.030130 0.548891 7 H 0.000109 -0.003753 -0.044344 0.387446 -0.030130 -0.039921 8 H 0.001200 -0.016214 0.304171 -0.034120 -0.004490 0.002986 9 O -0.080081 0.623775 -0.109744 0.010942 0.000703 0.003985 10 H 0.357150 -0.020274 0.005071 -0.000178 0.000002 0.000003 11 H 0.351248 -0.021987 0.003371 -0.000136 -0.000011 -0.000008 12 H 0.351248 -0.021987 0.003371 -0.000136 -0.000011 -0.000003 7 8 9 10 11 12 1 C 0.000109 0.001200 -0.080081 0.357150 0.351248 0.351248 2 C -0.003753 -0.016214 0.623775 -0.020274 -0.021987 -0.021987 3 N -0.044344 0.304171 -0.109744 0.005071 0.003371 0.003371 4 C 0.387446 -0.034120 0.010942 -0.000178 -0.000136 -0.000136 5 H -0.030130 -0.004490 0.000703 0.000002 -0.000011 -0.000011 6 H -0.039921 0.002986 0.003985 0.000003 -0.000008 -0.000003 7 H 0.548891 0.002986 0.003985 0.000003 -0.000003 -0.000008 8 H 0.002986 0.415918 0.003739 -0.000183 0.000608 0.000608 9 O 0.003985 0.003739 8.038055 0.005683 0.001267 0.001267 10 H 0.000003 -0.000183 0.005683 0.507036 -0.021126 -0.021126 11 H -0.000003 0.000608 0.001267 -0.021126 0.551706 -0.029238 12 H -0.000008 0.000608 0.001267 -0.021126 -0.029238 0.551706 Mulliken charges: 1 1 C -0.546811 2 C 0.580810 3 N -0.574579 4 C -0.288456 5 H 0.143784 6 H 0.174739 7 H 0.174739 8 H 0.322791 9 O -0.503576 10 H 0.187940 11 H 0.164309 12 H 0.164309 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030254 2 C 0.580810 3 N -0.251787 4 C 0.204807 9 O -0.503576 Electronic spatial extent (au): = 458.1868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2892 Y= -1.8781 Z= -0.0000 Tot= 3.7876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2560 YY= -27.8633 ZZ= -30.6926 XY= -2.3296 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3187 YY= 2.0740 ZZ= -0.7553 XY= -2.3296 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1308 YYY= -3.4687 ZZZ= -0.0000 XYY= -1.8982 XXY= -5.5017 XXZ= -0.0000 XZZ= 1.2432 YZZ= 0.8601 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.1816 YYYY= -353.9975 ZZZZ= -41.2383 XXXY= 44.0874 XXXZ= 0.0000 YYYX= 44.4975 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.7226 XXZZ= -33.7833 YYZZ= -70.2045 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 12.2881 N-N= 1.796660544218D+02 E-N=-9.387016150073D+02 KE= 2.461910358187D+02 Symmetry A' KE= 2.351469023622D+02 Symmetry A" KE= 1.104413345647D+01 B after Tr= 0.028899 0.000000 -0.027389 Rot= 0.999997 -0.000000 0.002386 -0.000000 Ang= 0.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 O,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.52451988 B2=1.36670835 B3=1.45379292 B4=1.09252346 B5=1.09533572 B6=1.09533572 B7=1.00905193 B8=1.22456315 B9=1.09059222 B10=1.09663696 B11=1.09663696 A1=115.11491027 A2=121.18744987 A3=108.89235348 A4=110.94501374 A5=110.94501374 A6=119.19554458 A7=123.12089744 A8=108.57983587 A9=111.18841649 A10=111.18841649 D1=180. D2=180. D3=-59.89674567 D4=59.89674567 D5=0. D6=180. D7=180. D8=-60.03297416 D9=60.03297416 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C3H7N1O1\BESSELMAN\15-Nov-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7ON N-methylace tamide\\0,1\C,0.0701278142,-0.0000000012,0.0966969298\C,-0.0052705486, 0.0000000076,1.6193511771\N,1.2020235555,-0.0000000066,2.2599233205\C, 1.2841315066,-0.0000000004,3.7113957225\H,2.3361284719,-0.0000000141,4 .0062005725\H,0.7939889033,0.8849863611,4.1313001196\H,0.7939888777,-0 .8849863434,4.1313001286\H,2.0536804292,-0.0000000217,1.7187520301\O,- 1.0627032449,0.0000000261,2.2369197993\H,-0.9451724521,0.0000000114,-0 .3014949407\H,0.5998465802,0.8858058208,-0.2739224152\H,0.5998465546,- 0.8858058423,-0.2739224062\\Version=ES64L-G16RevC.01\State=1-A'\HF=-24 8.5225984\RMSD=4.393e-09\RMSF=5.144e-05\Dipole=1.4401265,0.,-0.3829525 \Quadrupole=-1.4678873,-0.5615223,2.0294097,0.,1.2379731,0.\PG=CS [SG( C3H3N1O1),X(H4)]\\@ The archive entry for this job was punched. EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 3 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 15 09:24:32 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-13362/543347/Gau-17853.chk" ------------------------ C3H7ON N-methylacetamide ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0701278142,-0.0000000012,0.0966969298 C,0,-0.0052705486,0.0000000076,1.6193511771 N,0,1.2020235555,-0.0000000066,2.2599233205 C,0,1.2841315066,-0.0000000004,3.7113957225 H,0,2.3361284719,-0.0000000141,4.0062005725 H,0,0.7939889033,0.8849863611,4.1313001196 H,0,0.7939888777,-0.8849863434,4.1313001286 H,0,2.0536804292,-0.0000000217,1.7187520301 O,0,-1.0627032449,0.0000000261,2.2369197993 H,0,-0.9451724521,0.0000000114,-0.3014949407 H,0,0.5998465802,0.8858058208,-0.2739224152 H,0,0.5998465546,-0.8858058423,-0.2739224062 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3667 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.2246 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4538 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0091 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0953 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 108.5798 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.1884 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.1884 