Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/612866/Gau-18533.inp" -scrdir="/scratch/webmo-13362/612866/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18534. 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 17-Jun-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C4H9ON butyramide C1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 N 9 B9 1 A8 2 D7 0 H 10 B10 9 A9 1 D8 0 H 10 B11 9 A10 1 D9 0 O 9 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52675 B2 1.52906 B3 1.09243 B4 1.09331 B5 1.09537 B6 1.09214 B7 1.09373 B8 1.52514 B9 1.3711 B10 1.11342 B11 1.06652 B12 1.21695 B13 1.09948 B14 1.09512 A1 112.41122 A2 111.02972 A3 111.70459 A4 111.23454 A5 108.92517 A6 109.17573 A7 113.53545 A8 114.80371 A9 116.74679 A10 115.10136 A11 123.44515 A12 109.89412 A13 110.76516 D1 -179.96869 D2 -59.94735 D3 60.2347 D4 122.42426 D5 -122.55907 D6 179.63224 D7 173.81864 D8 33.17991 D9 158.28036 D10 -1.89465 D11 58.46097 D12 -58.21769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5267 estimate D2E/DX2 ! ! R2 R(1,9) 1.5251 estimate D2E/DX2 ! ! R3 R(1,14) 1.0995 estimate D2E/DX2 ! ! R4 R(1,15) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.5291 estimate D2E/DX2 ! ! R6 R(2,7) 1.0921 estimate D2E/DX2 ! ! R7 R(2,8) 1.0937 estimate D2E/DX2 ! ! R8 R(3,4) 1.0924 estimate D2E/DX2 ! ! R9 R(3,5) 1.0933 estimate D2E/DX2 ! ! R10 R(3,6) 1.0954 estimate D2E/DX2 ! ! R11 R(9,10) 1.3711 estimate D2E/DX2 ! ! R12 R(9,13) 1.217 estimate D2E/DX2 ! ! R13 R(10,11) 1.1134 estimate D2E/DX2 ! ! R14 R(10,12) 1.0665 estimate D2E/DX2 ! ! A1 A(2,1,9) 113.5355 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.8941 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.7652 estimate D2E/DX2 ! ! A4 A(9,1,14) 108.0798 estimate D2E/DX2 ! ! A5 A(9,1,15) 108.3371 estimate D2E/DX2 ! ! A6 A(14,1,15) 105.9098 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.4112 estimate D2E/DX2 ! ! A8 A(1,2,7) 108.9252 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.1757 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.1964 estimate D2E/DX2 ! ! A11 A(3,2,8) 110.1628 estimate D2E/DX2 ! ! A12 A(7,2,8) 105.7413 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0297 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.7046 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.2345 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.5284 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.5995 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.5446 estimate D2E/DX2 ! ! A19 A(1,9,10) 114.8037 estimate D2E/DX2 ! ! A20 A(1,9,13) 123.4451 estimate D2E/DX2 ! ! A21 A(10,9,13) 121.6085 estimate D2E/DX2 ! ! A22 A(9,10,11) 116.7468 estimate D2E/DX2 ! ! A23 A(9,10,12) 115.1014 estimate D2E/DX2 ! ! A24 A(11,10,12) 105.9068 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 179.6322 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -57.9435 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 57.0732 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 58.461 estimate D2E/DX2 ! ! D5 D(14,1,2,7) -179.1148 estimate D2E/DX2 ! ! D6 D(14,1,2,8) -64.0981 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -58.2177 estimate D2E/DX2 ! ! D8 D(15,1,2,7) 64.2066 estimate D2E/DX2 ! ! D9 D(15,1,2,8) 179.2232 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 173.8186 estimate D2E/DX2 ! ! D11 D(2,1,9,13) -1.8947 estimate D2E/DX2 ! ! D12 D(14,1,9,10) -63.9984 estimate D2E/DX2 ! ! D13 D(14,1,9,13) 120.2884 estimate D2E/DX2 ! ! D14 D(15,1,9,10) 50.3314 estimate D2E/DX2 ! ! D15 D(15,1,9,13) -125.3819 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.9687 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -59.9474 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 60.2347 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 58.3281 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 178.3495 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -61.4685 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -57.9682 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 62.0532 estimate D2E/DX2 ! ! D24 D(8,2,3,6) -177.7648 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 33.1799 estimate D2E/DX2 ! ! D26 D(1,9,10,12) 158.2804 estimate D2E/DX2 ! ! D27 D(13,9,10,11) -151.0199 estimate D2E/DX2 ! ! D28 D(13,9,10,12) -25.9194 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= 76 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 1.526746 3 6 0 1.413575 0.000000 2.109703 4 1 0 1.387237 -0.000557 3.201811 5 1 0 1.981310 -0.879239 1.793569 6 1 0 1.973584 0.886295 1.792366 7 1 0 -0.553934 0.872043 1.880963 8 1 0 -0.555952 -0.870688 1.885999 9 6 0 -1.398240 -0.008975 -0.609013 10 7 0 -1.432336 0.124824 -1.973144 11 1 0 -0.587025 -0.324171 -2.541965 12 1 0 -2.321794 -0.232527 -2.440713 13 8 0 -2.418180 -0.049095 0.053624 14 1 0 0.540794 -0.881148 -0.374134 15 1 0 0.539325 0.870442 -0.388262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526746 0.000000 3 C 2.539496 1.529063 0.000000 4 H 3.489416 2.174919 1.092426 0.000000 5 H 2.813457 2.183998 1.093309 1.762994 0.000000 6 H 2.809471 2.179704 1.095369 1.765459 1.765551 7 H 2.146002 1.092141 2.164225 2.504838 3.082545 8 H 2.150389 1.093729 2.164989 2.502893 2.538960 9 C 1.525140 2.552767 3.911240 4.720311 4.236876 10 N 2.441406 3.783701 4.978396 5.894563 5.181626 11 H 2.628930 4.123602 5.074002 6.082220 5.069645 12 H 3.376666 4.602773 5.891802 6.756389 6.071580 13 O 2.419273 2.831977 4.348818 4.939093 4.803339 14 H 1.099480 2.163845 2.776259 3.778795 2.602697 15 H 1.095120 2.171588 2.786003 3.790280 3.146600 6 7 8 9 10 6 H 0.000000 7 H 2.529110 0.000000 8 H 3.081284 1.742739 0.000000 9 C 4.235248 2.772910 2.770755 0.000000 10 N 5.134121 4.022942 4.080696 1.371101 0.000000 11 H 5.177680 4.581956 4.461671 2.119840 1.113421 12 H 6.133595 4.798154 4.716554 2.063504 1.066516 13 O 4.815161 2.768227 2.738706 1.216954 2.260514 14 H 3.141730 3.059015 2.512203 2.139090 2.731676 15 H 2.610075 2.518848 3.066500 2.139220 2.637279 11 12 13 14 15 11 H 0.000000 12 H 1.740137 0.000000 13 O 3.188397 2.502928 0.000000 14 H 2.506330 3.589689 3.103356 0.000000 15 H 2.708173 3.689864 3.128521 1.751647 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215524 -0.554014 0.008038 2 6 0 1.369607 0.445330 -0.010852 3 6 0 2.735702 -0.241420 0.002949 4 1 0 3.543995 0.493344 -0.010398 5 1 0 2.868082 -0.860420 0.894375 6 1 0 2.862784 -0.889510 -0.870929 7 1 0 1.275048 1.078965 -0.895349 8 1 0 1.276872 1.117488 0.846963 9 6 0 -1.160232 0.104264 0.003761 10 7 0 -2.213663 -0.765457 -0.113642 11 1 0 -2.090408 -1.767957 0.354874 12 1 0 -3.149545 -0.392377 0.236205 13 8 0 -1.327082 1.309609 0.020512 14 1 0 0.286422 -1.190580 0.901690 15 1 0 0.275445 -1.232589 -0.849419 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7402718 1.8221799 1.5541594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.7571394751 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.15D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.931471368 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0049 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.09832 -14.35004 -10.27933 -10.18433 -10.16813 Alpha occ. eigenvalues -- -10.16189 -1.04756 -0.90227 -0.79873 -0.71316 Alpha occ. eigenvalues -- -0.61496 -0.56904 -0.51247 -0.48347 -0.47689 Alpha occ. eigenvalues -- -0.42926 -0.42553 -0.40897 -0.37702 -0.36057 Alpha occ. eigenvalues -- -0.34828 -0.33782 -0.29276 -0.26312 Alpha virt. eigenvalues -- -0.01947 0.00275 0.01228 0.02782 0.03635 Alpha virt. eigenvalues -- 0.04034 0.05267 0.06880 0.07454 0.07635 Alpha virt. eigenvalues -- 0.07992 0.08529 0.10454 0.10905 0.12647 Alpha virt. eigenvalues -- 0.13183 0.14235 0.15890 0.16498 0.17225 Alpha virt. eigenvalues -- 0.17724 0.18374 0.19054 0.20213 0.20816 Alpha virt. eigenvalues -- 0.22179 0.23239 0.23570 0.24868 0.25825 Alpha virt. eigenvalues -- 0.26435 0.28196 0.28860 0.29342 0.30253 Alpha virt. eigenvalues -- 0.31980 0.35118 0.39223 0.39586 0.41612 Alpha virt. eigenvalues -- 0.42411 0.43856 0.45029 0.48578 0.51104 Alpha virt. eigenvalues -- 0.52113 0.54442 0.56456 0.56969 0.57729 Alpha virt. eigenvalues -- 0.59151 0.59540 0.61918 0.63099 0.63585 Alpha virt. eigenvalues -- 0.64062 0.66234 0.68019 0.69016 0.71771 Alpha virt. eigenvalues -- 0.72846 0.74228 0.76229 0.77416 0.78815 Alpha virt. eigenvalues -- 0.80562 0.82885 0.84896 0.89419 0.91580 Alpha virt. eigenvalues -- 0.92623 0.95615 0.99836 1.03171 1.05765 Alpha virt. eigenvalues -- 1.07659 1.10506 1.12235 1.14493 1.15654 Alpha virt. eigenvalues -- 1.16920 1.20838 1.21220 1.23505 1.24754 Alpha virt. eigenvalues -- 1.27733 1.28511 1.33844 1.35835 1.38875 Alpha virt. eigenvalues -- 1.39491 1.44166 1.46223 1.46942 1.53338 Alpha virt. eigenvalues -- 1.58481 1.60852 1.64267 1.70620 1.72989 Alpha virt. eigenvalues -- 1.73169 1.76436 1.78085 1.81599 1.87998 Alpha virt. eigenvalues -- 1.88899 1.91860 1.98339 1.99890 2.01860 Alpha virt. eigenvalues -- 2.06612 2.11157 2.14640 2.17070 2.19659 Alpha virt. eigenvalues -- 2.20514 2.25834 2.28771 2.33113 2.33852 Alpha virt. eigenvalues -- 2.37205 2.38434 2.41618 2.43283 2.46970 Alpha virt. eigenvalues -- 2.50607 2.53632 2.56103 2.61938 2.62635 Alpha virt. eigenvalues -- 2.66702 2.68397 2.74978 2.76818 2.77787 Alpha virt. eigenvalues -- 2.84071 2.88552 2.89795 2.92872 2.95302 Alpha virt. eigenvalues -- 3.12147 3.22445 3.25408 3.28024 3.30424 Alpha virt. eigenvalues -- 3.34946 3.36692 3.39069 3.39898 3.42472 Alpha virt. eigenvalues -- 3.46210 3.47965 3.52449 3.54260 3.56757 Alpha virt. eigenvalues -- 3.57932 3.59090 3.61954 3.62817 3.69150 Alpha virt. eigenvalues -- 3.72801 3.81073 3.88214 4.01693 4.19973 Alpha virt. eigenvalues -- 4.22331 4.23969 4.27089 4.29552 4.44479 Alpha virt. eigenvalues -- 4.54588 4.69259 4.89964 4.96889 5.00028 Alpha virt. eigenvalues -- 5.02455 5.11327 5.17166 5.25798 5.41780 Alpha virt. eigenvalues -- 6.04574 6.84549 6.88348 7.09044 7.23519 Alpha virt. eigenvalues -- 7.27521 23.88851 23.96573 24.03014 24.08157 Alpha virt. eigenvalues -- 35.53499 50.01529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342251 0.083494 0.075511 0.022506 -0.014773 -0.022494 2 C 0.083494 5.213469 0.054656 -0.058766 -0.035480 -0.031678 3 C 0.075511 0.054656 5.237687 0.417531 0.417559 0.418845 4 H 0.022506 -0.058766 0.417531 0.568695 -0.029107 -0.028631 5 H -0.014773 -0.035480 0.417559 -0.029107 0.584460 -0.038177 6 H -0.022494 -0.031678 0.418845 -0.028631 -0.038177 0.582702 7 H -0.063606 0.447865 -0.037578 -0.005059 0.007427 -0.007084 8 H -0.070216 0.453727 -0.045576 -0.005118 -0.007014 0.007584 9 C -0.067971 0.119102 -0.054408 -0.001426 0.000886 0.003487 10 N -0.027589 -0.018242 0.000656 0.000108 -0.000026 -0.000179 11 H -0.001181 0.010437 -0.001821 -0.000000 -0.000005 0.000016 12 H 0.008477 0.000249 0.000486 -0.000001 0.000002 -0.000001 13 O 0.048109 -0.051900 0.022438 0.000156 0.000024 -0.000093 14 H 0.431322 -0.053839 0.003909 -0.000235 0.004216 -0.000297 15 H 0.420163 -0.040051 -0.012181 -0.000220 -0.000301 0.004262 7 8 9 10 11 12 1 C -0.063606 -0.070216 -0.067971 -0.027589 -0.001181 0.008477 2 C 0.447865 0.453727 0.119102 -0.018242 0.010437 0.000249 3 C -0.037578 -0.045576 -0.054408 0.000656 -0.001821 0.000486 4 H -0.005059 -0.005118 -0.001426 0.000108 -0.000000 -0.000001 5 H 0.007427 -0.007014 0.000886 -0.000026 -0.000005 0.000002 6 H -0.007084 0.007584 0.003487 -0.000179 0.000016 -0.000001 7 H 0.574587 -0.035276 -0.001409 -0.000218 0.000025 -0.000003 8 H -0.035276 0.575838 0.007948 0.000378 0.000039 0.000011 9 C -0.001409 0.007948 5.085696 0.269911 -0.022028 -0.023379 10 N -0.000218 0.000378 0.269911 6.653027 0.330746 0.344657 11 H 0.000025 0.000039 -0.022028 0.330746 0.493224 -0.036540 12 H -0.000003 0.000011 -0.023379 0.344657 -0.036540 0.441286 13 O -0.000388 -0.001757 0.340948 -0.105869 0.002587 0.014978 14 H 0.008658 -0.007671 -0.041335 -0.007253 0.001782 -0.000465 15 H -0.007568 0.008021 -0.027039 0.007219 -0.000144 0.000253 13 14 15 1 C 0.048109 0.431322 0.420163 2 C -0.051900 -0.053839 -0.040051 3 C 0.022438 0.003909 -0.012181 4 H 0.000156 -0.000235 -0.000220 5 H 0.000024 0.004216 -0.000301 6 H -0.000093 -0.000297 0.004262 7 H -0.000388 0.008658 -0.007568 8 H -0.001757 -0.007671 0.008021 9 C 0.340948 -0.041335 -0.027039 10 N -0.105869 -0.007253 0.007219 11 H 0.002587 0.001782 -0.000144 12 H 0.014978 -0.000465 0.000253 13 O 8.227000 -0.001199 -0.002520 14 H -0.001199 0.601040 -0.045742 15 H -0.002520 -0.045742 0.572546 Mulliken charges: 1 1 C -0.164002 2 C -0.093042 3 C -0.497715 4 H 0.119568 5 H 0.110308 6 H 0.111737 7 H 0.119627 8 H 0.119082 9 C 0.411017 10 N -0.447327 11 H 0.222863 12 H 0.249989 13 O -0.492514 14 H 0.107106 15 H 0.123302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066406 2 C 0.145668 3 C -0.156102 9 C 0.411017 10 N 0.025525 13 O -0.492514 Electronic spatial extent (au): = 784.8744 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0812 Y= -3.3559 Z= 1.0266 Tot= 3.5103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7888 YY= -40.4389 ZZ= -38.2942 XY= 5.7534 XZ= -2.9918 YZ= -1.5503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0518 YY= -2.5983 ZZ= -0.4535 XY= 5.7534 XZ= -2.9918 YZ= -1.5503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2732 YYY= -8.5661 ZZZ= 0.8013 XYY= -0.9248 XXY= -6.2489 XXZ= 8.2388 XZZ= -0.7447 YZZ= 0.9142 YYZ= 2.2174 XYZ= 3.6719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.0335 YYYY= -183.5486 ZZZZ= -62.8461 XXXY= 25.6100 XXXZ= -24.2657 YYYX= 19.7117 YYYZ= -4.4546 ZZZX= -2.5103 ZZZY= -1.2635 XXYY= -166.0297 XXZZ= -150.2627 YYZZ= -39.7183 XXYZ= -8.7651 YYXZ= -5.5031 ZZXY= -2.9497 N-N= 2.377571394751D+02 E-N=-1.147105511704D+03 KE= 2.865402877856D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000273798 -0.002403472 0.000948419 2 6 -0.000175425 -0.000708306 0.000075125 3 6 0.000121339 0.001609502 0.000100078 4 1 0.000042647 0.000087570 -0.000198589 5 1 -0.000045441 -0.000390751 -0.000299283 6 1 -0.000189452 -0.000812194 0.000445915 7 1 0.000009138 0.000189611 0.000311179 8 1 0.000343957 0.000658397 -0.000483498 9 6 -0.002092144 0.000924447 0.011489871 10 7 0.016084590 -0.046340949 -0.069150106 11 1 -0.042273055 0.029189730 0.035891830 12 1 0.026550107 0.017439531 0.022453087 13 8 0.002643539 -0.000736814 -0.001285792 14 1 -0.000644518 0.001202186 -0.000029010 15 1 -0.000101483 0.000091511 -0.000269224 ------------------------------------------------------------------- Cartesian Forces: Max 0.069150106 RMS 0.016858096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062201042 RMS 0.009206723 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00382 0.00412 0.00433 0.01088 0.02074 Eigenvalues --- 0.03544 0.03928 0.04833 0.04936 0.05293 Eigenvalues --- 0.05442 0.05507 0.08349 0.09562 0.12208 Eigenvalues --- 0.12943 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21868 0.21926 0.24937 0.25000 Eigenvalues --- 0.29510 0.29726 0.29877 0.32241 0.33740 Eigenvalues --- 0.34200 0.34228 0.34385 0.34433 0.34534 Eigenvalues --- 0.34566 0.37674 0.50766 0.96746 RFO step: Lambda=-1.66490640D-02 EMin= 3.81503338D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02349180 RMS(Int)= 0.00095884 Iteration 2 RMS(Cart)= 0.00092401 RMS(Int)= 0.00004923 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00004920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88513 -0.00005 0.00000 -0.00015 -0.00015 2.88498 R2 2.88210 -0.00060 0.00000 -0.00190 -0.00190 2.88019 R3 2.07772 -0.00127 0.00000 -0.00359 -0.00359 2.07413 R4 2.06948 0.00012 0.00000 0.00033 0.00033 2.06981 R5 2.88951 -0.00005 0.00000 -0.00015 -0.00015 2.88936 R6 2.06385 0.00025 0.00000 0.00068 0.00068 2.06453 R7 2.06685 -0.00086 0.00000 -0.00238 -0.00238 2.06447 R8 2.06439 -0.00020 0.00000 -0.00055 -0.00055 2.06383 R9 2.06605 0.00038 0.00000 0.00104 0.00104 2.06710 R10 2.06995 -0.00088 0.00000 -0.00246 -0.00246 2.06748 R11 2.59100 0.01077 0.00000 0.02054 0.02054 2.61155 R12 2.29971 -0.00289 0.00000 -0.00294 -0.00294 2.29677 R13 2.10406 -0.06220 0.00000 -0.18345 -0.18345 1.92061 R14 2.01542 -0.03783 0.00000 -0.09616 -0.09616 1.91926 A1 1.98157 0.00044 0.00000 0.00213 0.00213 1.98369 A2 1.91801 0.00038 0.00000 0.00464 0.00463 1.92265 A3 1.93322 -0.00010 0.00000 -0.00099 -0.00099 1.93223 A4 1.88635 -0.00034 0.00000 -0.00097 -0.00098 1.88537 A5 1.89084 -0.00035 0.00000 -0.00362 -0.00362 1.88722 A6 1.84847 -0.00008 0.00000 -0.00153 -0.00153 1.84695 A7 1.96195 0.00008 0.00000 0.00035 0.00035 1.96229 A8 1.90110 0.00021 0.00000 0.00176 0.00176 1.90286 A9 1.90548 -0.00023 0.00000 -0.00169 -0.00169 1.90379 A10 1.92329 -0.00023 0.00000 -0.00148 -0.00148 1.92181 A11 1.92270 0.00015 0.00000 0.00099 0.00099 1.92369 A12 1.84553 0.00002 0.00000 0.00006 0.00006 1.84560 A13 1.93783 0.00005 0.00000 0.00034 0.00034 1.93817 A14 1.94961 -0.00056 0.00000 -0.00347 -0.00347 1.94614 A15 1.94141 0.00056 0.00000 0.00345 0.00345 1.94486 A16 1.87672 0.00019 0.00000 0.00062 0.00061 1.87734 A17 1.87797 -0.00024 0.00000 -0.00081 -0.00082 1.87715 A18 1.87701 -0.00001 0.00000 -0.00014 -0.00014 1.87687 A19 2.00370 0.00078 0.00000 0.00317 0.00315 2.00685 A20 2.15452 -0.00084 0.00000 -0.00291 -0.00294 2.15158 A21 2.12247 0.00009 0.00000 0.00063 0.00061 2.12307 A22 2.03762 -0.00296 0.00000 -0.00357 -0.00374 2.03388 A23 2.00890 -0.00553 0.00000 -0.01786 -0.01803 1.99086 A24 1.84842 0.00946 0.00000 0.07424 0.07398 1.92240 D1 3.13517 0.00017 0.00000 0.00242 0.00243 3.13760 D2 -1.01130 0.00008 0.00000 0.00201 0.00202 -1.00929 D3 0.99611 0.00009 0.00000 0.00213 0.00213 0.99825 D4 1.02034 0.00003 0.00000 -0.00117 -0.00117 1.01917 D5 -3.12614 -0.00007 0.00000 -0.00158 -0.00158 -3.12772 D6 -1.11872 -0.00006 0.00000 -0.00146 -0.00146 -1.12019 D7 -1.01609 -0.00004 0.00000 -0.00152 -0.00152 -1.01761 D8 1.12062 -0.00014 0.00000 -0.00193 -0.00193 1.11869 D9 3.12804 -0.00013 0.00000 -0.00181 -0.00181 3.12622 D10 3.03371 -0.00011 0.00000 -0.00070 -0.00070 3.03300 D11 -0.03307 -0.00049 0.00000 -0.01415 -0.01415 -0.04721 D12 -1.11698 0.00043 0.00000 0.00592 0.00591 -1.11107 D13 2.09943 0.00004 0.00000 -0.00753 -0.00753 2.09190 D14 0.87845 -0.00002 0.00000 0.00180 0.00180 0.88024 D15 -2.18833 -0.00040 0.00000 -0.01165 -0.01164 -2.19997 D16 -3.14105 0.00015 0.00000 0.00140 0.00140 -3.13964 D17 -1.04628 0.00006 0.00000 0.00008 0.00008 -1.04620 D18 1.05129 0.00005 0.00000 -0.00010 -0.00010 1.05120 D19 1.01802 0.00000 0.00000 -0.00003 -0.00003 1.01798 D20 3.11279 -0.00009 0.00000 -0.00136 -0.00136 3.11143 D21 -1.07283 -0.00011 0.00000 -0.00153 -0.00153 -1.07436 D22 -1.01174 0.00002 0.00000 0.00018 0.00018 -1.01155 D23 1.08303 -0.00007 0.00000 -0.00114 -0.00114 1.08189 D24 -3.10258 -0.00008 0.00000 -0.00132 -0.00132 -3.10390 D25 0.57910 -0.00286 0.00000 -0.04486 -0.04496 0.53414 D26 2.76251 0.00293 0.00000 0.04286 0.04294 2.80545 D27 -2.63579 -0.00252 0.00000 -0.03185 -0.03193 -2.66772 D28 -0.45238 0.00327 0.00000 0.05587 0.05597 -0.39641 Item Value Threshold Converged? Maximum Force 0.062201 0.000450 NO RMS Force 0.009207 0.000300 NO Maximum Displacement 0.084726 0.001800 NO RMS Displacement 0.023642 0.001200 NO Predicted change in Energy=-8.807538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002727 -0.012318 -0.003365 2 6 0 -0.000515 0.000531 1.523241 3 6 0 1.411541 0.004535 2.109645 4 1 0 1.382881 0.011756 3.201379 5 1 0 1.976799 -0.879327 1.800120 6 1 0 1.975268 0.885491 1.788543 7 1 0 -0.554119 0.875884 1.870863 8 1 0 -0.557739 -0.866108 1.886462 9 6 0 -1.392012 -0.022143 -0.617847 10 7 0 -1.424506 0.101922 -1.993854 11 1 0 -0.631860 -0.279515 -2.502938 12 1 0 -2.294088 -0.208012 -2.417254 13 8 0 -2.411351 -0.067935 0.042490 14 1 0 0.542926 -0.893327 -0.373084 15 1 0 0.542412 0.855770 -0.396853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526664 0.000000 3 C 2.539656 1.528982 0.000000 4 H 3.489382 2.174869 1.092134 0.000000 5 H 2.810912 2.181876 1.093862 1.763602 0.000000 6 H 2.812102 2.181114 1.094065 1.763644 1.764857 7 H 2.147489 1.092502 2.163350 2.503789 3.080798 8 H 2.148145 1.092470 2.164692 2.503129 2.536043 9 C 1.524133 2.553632 3.911500 4.720981 4.234409 10 N 2.451956 3.795785 4.989122 5.905928 5.189023 11 H 2.592674 4.084989 5.052928 6.056670 5.067660 12 H 3.337741 4.564151 5.854031 6.718440 6.039651 13 O 2.415154 2.830096 4.346594 4.937725 4.796195 14 H 1.097581 2.165723 2.779314 3.781730 2.603652 15 H 1.095294 2.170936 2.786129 3.790253 3.145587 6 7 8 9 10 6 H 0.000000 7 H 2.530745 0.000000 8 H 3.081203 1.742065 0.000000 9 C 4.237109 2.775282 2.771255 0.000000 10 N 5.145772 4.036412 4.092092 1.381971 0.000000 11 H 5.154723 4.524502 4.429042 2.048814 1.016341 12 H 6.091953 4.752922 4.687214 2.021424 1.015628 13 O 4.816654 2.771832 2.733714 1.215399 2.269232 14 H 3.144587 3.060868 2.513514 2.136085 2.736458 15 H 2.613411 2.518992 3.064102 2.135782 2.643381 11 12 13 14 15 11 H 0.000000 12 H 1.665971 0.000000 13 O 3.112966 2.466519 0.000000 14 H 2.508618 3.563277 3.095437 0.000000 15 H 2.665217 3.641344 3.125855 1.749258 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215714 -0.552948 0.016277 2 6 0 1.370753 0.444804 -0.016564 3 6 0 2.736310 -0.242731 0.001732 4 1 0 3.545133 0.490805 -0.020345 5 1 0 2.866931 -0.851137 0.901351 6 1 0 2.864119 -0.900931 -0.862801 7 1 0 1.276577 1.069435 -0.907927 8 1 0 1.279168 1.125193 0.833244 9 6 0 -1.159853 0.103298 0.004533 10 7 0 -2.223513 -0.772528 -0.102220 11 1 0 -2.093845 -1.695723 0.302559 12 1 0 -3.112877 -0.382179 0.194699 13 8 0 -1.324432 1.307402 0.020068 14 1 0 0.284376 -1.181695 0.913298 15 1 0 0.272923 -1.239823 -0.834956 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7845976 1.8203938 1.5534744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.2823403550 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.12D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002157 -0.000080 0.000442 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.941396393 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000500191 -0.000563946 -0.000188357 2 6 -0.000025273 -0.000075632 -0.000096445 3 6 0.000043198 0.000229400 -0.000030095 4 1 -0.000019768 -0.000010625 -0.000022126 5 1 0.000005545 -0.000084389 -0.000018546 6 1 -0.000016211 -0.000116399 0.000033700 7 1 -0.000024230 0.000027327 -0.000043425 8 1 0.000062209 0.000074847 -0.000033093 9 6 -0.001868408 0.002664114 0.004401179 10 7 0.001535459 -0.012359910 -0.009897921 11 1 0.000449374 0.005559739 0.003456799 12 1 -0.001140052 0.004958115 0.003855032 13 8 0.001264611 -0.000503199 -0.001202411 14 1 0.000084364 0.000056104 -0.000054005 15 1 0.000149372 0.000144453 -0.000160286 ------------------------------------------------------------------- Cartesian Forces: Max 0.012359910 RMS 0.002871124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004994554 RMS 0.001173294 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.93D-03 DEPred=-8.81D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2100D-01 Trust test= 1.13D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.00412 0.00433 0.01084 0.02074 Eigenvalues --- 0.03543 0.03914 0.04382 0.04833 0.05278 Eigenvalues --- 0.05450 0.05497 0.08352 0.09592 0.12211 Eigenvalues --- 0.12957 0.15549 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.21869 0.21924 0.24957 0.24997 Eigenvalues --- 0.29510 0.29724 0.29867 0.33332 0.33748 Eigenvalues --- 0.34199 0.34235 0.34385 0.34433 0.34534 Eigenvalues --- 0.34566 0.38032 0.50583 0.96712 RFO step: Lambda=-8.73331472D-04 EMin= 3.81503059D-03 Quartic linear search produced a step of 0.09388. Iteration 1 RMS(Cart)= 0.01295471 RMS(Int)= 0.00062969 Iteration 2 RMS(Cart)= 0.00047763 RMS(Int)= 0.00041184 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00041184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88498 -0.00021 -0.00001 -0.00076 -0.00077 2.88421 R2 2.88019 -0.00047 -0.00018 -0.00157 -0.00174 2.87845 R3 2.07413 0.00001 -0.00034 0.00031 -0.00002 2.07410 R4 2.06981 0.00025 0.00003 0.00076 0.00079 2.07060 R5 2.88936 -0.00000 -0.00001 0.00000 -0.00001 2.88935 R6 2.06453 0.00002 0.00006 0.00001 0.00008 2.06461 R7 2.06447 -0.00010 -0.00022 -0.00015 -0.00037 2.06410 R8 2.06383 -0.00002 -0.00005 -0.00003 -0.00008 2.06376 R9 2.06710 0.00008 0.00010 0.00016 0.00026 2.06736 R10 2.06748 -0.00011 -0.00023 -0.00017 -0.00041 2.06708 R11 2.61155 0.00239 0.00193 0.00379 0.00572 2.61727 R12 2.29677 -0.00170 -0.00028 -0.00175 -0.00202 2.29475 R13 1.92061 -0.00347 -0.01722 0.00219 -0.01503 1.90558 R14 1.91926 -0.00214 -0.00903 0.00069 -0.00833 1.91093 A1 1.98369 0.00005 0.00020 0.00028 0.00048 1.98417 A2 1.92265 0.00004 0.00044 -0.00007 0.00037 1.92302 A3 1.93223 -0.00001 -0.00009 0.00006 -0.00003 1.93220 A4 1.88537 -0.00001 -0.00009 0.00027 0.00018 1.88554 A5 1.88722 -0.00004 -0.00034 0.00023 -0.00011 1.88711 A6 1.84695 -0.00006 -0.00014 -0.00085 -0.00099 1.84595 A7 1.96229 -0.00002 0.00003 -0.00018 -0.00015 1.96214 A8 1.90286 -0.00005 0.00017 -0.00079 -0.00063 1.90223 A9 1.90379 0.00003 -0.00016 0.00042 0.00026 1.90405 A10 1.92181 0.00005 -0.00014 0.00060 0.00046 1.92227 A11 1.92369 -0.00002 0.00009 -0.00021 -0.00012 1.92357 A12 1.84560 0.00000 0.00001 0.00018 0.00019 1.84579 A13 1.93817 -0.00003 0.00003 -0.00029 -0.00026 1.93791 A14 1.94614 -0.00006 -0.00033 -0.00011 -0.00043 1.94571 A15 1.94486 0.00008 0.00032 0.00029 0.00062 1.94548 A16 1.87734 0.00002 0.00006 -0.00012 -0.00006 1.87728 A17 1.87715 -0.00000 -0.00008 0.00020 0.00012 1.87727 A18 1.87687 -0.00001 -0.00001 0.00004 0.00003 1.87690 A19 2.00685 -0.00070 0.00030 -0.00291 -0.00270 2.00415 A20 2.15158 0.00070 -0.00028 0.00366 0.00330 2.15489 A21 2.12307 0.00002 0.00006 0.00046 0.00043 2.12351 A22 2.03388 0.00033 -0.00035 0.02205 0.02013 2.05401 A23 1.99086 -0.00182 -0.00169 0.00946 0.00616 1.99702 A24 1.92240 0.00499 0.00695 0.05539 0.06021 1.98261 D1 3.13760 0.00000 0.00023 -0.00174 -0.00151 3.13609 D2 -1.00929 0.00002 0.00019 -0.00165 -0.00146 -1.01075 D3 0.99825 0.00002 0.00020 -0.00164 -0.00144 0.99681 D4 1.01917 -0.00006 -0.00011 -0.00223 -0.00234 1.01682 D5 -3.12772 -0.00004 -0.00015 -0.00215 -0.00230 -3.13002 D6 -1.12019 -0.00004 -0.00014 -0.00214 -0.00227 -1.12246 D7 -1.01761 -0.00001 -0.00014 -0.00119 -0.00133 -1.01894 D8 1.11869 0.00001 -0.00018 -0.00110 -0.00129 1.11740 D9 3.12622 0.00000 -0.00017 -0.00109 -0.00126 3.12496 D10 3.03300 0.00010 -0.00007 0.01063 0.01057 3.04358 D11 -0.04721 -0.00024 -0.00133 -0.01149 -0.01283 -0.06004 D12 -1.11107 0.00019 0.00055 0.01093 0.01149 -1.09958 D13 2.09190 -0.00016 -0.00071 -0.01119 -0.01191 2.07999 D14 0.88024 0.00010 0.00017 0.01019 0.01037 0.89061 D15 -2.19997 -0.00024 -0.00109 -0.01193 -0.01304 -2.21301 D16 -3.13964 -0.00000 0.00013 -0.00122 -0.00109 -3.14074 D17 -1.04620 -0.00004 0.00001 -0.00165 -0.00164 -1.04784 D18 1.05120 -0.00003 -0.00001 -0.00147 -0.00148 1.04972 D19 1.01798 0.00003 -0.00000 -0.00051 -0.00052 1.01747 D20 3.11143 -0.00000 -0.00013 -0.00094 -0.00107 3.11036 D21 -1.07436 0.00000 -0.00014 -0.00076 -0.00090 -1.07526 D22 -1.01155 0.00001 0.00002 -0.00097 -0.00095 -1.01250 D23 1.08189 -0.00003 -0.00011 -0.00139 -0.00150 1.08039 D24 -3.10390 -0.00002 -0.00012 -0.00121 -0.00134 -3.10523 D25 0.53414 -0.00312 -0.00422 -0.06856 -0.07341 0.46073 D26 2.80545 0.00285 0.00403 0.04660 0.05128 2.85673 D27 -2.66772 -0.00275 -0.00300 -0.04671 -0.05036 -2.71808 D28 -0.39641 0.00322 0.00525 0.06845 0.07433 -0.32208 Item Value Threshold Converged? Maximum Force 0.004995 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.057311 0.001800 NO RMS Displacement 0.012818 0.001200 NO Predicted change in Energy=-6.831157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000669 -0.017327 -0.001783 2 6 0 -0.000753 0.002598 1.524342 3 6 0 1.412076 0.005924 2.108870 4 1 0 1.384591 0.019386 3.200533 5 1 0 1.973944 -0.881801 1.803770 6 1 0 1.978410 0.882875 1.782173 7 1 0 -0.552027 0.881069 1.867907 8 1 0 -0.559415 -0.860810 1.892426 9 6 0 -1.393665 -0.028752 -0.614866 10 7 0 -1.422772 0.076165 -1.995577 11 1 0 -0.617063 -0.249188 -2.507264 12 1 0 -2.303407 -0.188205 -2.416475 13 8 0 -2.413548 -0.083470 0.041974 14 1 0 0.540302 -0.899950 -0.368432 15 1 0 0.541026 0.848689 -0.400049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526256 0.000000 3 C 2.539186 1.528976 0.000000 4 H 3.488756 2.174644 1.092092 0.000000 5 H 2.810898 2.181666 1.094001 1.763639 0.000000 6 H 2.811462 2.181386 1.093850 1.763514 1.764814 7 H 2.146702 1.092543 2.163710 2.503773 3.080966 8 H 2.147833 1.092274 2.164452 2.503009 2.534997 9 C 1.523210 2.552920 3.910514 4.719989 4.232999 10 N 2.451559 3.797023 4.988766 5.906274 5.185597 11 H 2.590904 4.086206 5.048878 6.054560 5.069371 12 H 3.341960 4.568223 5.858433 6.722738 6.048741 13 O 2.415520 2.833092 4.349189 4.940945 4.794929 14 H 1.097569 2.165624 2.778061 3.780942 2.602714 15 H 1.095712 2.170869 2.786333 3.789925 3.147167 6 7 8 9 10 6 H 0.000000 7 H 2.531889 0.000000 8 H 3.081095 1.742067 0.000000 9 C 4.236478 2.774940 2.770343 0.000000 10 N 5.146865 4.041359 4.091439 1.384998 0.000000 11 H 5.139777 4.519273 4.442372 2.057395 1.008387 12 H 6.091782 4.750432 4.696863 2.024562 1.011219 13 O 4.821972 2.780221 2.732442 1.214329 2.271285 14 H 3.141929 3.060461 2.514436 2.135402 2.730212 15 H 2.613299 2.517824 3.064114 2.135200 2.645564 11 12 13 14 15 11 H 0.000000 12 H 1.689887 0.000000 13 O 3.123049 2.463142 0.000000 14 H 2.517456 3.575995 3.091974 0.000000 15 H 2.643267 3.637571 3.129507 1.748924 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215813 -0.550789 0.016672 2 6 0 1.371552 0.445352 -0.021120 3 6 0 2.736309 -0.243547 0.003854 4 1 0 3.545755 0.489078 -0.023046 5 1 0 2.865138 -0.844668 0.908782 6 1 0 2.864687 -0.908850 -0.854865 7 1 0 1.278716 1.063787 -0.916982 8 1 0 1.279642 1.131485 0.823768 9 6 0 -1.158578 0.105687 0.000588 10 7 0 -2.223118 -0.775772 -0.088875 11 1 0 -2.087611 -1.711245 0.262370 12 1 0 -3.118579 -0.376323 0.158417 13 8 0 -1.326619 1.308137 0.022247 14 1 0 0.283529 -1.175357 0.916665 15 1 0 0.272927 -1.242816 -0.830926 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7742042 1.8203449 1.5525101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.2827328745 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.09D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000840 0.000027 -0.000135 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942205520 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000024175 0.000184971 -0.000288391 2 6 0.000054948 0.000106203 -0.000045888 3 6 -0.000019707 0.000036430 0.000042791 4 1 0.000011314 -0.000010310 0.000012693 5 1 -0.000029246 -0.000009921 0.000003801 6 1 0.000018907 0.000002205 -0.000016592 7 1 0.000009329 0.000023803 0.000056061 8 1 -0.000008292 -0.000010373 -0.000029363 9 6 -0.000039609 0.000213587 -0.001882999 10 7 -0.001173288 -0.005108892 0.001983336 11 1 0.002407129 0.001952126 -0.000315207 12 1 -0.001178096 0.002087165 0.000756093 13 8 -0.000107374 0.000483910 -0.000362483 14 1 -0.000118294 -0.000003917 -0.000015538 15 1 0.000148104 0.000053013 0.000101685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108892 RMS 0.001070777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002498593 RMS 0.000604311 Search for a local minimum. Step number 3 out of a maximum of 76 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= -8.09D-04 DEPred=-6.83D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3858D-01 Trust test= 1.18D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00412 0.00433 0.01127 0.02025 Eigenvalues --- 0.02389 0.03544 0.03912 0.04834 0.05278 Eigenvalues --- 0.05449 0.05498 0.08351 0.09601 0.12211 Eigenvalues --- 0.12963 0.15511 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.21870 0.21923 0.24934 0.25040 Eigenvalues --- 0.29510 0.29729 0.29884 0.33741 0.34199 Eigenvalues --- 0.34225 0.34384 0.34433 0.34534 0.34566 Eigenvalues --- 0.35662 0.40586 0.54984 0.96781 RFO step: Lambda=-4.24935792D-04 EMin= 3.81492361D-03 Quartic linear search produced a step of 0.85963. Iteration 1 RMS(Cart)= 0.03057205 RMS(Int)= 0.00230328 Iteration 2 RMS(Cart)= 0.00184868 RMS(Int)= 0.00142728 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00142727 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00142727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88421 0.00003 -0.00066 0.00055 -0.00012 2.88409 R2 2.87845 0.00001 -0.00150 0.00091 -0.00059 2.87786 R3 2.07410 -0.00005 -0.00002 -0.00040 -0.00042 2.07369 R4 2.07060 0.00008 0.00068 0.00001 0.00069 2.07129 R5 2.88935 -0.00000 -0.00001 -0.00001 -0.00002 2.88933 R6 2.06461 0.00003 0.00007 0.00015 0.00022 2.06483 R7 2.06410 0.00000 -0.00032 0.00011 -0.00021 2.06389 R8 2.06376 0.00001 -0.00007 0.00008 0.00001 2.06377 R9 2.06736 -0.00001 0.00023 -0.00013 0.00009 2.06745 R10 2.06708 0.00002 -0.00035 0.00019 -0.00015 2.06692 R11 2.61727 -0.00250 0.00492 -0.01085 -0.00593 2.61134 R12 2.29475 -0.00013 -0.00174 0.00067 -0.00107 2.29368 R13 1.90558 0.00145 -0.01292 0.00850 -0.00442 1.90116 R14 1.91093 0.00017 -0.00716 0.00100 -0.00616 1.90477 A1 1.98417 -0.00001 0.00041 -0.00033 0.00009 1.98426 A2 1.92302 0.00010 0.00032 0.00039 0.00071 1.92373 A3 1.93220 -0.00017 -0.00003 -0.00188 -0.00191 1.93029 A4 1.88554 -0.00012 0.00015 -0.00229 -0.00214 1.88341 A5 1.88711 0.00017 -0.00010 0.00321 0.00312 1.89022 A6 1.84595 0.00002 -0.00085 0.00102 0.00017 1.84612 A7 1.96214 0.00005 -0.00013 0.00056 0.00043 1.96258 A8 1.90223 0.00002 -0.00054 0.00104 0.00050 1.90273 A9 1.90405 -0.00004 0.00022 -0.00083 -0.00060 1.90344 A10 1.92227 -0.00004 0.00040 -0.00061 -0.00021 1.92206 A11 1.92357 -0.00000 -0.00010 -0.00011 -0.00021 1.92336 A12 1.84579 0.00001 0.00016 -0.00008 0.00008 1.84587 A13 1.93791 0.00002 -0.00023 0.00043 0.00020 1.93811 A14 1.94571 -0.00004 -0.00037 -0.00048 -0.00086 1.94485 A15 1.94548 0.00002 0.00053 0.00002 0.00055 1.94603 A16 1.87728 -0.00000 -0.00005 -0.00012 -0.00018 1.87710 A17 1.87727 -0.00000 0.00010 0.00013 0.00024 1.87750 A18 1.87690 0.00001 0.00002 0.00003 0.00005 1.87695 A19 2.00415 -0.00007 -0.00232 0.00045 -0.00221 2.00194 A20 2.15489 0.00047 0.00284 0.00111 0.00360 2.15849 A21 2.12351 -0.00041 0.00037 -0.00369 -0.00365 2.11986 A22 2.05401 0.00065 0.01731 0.01747 0.02880 2.08281 A23 1.99702 -0.00010 0.00529 0.01635 0.01559 2.01261 A24 1.98261 0.00164 0.05175 0.01932 0.06397 2.04658 D1 3.13609 -0.00007 -0.00130 -0.00577 -0.00706 3.12903 D2 -1.01075 -0.00007 -0.00126 -0.00544 -0.00669 -1.01744 D3 0.99681 -0.00007 -0.00123 -0.00542 -0.00666 0.99015 D4 1.01682 0.00001 -0.00202 -0.00286 -0.00488 1.01195 D5 -3.13002 0.00001 -0.00198 -0.00253 -0.00451 -3.13453 D6 -1.12246 0.00001 -0.00195 -0.00252 -0.00447 -1.12693 D7 -1.01894 0.00003 -0.00114 -0.00322 -0.00436 -1.02330 D8 1.11740 0.00003 -0.00111 -0.00289 -0.00399 1.11341 D9 3.12496 0.00003 -0.00108 -0.00287 -0.00396 3.12100 D10 3.04358 -0.00025 0.00909 -0.04158 -0.03252 3.01105 D11 -0.06004 0.00008 -0.01103 0.02138 0.01037 -0.04967 D12 -1.09958 -0.00021 0.00988 -0.04297 -0.03311 -1.13269 D13 2.07999 0.00012 -0.01024 0.01999 0.00978 2.08977 D14 0.89061 -0.00016 0.00891 -0.04132 -0.03243 0.85818 D15 -2.21301 0.00017 -0.01121 0.02164 0.01046 -2.20254 D16 -3.14074 0.00003 -0.00094 -0.00118 -0.00212 3.14033 D17 -1.04784 0.00001 -0.00141 -0.00137 -0.00278 -1.05063 D18 1.04972 0.00000 -0.00127 -0.00165 -0.00293 1.04679 D19 1.01747 -0.00001 -0.00044 -0.00246 -0.00290 1.01457 D20 3.11036 -0.00003 -0.00092 -0.00265 -0.00357 3.10680 D21 -1.07526 -0.00003 -0.00078 -0.00293 -0.00371 -1.07897 D22 -1.01250 0.00001 -0.00082 -0.00193 -0.00275 -1.01525 D23 1.08039 -0.00001 -0.00129 -0.00212 -0.00341 1.07698 D24 -3.10523 -0.00002 -0.00115 -0.00240 -0.00355 -3.10879 D25 0.46073 -0.00167 -0.06310 -0.01713 -0.08196 0.37877 D26 2.85673 0.00176 0.04408 0.05754 0.10324 2.95997 D27 -2.71808 -0.00197 -0.04329 -0.07873 -0.12364 -2.84172 D28 -0.32208 0.00145 0.06390 -0.00406 0.06156 -0.26052 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.133245 0.001800 NO RMS Displacement 0.030335 0.001200 NO Predicted change in Energy=-3.759376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000151 -0.042588 -0.000656 2 6 0 -0.000460 0.003264 1.524850 3 6 0 1.412410 0.014275 2.109159 4 1 0 1.385264 0.048487 3.200385 5 1 0 1.971179 -0.881086 1.820976 6 1 0 1.981525 0.882834 1.765588 7 1 0 -0.550445 0.888085 1.854264 8 1 0 -0.560019 -0.853208 1.907172 9 6 0 -1.394131 -0.072038 -0.612481 10 7 0 -1.423596 0.049854 -1.988641 11 1 0 -0.601374 -0.178677 -2.521426 12 1 0 -2.317232 -0.131194 -2.418312 13 8 0 -2.415568 -0.110639 0.042040 14 1 0 0.542215 -0.929159 -0.353259 15 1 0 0.538449 0.818996 -0.412111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526195 0.000000 3 C 2.539494 1.528967 0.000000 4 H 3.489054 2.174786 1.092100 0.000000 5 H 2.811828 2.181084 1.094049 1.763568 0.000000 6 H 2.811026 2.181711 1.093769 1.763606 1.764820 7 H 2.147099 1.092660 2.163634 2.502785 3.080529 8 H 2.147254 1.092163 2.164209 2.503913 2.532819 9 C 1.522899 2.552680 3.910428 4.719907 4.231027 10 N 2.446974 3.791056 4.983589 5.900482 5.186938 11 H 2.595117 4.094697 5.053204 6.061143 5.095867 12 H 3.350100 4.575372 5.867655 6.731308 6.076542 13 O 2.417054 2.836273 4.352241 4.944369 4.796014 14 H 1.097347 2.165918 2.776834 3.780861 2.602220 15 H 1.096078 2.169714 2.787147 3.789580 3.151139 6 7 8 9 10 6 H 0.000000 7 H 2.533528 0.000000 8 H 3.081126 1.742123 0.000000 9 C 4.238166 2.778214 2.766699 0.000000 10 N 5.136433 4.029012 4.091288 1.381861 0.000000 11 H 5.116313 4.504136 4.479864 2.069760 1.006050 12 H 6.083796 4.734487 4.724289 2.028949 1.007958 13 O 4.826182 2.785730 2.733713 1.213764 2.265708 14 H 3.137587 3.060954 2.515996 2.133375 2.738129 15 H 2.613220 2.515337 3.063000 2.137511 2.631852 11 12 13 14 15 11 H 0.000000 12 H 1.719609 0.000000 13 O 3.141224 2.462402 0.000000 14 H 2.563585 3.616300 3.094304 0.000000 15 H 2.596874 3.616989 3.129967 1.749150 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216019 -0.550070 0.033411 2 6 0 1.371151 0.445323 -0.030871 3 6 0 2.736533 -0.242143 -0.001507 4 1 0 3.545395 0.490040 -0.049799 5 1 0 2.871886 -0.823242 0.915524 6 1 0 2.859261 -0.926004 -0.846257 7 1 0 1.272617 1.047061 -0.937572 8 1 0 1.284158 1.146865 0.801651 9 6 0 -1.158289 0.105976 0.023431 10 7 0 -2.217853 -0.774701 -0.082739 11 1 0 -2.087077 -1.737076 0.179689 12 1 0 -3.129177 -0.373337 0.073389 13 8 0 -1.330439 1.307464 0.019808 14 1 0 0.291801 -1.160904 0.941877 15 1 0 0.267134 -1.254729 -0.804581 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7792490 1.8212675 1.5529742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.3606182003 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.08D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.002186 -0.000169 -0.000376 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942546223 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000612710 -0.002055874 -0.000103864 2 6 -0.000026248 -0.000035847 0.000066812 3 6 -0.000026513 -0.000158970 -0.000007199 4 1 -0.000003913 0.000026526 0.000007935 5 1 -0.000001489 0.000042157 0.000012579 6 1 0.000035148 0.000075036 -0.000026438 7 1 -0.000001030 -0.000015288 -0.000030330 8 1 -0.000043362 -0.000035544 0.000046342 9 6 0.001177205 0.007710554 -0.004846820 10 7 -0.000272847 -0.003008198 0.007113027 11 1 0.000834565 0.000170180 -0.001806269 12 1 -0.000726401 -0.000070448 -0.001888515 13 8 -0.001489131 -0.002409177 0.001191614 14 1 0.000365382 -0.000129187 0.000273364 15 1 -0.000434077 -0.000105919 -0.000002236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007710554 RMS 0.001924487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003656995 RMS 0.000765280 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.41D-04 DEPred=-3.76D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4079D-01 Trust test= 9.06D-01 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00381 0.00411 0.00431 0.00741 0.02087 Eigenvalues --- 0.02709 0.03543 0.03934 0.04833 0.05282 Eigenvalues --- 0.05450 0.05498 0.08355 0.09600 0.12216 Eigenvalues --- 0.13041 0.15930 0.16000 0.16000 0.16001 Eigenvalues --- 0.16190 0.21871 0.21930 0.24964 0.25070 Eigenvalues --- 0.29510 0.29729 0.29920 0.33705 0.33893 Eigenvalues --- 0.34202 0.34248 0.34387 0.34434 0.34534 Eigenvalues --- 0.34567 0.38792 0.54597 0.97530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.30181930D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.54536 -0.54536 Iteration 1 RMS(Cart)= 0.02157966 RMS(Int)= 0.00224030 Iteration 2 RMS(Cart)= 0.00133616 RMS(Int)= 0.00178124 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00178124 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00178124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88409 0.00007 -0.00006 0.00017 0.00011 2.88420 R2 2.87786 0.00049 -0.00032 0.00124 0.00092 2.87878 R3 2.07369 0.00020 -0.00023 0.00023 0.00000 2.07369 R4 2.07129 -0.00030 0.00038 -0.00058 -0.00021 2.07108 R5 2.88933 -0.00000 -0.00001 -0.00002 -0.00003 2.88930 R6 2.06483 -0.00002 0.00012 0.00004 0.00016 2.06499 R7 2.06389 0.00007 -0.00011 -0.00000 -0.00012 2.06377 R8 2.06377 0.00001 0.00001 -0.00000 0.00001 2.06378 R9 2.06745 -0.00004 0.00005 -0.00002 0.00003 2.06748 R10 2.06692 0.00009 -0.00008 0.00006 -0.00002 2.06690 R11 2.61134 -0.00366 -0.00323 -0.00729 -0.01052 2.60082 R12 2.29368 0.00197 -0.00058 0.00143 0.00084 2.29453 R13 1.90116 0.00160 -0.00241 -0.00624 -0.00865 1.89251 R14 1.90477 0.00146 -0.00336 -0.00321 -0.00657 1.89820 A1 1.98426 -0.00019 0.00005 -0.00091 -0.00086 1.98340 A2 1.92373 -0.00028 0.00039 -0.00085 -0.00046 1.92326 A3 1.93029 0.00023 -0.00104 -0.00038 -0.00143 1.92886 A4 1.88341 0.00047 -0.00117 0.00376 0.00259 1.88600 A5 1.89022 -0.00025 0.00170 -0.00245 -0.00075 1.88948 A6 1.84612 0.00004 0.00009 0.00104 0.00113 1.84725 A7 1.96258 -0.00001 0.00024 0.00011 0.00034 1.96292 A8 1.90273 -0.00003 0.00027 -0.00012 0.00015 1.90288 A9 1.90344 0.00003 -0.00033 0.00009 -0.00024 1.90320 A10 1.92206 0.00002 -0.00012 -0.00015 -0.00026 1.92179 A11 1.92336 -0.00000 -0.00011 0.00014 0.00002 1.92338 A12 1.84587 -0.00001 0.00004 -0.00007 -0.00003 1.84584 A13 1.93811 -0.00001 0.00011 0.00002 0.00013 1.93825 A14 1.94485 0.00004 -0.00047 -0.00013 -0.00059 1.94426 A15 1.94603 -0.00002 0.00030 0.00012 0.00043 1.94646 A16 1.87710 0.00000 -0.00010 0.00013 0.00003 1.87713 A17 1.87750 -0.00000 0.00013 -0.00014 -0.00001 1.87750 A18 1.87695 -0.00001 0.00003 -0.00001 0.00001 1.87696 A19 2.00194 0.00044 -0.00121 0.00460 0.00116 2.00310 A20 2.15849 -0.00045 0.00197 0.00232 0.00205 2.16054 A21 2.11986 0.00015 -0.00199 0.00328 -0.00095 2.11891 A22 2.08281 0.00093 0.01571 0.01488 0.02292 2.10573 A23 2.01261 0.00137 0.00850 0.01303 0.01381 2.02642 A24 2.04658 -0.00152 0.03489 0.01509 0.04169 2.08827 D1 3.12903 0.00019 -0.00385 0.00191 -0.00194 3.12709 D2 -1.01744 0.00019 -0.00365 0.00171 -0.00194 -1.01939 D3 0.99015 0.00018 -0.00363 0.00161 -0.00203 0.98813 D4 1.01195 -0.00008 -0.00266 -0.00170 -0.00436 1.00759 D5 -3.13453 -0.00008 -0.00246 -0.00190 -0.00436 -3.13889 D6 -1.12693 -0.00009 -0.00244 -0.00200 -0.00444 -1.13137 D7 -1.02330 -0.00010 -0.00238 -0.00222 -0.00460 -1.02791 D8 1.11341 -0.00010 -0.00218 -0.00243 -0.00461 1.10880 D9 3.12100 -0.00011 -0.00216 -0.00253 -0.00469 3.11631 D10 3.01105 0.00103 -0.01774 0.06788 0.05015 3.06121 D11 -0.04967 -0.00093 0.00566 -0.07428 -0.06863 -0.11830 D12 -1.13269 0.00088 -0.01806 0.06893 0.05087 -1.08182 D13 2.08977 -0.00108 0.00533 -0.07323 -0.06790 2.02187 D14 0.85818 0.00105 -0.01769 0.07081 0.05313 0.91131 D15 -2.20254 -0.00091 0.00571 -0.07134 -0.06565 -2.26819 D16 3.14033 -0.00003 -0.00116 -0.00118 -0.00234 3.13799 D17 -1.05063 -0.00001 -0.00152 -0.00109 -0.00260 -1.05323 D18 1.04679 -0.00001 -0.00160 -0.00111 -0.00270 1.04409 D19 1.01457 -0.00001 -0.00158 -0.00099 -0.00257 1.01199 D20 3.10680 0.00001 -0.00194 -0.00090 -0.00284 3.10396 D21 -1.07897 0.00002 -0.00202 -0.00092 -0.00294 -1.08191 D22 -1.01525 -0.00001 -0.00150 -0.00090 -0.00239 -1.01764 D23 1.07698 0.00001 -0.00186 -0.00080 -0.00266 1.07432 D24 -3.10879 0.00001 -0.00194 -0.00082 -0.00276 -3.11155 D25 0.37877 -0.00153 -0.04470 -0.11936 -0.16535 0.21341 D26 2.95997 -0.00064 0.05630 -0.03714 0.02055 2.98052 D27 -2.84172 0.00035 -0.06743 0.01928 -0.04955 -2.89127 D28 -0.26052 0.00124 0.03357 0.10149 0.13636 -0.12416 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.095507 0.001800 NO RMS Displacement 0.021470 0.001200 NO Predicted change in Energy=-3.880033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000966 -0.034350 -0.001200 2 6 0 -0.000322 0.013404 1.524304 3 6 0 1.412642 0.008616 2.108431 4 1 0 1.386227 0.046883 3.199545 5 1 0 1.959452 -0.895032 1.823136 6 1 0 1.993078 0.868412 1.761808 7 1 0 -0.539767 0.905043 1.853044 8 1 0 -0.569780 -0.835962 1.907679 9 6 0 -1.396762 -0.050902 -0.611264 10 7 0 -1.425888 0.006512 -1.986051 11 1 0 -0.589704 -0.128137 -2.520482 12 1 0 -2.320577 -0.147306 -2.415999 13 8 0 -2.417137 -0.147817 0.039697 14 1 0 0.534442 -0.925458 -0.352536 15 1 0 0.543429 0.823299 -0.412563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526251 0.000000 3 C 2.539818 1.528952 0.000000 4 H 3.489365 2.174872 1.092104 0.000000 5 H 2.812865 2.180658 1.094063 1.763602 0.000000 6 H 2.810585 2.181992 1.093756 1.763594 1.764830 7 H 2.147320 1.092745 2.163494 2.501790 3.080140 8 H 2.147080 1.092100 2.164165 2.504854 2.531333 9 C 1.523384 2.552417 3.910631 4.719836 4.231197 10 N 2.443707 3.788783 4.982172 5.899154 5.175249 11 H 2.588859 4.089951 5.045288 6.054225 5.094442 12 H 3.350315 4.575522 5.867853 6.731451 6.070255 13 O 2.419180 2.840959 4.355610 4.948547 4.784717 14 H 1.097347 2.165632 2.774904 3.779982 2.600986 15 H 1.095969 2.168651 2.788306 3.789519 3.155334 6 7 8 9 10 6 H 0.000000 7 H 2.534752 0.000000 8 H 3.081300 1.742121 0.000000 9 C 4.238823 2.778684 2.765012 0.000000 10 N 5.145740 4.041189 4.074778 1.376294 0.000000 11 H 5.099204 4.494183 4.484420 2.074228 1.001473 12 H 6.090433 4.743780 4.715266 2.029728 1.004482 13 O 4.842353 2.814473 2.715811 1.214211 2.260541 14 H 3.133056 3.060922 2.517120 2.135728 2.716584 15 H 2.613696 2.512562 3.062010 2.137300 2.649757 11 12 13 14 15 11 H 0.000000 12 H 1.734129 0.000000 13 O 3.145539 2.457594 0.000000 14 H 2.568932 3.607566 3.077400 0.000000 15 H 2.575373 3.627445 3.148421 1.749810 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216284 -0.550276 0.023186 2 6 0 1.371374 0.445054 -0.044093 3 6 0 2.737057 -0.239973 0.013703 4 1 0 3.545733 0.492068 -0.039677 5 1 0 2.862306 -0.802737 0.943532 6 1 0 2.870197 -0.940190 -0.815919 7 1 0 1.283578 1.031161 -0.962169 8 1 0 1.273400 1.160592 0.775108 9 6 0 -1.158181 0.105690 -0.012222 10 7 0 -2.215978 -0.773840 -0.053162 11 1 0 -2.075851 -1.749502 0.124033 12 1 0 -3.129040 -0.372976 0.067707 13 8 0 -1.334860 1.306144 0.032529 14 1 0 0.284357 -1.148134 0.940848 15 1 0 0.276850 -1.265525 -0.805003 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7959031 1.8211427 1.5528874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4582906758 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.06D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002067 0.000315 -0.000439 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942560359 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000286478 0.002551091 0.000443731 2 6 -0.000000592 0.000140709 0.000136172 3 6 -0.000035419 -0.000148306 -0.000019605 4 1 -0.000004013 -0.000008775 0.000006722 5 1 0.000022784 0.000048880 0.000018984 6 1 0.000036082 0.000091707 -0.000027888 7 1 0.000015033 0.000016354 0.000048408 8 1 -0.000061830 -0.000013030 -0.000062577 9 6 0.002286548 -0.007942326 -0.005996397 10 7 -0.001035409 0.003024312 0.010746536 11 1 0.002447897 -0.000072307 -0.003981386 12 1 -0.001749185 -0.000894577 -0.003819991 13 8 -0.002023848 0.003188805 0.002366445 14 1 -0.000699309 -0.000031660 -0.000098073 15 1 0.000514784 0.000049123 0.000238918 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746536 RMS 0.002572658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004178184 RMS 0.001090137 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.41D-05 DEPred=-3.88D-04 R= 3.64D-02 Trust test= 3.64D-02 RLast= 2.71D-01 DXMaxT set to 3.20D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00408 0.00422 0.00624 0.02160 Eigenvalues --- 0.03535 0.03648 0.04390 0.04833 0.05289 Eigenvalues --- 0.05450 0.05498 0.08358 0.09587 0.12220 Eigenvalues --- 0.13207 0.15974 0.16000 0.16000 0.16001 Eigenvalues --- 0.16627 0.21871 0.21932 0.25053 0.25229 Eigenvalues --- 0.29510 0.29730 0.29918 0.33761 0.34194 Eigenvalues --- 0.34246 0.34380 0.34429 0.34475 0.34534 Eigenvalues --- 0.34567 0.40126 0.55005 0.98141 RFO step: Lambda=-1.81851909D-04 EMin= 3.81064521D-03 Quartic linear search produced a step of -0.49497. Iteration 1 RMS(Cart)= 0.01276412 RMS(Int)= 0.00058568 Iteration 2 RMS(Cart)= 0.00025516 RMS(Int)= 0.00056200 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00056200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88420 0.00010 -0.00005 0.00024 0.00019 2.88438 R2 2.87878 0.00037 -0.00045 0.00147 0.00101 2.87979 R3 2.07369 -0.00028 -0.00000 -0.00016 -0.00016 2.07352 R4 2.07108 0.00020 0.00010 -0.00008 0.00003 2.07111 R5 2.88930 0.00001 0.00001 0.00000 0.00002 2.88932 R6 2.06499 0.00002 -0.00008 0.00005 -0.00003 2.06496 R7 2.06377 0.00002 0.00006 0.00005 0.00011 2.06388 R8 2.06378 0.00001 -0.00000 0.00002 0.00001 2.06379 R9 2.06748 -0.00003 -0.00001 -0.00007 -0.00008 2.06740 R10 2.06690 0.00010 0.00001 0.00022 0.00023 2.06713 R11 2.60082 -0.00285 0.00521 -0.00851 -0.00331 2.59751 R12 2.29453 0.00271 -0.00042 0.00242 0.00200 2.29652 R13 1.89251 0.00418 0.00428 0.00499 0.00927 1.90178 R14 1.89820 0.00333 0.00325 0.00370 0.00695 1.90515 A1 1.98340 -0.00005 0.00043 -0.00093 -0.00051 1.98289 A2 1.92326 0.00033 0.00023 -0.00065 -0.00043 1.92284 A3 1.92886 -0.00036 0.00071 -0.00054 0.00017 1.92903 A4 1.88600 -0.00057 -0.00128 -0.00075 -0.00204 1.88396 A5 1.88948 0.00058 0.00037 0.00173 0.00210 1.89157 A6 1.84725 0.00007 -0.00056 0.00134 0.00078 1.84803 A7 1.96292 -0.00002 -0.00017 0.00003 -0.00014 1.96277 A8 1.90288 0.00006 -0.00007 0.00013 0.00005 1.90293 A9 1.90320 -0.00008 0.00012 -0.00030 -0.00018 1.90302 A10 1.92179 -0.00004 0.00013 -0.00011 0.00002 1.92181 A11 1.92338 0.00007 -0.00001 0.00031 0.00030 1.92368 A12 1.84584 -0.00000 0.00001 -0.00005 -0.00004 1.84580 A13 1.93825 -0.00001 -0.00007 -0.00007 -0.00013 1.93811 A14 1.94426 0.00007 0.00029 0.00019 0.00048 1.94474 A15 1.94646 -0.00003 -0.00021 -0.00005 -0.00026 1.94620 A16 1.87713 -0.00002 -0.00001 0.00005 0.00003 1.87716 A17 1.87750 0.00001 0.00000 -0.00010 -0.00009 1.87740 A18 1.87696 -0.00002 -0.00001 -0.00003 -0.00004 1.87692 A19 2.00310 0.00039 -0.00058 0.00129 0.00126 2.00436 A20 2.16054 -0.00111 -0.00101 -0.00264 -0.00311 2.15743 A21 2.11891 0.00080 0.00047 0.00130 0.00232 2.12123 A22 2.10573 0.00119 -0.01134 0.01515 0.00627 2.11200 A23 2.02642 0.00220 -0.00684 0.01578 0.01143 2.03785 A24 2.08827 -0.00297 -0.02064 0.00369 -0.01429 2.07397 D1 3.12709 -0.00032 0.00096 -0.00243 -0.00147 3.12562 D2 -1.01939 -0.00034 0.00096 -0.00247 -0.00150 -1.02089 D3 0.98813 -0.00035 0.00100 -0.00262 -0.00162 0.98651 D4 1.00759 0.00021 0.00216 -0.00032 0.00183 1.00943 D5 -3.13889 0.00019 0.00216 -0.00036 0.00180 -3.13709 D6 -1.13137 0.00018 0.00220 -0.00051 0.00169 -1.12969 D7 -1.02791 0.00014 0.00228 -0.00125 0.00103 -1.02687 D8 1.10880 0.00013 0.00228 -0.00128 0.00100 1.10980 D9 3.11631 0.00012 0.00232 -0.00144 0.00088 3.11720 D10 3.06121 -0.00131 -0.02482 -0.00829 -0.03310 3.02811 D11 -0.11830 0.00115 0.03397 -0.00989 0.02406 -0.09423 D12 -1.08182 -0.00133 -0.02518 -0.01029 -0.03546 -1.11728 D13 2.02187 0.00113 0.03361 -0.01190 0.02170 2.04357 D14 0.91131 -0.00125 -0.02630 -0.00824 -0.03452 0.87679 D15 -2.26819 0.00121 0.03249 -0.00984 0.02264 -2.24555 D16 3.13799 0.00003 0.00116 0.00005 0.00121 3.13920 D17 -1.05323 0.00004 0.00129 0.00020 0.00149 -1.05174 D18 1.04409 0.00005 0.00134 0.00025 0.00159 1.04568 D19 1.01199 -0.00001 0.00127 -0.00005 0.00123 1.01322 D20 3.10396 0.00000 0.00141 0.00010 0.00150 3.10546 D21 -1.08191 0.00001 0.00145 0.00015 0.00161 -1.08030 D22 -1.01764 -0.00003 0.00118 -0.00010 0.00109 -1.01656 D23 1.07432 -0.00001 0.00132 0.00005 0.00136 1.07568 D24 -3.11155 -0.00001 0.00137 0.00010 0.00147 -3.11008 D25 0.21341 0.00051 0.08185 -0.06698 0.01531 0.22872 D26 2.98052 0.00105 -0.01017 0.03275 0.02219 3.00271 D27 -2.89127 -0.00184 0.02452 -0.06533 -0.04042 -2.93168 D28 -0.12416 -0.00130 -0.06749 0.03441 -0.03353 -0.15769 Item Value Threshold Converged? Maximum Force 0.004178 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.045784 0.001800 NO RMS Displacement 0.012762 0.001200 NO Predicted change in Energy=-2.590716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000540 -0.048458 -0.000625 2 6 0 0.000020 0.010652 1.524580 3 6 0 1.412684 0.013795 2.109467 4 1 0 1.385420 0.058881 3.200305 5 1 0 1.962847 -0.889656 1.830225 6 1 0 1.990447 0.873510 1.757829 7 1 0 -0.541863 0.903331 1.846366 8 1 0 -0.567738 -0.837306 1.913718 9 6 0 -1.395589 -0.075130 -0.610904 10 7 0 -1.428146 0.013010 -1.982233 11 1 0 -0.592219 -0.107535 -2.529498 12 1 0 -2.323235 -0.125751 -2.424894 13 8 0 -2.415587 -0.147187 0.045822 14 1 0 0.536877 -0.941826 -0.344454 15 1 0 0.543909 0.806876 -0.418154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526350 0.000000 3 C 2.539786 1.528961 0.000000 4 H 3.489322 2.174791 1.092110 0.000000 5 H 2.812521 2.180978 1.094020 1.763595 0.000000 6 H 2.811035 2.181910 1.093878 1.763637 1.764868 7 H 2.147436 1.092731 2.163505 2.502132 3.080363 8 H 2.147075 1.092159 2.164431 2.504652 2.532503 9 C 1.523919 2.552523 3.910847 4.719882 4.231035 10 N 2.443705 3.786476 4.981197 5.897200 5.181552 11 H 2.598086 4.098812 5.055131 6.063777 5.113439 12 H 3.359016 4.584153 5.876818 6.740258 6.087700 13 O 2.418589 2.836687 4.352034 4.943772 4.786025 14 H 1.097261 2.165344 2.775243 3.779783 2.601027 15 H 1.095983 2.168871 2.787941 3.789576 3.153857 6 7 8 9 10 6 H 0.000000 7 H 2.534033 0.000000 8 H 3.081478 1.742132 0.000000 9 C 4.239819 2.779283 2.764049 0.000000 10 N 5.139583 4.029435 4.079433 1.374544 0.000000 11 H 5.100372 4.491389 4.502814 2.080254 1.006381 12 H 6.091104 4.740882 4.734093 2.038050 1.008160 13 O 4.835900 2.802925 2.716587 1.215268 2.261351 14 H 3.134949 3.060715 2.516036 2.134615 2.730448 15 H 2.613774 2.513216 3.062143 2.139332 2.639237 11 12 13 14 15 11 H 0.000000 12 H 1.734269 0.000000 13 O 3.155711 2.472534 0.000000 14 H 2.597175 3.629662 3.082338 0.000000 15 H 2.566069 3.621783 3.143903 1.750269 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216093 -0.551389 0.035266 2 6 0 1.370439 0.444028 -0.044560 3 6 0 2.736622 -0.240569 0.006369 4 1 0 3.544687 0.491555 -0.054711 5 1 0 2.868509 -0.800696 0.936822 6 1 0 2.864311 -0.943135 -0.822284 7 1 0 1.275946 1.026181 -0.964467 8 1 0 1.277873 1.163069 0.772277 9 6 0 -1.158918 0.105104 0.008913 10 7 0 -2.215794 -0.770893 -0.061903 11 1 0 -2.085330 -1.755119 0.102666 12 1 0 -3.138460 -0.378493 0.043433 13 8 0 -1.330505 1.308058 0.027171 14 1 0 0.290274 -1.143739 0.955917 15 1 0 0.271373 -1.270886 -0.789625 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7873689 1.8220254 1.5533770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4091053284 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.07D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000493 -0.000189 0.000317 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942854411 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000230011 -0.000032744 0.000016519 2 6 -0.000059860 0.000035756 0.000086750 3 6 -0.000013311 -0.000064463 -0.000034884 4 1 -0.000002387 0.000006998 0.000006161 5 1 0.000006752 0.000024862 0.000004625 6 1 0.000017615 0.000034266 -0.000004758 7 1 0.000008096 -0.000002353 0.000019112 8 1 -0.000015462 0.000022617 -0.000041043 9 6 0.000895755 0.000215992 -0.003447342 10 7 -0.000117090 -0.000245718 0.004424897 11 1 -0.000577855 0.000199670 -0.000782413 12 1 0.000538716 -0.000220018 -0.001254213 13 8 -0.000883173 0.000081437 0.000905992 14 1 -0.000109093 -0.000031519 0.000036789 15 1 0.000081285 -0.000024780 0.000063805 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424897 RMS 0.000906703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396038 