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 109.0442 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 109.0442 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.7529 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1149 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.1209 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 121.7642 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1874 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.617 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1955 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.8924 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 110.945 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 110.945 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 109.1134 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 109.1134 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 107.794 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -60.033 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 119.967 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 60.033 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -119.967 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -59.8967 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 59.8967 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 120.1033 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) -120.1033 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 0.070128 -0.000000 0.096697 2 6 0 -0.005271 0.000000 1.619351 3 7 0 1.202024 -0.000000 2.259923 4 6 0 1.284132 -0.000000 3.711396 5 1 0 2.336128 -0.000000 4.006201 6 1 0 0.793989 0.884986 4.131300 7 1 0 0.793989 -0.884986 4.131300 8 1 0 2.053680 -0.000000 1.718752 9 8 0 -1.062703 0.000000 2.236920 10 1 0 -0.945172 0.000000 -0.301495 11 1 0 0.599847 0.885806 -0.273922 12 1 0 0.599847 -0.885806 -0.273922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524520 0.000000 3 N 2.441462 1.366708 0.000000 4 C 3.813116 2.457480 1.453793 0.000000 5 H 4.518736 3.343531 2.082229 1.092523 0.000000 6 H 4.193471 2.780630 2.109916 1.095336 1.782427 7 H 4.193471 2.780630 2.109916 1.095336 1.782427 8 H 2.562332 2.061349 1.009052 2.136079 2.304821 9 O 2.421541 1.224563 2.264844 2.771590 3.831763 10 H 1.090592 2.138473 3.342352 4.590543 5.415088 11 H 1.096637 2.176075 2.750935 4.139524 4.703061 12 H 1.096637 2.176075 2.750935 4.139524 4.703061 6 7 8 9 10 6 H 0.000000 7 H 1.769973 0.000000 8 H 2.861890 2.861890 0.000000 9 O 2.796280 2.796280 3.159168 0.000000 10 H 4.843300 4.843300 3.615870 2.541134 0.000000 11 H 4.409499 4.751777 2.620885 3.138957 1.781150 12 H 4.751777 4.409499 2.620885 3.138957 1.781150 11 12 11 H 0.000000 12 H 1.771612 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 -1.123143 1.545191 -0.000000 2 6 0 0.000000 0.514312 0.000000 3 7 0 -0.409439 -0.789625 -0.000000 4 6 0 0.551594 -1.880464 0.000000 5 1 0 0.009838 -2.829204 -0.000000 6 1 0 1.195411 -1.835091 -0.884986 7 1 0 1.195411 -1.835091 0.884986 8 1 0 -1.395760 -1.002597 -0.000000 9 8 0 1.186453 0.817437 0.000000 10 1 0 -0.680125 2.541748 -0.000000 11 1 0 -1.760514 1.436939 -0.885806 12 1 0 -1.760514 1.436939 0.885806 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9469102 3.8653656 2.8840465 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6660544218 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 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= 89 RedAO= T EigKep= 3.81D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/543347/Gau-17853.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') (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=19002851. 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) = -248.522598365 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=18972689. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 4.18D-15 3.03D-09 XBig12= 3.35D+01 2.80D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.18D-15 3.03D-09 XBig12= 8.83D+00 7.98D-01. 33 vectors produced by pass 2 Test12= 4.18D-15 3.03D-09 XBig12= 5.93D-02 3.63D-02. 33 vectors produced by pass 3 Test12= 4.18D-15 3.03D-09 XBig12= 1.91D-04 3.53D-03. 33 vectors produced by pass 4 Test12= 4.18D-15 3.03D-09 XBig12= 1.93D-07 8.00D-05. 15 vectors produced by pass 5 Test12= 4.18D-15 3.03D-09 XBig12= 1.10D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 4.18D-15 3.03D-09 XBig12= 6.76D-14 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 183 with 33 vectors. Isotropic polarizability for W= 0.000000 40.72 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') (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 -- -19.10213 -14.35583 -10.27917 -10.21635 -10.18821 Alpha occ. eigenvalues -- -1.02172 -0.91209 -0.74694 -0.68390 -0.57995 Alpha occ. eigenvalues -- -0.50038 -0.45780 -0.45442 -0.41982 -0.40563 Alpha occ. eigenvalues -- -0.39084 -0.38369 -0.34662 -0.24685 -0.24082 Alpha virt. eigenvalues -- 0.03545 0.07200 0.12138 0.12748 0.15369 Alpha virt. eigenvalues -- 0.16372 0.17711 0.19593 0.20113 0.24827 Alpha virt. eigenvalues -- 0.32350 0.38160 0.50653 0.53662 0.55025 Alpha virt. eigenvalues -- 0.56256 0.56755 0.61022 0.66434 0.67147 Alpha virt. eigenvalues -- 0.72802 0.78056 0.80402 0.80802 0.85384 Alpha virt. eigenvalues -- 0.87024 0.88221 0.89195 0.91087 0.94266 Alpha virt. eigenvalues -- 0.94950 0.96988 1.05670 1.06975 1.12534 Alpha virt. eigenvalues -- 1.32144 1.37027 1.37772 1.38835 1.47815 Alpha virt. eigenvalues -- 1.50073 1.65276 1.75762 1.81959 1.82273 Alpha virt. eigenvalues -- 1.90659 1.92086 1.95032 2.00826 2.03085 Alpha virt. eigenvalues -- 2.09854 2.14895 2.16051 2.20678 2.30811 Alpha virt. eigenvalues -- 2.35035 2.42494 2.45472 2.54894 2.63354 Alpha virt. eigenvalues -- 2.66669 2.87250 2.97541 3.13547 3.90854 Alpha virt. eigenvalues -- 4.03244 4.19232 4.26739 4.47078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354071 0.344809 -0.140677 0.007729 -0.000104 0.000109 2 C 0.344809 4.309071 0.242280 -0.018743 0.005963 -0.003753 3 N -0.140677 0.242280 7.121741 0.265008 -0.031328 -0.044344 4 C 0.007729 -0.018743 0.265008 4.916586 0.366611 0.387446 5 H -0.000104 0.005963 -0.031328 0.366611 0.579141 -0.030130 6 H 0.000109 -0.003753 -0.044344 0.387446 -0.030130 0.548891 7 H 0.000109 -0.003753 -0.044344 0.387446 -0.030130 -0.039921 8 H 0.001200 -0.016214 0.304171 -0.034120 -0.004490 0.002986 9 O -0.080081 0.623775 -0.109744 0.010942 0.000703 0.003985 10 H 0.357150 -0.020274 0.005071 -0.000178 0.000002 0.000003 11 H 0.351248 -0.021987 0.003371 -0.000136 -0.000011 -0.000008 12 H 0.351248 -0.021987 0.003371 -0.000136 -0.000011 -0.000003 7 8 9 10 11 12 1 C 0.000109 0.001200 -0.080081 0.357150 0.351248 0.351248 2 C -0.003753 -0.016214 0.623775 -0.020274 -0.021987 -0.021987 3 N -0.044344 0.304171 -0.109744 0.005071 0.003371 0.003371 4 C 0.387446 -0.034120 0.010942 -0.000178 -0.000136 -0.000136 5 H -0.030130 -0.004490 0.000703 0.000002 -0.000011 -0.000011 6 H -0.039921 0.002986 0.003985 0.000003 -0.000008 -0.000003 7 H 0.548891 0.002986 0.003985 0.000003 -0.000003 -0.000008 8 H 0.002986 0.415918 0.003739 -0.000183 0.000608 0.000608 9 O 0.003985 0.003739 8.038055 0.005683 0.001267 0.001267 10 H 0.000003 -0.000183 0.005683 0.507036 -0.021126 -0.021126 11 H -0.000003 0.000608 0.001267 -0.021126 0.551706 -0.029238 12 H -0.000008 0.000608 0.001267 -0.021126 -0.029238 0.551706 Mulliken charges: 1 1 C -0.546811 2 C 0.580810 3 N -0.574579 4 C -0.288456 5 H 0.143784 6 H 0.174739 7 H 0.174739 8 H 0.322792 9 O -0.503576 10 H 0.187940 11 H 0.164309 12 H 0.164309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030254 2 C 0.580810 3 N -0.251787 4 C 0.204807 9 O -0.503576 APT charges: 1 1 C -0.061310 2 C 1.013201 3 N -0.700014 4 C 0.368298 5 H -0.017276 6 H -0.026513 7 H -0.026513 8 H 0.162201 9 O -0.723927 10 H 0.019093 11 H -0.003620 12 H -0.003620 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049457 2 C 1.013201 3 N -0.537813 4 C 0.297996 9 O -0.723927 Electronic spatial extent (au): = 458.1868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2892 Y= -1.8781 Z= 0.0000 Tot= 3.7876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2560 YY= -27.8633 ZZ= -30.6926 XY= -2.3296 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3187 YY= 2.0740 ZZ= -0.7553 XY= -2.3296 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1308 YYY= -3.4687 ZZZ= 0.0000 XYY= -1.8982 XXY= -5.5017 XXZ= 0.0000 XZZ= 1.2432 YZZ= 0.8601 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.1816 YYYY= -353.9975 ZZZZ= -41.2383 XXXY= 44.0874 XXXZ= -0.0000 YYYX= 44.4975 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -91.7226 XXZZ= -33.7833 YYZZ= -70.2045 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.2881 N-N= 1.796660544218D+02 E-N=-9.387016190178D+02 KE= 2.461910372981D+02 Symmetry A' KE= 2.351469034636D+02 Symmetry A" KE= 1.104413383457D+01 Exact polarizability: 43.771 -0.818 48.910 0.000 0.000 29.487 Approx polarizability: 66.801 8.040 60.488 -0.000 -0.000 40.251 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 --- -85.3716 -83.0118 -3.7947 -0.0011 -0.0010 -0.0006 Low frequencies --- 6.7537 9.4302 134.5152 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6401907 8.4494923 85.7869197 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 -- -85.3674 -83.0102 134.5141 Red. masses -- 1.1084 1.0861 2.6644 Frc consts -- 0.0048 0.0044 0.0284 IR Inten -- 7.7847 2.9902 19.6176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 -0.00 0.00 0.01 0.00 0.00 -0.14 2 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.06 3 7 -0.00 0.00 0.06 -0.00 -0.00 0.02 0.00 -0.00 0.29 4 6 0.00 0.00 -0.05 0.00 -0.00 0.02 0.00 -0.00 -0.16 5 1 0.00 -0.00 0.43 0.00 -0.00 -0.24 -0.00 0.00 -0.56 6 1 -0.33 -0.26 -0.30 0.14 0.16 0.13 0.01 0.38 -0.14 7 1 0.33 0.26 -0.30 -0.14 -0.16 0.13 -0.01 -0.38 -0.14 8 1 -0.00 0.00 -0.17 -0.00 -0.00 0.23 0.00 -0.00 -0.15 9 8 0.00 0.00 0.02 -0.00 -0.00 -0.07 -0.00 -0.00 0.02 10 1 0.00 -0.00 0.22 0.00 0.00 0.49 0.00 -0.00 -0.34 11 1 0.19 0.15 -0.19 0.32 0.30 -0.26 -0.00 -0.18 -0.11 12 1 -0.19 -0.15 -0.19 -0.32 -0.30 -0.26 0.00 0.18 -0.11 4 5 6 A' A" A' Frequencies -- 255.7316 333.4257 419.7099 Red. masses -- 3.1200 1.1648 3.0161 Frc consts -- 0.1202 0.0763 0.3130 IR Inten -- 5.6873 65.2051 8.9013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.00 -0.00 -0.00 -0.05 -0.09 -0.18 0.00 2 6 0.11 0.06 -0.00 0.00 0.00 0.07 0.09 0.05 -0.00 3 7 0.11 0.05 0.00 -0.00 0.00 -0.05 -0.06 0.13 0.00 4 6 -0.17 -0.19 0.00 -0.00 0.00 -0.04 -0.06 0.19 -0.00 5 1 -0.45 -0.04 -0.00 -0.00 0.00 0.02 -0.00 0.16 -0.00 6 1 -0.17 -0.40 -0.01 -0.11 -0.02 -0.12 -0.06 0.24 0.01 7 1 -0.17 -0.40 0.01 0.11 0.02 -0.12 -0.06 0.24 -0.01 8 1 0.08 0.20 -0.00 -0.00 0.00 0.93 -0.07 0.19 -0.00 9 8 0.07 0.22 -0.00 0.00 0.00 0.03 0.15 -0.16 -0.00 10 1 -0.27 -0.03 0.00 -0.00 0.00 -0.15 -0.51 0.01 0.00 11 1 -0.05 -0.25 0.00 0.05 -0.12 -0.07 -0.06 -0.44 0.00 12 1 -0.05 -0.25 -0.00 -0.05 0.12 -0.07 -0.06 -0.44 -0.00 7 8 9 A" A' A' Frequencies -- 617.2795 630.9536 882.6296 Red. masses -- 2.4004 4.0233 2.7996 Frc consts -- 0.5389 0.9437 1.2850 IR Inten -- 0.0754 5.3485 3.8907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.27 -0.24 -0.00 0.07 -0.13 0.00 2 6 -0.00 -0.00 0.31 0.02 -0.13 -0.00 -0.12 0.01 0.00 3 7 -0.00 -0.00 -0.09 -0.16 -0.04 0.00 0.21 0.13 -0.00 4 6 -0.00 0.00 -0.00 -0.09 0.13 -0.00 -0.02 0.12 0.00 5 1 0.00 0.00 0.05 0.17 -0.01 -0.00 -0.53 0.41 0.00 6 1 0.08 -0.07 0.05 -0.08 0.31 0.01 -0.03 -0.26 -0.03 7 1 -0.08 0.07 0.05 -0.08 0.31 -0.01 -0.03 -0.26 0.03 8 1 -0.00 -0.00 -0.44 -0.18 0.06 0.00 0.24 -0.00 0.00 9 8 0.00 0.00 -0.12 -0.06 0.21 0.00 -0.14 -0.10 -0.00 10 1 0.00 -0.00 -0.28 0.42 -0.31 0.00 0.36 -0.26 0.00 11 1 0.35 -0.36 -0.18 0.26 -0.17 -0.00 0.08 0.03 -0.02 12 1 -0.35 0.36 -0.18 0.26 -0.17 0.00 0.08 0.03 0.02 10 11 12 A' A" A' Frequencies -- 978.4826 1062.6891 1115.8782 Red. masses -- 1.7534 1.7207 2.6033 Frc consts -- 0.9891 1.1449 1.9099 IR Inten -- 11.1385 5.3093 3.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 -0.00 -0.00 -0.00 -0.16 -0.02 -0.13 -0.00 2 6 -0.07 0.12 0.00 0.00 -0.00 0.19 -0.05 0.12 0.00 3 7 -0.05 0.02 0.00 0.00 -0.00 -0.02 -0.08 0.20 -0.00 4 6 0.06 -0.07 -0.00 -0.00 0.00 -0.01 0.11 -0.21 -0.00 5 1 -0.01 -0.03 0.00 -0.00 0.00 0.03 0.35 -0.34 -0.00 6 1 0.05 -0.13 -0.01 0.03 -0.03 0.01 0.11 0.08 0.03 7 1 0.05 -0.13 0.01 -0.03 0.03 0.01 0.11 0.08 -0.03 8 1 -0.02 -0.13 -0.00 0.00 0.00 -0.04 -0.16 0.51 0.00 9 8 -0.08 -0.02 -0.00 -0.00 0.00 -0.04 -0.01 -0.04 -0.00 10 1 -0.47 0.32 0.00 -0.00 -0.00 0.32 0.39 -0.30 0.00 11 1 0.18 -0.49 0.05 -0.50 0.38 0.16 0.03 0.15 -0.06 12 1 0.18 -0.49 -0.05 0.50 -0.38 0.16 0.03 0.15 0.06 13 14 15 A" A' A' Frequencies -- 1167.5675 1204.9782 1292.6510 Red. masses -- 1.2736 1.8373 1.9467 Frc consts -- 1.0229 1.5718 1.9165 IR Inten -- 0.0393 0.7604 81.6418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.02 -0.06 -0.00 2 6 0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.06 0.24 0.00 3 7 0.00 0.00 0.06 0.18 0.00 -0.00 0.01 -0.08 0.00 4 6 -0.00 -0.00 -0.14 -0.16 -0.04 0.00 -0.10 0.01 -0.00 5 1 0.00 -0.00 0.29 0.41 -0.36 -0.00 0.19 -0.16 0.00 6 1 0.49 -0.39 0.20 -0.04 0.48 0.11 0.00 0.08 0.06 7 1 -0.49 0.39 0.20 -0.04 0.48 -0.11 0.00 0.08 -0.06 8 1 0.00 0.00 0.13 0.13 0.28 -0.00 0.17 -0.79 0.00 9 8 -0.00 -0.00 0.01 -0.07 -0.03 -0.00 0.07 -0.01 -0.00 10 1 -0.00 0.00 -0.00 -0.13 0.11 -0.00 0.31 -0.21 0.00 11 1 0.01 -0.01 -0.00 0.01 -0.10 0.03 0.11 0.01 -0.09 12 1 -0.01 0.01 -0.00 0.01 -0.10 -0.03 0.11 0.01 0.09 16 17 18 A' A' A' Frequencies -- 1413.2345 1476.9340 1501.1201 Red. masses -- 1.2760 1.2012 1.0765 Frc consts -- 1.5016 1.5438 1.4293 IR Inten -- 17.3826 22.4356 26.8693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 -0.00 -0.01 -0.01 0.00 -0.03 -0.05 -0.00 2 6 0.01 -0.04 0.00 0.03 0.02 0.00 0.01 0.02 0.00 3 7 0.00 -0.01 -0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 4 6 0.01 0.00 -0.00 -0.06 0.11 0.00 0.02 -0.01 0.00 5 1 -0.04 0.03 0.00 0.56 -0.26 -0.00 -0.13 0.08 -0.00 6 1 -0.02 -0.00 -0.02 0.11 -0.49 0.07 -0.06 0.09 -0.05 7 1 -0.02 -0.00 0.02 0.11 -0.49 -0.07 -0.06 0.09 0.05 8 1 -0.03 0.14 -0.00 -0.05 0.25 0.00 -0.03 0.12 0.00 9 8 0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 10 1 0.51 -0.17 0.00 -0.05 0.01 -0.00 -0.36 0.11 0.00 11 1 0.30 -0.44 -0.21 0.07 0.05 -0.06 0.44 0.26 -0.36 12 1 0.30 -0.44 0.21 0.07 0.05 0.06 0.44 0.26 0.36 19 20 21 A" A" A' Frequencies -- 1505.5405 1514.1307 1537.4093 Red. masses -- 1.0425 1.0460 1.2286 Frc consts -- 1.3922 1.4129 1.7109 IR Inten -- 4.1487 8.7562 29.1224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.02 0.01 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.08 -0.00 3 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.03 0.08 0.00 4 6 0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.06 -0.02 -0.00 5 1 0.00 -0.00 0.72 0.00 -0.00 0.06 -0.12 0.03 0.00 6 1 0.08 0.48 0.05 0.00 0.04 0.00 0.51 0.01 0.39 7 1 -0.08 -0.48 0.05 -0.00 -0.04 0.00 0.51 0.01 -0.39 8 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.06 -0.30 -0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 10 1 -0.00 0.00 -0.06 -0.00 0.00 0.72 -0.08 0.04 0.00 11 1 0.01 0.04 -0.01 -0.05 -0.48 0.06 0.10 0.03 -0.08 12 1 -0.01 -0.04 -0.01 0.05 0.48 0.06 0.10 0.03 0.08 22 23 24 A' A' A' Frequencies -- 1565.8607 1793.8454 3053.2731 Red. masses -- 1.5370 8.6952 1.0393 Frc consts -- 2.2204 16.4853 5.7086 IR Inten -- 170.7485 224.9948 7.