RMS 0.000417194 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.94D-04 DEPred=-2.59D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 5.3884D-01 2.8743D-01 Trust test= 1.14D+00 RLast= 9.58D-02 DXMaxT set to 3.20D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00399 0.00414 0.00639 0.02166 Eigenvalues --- 0.03539 0.03725 0.04423 0.04833 0.05290 Eigenvalues --- 0.05450 0.05499 0.08357 0.09581 0.12216 Eigenvalues --- 0.13125 0.15016 0.15994 0.16000 0.16001 Eigenvalues --- 0.16002 0.21872 0.21935 0.25055 0.25067 Eigenvalues --- 0.29510 0.29729 0.29903 0.33758 0.34199 Eigenvalues --- 0.34249 0.34383 0.34433 0.34534 0.34567 Eigenvalues --- 0.35057 0.41827 0.51605 0.96810 RFO step: Lambda=-7.00790086D-05 EMin= 3.81297624D-03 Quartic linear search produced a step of 0.13539. Iteration 1 RMS(Cart)= 0.01364242 RMS(Int)= 0.00035720 Iteration 2 RMS(Cart)= 0.00029612 RMS(Int)= 0.00016028 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88438 0.00004 0.00003 0.00016 0.00018 2.88456 R2 2.87979 0.00019 0.00014 0.00094 0.00108 2.88087 R3 2.07352 -0.00004 -0.00002 -0.00020 -0.00022 2.07330 R4 2.07111 -0.00000 0.00000 0.00004 0.00004 2.07115 R5 2.88932 -0.00000 0.00000 -0.00002 -0.00002 2.88930 R6 2.06496 -0.00000 -0.00000 0.00004 0.00003 2.06500 R7 2.06388 -0.00002 0.00001 -0.00014 -0.00013 2.06376 R8 2.06379 0.00001 0.00000 0.00002 0.00002 2.06381 R9 2.06740 -0.00002 -0.00001 -0.00005 -0.00006 2.06733 R10 2.06713 0.00004 0.00003 0.00013 0.00016 2.06729 R11 2.59751 -0.00240 -0.00045 -0.00819 -0.00864 2.58887 R12 2.29652 0.00123 0.00027 0.00180 0.00207 2.29859 R13 1.90178 -0.00008 0.00126 -0.00244 -0.00119 1.90060 R14 1.90515 0.00010 0.00094 -0.00113 -0.00019 1.90496 A1 1.98289 -0.00011 -0.00007 -0.00097 -0.00104 1.98185 A2 1.92284 0.00005 -0.00006 -0.00019 -0.00025 1.92259 A3 1.92903 -0.00005 0.00002 -0.00057 -0.00054 1.92849 A4 1.88396 -0.00004 -0.00028 -0.00100 -0.00128 1.88269 A5 1.89157 0.00015 0.00028 0.00211 0.00240 1.89397 A6 1.84803 0.00001 0.00011 0.00075 0.00086 1.84889 A7 1.96277 -0.00004 -0.00002 -0.00018 -0.00020 1.96258 A8 1.90293 0.00004 0.00001 0.00040 0.00041 1.90334 A9 1.90302 -0.00003 -0.00002 -0.00051 -0.00054 1.90248 A10 1.92181 -0.00001 0.00000 -0.00011 -0.00010 1.92171 A11 1.92368 0.00005 0.00004 0.00044 0.00048 1.92415 A12 1.84580 -0.00001 -0.00001 -0.00003 -0.00004 1.84576 A13 1.93811 -0.00001 -0.00002 -0.00007 -0.00008 1.93803 A14 1.94474 0.00003 0.00007 0.00014 0.00020 1.94495 A15 1.94620 -0.00001 -0.00003 0.00004 0.00000 1.94620 A16 1.87716 -0.00000 0.00000 0.00005 0.00006 1.87722 A17 1.87740 -0.00000 -0.00001 -0.00012 -0.00014 1.87727 A18 1.87692 -0.00001 -0.00001 -0.00005 -0.00005 1.87687 A19 2.00436 0.00012 0.00017 0.00058 0.00069 2.00505 A20 2.15743 -0.00038 -0.00042 -0.00162 -0.00210 2.15533 A21 2.12123 0.00026 0.00031 0.00121 0.00145 2.12268 A22 2.11200 0.00051 0.00085 0.01015 0.01027 2.12227 A23 2.03785 0.00113 0.00155 0.01289 0.01371 2.05156 A24 2.07397 -0.00148 -0.00194 -0.00130 -0.00400 2.06997 D1 3.12562 -0.00005 -0.00020 -0.00235 -0.00255 3.12307 D2 -1.02089 -0.00006 -0.00020 -0.00232 -0.00253 -1.02342 D3 0.98651 -0.00006 -0.00022 -0.00242 -0.00264 0.98386 D4 1.00943 0.00004 0.00025 -0.00025 0.00000 1.00943 D5 -3.13709 0.00003 0.00024 -0.00022 0.00002 -3.13706 D6 -1.12969 0.00003 0.00023 -0.00032 -0.00009 -1.12978 D7 -1.02687 0.00003 0.00014 -0.00071 -0.00057 -1.02745 D8 1.10980 0.00002 0.00013 -0.00069 -0.00055 1.10925 D9 3.11720 0.00001 0.00012 -0.00078 -0.00067 3.11653 D10 3.02811 -0.00004 -0.00448 -0.00776 -0.01224 3.01587 D11 -0.09423 -0.00003 0.00326 -0.01792 -0.01467 -0.10890 D12 -1.11728 -0.00008 -0.00480 -0.00937 -0.01417 -1.13144 D13 2.04357 -0.00006 0.00294 -0.01953 -0.01660 2.02697 D14 0.87679 -0.00001 -0.00467 -0.00793 -0.01260 0.86418 D15 -2.24555 0.00001 0.00306 -0.01809 -0.01503 -2.26059 D16 3.13920 0.00001 0.00016 0.00058 0.00074 3.13994 D17 -1.05174 0.00002 0.00020 0.00069 0.00089 -1.05085 D18 1.04568 0.00002 0.00022 0.00075 0.00097 1.04665 D19 1.01322 -0.00001 0.00017 0.00026 0.00043 1.01365 D20 3.10546 0.00000 0.00020 0.00038 0.00058 3.10604 D21 -1.08030 0.00001 0.00022 0.00044 0.00066 -1.07965 D22 -1.01656 -0.00002 0.00015 0.00011 0.00025 -1.01630 D23 1.07568 -0.00001 0.00018 0.00022 0.00041 1.07609 D24 -3.11008 -0.00000 0.00020 0.00028 0.00048 -3.10960 D25 0.22872 -0.00026 0.00207 -0.05239 -0.05041 0.17831 D26 3.00271 -0.00010 0.00300 0.01200 0.01511 3.01782 D27 -2.93168 -0.00028 -0.00547 -0.04250 -0.04807 -2.97975 D28 -0.15769 -0.00012 -0.00454 0.02189 0.01744 -0.14024 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.079483 0.001800 NO RMS Displacement 0.013671 0.001200 NO Predicted change in Energy=-3.943703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001397 -0.057200 -0.000918 2 6 0 0.000076 0.013583 1.523884 3 6 0 1.412451 0.015618 2.109451 4 1 0 1.384732 0.068401 3.199946 5 1 0 1.959644 -0.891594 1.836777 6 1 0 1.993507 0.870930 1.752285 7 1 0 -0.538454 0.910724 1.838882 8 1 0 -0.571437 -0.829212 1.918519 9 6 0 -1.395574 -0.086542 -0.610579 10 7 0 -1.430202 0.006010 -1.976983 11 1 0 -0.594077 -0.065475 -2.531351 12 1 0 -2.321881 -0.119041 -2.430254 13 8 0 -2.414287 -0.167046 0.049180 14 1 0 0.534429 -0.955252 -0.337227 15 1 0 0.548041 0.793301 -0.424065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526445 0.000000 3 C 2.539692 1.528953 0.000000 4 H 3.489258 2.174732 1.092123 0.000000 5 H 2.812129 2.181090 1.093986 1.763616 0.000000 6 H 2.811343 2.181967 1.093961 1.763627 1.764873 7 H 2.147831 1.092749 2.163435 2.502128 3.080397 8 H 2.146714 1.092092 2.164718 2.504867 2.533169 9 C 1.524491 2.552214 3.910755 4.719556 4.230266 10 N 2.440963 3.781775 4.977922 5.893075 5.180880 11 H 2.599567 4.099293 5.056656 6.064765 5.126842 12 H 3.362011 4.587405 5.879820 6.743387 6.093919 13 O 2.418699 2.834877 4.349943 4.941185 4.780350 14 H 1.097143 2.165158 2.774841 3.779215 2.600305 15 H 1.096004 2.168579 2.787597 3.789325 3.153237 6 7 8 9 10 6 H 0.000000 7 H 2.533754 0.000000 8 H 3.081729 1.742069 0.000000 9 C 4.240961 2.780117 2.761720 0.000000 10 N 5.135885 4.021759 4.075538 1.369973 0.000000 11 H 5.091364 4.478281 4.514992 2.081395 1.005753 12 H 6.090669 4.739889 4.741331 2.042136 1.008060 13 O 4.838038 2.807734 2.707210 1.216363 2.259139 14 H 3.135269 3.060783 2.515395 2.134078 2.733605 15 H 2.613790 2.513004 3.061614 2.141624 2.635304 11 12 13 14 15 11 H 0.000000 12 H 1.731588 0.000000 13 O 3.159529 2.481620 0.000000 14 H 2.622863 3.638477 3.076606 0.000000 15 H 2.546092 3.618510 3.149860 1.750761 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215799 -0.552356 0.043177 2 6 0 1.369134 0.442939 -0.052946 3 6 0 2.735914 -0.239706 0.007107 4 1 0 3.543274 0.492197 -0.065157 5 1 0 2.868981 -0.786269 0.945386 6 1 0 2.863786 -0.954064 -0.811485 7 1 0 1.273524 1.011157 -0.981432 8 1 0 1.276092 1.173997 0.753008 9 6 0 -1.159683 0.104245 0.011576 10 7 0 -2.213407 -0.768331 -0.059866 11 1 0 -2.086944 -1.758475 0.063265 12 1 0 -3.142053 -0.385944 0.027200 13 8 0 -1.329081 1.308626 0.029176 14 1 0 0.291683 -1.130327 0.972647 15 1 0 0.271175 -1.283689 -0.771263 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7889112 1.8236693 1.5547798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4774643409 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.07D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001844 -0.000017 -0.000011 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942906451 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000069780 -0.000115481 0.000052891 2 6 -0.000001686 -0.000020411 0.000040934 3 6 -0.000005697 0.000011111 -0.000003499 4 1 0.000006948 0.000003340 0.000005541 5 1 -0.000003879 0.000002895 -0.000003686 6 1 0.000003014 -0.000000317 0.000006144 7 1 0.000007206 0.000015720 0.000007575 8 1 0.000002879 0.000026815 -0.000027941 9 6 0.000210193 0.000556330 -0.000638571 10 7 -0.000435320 -0.000231246 0.000980779 11 1 0.000144429 0.000073147 -0.000359262 12 1 0.000201658 -0.000022528 -0.000346938 13 8 -0.000211800 -0.000222700 0.000268950 14 1 -0.000037426 -0.000031448 0.000025809 15 1 0.000049700 -0.000045228 -0.000008727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980779 RMS 0.000234896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393077 RMS 0.000105995 Search for a local minimum. Step number 7 out of a maximum of 76 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 3 4 5 6 7 DE= -5.20D-05 DEPred=-3.94D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 5.3884D-01 2.5178D-01 Trust test= 1.32D+00 RLast= 8.39D-02 DXMaxT set to 3.20D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00299 0.00381 0.00412 0.00647 0.02162 Eigenvalues --- 0.03540 0.03791 0.04673 0.04833 0.05298 Eigenvalues --- 0.05449 0.05499 0.08355 0.09569 0.12210 Eigenvalues --- 0.13051 0.14053 0.15999 0.16000 0.16001 Eigenvalues --- 0.16052 0.21872 0.21940 0.24925 0.25071 Eigenvalues --- 0.29510 0.29729 0.29876 0.33759 0.34201 Eigenvalues --- 0.34250 0.34383 0.34433 0.34534 0.34567 Eigenvalues --- 0.35205 0.42478 0.52447 0.96388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.23616557D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87447 -0.87447 Iteration 1 RMS(Cart)= 0.01443510 RMS(Int)= 0.00032276 Iteration 2 RMS(Cart)= 0.00022454 RMS(Int)= 0.00022205 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88456 0.00003 0.00016 0.00004 0.00020 2.88476 R2 2.88087 0.00012 0.00095 0.00002 0.00097 2.88184 R3 2.07330 -0.00000 -0.00019 0.00004 -0.00015 2.07315 R4 2.07115 -0.00001 0.00004 0.00002 0.00006 2.07120 R5 2.88930 0.00000 -0.00001 0.00002 0.00001 2.88931 R6 2.06500 0.00001 0.00003 0.00006 0.00008 2.06508 R7 2.06376 -0.00003 -0.00011 -0.00008 -0.00019 2.06356 R8 2.06381 0.00001 0.00002 0.00001 0.00003 2.06384 R9 2.06733 -0.00000 -0.00006 0.00003 -0.00003 2.06731 R10 2.06729 -0.00000 0.00014 -0.00010 0.00004 2.06733 R11 2.58887 -0.00028 -0.00755 0.00330 -0.00426 2.58461 R12 2.29859 0.00034 0.00181 -0.00057 0.00124 2.29984 R13 1.90060 0.00031 -0.00104 0.00182 0.00078 1.90138 R14 1.90496 -0.00002 -0.00017 -0.00027 -0.00044 1.90452 A1 1.98185 0.00000 -0.00091 0.00060 -0.00031 1.98155 A2 1.92259 0.00001 -0.00022 0.00005 -0.00018 1.92241 A3 1.92849 -0.00002 -0.00048 0.00010 -0.00038 1.92811 A4 1.88269 -0.00003 -0.00112 -0.00035 -0.00146 1.88122 A5 1.89397 0.00004 0.00210 -0.00003 0.00207 1.89604 A6 1.84889 -0.00000 0.00075 -0.00046 0.00030 1.84919 A7 1.96258 0.00000 -0.00017 0.00018 0.00001 1.96259 A8 1.90334 0.00001 0.00036 -0.00013 0.00023 1.90357 A9 1.90248 -0.00002 -0.00047 0.00003 -0.00044 1.90204 A10 1.92171 -0.00001 -0.00009 -0.00016 -0.00025 1.92146 A11 1.92415 0.00002 0.00042 -0.00001 0.00040 1.92456 A12 1.84576 0.00000 -0.00003 0.00007 0.00004 1.84580 A13 1.93803 0.00001 -0.00007 0.00017 0.00009 1.93812 A14 1.94495 -0.00001 0.00018 -0.00026 -0.00008 1.94487 A15 1.94620 0.00001 0.00000 0.00010 0.00011 1.94631 A16 1.87722 0.00000 0.00005 -0.00003 0.00002 1.87724 A17 1.87727 -0.00001 -0.00012 0.00001 -0.00011 1.87716 A18 1.87687 -0.00000 -0.00005 0.00001 -0.00004 1.87683 A19 2.00505 0.00005 0.00060 -0.00005 0.00054 2.00558 A20 2.15533 -0.00015 -0.00184 0.00034 -0.00151 2.15382 A21 2.12268 0.00011 0.00127 -0.00019 0.00107 2.12375 A22 2.12227 0.00006 0.00898 -0.00264 0.00532 2.12760 A23 2.05156 0.00037 0.01199 -0.00281 0.00816 2.05971 A24 2.06997 -0.00039 -0.00350 0.00332 -0.00123 2.06874 D1 3.12307 -0.00002 -0.00223 -0.00052 -0.00275 3.12032 D2 -1.02342 -0.00003 -0.00221 -0.00068 -0.00290 -1.02631 D3 0.98386 -0.00003 -0.00231 -0.00065 -0.00296 0.98090 D4 1.00943 0.00001 0.00000 -0.00052 -0.00052 1.00891 D5 -3.13706 0.00000 0.00002 -0.00069 -0.00067 -3.13773 D6 -1.12978 0.00000 -0.00008 -0.00065 -0.00073 -1.13051 D7 -1.02745 0.00002 -0.00050 -0.00005 -0.00055 -1.02800 D8 1.10925 0.00001 -0.00048 -0.00022 -0.00070 1.10855 D9 3.11653 0.00001 -0.00058 -0.00018 -0.00076 3.11577 D10 3.01587 0.00003 -0.01070 -0.00578 -0.01648 2.99939 D11 -0.10890 -0.00012 -0.01283 -0.01192 -0.02475 -0.13365 D12 -1.13144 0.00003 -0.01239 -0.00557 -0.01796 -1.14941 D13 2.02697 -0.00012 -0.01451 -0.01172 -0.02623 2.00075 D14 0.86418 0.00003 -0.01102 -0.00630 -0.01732 0.84686 D15 -2.26059 -0.00012 -0.01315 -0.01244 -0.02559 -2.28617 D16 3.13994 0.00000 0.00065 -0.00014 0.00051 3.14045 D17 -1.05085 0.00001 0.00078 -0.00024 0.00054 -1.05031 D18 1.04665 0.00000 0.00085 -0.00034 0.00051 1.04716 D19 1.01365 0.00000 0.00037 0.00001 0.00038 1.01403 D20 3.10604 0.00000 0.00051 -0.00009 0.00042 3.10646 D21 -1.07965 0.00000 0.00057 -0.00019 0.00038 -1.07926 D22 -1.01630 -0.00000 0.00022 0.00002 0.00024 -1.01606 D23 1.07609 -0.00000 0.00036 -0.00008 0.00028 1.07637 D24 -3.10960 -0.00000 0.00042 -0.00018 0.00024 -3.10935 D25 0.17831 -0.00018 -0.04408 0.00378 -0.04042 0.13789 D26 3.01782 -0.00009 0.01321 -0.00359 0.00973 3.02756 D27 -2.97975 -0.00003 -0.04204 0.00980 -0.03234 -3.01210 D28 -0.14024 0.00005 0.01525 0.00244 0.01781 -0.12243 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.077397 0.001800 NO RMS Displacement 0.014442 0.001200 NO Predicted change in Energy=-1.111326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001761 -0.065806 -0.000907 2 6 0 0.000221 0.017465 1.523370 3 6 0 1.412371 0.017407 2.109495 4 1 0 1.384583 0.078730 3.199557 5 1 0 1.955345 -0.894436 1.843985 6 1 0 1.997666 0.867189 1.746043 7 1 0 -0.533893 0.919827 1.831044 8 1 0 -0.575757 -0.819228 1.924164 9 6 0 -1.395778 -0.097151 -0.610448 10 7 0 -1.432034 0.004487 -1.973903 11 1 0 -0.595149 -0.024518 -2.531715 12 1 0 -2.321286 -0.111678 -2.433742 13 8 0 -2.412987 -0.195205 0.050470 14 1 0 0.530984 -0.968875 -0.329442 15 1 0 0.552318 0.778996 -0.430424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526550 0.000000 3 C 2.539791 1.528957 0.000000 4 H 3.489420 2.174814 1.092139 0.000000 5 H 2.811893 2.181024 1.093972 1.763632 0.000000 6 H 2.811752 2.182063 1.093983 1.763588 1.764853 7 H 2.148125 1.092793 2.163293 2.502163 3.080264 8 H 2.146408 1.091990 2.164938 2.505173 2.533488 9 C 1.525005 2.552475 3.911127 4.719902 4.229649 10 N 2.439964 3.779211 4.976439 