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 -0.00 -0.00 -0.05 0.02 -0.00 2 6 -0.03 0.13 0.00 0.66 0.19 0.00 0.00 -0.00 0.00 3 7 0.00 -0.16 -0.00 -0.07 -0.03 -0.00 0.00 -0.00 -0.00 4 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 5 1 -0.34 0.22 -0.00 -0.18 0.10 0.00 0.01 0.03 0.00 6 1 0.33 0.08 0.23 0.00 0.13 -0.03 -0.03 -0.00 0.04 7 1 0.33 0.08 -0.23 0.00 0.13 0.03 -0.03 -0.00 -0.04 8 1 -0.17 0.62 0.00 0.01 -0.36 -0.00 -0.00 0.00 0.00 9 8 0.01 -0.01 -0.00 -0.39 -0.10 -0.00 0.00 0.00 -0.00 10 1 0.10 -0.05 -0.00 0.27 -0.12 0.00 -0.15 -0.31 -0.00 11 1 -0.10 -0.03 0.08 -0.16 0.04 0.08 0.37 0.07 0.54 12 1 -0.10 -0.03 -0.08 -0.16 0.04 -0.08 0.37 0.07 -0.54 25 26 27 A' A" A" Frequencies -- 3058.2595 3111.7442 3114.2255 Red. masses -- 1.0332 1.1012 1.1053 Frc consts -- 5.6936 6.2821 6.3158 IR Inten -- 40.5051 14.2613 27.5845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.04 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 5 1 0.23 0.39 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 6 1 -0.36 -0.03 0.52 0.01 0.00 -0.02 -0.42 -0.04 0.56 7 1 -0.36 -0.03 -0.52 -0.01 -0.00 -0.02 0.42 0.04 0.56 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 9 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 11 1 -0.03 -0.00 -0.04 0.42 0.08 0.56 0.01 0.00 0.02 12 1 -0.03 -0.00 0.04 -0.42 -0.08 0.56 -0.01 -0.00 0.02 28 29 30 A' A' A' Frequencies -- 3150.4298 3176.5548 3636.1084 Red. masses -- 1.1038 1.0997 1.0783 Frc consts -- 6.4549 6.5376 8.4000 IR Inten -- 20.5197 6.9722 18.8270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.07 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.02 -0.00 4 6 -0.07 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.45 0.77 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 6 1 0.17 0.01 -0.26 0.00 -0.00 -0.00 0.00 -0.00 -0.01 7 1 0.17 0.01 0.26 0.00 -0.00 0.00 0.00 -0.00 0.01 8 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.97 0.21 0.00 9 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.01 0.00 0.38 0.86 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 0.13 0.01 0.19 0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.13 0.01 -0.19 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 181.437368 466.900515 625.767020 X -0.304759 0.952429 0.000000 Y 0.952429 0.304759 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47738 0.18551 0.13841 Rotational constants (GHZ): 9.94691 3.86537 2.88405 2 imaginary frequencies ignored. Zero-point vibrational energy 267396.2 (Joules/Mol) 63.90924 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.54 367.94 479.73 603.87 888.13 (Kelvin) 907.80 1269.91 1407.82 1528.97 1605.50 1679.87 1733.69 1859.84 2033.33 2124.98 2159.78 2166.14 2178.50 2211.99 2252.92 2580.94 4392.98 4400.15 4477.11 4480.68 4532.77 4570.35 5231.55 Zero-point correction= 0.101846 (Hartree/Particle) Thermal correction to Energy= 0.107026 Thermal correction to Enthalpy= 0.107970 Thermal correction to Gibbs Free Energy= 0.073585 Sum of electronic and zero-point Energies= -248.420753 Sum of electronic and thermal Energies= -248.415573 Sum of electronic and thermal Enthalpies= -248.414628 Sum of electronic and thermal Free Energies= -248.449014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.160 17.272 72.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.475 Vibrational 65.382 11.310 8.113 Vibration 1 0.613 1.919 2.880 Vibration 2 0.666 1.753 1.691 Vibration 3 0.715 1.609 1.243 Vibration 4 0.782 1.427 0.893 Vibration 5 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.142390D-33 -33.846519 -77.934491 Total V=0 0.998340D+13 12.999279 29.931945 Vib (Bot) 0.703954D-46 -46.152456 -106.269957 Vib (Bot) 1 0.151382D+01 0.180076 0.414639 Vib (Bot) 2 0.761096D+00 -0.118560 -0.272995 Vib (Bot) 3 0.559198D+00 -0.252434 -0.581252 Vib (Bot) 4 0.418451D+00 -0.378355 -0.871196 Vib (Bot) 5 0.237591D+00 -0.624170 -1.437205 Vib (V=0) 0.493563D+01 0.693342 1.596479 Vib (V=0) 1 0.209426D+01 0.321031 0.739200 Vib (V=0) 2 0.141064D+01 0.149417 0.344045 Vib (V=0) 3 0.125013D+01 0.096957 0.223252 Vib (V=0) 4 0.115200D+01 0.061452 0.141498 Vib (V=0) 5 0.105358D+01 0.022667 0.052193 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245419D+08 7.389909 17.015894 Rotational 0.824190D+05 4.916027 11.319572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032636 -0.000000000 -0.000010712 2 6 0.000039652 -0.000000000 -0.000037674 3 7 0.000184757 -0.000000000 0.000095272 4 6 -0.000041268 -0.000000000 -0.000121119 5 1 0.000012490 -0.000000000 -0.000004926 6 1 0.000007395 0.000006273 -0.000035628 7 1 0.000007395 -0.000006273 -0.000035628 8 1 -0.000093043 0.000000000 0.000058045 9 8 -0.000108875 0.000000000 -0.000000221 10 1 0.000002380 0.000000000 0.000009573 11 1 -0.000021760 -0.000011723 0.000041509 12 1 -0.000021760 0.000011723 0.000041509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184757 RMS 0.000051453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197773 RMS 0.000046309 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 --- -0.00050 -0.00033 0.00171 0.01896 0.03903 Eigenvalues --- 0.05864 0.05873 0.06265 0.06415 0.12139 Eigenvalues --- 0.12476 0.12923 0.13361 0.14029 0.16495 Eigenvalues --- 0.18088 0.18738 0.22510 0.23574 0.32303 Eigenvalues --- 0.33586 0.33670 0.33975 0.34314 0.34916 Eigenvalues --- 0.35606 0.38608 0.44959 0.47256 0.83691 Eigenvalue 1 is -4.96D-04 should be greater than 0.000000 Eigenvector: D6 D4 D5 D3 D2 1 -0.41643 -0.41643 -0.38993 -0.38993 -0.38861 D1 D14 D16 D15 D11 1 -0.36211 -0.12896 -0.12445 -0.12445 -0.06550 Eigenvalue 2 is -3.30D-04 should be greater than 0.000000 Eigenvector: D14 D16 D15 D11 D13 1 -0.48248 -0.46828 -0.46828 -0.27698 -0.26278 D12 D8 D10 D4 D6 1 -0.26278 0.15878 0.13247 0.11564 0.11564 Angle between quadratic step and forces= 26.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031616 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 -0.00008 0.00000 -0.00023 -0.00023 2.88069 R2 2.06092 -0.00001 0.00000 -0.00002 -0.00002 2.06090 R3 2.07234 -0.00003 0.00000 -0.00011 -0.00011 2.07224 R4 2.07234 -0.00003 0.00000 -0.00011 -0.00011 2.07224 R5 2.58270 0.00005 0.00000 0.00011 0.00011 2.58282 R6 2.31409 0.00009 0.00000 0.00010 0.00010 2.31419 R7 2.74727 -0.00020 0.00000 -0.00052 -0.00052 2.74675 R8 1.90683 -0.00011 0.00000 -0.00024 -0.00024 1.90659 R9 2.06457 0.00001 0.00000 0.00004 0.00004 2.06461 R10 2.06988 -0.00001 0.00000 -0.00002 -0.00002 2.06986 R11 2.06988 -0.00001 0.00000 -0.00002 -0.00002 2.06986 A1 1.89508 0.00000 0.00000 0.00003 0.00003 1.89511 A2 1.94060 -0.00004 0.00000 -0.00025 -0.00025 1.94035 A3 1.94060 -0.00004 0.00000 -0.00025 -0.00025 1.94035 A4 1.90318 0.00002 0.00000 0.00009 0.00009 1.90327 A5 1.90318 0.00002 0.00000 0.00009 0.00009 1.90327 A6 1.88064 0.00004 0.00000 0.00031 0.00031 1.88096 A7 2.00913 -0.00006 0.00000 -0.00019 -0.00019 2.00895 A8 2.14887 -0.00003 0.00000 -0.00006 -0.00006 2.14881 A9 2.12519 0.00009 0.00000 0.00025 0.00025 2.12543 A10 2.11512 -0.00003 0.00000 -0.00012 -0.00012 2.11500 A11 2.08771 0.00001 0.00000 -0.00006 -0.00006 2.08765 A12 2.08035 0.00002 0.00000 0.00019 0.00019 2.08054 A13 1.90053 0.00000 0.00000 0.00007 0.00007 1.90060 A14 1.93636 -0.00004 0.00000 -0.00014 -0.00014 1.93621 A15 1.93636 -0.00004 0.00000 -0.00014 -0.00014 1.93621 A16 1.90439 0.00002 0.00000 0.00000 0.00000 1.90439 A17 1.90439 0.00002 0.00000 0.00000 0.00000 1.90439 A18 1.88136 0.00004 0.00000 0.00021 0.00021 1.88157 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04777 -0.00000 0.00000 -0.00003 -0.00003 -1.04780 D4 2.09382 -0.00000 0.00000 -0.00003 -0.00003 2.09379 D5 1.04777 0.00000 0.00000 0.00003 0.00003 1.04780 D6 -2.09382 0.00000 0.00000 0.00003 0.00003 -2.09379 D7 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.04540 -0.00000 0.00000 -0.00004 -0.00004 -1.04544 D13 1.04540 0.00000 0.00000 0.00004 0.00004 1.04544 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.09620 -0.00000 0.00000 -0.00004 -0.00004 2.09616 D16 -2.09620 0.00000 0.00000 0.00004 0.00004 -2.09616 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.336364D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3667 -DE/DX = 0.0 ! ! R6 R(2,9) 1.2246 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4538 -DE/DX = -0.0002 ! ! R8 R(3,8) 1.0091 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,10) 108.5798 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.1884 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.1884 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.0442 -DE/DX = 0.0 ! ! A5 A(10,1,12) 109.0442 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.7529 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1149 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 123.1209 -DE/DX = 0.0 ! ! A9 A(3,2,9) 121.7642 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 121.1874 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.617 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1955 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.8924 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.945 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.945 -DE/DX = 0.0 ! ! A16 A(5,4,6) 109.1134 -DE/DX = 0.0 ! ! A17 A(5,4,7) 109.1134 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.794 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -60.033 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 119.967 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.033 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -119.967 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -59.8967 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 59.8967 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 120.1033 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -120.1033 -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 0.149017D+01 0.378764D+01 0.126342D+02 x 0.144013D+01 0.366044D+01 0.122099D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.382952D+00 -0.973368D+00 -0.324681D+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 0.407225D+02 0.603446D+01 0.671424D+01 aniso 0.174888D+02 0.259157D+01 0.288351D+01 xx 0.454884D+02 0.674068D+01 0.750002D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.294869D+02 0.436950D+01 0.486172D+01 zx 0.255857D+01 0.379141D+00 0.421851D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.471924D+02 