5.890970 5.182535 11 H 2.600576 4.098773 5.056948 6.064444 5.138923 12 H 3.364126 4.589641 5.881995 6.745649 6.099282 13 O 2.418758 2.835178 4.349500 4.940984 4.773672 14 H 1.097062 2.165061 2.774528 3.778881 2.599640 15 H 1.096033 2.168421 2.787633 3.789433 3.153061 6 7 8 9 10 6 H 0.000000 7 H 2.533532 0.000000 8 H 3.081921 1.742050 0.000000 9 C 4.242460 2.781721 2.760088 0.000000 10 N 5.132747 4.015236 4.075124 1.367719 0.000000 11 H 5.081047 4.464213 4.526234 2.082679 1.006167 12 H 6.089510 4.737845 4.747509 2.044793 1.007828 13 O 4.843295 2.818640 2.697322 1.217021 2.258369 14 H 3.135271 3.060859 2.515156 2.133373 2.739548 15 H 2.614157 2.512753 3.061202 2.143624 2.630560 11 12 13 14 15 11 H 0.000000 12 H 1.731111 0.000000 13 O 3.162491 2.487307 0.000000 14 H 2.647639 3.646685 3.067550 0.000000 15 H 2.525419 3.614442 3.158063 1.750915 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215748 -0.552174 0.052903 2 6 0 1.368569 0.441608 -0.064383 3 6 0 2.735763 -0.238947 0.008667 4 1 0 3.542759 0.491744 -0.078604 5 1 0 2.869473 -0.766549 0.957631 6 1 0 2.863764 -0.969510 -0.795504 7 1 0 1.272303 0.990707 -1.004288 8 1 0 1.275187 1.188797 0.726460 9 6 0 -1.160302 0.103952 0.012605 10 7 0 -2.212064 -0.767313 -0.060531 11 1 0 -2.086533 -1.761329 0.031918 12 1 0 -3.144263 -0.391097 0.011455 13 8 0 -1.328865 1.309060 0.033645 14 1 0 0.293032 -1.111197 0.993682 15 1 0 0.270973 -1.299497 -0.746939 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7860960 1.8240370 1.5553471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4901536498 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.08D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002570 -0.000013 -0.000055 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942921363 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000039963 0.000125017 -0.000023314 2 6 -0.000003544 -0.000042845 0.000005661 3 6 0.000000344 0.000026494 -0.000004342 4 1 -0.000002759 -0.000000179 -0.000002401 5 1 -0.000006771 -0.000005651 -0.000003736 6 1 0.000000575 -0.000006633 0.000004348 7 1 0.000002156 0.000039385 0.000010415 8 1 0.000003135 0.000014589 -0.000021560 9 6 -0.000127904 0.000011781 0.000823702 10 7 0.000144974 -0.000015530 -0.000889794 11 1 -0.000084727 0.000052187 0.000212867 12 1 -0.000094226 0.000026770 0.000076028 13 8 0.000204131 -0.000103150 -0.000174068 14 1 -0.000047964 -0.000061286 0.000017555 15 1 0.000052543 -0.000060947 -0.000031360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889794 RMS 0.000194244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604275 RMS 0.000091200 Search for a local minimum. Step number 8 out of a maximum of 76 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 3 4 5 6 7 8 DE= -1.49D-05 DEPred=-1.11D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 5.3884D-01 2.3429D-01 Trust test= 1.34D+00 RLast= 7.81D-02 DXMaxT set to 3.20D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00148 0.00381 0.00412 0.00717 0.02143 Eigenvalues --- 0.03540 0.03711 0.04586 0.04833 0.05300 Eigenvalues --- 0.05449 0.05498 0.08354 0.09566 0.12207 Eigenvalues --- 0.13078 0.15506 0.15999 0.16000 0.16002 Eigenvalues --- 0.16282 0.21873 0.21942 0.25067 0.25092 Eigenvalues --- 0.29511 0.29730 0.29954 0.33764 0.34201 Eigenvalues --- 0.34253 0.34382 0.34433 0.34534 0.34568 Eigenvalues --- 0.36065 0.43694 0.60033 0.98900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.11674219D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26017 0.15173 -0.41189 Iteration 1 RMS(Cart)= 0.01057595 RMS(Int)= 0.00022905 Iteration 2 RMS(Cart)= 0.00010220 RMS(Int)= 0.00020689 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88476 -0.00001 0.00013 -0.00005 0.00007 2.88483 R2 2.88184 -0.00006 0.00070 -0.00034 0.00036 2.88220 R3 2.07315 0.00002 -0.00013 0.00009 -0.00004 2.07310 R4 2.07120 -0.00001 0.00003 -0.00002 0.00001 2.07121 R5 2.88931 -0.00001 -0.00000 -0.00002 -0.00002 2.88929 R6 2.06508 0.00003 0.00004 0.00006 0.00010 2.06518 R7 2.06356 -0.00002 -0.00010 -0.00001 -0.00011 2.06345 R8 2.06384 -0.00000 0.00002 -0.00001 0.00001 2.06385 R9 2.06731 0.00000 -0.00003 0.00002 -0.00001 2.06729 R10 2.06733 -0.00001 0.00008 -0.00005 0.00002 2.06735 R11 2.58461 0.00060 -0.00467 0.00281 -0.00185 2.58276 R12 2.29984 -0.00026 0.00118 -0.00066 0.00052 2.30035 R13 1.90138 -0.00019 -0.00029 0.00018 -0.00011 1.90127 R14 1.90452 0.00005 -0.00019 0.00015 -0.00004 1.90448 A1 1.98155 -0.00001 -0.00051 0.00026 -0.00024 1.98130 A2 1.92241 0.00002 -0.00015 -0.00003 -0.00018 1.92222 A3 1.92811 -0.00001 -0.00032 0.00027 -0.00005 1.92806 A4 1.88122 -0.00005 -0.00091 -0.00023 -0.00114 1.88008 A5 1.89604 0.00005 0.00153 -0.00009 0.00144 1.89748 A6 1.84919 -0.00000 0.00043 -0.00023 0.00020 1.84939 A7 1.96259 0.00000 -0.00008 0.00006 -0.00002 1.96257 A8 1.90357 0.00001 0.00023 -0.00009 0.00013 1.90370 A9 1.90204 -0.00001 -0.00034 0.00007 -0.00027 1.90178 A10 1.92146 -0.00001 -0.00011 -0.00007 -0.00017 1.92129 A11 1.92456 0.00001 0.00030 -0.00005 0.00025 1.92481 A12 1.84580 0.00001 -0.00000 0.00008 0.00008 1.84588 A13 1.93812 -0.00000 -0.00001 0.00002 0.00001 1.93813 A14 1.94487 -0.00001 0.00006 -0.00014 -0.00008 1.94479 A15 1.94631 0.00001 0.00003 0.00006 0.00009 1.94640 A16 1.87724 0.00001 0.00003 -0.00001 0.00002 1.87726 A17 1.87716 -0.00000 -0.00008 0.00004 -0.00004 1.87712 A18 1.87683 0.00000 -0.00003 0.00003 -0.00001 1.87682 A19 2.00558 -0.00002 0.00042 -0.00017 0.00024 2.00582 A20 2.15382 0.00004 -0.00126 0.00063 -0.00064 2.15318 A21 2.12375 -0.00003 0.00088 -0.00044 0.00042 2.12417 A22 2.12760 -0.00009 0.00562 -0.00225 0.00241 2.13001 A23 2.05971 -0.00005 0.00777 -0.00308 0.00374 2.06345 A24 2.06874 0.00015 -0.00197 0.00276 -0.00019 2.06855 D1 3.12032 -0.00003 -0.00177 -0.00065 -0.00241 3.11790 D2 -1.02631 -0.00004 -0.00179 -0.00076 -0.00255 -1.02887 D3 0.98090 -0.00004 -0.00186 -0.00068 -0.00254 0.97837 D4 1.00891 0.00002 -0.00014 -0.00051 -0.00064 1.00826 D5 -3.13773 0.00001 -0.00016 -0.00062 -0.00078 -3.13851 D6 -1.13051 0.00001 -0.00023 -0.00054 -0.00077 -1.13128 D7 -1.02800 0.00002 -0.00038 -0.00037 -0.00075 -1.02875 D8 1.10855 0.00001 -0.00041 -0.00048 -0.00089 1.10766 D9 3.11577 0.00001 -0.00047 -0.00040 -0.00087 3.11490 D10 2.99939 -0.00003 -0.00933 -0.00498 -0.01432 2.98507 D11 -0.13365 -0.00006 -0.01248 -0.00629 -0.01876 -0.15241 D12 -1.14941 -0.00004 -0.01051 -0.00502 -0.01553 -1.16493 D13 2.00075 -0.00007 -0.01366 -0.00632 -0.01997 1.98077 D14 0.84686 -0.00005 -0.00970 -0.00545 -0.01515 0.83171 D15 -2.28617 -0.00008 -0.01285 -0.00675 -0.01960 -2.30577 D16 3.14045 0.00000 0.00044 -0.00025 0.00019 3.14064 D17 -1.05031 0.00000 0.00051 -0.00034 0.00017 -1.05014 D18 1.04716 0.00000 0.00053 -0.00036 0.00017 1.04733 D19 1.01403 0.00000 0.00028 -0.00012 0.00016 1.01419 D20 3.10646 0.00000 0.00035 -0.00021 0.00014 3.10660 D21 -1.07926 0.00000 0.00037 -0.00023 0.00014 -1.07912 D22 -1.01606 -0.00000 0.00017 -0.00015 0.00002 -1.01604 D23 1.07637 -0.00001 0.00024 -0.00024 -0.00000 1.07637 D24 -3.10935 -0.00001 0.00026 -0.00026 -0.00000 -3.10936 D25 0.13789 -0.00005 -0.03128 0.00860 -0.02278 0.11511 D26 3.02756 0.00001 0.00876 -0.00271 0.00613 3.03369 D27 -3.01210 -0.00002 -0.02822 0.00988 -0.01842 -3.03052 D28 -0.12243 0.00004 0.01182 -0.00143 0.01049 -0.11194 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.053623 0.001800 NO RMS Displacement 0.010575 0.001200 NO Predicted change in Energy=-4.379015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002148 -0.072116 -0.000946 2 6 0 0.000312 0.020392 1.522835 3 6 0 1.412224 0.018754 2.109502 4 1 0 1.384263 0.086583 3.199179 5 1 0 1.951970 -0.896591 1.849544 6 1 0 2.000766 0.864266 1.741326 7 1 0 -0.530519 0.926618 1.824970 8 1 0 -0.578983 -0.811742 1.928153 9 6 0 -1.395592 -0.105432 -0.610395 10 7 0 -1.433013 0.005571 -1.972103 11 1 0 -0.596397 0.003858 -2.530969 12 1 0 -2.321231 -0.105431 -2.435159 13 8 0 -2.411696 -0.217265 0.050536 14 1 0 0.528811 -0.978764 -0.323609 15 1 0 0.555303 0.768503 -0.435315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526588 0.000000 3 C 2.539796 1.528946 0.000000 4 H 3.489445 2.174817 1.092143 0.000000 5 H 2.811740 2.180954 1.093965 1.763643 0.000000 6 H 2.811903 2.182127 1.093995 1.763576 1.764854 7 H 2.148295 1.092846 2.163198 2.502099 3.080169 8 H 2.146202 1.091930 2.165067 2.505360 2.533594 9 C 1.525193 2.552460 3.911150 4.719885 4.228877 10 N 2.439504 3.777464 4.975445 5.889462 5.184302 11 H 2.600969 4.097519 5.056555 6.063369 5.147220 12 H 3.365203 4.590328 5.882861 6.746356 6.102857 13 O 2.418752 2.835830 4.349415 4.941212 4.768595 14 H 1.097040 2.164943 2.774075 3.778465 2.598986 15 H 1.096037 2.168418 2.787926 3.789687 3.153378 6 7 8 9 10 6 H 0.000000 7 H 2.533434 0.000000 8 H 3.082046 1.742094 0.000000 9 C 4.243366 2.782890 2.758614 0.000000 10 N 5.130083 4.010060 4.075459 1.366737 0.000000 11 H 5.073269 4.453091 4.533130 2.083089 1.006111 12 H 6.087939 4.735026 4.751084 2.046111 1.007806 13 O 4.847505 2.827704 2.690295 1.217294 2.257996 14 H 3.134863 3.060890 2.515062 2.132670 2.745032 15 H 2.614632 2.512547 3.061006 2.144856 2.626249 11 12 13 14 15 11 H 0.000000 12 H 1.730946 0.000000 13 O 3.163601 2.489854 0.000000 14 H 2.665347 3.652957 3.060465 0.000000 15 H 2.510550 3.610760 3.163996 1.751035 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215788 -0.551782 0.060560 2 6 0 1.368150 0.440489 -0.073342 3 6 0 2.735649 -0.238271 0.009778 4 1 0 3.542315 0.491258 -0.089487 5 1 0 2.869991 -0.750663 0.966945 6 1 0 2.863618 -0.981485 -0.782738 7 1 0 1.271285 0.974414 -1.021948 8 1 0 1.274627 1.200116 0.705460 9 6 0 -1.160508 0.103846 0.013896 10 7 0 -2.211094 -0.767037 -0.062279 11 1 0 -2.085705 -1.762506 0.012415 12 1 0 -3.145150 -0.393714 -0.000284 13 8 0 -1.329083 1.309184 0.037262 14 1 0 0.294404 -1.095976 1.009858 15 1 0 0.270460 -1.311340 -0.727717 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7835822 1.8242113 1.5557934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4983538695 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.08D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.002035 -0.000017 -0.000067 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942926742 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000091318 0.000218362 -0.000062812 2 6 0.000002907 -0.000052952 0.000000929 3 6 0.000004168 0.000036190 0.000003780 4 1 -0.000003206 -0.000000957 -0.000003349 5 1 -0.000010012 -0.000008384 -0.000004482 6 1 -0.000000753 -0.000010845 0.000004671 7 1 0.000003242 0.000049336 0.000013879 8 1 0.000003586 0.000012026 -0.000024865 9 6 -0.000275438 -0.000211654 0.001392753 10 7 0.000178592 0.000109139 -0.001598279 11 1 -0.000025540 0.000018534 0.000338328 12 1 -0.000151578 0.000041514 0.000292665 13 8 0.000366363 -0.000057008 -0.000334182 14 1 -0.000053093 -0.000071159 0.000017898 15 1 0.000052081 -0.000072141 -0.000036934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598279 RMS 0.000340557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976924 RMS 0.000152114 Search for a local minimum. Step number 9 out of a maximum of 76 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 3 4 5 6 7 8 9 DE= -5.38D-06 DEPred=-4.38D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.3884D-01 1.6064D-01 Trust test= 1.23D+00 RLast= 5.35D-02 DXMaxT set to 3.20D-01 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00064 0.00381 0.00412 0.00677 0.02169 Eigenvalues --- 0.03540 0.03655 0.04673 0.04833 0.05303 Eigenvalues --- 0.05449 0.05499 0.08354 0.09563 0.12203 Eigenvalues --- 0.13085 0.15986 0.16000 0.16001 0.16007 Eigenvalues --- 0.18680 0.21881 0.21948 0.25075 0.25400 Eigenvalues --- 0.29511 0.29732 0.30129 0.33766 0.34201 Eigenvalues --- 0.34257 0.34379 0.34433 0.34534 0.34571 Eigenvalues --- 0.36228 0.44347 0.69221 1.06099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.77572202D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03130675 RMS(Int)= 0.00070272 Iteration 2 RMS(Cart)= 0.00078190 RMS(Int)= 0.00017640 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00017640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88483 -0.00001 0.00014 0.00006 0.00021 2.88504 R2 2.88220 -0.00012 0.00071 -0.00022 0.00049 2.88269 R3 2.07310 0.00003 -0.00008 0.00007 -0.00002 2.07309 R4 2.07121 -0.00001 0.00001 -0.00008 -0.00007 2.07114 R5 2.88929 -0.00001 -0.00004 -0.00001 -0.00005 2.88923 R6 2.06518 0.00004 0.00020 0.00016 0.00036 2.06554 R7 2.06345 -0.00002 -0.00023 -0.00011 -0.00033 2.06312 R8 2.06385 -0.00000 0.00002 -0.00000 0.00002 2.06387 R9 2.06729 0.00000 -0.00002 -0.00001 -0.00003 2.06726 R10 2.06735 -0.00001 0.00005 -0.00001 0.00003 2.06738 R11 2.58276 0.00098 -0.00371 0.00115 -0.00256 2.58020 R12 2.30035 -0.00048 0.00103 -0.00023 0.00080 2.30115 R13 1.90127 -0.00021 -0.00021 -0.00004 -0.00025 1.90102 R14 1.90448 -0.00001 -0.00008 -0.00006 -0.00014 1.90433 A1 1.98130 0.00000 -0.00049 -0.00007 -0.00056 1.98074 A2 1.92222 0.00002 -0.00037 -0.00029 -0.00067 1.92155 A3 1.92806 -0.00001 -0.00011 0.00033 0.00022 1.92828 A4 1.88008 -0.00006 -0.00228 -0.00129 -0.00357 1.87651 A5 1.89748 0.00004 0.00288 0.00126 0.00414 1.90163 A6 1.84939 -0.00000 0.00041 0.00005 0.00046 1.84985 A7 1.96257 0.00001 -0.00004 0.00007 0.00002 1.96259 A8 1.90370 0.00000 0.00027 0.00008 0.00035 1.90405 A9 1.90178 -0.00002 -0.00053 -0.00027 -0.00080 1.90098 A10 1.92129 -0.00002 -0.00035 -0.00023 -0.00058 1.92071 A11 1.92481 0.00001 0.00051 0.00020 0.00071 1.92552 A12 1.84588 0.00001 0.00015 0.00016 0.00031 1.84619 A13 1.93813 -0.00000 0.00003 0.00002 0.00004 1.93818 A14 1.94479 -0.00002 -0.00016 -0.00017 -0.00032 1.94447 A15 1.94640 0.00001 0.00018 0.00011 0.00029 1.94669 A16 1.87726 0.00001 0.00004 0.00002 0.00006 1.87732 A17 1.87712 -0.00000 -0.00008 0.00000 -0.00008 1.87704 A18 1.87682 0.00000 -0.00001 0.00002 0.00000 1.87683 A19 2.00582 -0.00004 0.00048 -0.00001 0.00045 2.00627 A20 2.15318 0.00011 -0.00128 0.00001 -0.00129 2.15190 A21 2.12417 -0.00007 0.00085 0.00001 0.00083 2.12500 A22 2.13001 -0.00014 0.00483 -0.00004 0.00396 2.13398 A23 2.06345 -0.00024 0.00747 -0.00007 0.00658 2.07003 A24 2.06855 0.00038 -0.00038 0.00091 -0.00031 2.06824 D1 3.11790 -0.00004 -0.00483 -0.00318 -0.00801 3.10989 D2 -1.02887 -0.00005 -0.00511 -0.00338 -0.00849 -1.03736 D3 0.97837 -0.00005 -0.00507 -0.00329 -0.00836 0.97000 D4 1.00826 0.00002 -0.00129 -0.00126 -0.00255 1.00572 D5 -3.13851 0.00001 -0.00157 -0.00145 -0.00302 -3.14153 D6 -1.13128 0.00002 -0.00153 -0.00136 -0.00290 -1.13417 D7 -1.02875 0.00002 -0.00150 -0.00134 -0.00284 -1.03159 D8 1.10766 0.00001 -0.00178 -0.00153 -0.00331 1.10435 D9 3.11490 0.00001 -0.00174 -0.00144 -0.00319 3.11171 D10 2.98507 -0.00005 -0.02863 -0.01909 -0.04773 2.93734 D11 -0.15241 -0.00004 -0.03753 -0.02073 -0.05826 -0.21067 D12 -1.16493 -0.00007 -0.03106 -0.02044 -0.05149 -1.21643 D13 1.98077 -0.00006 -0.03995 -0.02207 -0.06202 1.91876 D14 0.83171 -0.00008 -0.03030 -0.02041 -0.05072 0.78099 D15 -2.30577 -0.00007 -0.03919 -0.02205 -0.06124 -2.36701 D16 3.14064 0.00001 0.00038 -0.00005 0.00033 3.14097 D17 -1.05014 0.00000 0.00034 -0.00013 0.00022 -1.04992 D18 1.04733 0.00000 0.00034 -0.00014 0.00020 1.04753 D19 1.01419 0.00000 0.00031 -0.00003 0.00028 1.01447 D20 3.10660 -0.00000 0.00028 -0.00011 0.00017 3.10677 D21 -1.07912 -0.00000 0.00028 -0.00012 0.00015 -1.07897 D22 -1.01604 -0.00000 0.00004 -0.00021 -0.00017 -1.01622 D23 1.07637 -0.00001 -0.00000 -0.00028 -0.00028 1.07608 D24 -3.10936 -0.00001 -0.00000 -0.00030 -0.00030 -3.10966 D25 0.11511 0.00000 -0.04556 -0.00431 -0.04993 0.06519 D26 3.03369 0.00005 0.01226 -0.00004 0.01227 3.04596 D27 -3.03052 -0.00001 -0.03684 -0.00270 -0.03959 -3.07010 D28 -0.11194 0.00004 0.02098 0.00157 0.02261 -0.08933 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.150618 0.001800 NO RMS Displacement 0.031316 0.001200 NO Predicted change in Energy=-9.013795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003469 -0.090483 -0.001206 2 6 0 0.000632 0.029413 1.520773 3 6 0 1.411615 0.022681 2.109560 4 1 0 1.382965 0.110051 3.197834 5 1 0 1.941305 -0.903118 1.866558 6 1 0 2.010198 0.854903 1.727502 7 1 0 -0.520110 0.947072 1.806172 8 1 0 -0.588767 -0.788794 1.939191 9 6 0 -1.394432 -0.130374 -0.610536 10 7 0 -1.435598 0.014866 -1.967550 11 1 0 -0.601607 0.083562 -2.525879 12 1 0 -2.321539 -0.086541 -2.436959 13 8 0 -2.406617 -0.286120 0.048297 14 1 0 0.522853 -1.007402 -0.306126 15 1 0 0.563998 0.737489 -0.450083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526697 0.000000 3 C 2.539884 1.528917 0.000000 4 H 3.489568 2.174829 1.092152 0.000000 5 H 2.811428 2.180686 1.093949 1.763675 0.000000 6 H 2.812321 2.182321 1.094012 1.763548 1.764856 7 H 2.148784 1.093034 2.162893 2.501804 3.079840 8 H 2.145583 1.091754 2.165420 2.505959 2.533695 9 C 1.525451 2.552296 3.911041 4.719685 4.226141 10 N 2.438959 3.772448 4.972876 5.885112 5.191007 11 H 2.601995 4.091578 5.054113 6.058062 5.170439 12 H 3.367280 4.590160 5.883808 6.746325 6.112193 13 O 2.418520 2.839471 4.350064 4.943427 4.753019 14 H 1.097031 2.164546 2.772455 3.777067 2.596813 15 H 1.096002 2.168646 2.789476 3.791001 3.155216 6 7 8 9 10 6 H 0.000000 7 H 2.533209 0.000000 8 H 3.082397 1.742309 0.000000 9 C 4.246022 2.786720 2.753856 0.000000 10 N 5.121775 3.993507 4.077452 1.365384 0.000000 11 H 5.050519 4.418026 4.549508 2.083957 1.005978 12 H 6.082188 4.724158 4.758818 2.048724 1.007730 13 O 4.861062 2.858286 2.670720 1.217718 2.257677 14 H 3.133053 3.060971 2.514943 2.130217 2.764216 15 H 2.616708 2.511952 3.060562 2.148111 2.612140 11 12 13 14 15 11 H 0.000000 12 H 1.730609 0.000000 13 O 3.165613 2.494708 0.000000 14 H 2.716968 3.671376 3.037706 0.000000 15 H 2.468843 3.599032 3.181307 1.751303 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216043 -0.549533 0.084503 2 6 0 1.366948 0.436202 -0.101370 3 6 0 2.735469 -0.235820 0.013181 4 1 0 3.541024 0.488814 -0.123875 5 1 0 2.871849 -0.699306 0.994662 6 1 0 2.863330 -1.017750 -0.741206 7 1 0 1.268205 0.921528 -1.075758 8 1 0 1.272969 1.233630 0.638362 9 6 0 -1.160786 0.103906 0.018455 10 7 0 -2.208197 -0.767445 -0.070721 11 1 0 -2.081568 -1.764809 -0.035775 12 1 0 -3.145860 -0.400154 -0.033239 13 8 0 -1.330774 1.309317 0.048840 14 1 0 0.299177 -1.046684 1.058878 15 1 0 0.268399 -1.346218 -0.666345 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7719441 1.8241992 1.5570892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5031921832 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.10D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999979 0.006480 -0.000057 -0.000279 Ang= 0.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942942286 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000181206 0.000397921 -0.000170085 2 6 0.000021612 -0.000059674 0.000011179 3 6 0.000008088 0.000048096 0.000023357 4 1 -0.000004561 -0.000001582 -0.000004358 5 1 -0.000017775 -0.000011772 -0.000005552 6 1 -0.000003408 -0.000015860 0.000003886 7 1 0.000010536 0.000074538 0.000018806 8 1 0.000000619 -0.000005083 -0.000035300 9 6 -0.000468138 -0.000676698 0.002065959 10 7 0.000250627 0.000407271 -0.002513172 11 1 0.000092352 -0.000059747 0.000540428 12 1 -0.000296463 0.000024152 0.000658198 13 8 0.000609642 0.000062935 -0.000594990 14 1 -0.000067987 -0.000090767 0.000034420 15 1 0.000046063 -0.000093729 -0.000032777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513172 RMS 0.000543789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343950 RMS 0.000238963 Search for a local minimum. Step number 10 out of a maximum of 76 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 4 5 6 7 8 9 10 DE= -1.55D-05 DEPred=-9.01D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.3884D-01 4.6064D-01 Trust test= 1.72D+00 RLast= 1.54D-01 DXMaxT set to 4.61D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00015 0.00381 0.00412 0.00842 0.02218 Eigenvalues --- 0.03541 0.03636 0.04599 0.04834 0.05312 Eigenvalues --- 0.05449 0.05498 0.08354 0.09556 0.12202 Eigenvalues --- 0.13060 0.15995 0.16000 0.16002 0.16015 Eigenvalues --- 0.21281 0.21940 0.22168 0.25068 0.26235 Eigenvalues --- 0.29511 0.29742 0.30644 0.33770 0.34201 Eigenvalues --- 0.34279 0.34378 0.34433 0.34534 0.34589 Eigenvalues --- 0.36365 0.44408 0.67827 1.09753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.63453666D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11189151 RMS(Int)= 0.01028041 Iteration 2 RMS(Cart)= 0.01228330 RMS(Int)= 0.00150271 Iteration 3 RMS(Cart)= 0.00011167 RMS(Int)= 0.00149911 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00149911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 0.00001 0.00041 0.00050 0.00091 2.88595 R2 2.88269 -0.00023 0.00098 0.00007 0.00104 2.88373 R3 2.07309 0.00003 -0.00003 0.00006 0.00003 2.07312 R4 2.07114 -0.00003 -0.00013 -0.00025 -0.00038 2.07076 R5 2.88923 -0.00001 -0.00011 -0.00010 -0.00021 2.88903 R6 2.06554 0.00006 0.00071 0.00072 0.00143 2.06696 R7 2.06312 -0.00001 -0.00066 -0.00054 -0.00121 2.06191 R8 2.06387 -0.00000 0.00003 0.00003 0.00006 2.06393 R9 2.06726 0.00000 -0.00006 -0.00005 -0.00011 2.06715 R10 2.06738 -0.00001 0.00007 0.00000 0.00007 2.06745 R11 2.58020 0.00134 -0.00511 -0.00163 -0.00675 2.57346 R12 2.30115 -0.00084 0.00160 0.00044 0.00204 2.30319 R13 1.90102 -0.00023 -0.00050 -0.00039 -0.00089 1.90013 R14 1.90433 -0.00005 -0.00029 -0.00063 -0.00091 1.90342 A1 1.98074 -0.00000 -0.00113 -0.00088 -0.00208 1.97866 A2 1.92155 0.00002 -0.00134 -0.00139 -0.00281 1.91874 A3 1.92828 -0.00001 0.00044 0.00070 0.00109 1.92937 A4 1.87651 -0.00007 -0.00714 -0.00646 -0.01363 1.86288 A5 1.90163 0.00006 0.00829 0.00728 0.01557 1.91720 A6 1.84985 0.00000 0.00092 0.00075 0.00173 1.85158 A7 1.96259 0.00005 0.00005 0.00033 0.00038 1.96297 A8 1.90405 -0.00000 0.00069 0.00055 0.00124 1.90529 A9 1.90098 -0.00004 -0.00159 -0.00162 -0.00321 1.89777 A10 1.92071 -0.00003 -0.00116 -0.00116 -0.00232 1.91839 A11 1.92552 -0.00000 0.00141 0.00113 0.00255 1.92806 A12 1.84619 0.00002 0.00062 0.00079 0.00141 1.84760 A13 1.93818 -0.00000 0.00009 0.00012 0.00020 1.93838 A14 1.94447 -0.00003 -0.00064 -0.00074 -0.00138 1.94309 A15 1.94669 0.00001 0.00058 0.00053 0.00111 1.94780 A16 1.87732 0.00001 0.00012 0.00012 0.00024 1.87756 A17 1.87704 0.00000 -0.00015 -0.00007 -0.00022 1.87682 A18 1.87683 0.00001 0.00001 0.00005 0.00006 1.87688 A19 2.00627 -0.00004 0.00090 0.00070 0.00141 2.00768 A20 2.15190 0.00021 -0.00258 -0.00139 -0.00415 2.14775 A21 2.12500 -0.00017 0.00166 0.00062 0.00209 2.12709 A22 2.13398 -0.00019 0.00793 0.00354 0.00444 2.13841 A23 2.07003 -0.00058 0.01317 0.00574 0.01188 2.08191 A24 2.06824 0.00077 -0.00061 0.00151 -0.00613 2.06211 D1 3.10989 -0.00005 -0.01603 -0.01584 -0.03186 3.07803 D2 -1.03736 -0.00006 -0.01698 -0.01671 -0.03368 -1.07104 D3 0.97000 -0.00006 -0.01673 -0.01635 -0.03307 0.93693 D4 1.00572 0.00002 -0.00509 -0.00593 -0.01103 0.99469 D5 -3.14153 0.00001 -0.00604 -0.00680 -0.01285 3.12881 D6 -1.13417 0.00002 -0.00579 -0.00644 -0.01224 -1.14641 D7 -1.03159 0.00001 -0.00567 -0.00643 -0.01211 -1.04369 D8 1.10435 0.00000 -0.00663 -0.00730 -0.01392 1.09042 D9 3.11171 0.00001 -0.00637 -0.00694 -0.01332 3.09839 D10 2.93734 -0.00011 -0.09546 -0.09227 -0.18778 2.74956 D11 -0.21067 -0.00001 -0.11651 -0.10333 -0.21982 -0.43049 D12 -1.21643 -0.00013 -0.10298 -0.09919 -0.20214 -1.41857 D13 1.91876 -0.00003 -0.12403 -0.11024 -0.23418 1.68457 D14 0.78099 -0.00014 -0.10144 -0.09801 -0.19953 0.58147 D15 -2.36701 -0.00004 -0.12248 -0.10907 -0.23157 -2.59858 D16 3.14097 0.00001 0.00066 0.00019 0.00084 -3.14137 D17 -1.04992 0.00000 0.00044 -0.00008 0.00036 -1.04956 D18 1.04753 0.00000 0.00040 -0.00016 0.00024 1.04777 D19 1.01447 0.00000 0.00056 0.00008 0.00064 1.01511 D20 3.10677 -0.00000 0.00034 -0.00018 0.00016 3.10693 D21 -1.07897 -0.00000 0.00030 -0.00026 0.00004 -1.07893 D22 -1.01622 -0.00000 -0.00034 -0.00086 -0.00120 -1.01742 D23 1.07608 -0.00001 -0.00056 -0.00112 -0.00169 1.07440 D24 -3.10966 -0.00001 -0.00060 -0.00120 -0.00180 -3.11146 D25 0.06519 0.00011 -0.09986 -0.06248 -0.16226 -0.09708 D26 3.04596 0.00012 0.02455 0.01640 0.04078 3.08674 D27 -3.07010 0.00000 -0.07917 -0.05161 -0.13061 3.08247 D28 -0.08933 0.00002 0.04523 0.02727 0.07243 -0.01690 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.541000 0.001800 NO RMS Displacement 0.117861 0.001200 NO Predicted change in Energy=-3.152461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012898 -0.158911 -0.005207 2 6 0 0.002594 0.063907 1.505595 3 6 0 1.406717 0.037329 2.109731 4 1 0 1.372567 0.198539 3.189411 5 1 0 1.897033 -0.924731 1.934737 6 1 0 2.044733 0.815448 1.680306 7 1 0 -0.478954 1.021379 1.724074 8 1 0 -0.626250 -0.698509 1.967990 9 6 0 -1.383595 -0.224307 -0.616938 10 7 0 -1.443361 0.057204 -1.947997 11 1 0 -0.643423 0.369847 -2.470867 12 1 0 -2.326341 -0.013727 -2.427434 13 8 0 -2.373364 -0.544111 0.018317 14 1 0 0.505327 -1.110803 -0.239572 15 1 0 0.601784 0.618650 -0.504598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527179 0.000000 3 C 2.540513 1.528806 0.000000 4 H 3.490280 2.174900 1.092183 0.000000 5 H 2.810663 2.179557 1.093889 1.763805 0.000000 6 H 2.814016 2.183042 1.094048 1.763458 1.764872 7 H 2.150678 1.093789 2.161675 2.500481 3.078480 8 H 2.143171 1.091115 2.166681 2.508353 2.533622 9 C 1.526003 2.551418 3.910118 4.718424 4.214755 10 N 2.437586 3.744078 4.958679 5.860237 5.215175 11 H 2.605728 4.040196 5.029465 6.011015 5.247780 12 H 3.370505 4.571508 5.875730 6.728739 6.139655 13 O 2.417267 2.868250 4.359025 4.963806 4.696151 14 H 1.097047 2.162936 2.765852 3.771526 2.588260 15 H 1.095800 2.169711 2.796529 3.796881 3.163867 6 7 8 9 10 6 H 0.000000 7 H 2.532453 0.000000 8 H 3.083664 1.743332 0.000000 9 C 4.255803 2.801865 2.735012 0.000000 10 N 5.089824 3.917119 4.071083 1.361814 0.000000 11 H 4.965579 4.248420 4.565646 2.082769 1.005504 12 H 6.055358 4.660398 4.762246 2.052075 1.007247 13 O 4.912250 2.991515 2.622493 1.218797 2.256740 14 H 3.125083 3.061195 2.514713 2.120450 2.842594 15 H 2.625765 2.509416 3.058867 2.159844 2.565392 11 12 13 14 15 11 H 0.000000 12 H 1.726624 0.000000 13 O 3.166078 2.503041 0.000000 14 H 2.913868 3.742815 2.945252 0.000000 15 H 2.340652 3.559651 3.236813 1.752299 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218435 -0.531367 0.177269 2 6 0 1.360004 0.407587 -0.206738 3 6 0 2.735086 -0.218844 0.025603 4 1 0 3.533414 0.471277 -0.255944 5 1 0 2.880469 -0.480562 1.077725 6 1 0 2.866207 -1.132057 -0.562434 7 1 0 1.252917 0.692114 -1.257429 8 1 0 1.260462 1.332078 0.364174 9 6 0 -1.161615 0.104591 0.036904 10 7 0 -2.190438 -0.776440 -0.103968 11 1 0 -2.044998 -1.767048 -0.196604 12 1 0 -3.134180 -0.427989 -0.153773 13 8 0 -1.347280 1.308103 0.087448 14 1 0 0.320954 -0.835348 1.226363 15 1 0 0.264593 -1.454008 -0.412122 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6986245 1.8222797 1.5646325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5044458618 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.17D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999638 0.026820 -0.000183 -0.002200 Ang= 3.