0.699319D+01 0.778097D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.21065004 0.00000000 0.08111259 6 2.95479736 0.00000003 -0.79603314 7 4.71094879 0.00000005 1.09771832 6 7.40158953 0.00000008 0.54278827 1 8.45086269 0.00000009 2.32084216 1 7.93041569 -1.67238174 -0.55625853 1 7.93041565 1.67238191 -0.55625853 1 4.13622040 0.00000004 2.91587529 8 3.56911597 0.00000004 -3.02709129 1 -1.00961367 -0.00000001 -1.57971560 1 -0.20894931 -1.67393042 1.22850134 1 -0.20894935 1.67393042 1.22850134 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.149017D+01 0.378764D+01 0.126342D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.149017D+01 0.378764D+01 0.126342D+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 0.407225D+02 0.603446D+01 0.671424D+01 aniso 0.174888D+02 0.259157D+01 0.288351D+01 xx 0.483507D+02 0.716484D+01 0.797195D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.294869D+02 0.436950D+01 0.486172D+01 zx 0.179743D+01 0.266351D+00 0.296356D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.443300D+02 0.656903D+01 0.730904D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C3H7N1O1\BESSELMAN\15-Nov-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C3H7ON N-methylacetamide\\0,1\C,0.0701278142,-0.0000000012,0.096 6969298\C,-0.0052705486,0.0000000076,1.6193511771\N,1.2020235555,-0.00 00000066,2.2599233205\C,1.2841315066,-0.0000000004,3.7113957225\H,2.33 61284719,-0.0000000141,4.0062005725\H,0.7939889033,0.8849863611,4.1313 001196\H,0.7939888777,-0.8849863434,4.1313001286\H,2.0536804292,-0.000 0000217,1.7187520301\O,-1.0627032449,0.0000000261,2.2369197993\H,-0.94 51724521,0.0000000114,-0.3014949407\H,0.5998465802,0.8858058208,-0.273 9224152\H,0.5998465546,-0.8858058423,-0.2739224062\\Version=ES64L-G16R evC.01\State=1-A'\HF=-248.5225984\RMSD=3.207e-09\RMSF=5.145e-05\ZeroPo int=0.1018459\Thermal=0.1070258\ETot=-248.4155726\HTot=-248.4146284\GT ot=-248.4490138\Dipole=1.440127,0.,-0.3829524\DipoleDeriv=0.0306884,0. ,-0.0005526,0.,0.0936714,0.,-0.0037393,0.,-0.3082911,1.6201825,0.,0.36 14891,0.,0.2443196,0.,0.1095656,0.,1.1751007,-0.8613875,0.,-0.4042893, 0.,-0.4644881,0.,-0.3936031,0.,-0.7741662,0.2217139,0.,0.0228734,0.,0. 2771139,0.,0.0812853,0.,0.606065,-0.133124,0.,-0.0840479,0.,0.0791732, 0.,-0.0172215,0.,0.0021228,0.0405152,0.0690797,0.05805,0.045862,-0.071 9823,-0.0802891,-0.0282751,-0.0308036,-0.0480719,0.0405152,-0.0690797, 0.05805,-0.045862,-0.0719823,0.0802891,-0.0282751,0.0308036,-0.0480719 ,0.1340059,0.,0.0119743,0.,0.2859133,0.,0.0141523,0.,0.066683,-1.08636 72,0.,-0.0213462,0.,-0.3650632,0.,0.2813756,0.,-0.7203498,-0.0491754,0 .,-0.0676538,0.,0.0782995,0.,-0.0285559,0.,0.0281556,0.0212164,-0.0907 266,0.0327264,-0.074884,-0.0424874,0.0553185,0.0066455,0.0211905,0.010 4118,0.0212164,0.0907266,0.0327264,0.074884,-0.0424874,-0.0553185,0.00 66455,-0.0211905,0.0104118\Polar=45.488364,-0.0000002,29.4868506,2.558 5683,0.,47.1923756\Quadrupole=-1.4678876,-0.5615236,2.0294111,0.,1.237 9736,0.\PG=CS [SG(C3H3N1O1),X(H4)]\NImag=2\\0.60868990,0.,0.54039024,0 .01642903,0.,0.46890266,-0.08991652,0.,-0.01222361,0.90667371,0.,-0.08 747264,0.,-0.00000001,0.22088723,-0.00953209,0.,-0.18029972,-0.1471888 8,0.,0.69316101,0.00425230,0.,-0.00844018,-0.26710581,0.,-0.09798332,0 .81376740,0.,0.00951810,0.,0.,-0.05213935,0.,-0.00000001,0.05245081,-0 .03726701,0.,-0.02628701,-0.08211817,0.,-0.19951343,-0.06711022,0.,0.6 9669791,-0.00530217,0.,-0.00076096,0.00178132,0.,-0.03539732,-0.109423 09,0.,-0.00395333,0.61799699,0.,0.00467405,0.,0.,0.00152115,0.,0.,-0.0 5519832,0.,0.,0.57220653,-0.00027189,0.,0.00298148,-0.02430420,0.,-0.0 2586434,0.00753516,0.,-0.23624230,-0.00387047,0.,0.49547034,-0.0001149 9,0.,0.00000087,-0.00036350,0.,0.00108988,0.00122543,0.,0.00272579,-0. 30524268,0.,-0.06925992,0.32727269,0.,0.00029619,0.,0.,-0.00012067,0., 0.,-0.00208607,0.,0.,-0.05166258,0.,0.,0.04710791,-0.00178554,0.,-0.00 036034,0.00535422,0.,-0.00643634,-0.04162258,0.,-0.01735087,-0.0581534 1,0.,-0.06734271,0.07369988,0.,0.08025962,0.00007855,0.00071127,0.0001 1360,0.00171729,-0.00110911,-0.00185820,0.00213392,-0.00433529,0.00083 241,-0.10564845,0.09813693,0.04247481,-0.01213884,0.02627833,0.0113952 7,0.10631699,-0.00022570,-0.00036628,-0.00006912,0.00341536,0.00069749 ,-0.00003627,-0.00423364,0.00890976,-0.00431476,0.09774807,-0.22964423 ,-0.07538549,-0.00129619,0.00233799,0.00218565,-0.10718545,0.24178905, -0.00012622,0.00072794,-0.00034798,0.00824068,-0.00079362,0.00067044,0 .01436608,-0.02490876,-0.02928331,0.03957274,-0.07224465,-0.07850824,- 0.00284887,0.00844147,0.00412491,-0.04870869,0.08341124,0.09868461,0.0 0007855,-0.00071127,0.00011360,0.00171729,0.00110911,-0.00185820,0.002 13392,0.00433529,0.00083241,-0.10564846,-0.09813693,0.04247482,-0.0121 3884,-0.02627833,0.01139527,0.00769130,0.01337196,-0.00560038,0.106317 00,0.00022570,-0.00036628,0.00006912,-0.00341536,0.00069749,0.00003627 ,0.00423364,0.00890976,0.00431476,-0.09774807,-0.22964423,0.07538549,0 .00129619,0.00233799,-0.00218565,-0.01337196,-0.02286372,0.00837285,0. 10718545,0.24178904,-0.00012622,-0.00072794,-0.00034798,0.00824068,0.0 0079362,0.00067044,0.01436608,0.02490876,-0.02928331,0.03957275,0.0722 4465,-0.07850824,-0.00284887,-0.00844147,0.00412491,-0.00560038,-0.008 37285,0.00584674,-0.04870869,-0.08341124,0.09868462,0.00133548,0.,-0.0 0009783,-0.01848390,0.,0.02531090,-0.34414989,0.,0.17251663,0.00799727 ,0.,-0.00727273,0.00109115,0.,-0.00032440,0.00020343,-0.00050297,-0.00 148688,0.00020343,0.00050297,-0.00148688,0.35689735,0.,0.00086785,0.,0 .,-0.01019045,0.,0.,0.00590302,0.,0.,-0.00738408,0.,0.,0.00111255,0.,0 .00056394,-0.00085513,-0.00365659,-0.00056394,-0.00085513,0.00365659,0 .,0.00516912,-0.00026955,0.,-0.00082985,-0.01152967,0.,0.01683879,0.17 382533,0.,-0.18248490,0.02563842,0.,-0.01050259,-0.00060271,0.,0.00125 966,0.00004597,0.00087132,-0.00342031,0.00004597,-0.00087132,-0.003420 31,-0.18047697,0.,0.18437245,-0.00611128,0.,0.02198119,-0.53013421,0., 0.26317718,-0.10309243,0.,0.01563385,0.00291815,0.,0.01166205,0.000323 61,0.,-0.00000715,-0.00024117,-0.00101832,-0.00318875,-0.00024117,0.00 101832,-0.00318875,-0.00552002,0.,-0.00628760,0.63834329,0.,0.02196106 ,0.,0.,-0.07702086,0.,0.,0.02087380,0.,0.,-0.00618341,0.,0.,0.00068789 ,0.,0.00032758,0.00003833,0.00036419,-0.00032758,0.00003833,-0.0003641 9,0.,0.00825102,0.,-0.00000001,0.03340556,0.04215018,0.,-0.02613098,0. 25554643,0.,-0.27547361,0.00565990,0.,0.03104243,-0.00112248,0.,-0.001 36525,-0.00181596,0.,0.00233809,0.00135853,0.00167044,0.00228167,0.001 35853,-0.00167044,0.00228167,-0.00585845,0.,-0.00060836,-0.30240638,0. ,0.27219665,-0.29435028,0.,-0.09704865,0.00062628,0.,0.00255578,0.0005 8706,0.,-0.00004058,0.00026397,0.,0.00046195,0.00003976,0.,0.00003023, -0.00000996,-0.00000423,-0.00010341,-0.00000996,0.00000423,-0.00010341 ,0.00036763,0.,0.00046120,0.00178139,0.,0.00079082,0.31440341,0.,-0.04 899743,0.,0.,-0.00205825,0.,0.,0.00132004,0.,0.,0.00090932,0.,0.,0.000 00644,0.,0.00001292,-0.00001823,0.00016544,-0.00001292,-0.00001823,-0. 00016544,0.,-0.00090790,0.,0.,-0.00056752,0.,0.,0.04770655,-0.09049161 ,0.,-0.08334199,-0.03811394,0.,-0.01172262,0.00255958,0.,-0.00822376,- 0.00170841,0.,0.00019554,-0.00006149,0.,-0.00062580,-0.00001187,-0.000 06732,-0.00009654,-0.00001187,0.00006732,-0.00009654,0.00044692,0.,-0. 00003742,0.00222430,0.,0.00469439,0.10244176,0.,0.09073222,-0.10931977 ,-0.10431238,0.03996648,-0.00325597,0.00043877,0.00084214,-0.00016439, -0.00013104,-0.00102589,0.00015358,0.00026783,0.00018521,0.00002310,-0 .00002187,0.00000911,-0.00003440,-0.00004899,0.00000558,-0.00006864,0. 00001989,-0.00012189,0.00002904,-0.00002403,-0.00042519,0.00098692,0.0 0068783,0.00216944,-0.01184965,-0.02567622,0.01136332,0.11453829,-0.10 400067,-0.22025243,0.07150560,0.00023294,0.00259943,-0.00147081,0.0000 9738,0.00076923,0.00023145,0.00023875,0.00020290,0.00024838,0.00001350 ,-0.00000882,0.00004525,-0.00000532,-0.00002760,-0.00001198,0.00002385 ,0.00000259,-0.00013247,0.00040817,-0.00055544,0.00040407,0.00123488,- 0.00074210,-0.00054706,0.00096934,0.00131260,-0.00145572,0.11479370,0. 23793983,0.04064546,0.07473371,-0.07696915,0.01904823,0.02997565,-0.00 601531,-0.00157790,-0.00249562,0.00046428,0.00009123,-0.00094203,-0.00 015684,-0.00003929,-0.00004104,0.00000443,-0.00014663,0.00012201,-0.00 016939,0.00010517,0.00001485,0.00021740,-0.00063516,0.00074914,-0.0005 8358,0.00020003,-0.00364642,-0.00562835,-0.00472284,-0.01132601,0.0042 6127,-0.04626614,-0.07798048,0.08056403,-0.10931976,0.10431238,0.03996 647,-0.00325597,-0.00043877,0.00084214,-0.00016439,0.00013104,-0.00102 589,0.00015358,-0.00026783,0.00018521,0.00002310,0.00002187,0.00000911 ,-0.00006864,-0.00001989,-0.00012189,-0.00003440,0.00004899,0.00000558 ,0.00002904,0.00002403,-0.00042519,0.00098692,-0.00068783,0.00216944,- 0.01184965,0.02567622,0.01136332,0.00896190,-0.01400652,-0.00670216,0. 11453828,0.10400066,-0.22025244,-0.07150560,-0.00023294,0.00259943,0.0 0147081,-0.00009738,0.00076923,-0.00023145,-0.00023875,0.00020290,-0.0 0024838,-0.00001350,-0.00000882,-0.00004525,-0.00002385,0.00000259,0.0 0013247,0.00000532,-0.00002760,0.00001198,-0.00040817,-0.00055544,-0.0 0040407,-0.00123488,-0.00074210,0.00054706,-0.00096933,0.00131260,0.00 145572,0.01400652,-0.02124018,-0.00916376,-0.11479369,0.23793984,0.040 64546,-0.07473371,-0.07696914,0.01904822,-0.02997565,-0.00601531,-0.00 157790,0.00249562,0.00046428,0.00009123,0.00094203,-0.00015684,-0.0000 3929,0.00004104,0.00000443,0.00010517,-0.00001485,0.00021740,-0.000146 63,-0.00012201,-0.00016939,-0.00063516,-0.00074914,-0.00058358,0.00020 003,0.00364642,-0.00562835,-0.00472284,0.01132601,0.00426127,-0.006702 16,0.00916376,0.00401121,-0.04626614,0.07798048,0.08056403\\-0.0000326 4,0.,0.00001071,-0.00003965,0.,0.00003767,-0.00018476,0.,-0.00009527,0 .00004127,0.,0.00012112,-0.00001249,0.,0.00000493,-0.00000739,-0.00000 627,0.00003563,-0.00000739,0.00000627,0.00003563,0.00009304,0.,-0.0000 5804,0.00010887,0.,0.00000022,-0.00000238,0.,-0.00000957,0.00002176,0. 00001172,-0.00004151,0.00002176,-0.00001172,-0.00004151\\\@ The archive entry for this job was punched. OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 3 minutes 25.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 15 09:24:50 2020.