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942978413 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000551945 0.000593699 -0.000487996 2 6 0.000088036 0.000131427 0.000148243 3 6 -0.000010006 0.000019839 0.000148235 4 1 -0.000006984 0.000000544 -0.000002061 5 1 -0.000048381 -0.000009288 -0.000010594 6 1 -0.000044514 -0.000027276 -0.000021604 7 1 0.000067776 0.000182124 -0.000031594 8 1 -0.000035346 -0.000249798 0.000005107 9 6 -0.000559344 -0.002071261 0.003899538 10 7 0.000490070 0.001695225 -0.005050072 11 1 0.000672091 -0.000417294 0.000837735 12 1 -0.001202227 -0.000187718 0.001344094 13 8 0.001312408 0.000487753 -0.000949453 14 1 -0.000072045 -0.000029970 0.000153134 15 1 -0.000099590 -0.000118006 0.000017289 ------------------------------------------------------------------- Cartesian Forces: Max 0.005050072 RMS 0.001125757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003030259 RMS 0.000545039 Search for a local minimum. Step number 11 out of a maximum of 76 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 10 11 DE= -3.61D-05 DEPred=-3.15D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 7.7470D-01 1.7181D+00 Trust test= 1.15D+00 RLast= 5.73D-01 DXMaxT set to 7.75D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00021 0.00382 0.00413 0.01120 0.02308 Eigenvalues --- 0.03542 0.03685 0.04614 0.04843 0.05345 Eigenvalues --- 0.05448 0.05500 0.08354 0.09539 0.12204 Eigenvalues --- 0.13060 0.15996 0.16001 0.16003 0.16010 Eigenvalues --- 0.20908 0.21961 0.22325 0.25553 0.25999 Eigenvalues --- 0.29512 0.29781 0.30724 0.33778 0.34201 Eigenvalues --- 0.34284 0.34422 0.34436 0.34534 0.34594 Eigenvalues --- 0.36337 0.44389 0.68988 1.09574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.49330578D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.82218 -2.00000 2.17782 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.04487912 RMS(Int)= 0.00240394 Iteration 2 RMS(Cart)= 0.00168053 RMS(Int)= 0.00182639 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00182639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00182639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88595 0.00024 -0.00061 0.00092 0.00030 2.88626 R2 2.88373 -0.00066 -0.00125 -0.00041 -0.00165 2.88207 R3 2.07312 -0.00004 0.00003 -0.00019 -0.00016 2.07296 R4 2.07076 -0.00015 0.00021 -0.00036 -0.00015 2.07061 R5 2.88903 -0.00006 0.00016 -0.00025 -0.00009 2.88894 R6 2.06696 0.00012 -0.00103 0.00065 -0.00037 2.06659 R7 2.06191 0.00020 0.00094 0.00001 0.00095 2.06286 R8 2.06393 -0.00000 -0.00005 0.00003 -0.00001 2.06392 R9 2.06715 -0.00001 0.00009 -0.00008 0.00001 2.06716 R10 2.06745 -0.00004 -0.00008 -0.00003 -0.00012 2.06734 R11 2.57346 0.00303 0.00677 0.00046 0.00723 2.58069 R12 2.30319 -0.00169 -0.00211 0.00041 -0.00169 2.30150 R13 1.90013 -0.00003 0.00071 -0.00022 0.00049 1.90062 R14 1.90342 0.00043 0.00048 0.00086 0.00134 1.90476 A1 1.97866 -0.00021 0.00160 -0.00184 -0.00016 1.97850 A2 1.91874 -0.00001 0.00196 -0.00117 0.00089 1.91963 A3 1.92937 0.00008 -0.00067 0.00065 0.00003 1.92940 A4 1.86288 0.00007 0.01020 -0.00434 0.00590 1.86878 A5 1.91720 0.00008 -0.01179 0.00559 -0.00621 1.91099 A6 1.85158 0.00002 -0.00131 0.00111 -0.00027 1.85131 A7 1.96297 0.00027 -0.00012 0.00058 0.00046 1.96343 A8 1.90529 -0.00009 -0.00097 0.00021 -0.00077 1.90452 A9 1.89777 -0.00012 0.00230 -0.00164 0.00067 1.89844 A10 1.91839 -0.00009 0.00167 -0.00089 0.00078 1.91917 A11 1.92806 -0.00010 -0.00199 0.00034 -0.00165 1.92642 A12 1.84760 0.00012 -0.00093 0.00144 0.00051 1.84811 A13 1.93838 0.00001 -0.00013 0.00022 0.00009 1.93847 A14 1.94309 -0.00006 0.00095 -0.00062 0.00033 1.94341 A15 1.94780 -0.00004 -0.00083 0.00006 -0.00077 1.94703 A16 1.87756 0.00002 -0.00017 0.00021 0.00004 1.87760 A17 1.87682 0.00003 0.00020 0.00005 0.00026 1.87708 A18 1.87688 0.00004 -0.00002 0.00010 0.00008 1.87696 A19 2.00768 0.00047 -0.00123 0.00233 0.00133 2.00902 A20 2.14775 -0.00011 0.00354 -0.00354 0.00024 2.14798 A21 2.12709 -0.00034 -0.00218 0.00086 -0.00108 2.12601 A22 2.13841 -0.00028 -0.00942 -0.00067 -0.00154 2.13687 A23 2.08191 -0.00151 -0.01645 0.00161 -0.00629 2.07562 A24 2.06211 0.00179 0.00176 -0.00334 0.00698 2.06910 D1 3.07803 -0.00006 0.02312 -0.01302 0.01009 3.08813 D2 -1.07104 -0.00006 0.02448 -0.01361 0.01085 -1.06018 D3 0.93693 -0.00002 0.02410 -0.01268 0.01141 0.94834 D4 0.99469 0.00001 0.00751 -0.00546 0.00205 0.99674 D5 3.12881 0.00001 0.00887 -0.00606 0.00281 3.13162 D6 -1.14641 0.00004 0.00848 -0.00512 0.00337 -1.14305 D7 -1.04369 -0.00005 0.00833 -0.00650 0.00183 -1.04186 D8 1.09042 -0.00005 0.00969 -0.00710 0.00259 1.09301 D9 3.09839 -0.00002 0.00931 -0.00617 0.00314 3.10153 D10 2.74956 -0.00022 0.13734 -0.07392 0.06348 2.81304 D11 -0.43049 0.00013 0.16596 -0.08392 0.08201 -0.34848 D12 -1.41857 -0.00032 0.14808 -0.07950 0.06857 -1.35000 D13 1.68457 0.00004 0.17670 -0.08949 0.08710 1.77167 D14 0.58147 -0.00023 0.14593 -0.07773 0.06830 0.64976 D15 -2.59858 0.00013 0.17455 -0.08773 0.08683 -2.51175 D16 -3.14137 0.00001 -0.00086 0.00015 -0.00072 3.14109 D17 -1.04956 0.00001 -0.00054 0.00015 -0.00039 -1.04995 D18 1.04777 -0.00000 -0.00048 -0.00011 -0.00059 1.04718 D19 1.01511 0.00001 -0.00073 0.00012 -0.00060 1.01451 D20 3.10693 0.00001 -0.00040 0.00012 -0.00028 3.10665 D21 -1.07893 -0.00001 -0.00034 -0.00014 -0.00047 -1.07941 D22 -1.01742 -0.00003 0.00059 -0.00130 -0.00072 -1.01813 D23 1.07440 -0.00003 0.00091 -0.00131 -0.00039 1.07401 D24 -3.11146 -0.00004 0.00098 -0.00156 -0.00059 -3.11205 D25 -0.09708 0.00045 0.13759 -0.04916 0.08872 -0.00836 D26 3.08674 0.00049 -0.03398 0.01914 -0.01500 3.07174 D27 3.08247 0.00009 0.10944 -0.03918 0.07041 -3.13031 D28 -0.01690 0.00013 -0.06213 0.02912 -0.03330 -0.05020 Item Value Threshold Converged? Maximum Force 0.003030 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.217642 0.001800 NO RMS Displacement 0.044944 0.001200 NO Predicted change in Energy=-1.273665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010086 -0.133258 -0.004054 2 6 0 0.002039 0.051365 1.512065 3 6 0 1.408370 0.031737 2.111191 4 1 0 1.375447 0.165964 3.194589 5 1 0 1.913248 -0.917832 1.911137 6 1 0 2.032194 0.830174 1.698699 7 1 0 -0.494272 0.994978 1.755399 8 1 0 -0.612139 -0.733082 1.958224 9 6 0 -1.386732 -0.191058 -0.613621 10 7 0 -1.443102 0.048097 -1.956975 11 1 0 -0.624067 0.254676 -2.502932 12 1 0 -2.329048 -0.035723 -2.430314 13 8 0 -2.384407 -0.451564 0.034501 14 1 0 0.514359 -1.071900 -0.264795 15 1 0 0.586389 0.664631 -0.485566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527340 0.000000 3 C 2.541001 1.528759 0.000000 4 H 3.490711 2.174918 1.092177 0.000000 5 H 2.811679 2.179753 1.093894 1.763829 0.000000 6 H 2.813625 2.182408 1.093987 1.763570 1.764880 7 H 2.150109 1.093591 2.162052 2.500876 3.078839 8 H 2.144175 1.091617 2.165827 2.507465 2.532574 9 C 1.525127 2.550686 3.909839 4.718004 4.218113 10 N 2.441013 3.758016 4.968012 5.873391 5.211564 11 H 2.607112 4.068605 5.046844 6.038847 5.224629 12 H 3.371617 4.580819 5.882016 6.738212 6.133791 13 O 2.415865 2.851536 4.351021 4.950152 4.712644 14 H 1.096962 2.163661 2.768137 3.773740 2.591391 15 H 1.095721 2.169813 2.796311 3.796685 3.163689 6 7 8 9 10 6 H 0.000000 7 H 2.532470 0.000000 8 H 3.082794 1.743910 0.000000 9 C 4.251916 2.795608 2.740104 0.000000 10 N 5.104241 3.946972 4.077931 1.365640 0.000000 11 H 5.004060 4.324151 4.569214 2.085625 1.005764 12 H 6.067862 4.684970 4.763754 2.052428 1.007956 13 O 4.890682 2.937105 2.630760 1.217901 2.258693 14 H 3.126821 3.061128 2.515076 2.124079 2.819489 15 H 2.624646 2.509757 3.059767 2.154485 2.581471 11 12 13 14 15 11 H 0.000000 12 H 1.731059 0.000000 13 O 3.167987 2.500261 0.000000 14 H 2.839908 3.721303 2.979470 0.000000 15 H 2.388102 3.573837 3.215896 1.751990 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216847 -0.541081 0.143721 2 6 0 1.362665 0.419082 -0.169260 3 6 0 2.735305 -0.226617 0.020570 4 1 0 3.536378 0.479174 -0.209630 5 1 0 2.877847 -0.563369 1.051533 6 1 0 2.864193 -1.095868 -0.631042 7 1 0 1.258155 0.778711 -1.196725 8 1 0 1.266046 1.300662 0.467224 9 6 0 -1.160480 0.104367 0.032457 10 7 0 -2.201507 -0.770060 -0.096437 11 1 0 -2.068670 -1.766644 -0.123560 12 1 0 -3.142366 -0.408840 -0.113174 13 8 0 -1.335400 1.308865 0.075673 14 1 0 0.313637 -0.918791 1.169047 15 1 0 0.262508 -1.420039 -0.508929 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7337484 1.8229170 1.5614152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4815846558 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.15D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999946 -0.010306 -0.000012 0.001406 Ang= -1.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942999743 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000134683 0.000481062 -0.000436264 2 6 -0.000034495 -0.000160065 0.000092568 3 6 0.000040132 0.000068075 -0.000031212 4 1 -0.000024681 0.000000338 -0.000019481 5 1 -0.000012571 -0.000014269 0.000002937 6 1 0.000037131 -0.000006794 0.000014231 7 1 0.000014646 0.000035644 0.000011024 8 1 0.000005239 0.000087391 -0.000087440 9 6 -0.000603123 -0.000705408 0.001542185 10 7 0.000202104 0.000640611 -0.002013213 11 1 0.000169960 -0.000167359 0.000658364 12 1 -0.000184249 -0.000161290 0.001053337 13 8 0.000478738 0.000133603 -0.000866986 14 1 -0.000012958 -0.000140142 0.000088396 15 1 0.000058810 -0.000091397 -0.000008445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013213 RMS 0.000493161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065745 RMS 0.000242139 Search for a local minimum. Step number 12 out of a maximum of 76 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 8 9 10 11 12 DE= -2.13D-05 DEPred=-1.27D-06 R= 1.67D+01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.3029D+00 6.7108D-01 Trust test= 1.67D+01 RLast= 2.24D-01 DXMaxT set to 7.75D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00002 0.00382 0.00414 0.00521 0.02200 Eigenvalues --- 0.03546 0.03682 0.04473 0.04835 0.05317 Eigenvalues --- 0.05455 0.05502 0.08370 0.09612 0.12204 Eigenvalues --- 0.13063 0.15867 0.15995 0.16002 0.16018 Eigenvalues --- 0.18643 0.21908 0.21976 0.24930 0.29471 Eigenvalues --- 0.29606 0.29892 0.32898 0.33993 0.34213 Eigenvalues --- 0.34234 0.34432 0.34527 0.34540 0.35240 Eigenvalues --- 0.37508 0.44476 0.95010 1.48412 Eigenvalue 1 is 1.85D-05 Eigenvector: D13 D15 D11 D12 D14 1 -0.41791 -0.41010 -0.39135 -0.38879 -0.38099 D10 D25 D27 D28 D26 1 -0.36224 -0.15868 -0.12980 0.09626 0.06738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.49326798D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -1.03575 2.03575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11816889 RMS(Int)= 0.07352990 Iteration 2 RMS(Cart)= 0.09889216 RMS(Int)= 0.01334253 Iteration 3 RMS(Cart)= 0.01923225 RMS(Int)= 0.00082444 Iteration 4 RMS(Cart)= 0.00023433 RMS(Int)= 0.00080362 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00080362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88626 -0.00002 -0.00062 0.00566 0.00504 2.89130 R2 2.88207 -0.00020 0.00337 -0.00823 -0.00486 2.87721 R3 2.07296 0.00009 0.00033 -0.00071 -0.00038 2.07258 R4 2.07061 -0.00003 0.00030 -0.00264 -0.00234 2.06828 R5 2.88894 0.00002 0.00018 -0.00135 -0.00117 2.88776 R6 2.06659 0.00003 0.00076 0.00283 0.00359 2.07018 R7 2.06286 -0.00010 -0.00193 0.00175 -0.00018 2.06268 R8 2.06392 -0.00002 0.00002 0.00008 0.00010 2.06402 R9 2.06716 0.00001 -0.00002 -0.00035 -0.00037 2.06679 R10 2.06734 0.00001 0.00023 -0.00051 -0.00027 2.06706 R11 2.58069 0.00034 -0.01472 0.02713 0.01241 2.59310 R12 2.30150 -0.00088 0.00345 -0.00502 -0.00158 2.29992 R13 1.90062 -0.00025 -0.00100 0.00013 -0.00087 1.89975 R14 1.90476 -0.00032 -0.00273 0.00582 0.00309 1.90785 A1 1.97850 0.00000 0.00033 -0.00927 -0.00915 1.96935 A2 1.91963 -0.00003 -0.00181 -0.00541 -0.00754 1.91209 A3 1.92940 -0.00002 -0.00006 0.00465 0.00454 1.93394 A4 1.86878 -0.00003 -0.01201 -0.01090 -0.02310 1.84568 A5 1.91099 0.00007 0.01264 0.01676 0.02945 1.94043 A6 1.85131 0.00001 0.00055 0.00462 0.00534 1.85666 A7 1.96343 -0.00000 -0.00094 0.00456 0.00362 1.96706 A8 1.90452 0.00001 0.00156 -0.00091 0.00066 1.90519 A9 1.89844 -0.00003 -0.00136 -0.00776 -0.00912 1.88932 A10 1.91917 -0.00002 -0.00158 -0.00352 -0.00510 1.91407 A11 1.92642 0.00005 0.00335 -0.00122 0.00214 1.92855 A12 1.84811 -0.00000 -0.00104 0.00906 0.00802 1.85613 A13 1.93847 -0.00005 -0.00018 0.00096 0.00077 1.93924 A14 1.94341 -0.00002 -0.00066 -0.00307 -0.00373 1.93968 A15 1.94703 0.00007 0.00156 -0.00059 0.00097 1.94800 A16 1.87760 0.00002 -0.00008 0.00113 0.00106 1.87865 A17 1.87708 -0.00001 -0.00052 0.00094 0.00042 1.87750 A18 1.87696 -0.00001 -0.00017 0.00081 0.00065 1.87761 A19 2.00902 -0.00026 -0.00271 0.01369 0.01096 2.01998 A20 2.14798 0.00066 -0.00048 -0.01217 -0.01266 2.13532 A21 2.12601 -0.00040 0.00221 -0.00135 0.00084 2.12685 A22 2.13687 -0.00017 0.00314 -0.00528 -0.00587 2.13100 A23 2.07562 -0.00090 0.01280 -0.01201 -0.00293 2.07269 A24 2.06910 0.00107 -0.01422 0.01775 -0.00024 2.06886 D1 3.08813 -0.00004 -0.02055 -0.05195 -0.07246 3.01566 D2 -1.06018 -0.00006 -0.02209 -0.05401 -0.07606 -1.13624 D3 0.94834 -0.00008 -0.02322 -0.04795 -0.07113 0.87721 D4 0.99674 0.00002 -0.00418 -0.02803 -0.03225 0.96449 D5 3.13162 0.00000 -0.00572 -0.03008 -0.03584 3.09577 D6 -1.14305 -0.00002 -0.00685 -0.02402 -0.03091 -1.17396 D7 -1.04186 0.00003 -0.00373 -0.03319 -0.03692 -1.07878 D8 1.09301 0.00002 -0.00527 -0.03525 -0.04052 1.05250 D9 3.10153 0.00000 -0.00640 -0.02919 -0.03558 3.06595 D10 2.81304 -0.00009 -0.12922 -0.27809 -0.40744 2.40560 D11 -0.34848 -0.00002 -0.16695 -0.26862 -0.43561 -0.78409 D12 -1.35000 -0.00015 -0.13958 -0.29825 -0.43770 -1.78770 D13 1.77167 -0.00008 -0.17731 -0.28878 -0.46587 1.30580 D14 0.64976 -0.00012 -0.13904 -0.29022 -0.42939 0.22037 D15 -2.51175 -0.00005 -0.17676 -0.28075 -0.45756 -2.96931 D16 3.14109 0.00001 0.00146 -0.00230 -0.00085 3.14025 D17 -1.04995 -0.00001 0.00080 -0.00228 -0.00148 -1.05144 D18 1.04718 0.00000 0.00120 -0.00375 -0.00255 1.04463 D19 1.01451 0.00001 0.00123 -0.00176 -0.00053 1.01398 D20 3.10665 -0.00001 0.00057 -0.00173 -0.00116 3.10548 D21 -1.07941 0.00000 0.00097 -0.00320 -0.00223 -1.08164 D22 -1.01813 -0.00000 0.00146 -0.00999 -0.00853 -1.02666 D23 1.07401 -0.00003 0.00080 -0.00996 -0.00916 1.06484 D24 -3.11205 -0.00001 0.00120 -0.01143 -0.01023 -3.12228 D25 -0.00836 0.00012 -0.18061 0.02844 -0.15199 -0.16034 D26 3.07174 0.00007 0.03053 0.03787 0.06808 3.13983 D27 -3.13031 0.00004 -0.14334 0.01924 -0.12379 3.02909 D28 -0.05020 -0.00001 0.06779 0.02867 0.09628 0.04607 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.941064 0.001800 NO RMS Displacement 0.229768 0.001200 NO Predicted change in Energy=-1.878653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049314 -0.260223 -0.024866 2 6 0 0.009795 0.119974 1.456625 3 6 0 1.386226 0.060418 2.117757 4 1 0 1.328256 0.337479 3.172673 5 1 0 1.806984 -0.947590 2.062489 6 1 0 2.094346 0.740857 1.636031 7 1 0 -0.404549 1.129011 1.557927 8 1 0 -0.686853 -0.550511 1.963132 9 6 0 -1.337454 -0.372263 -0.643331 10 7 0 -1.476397 0.168787 -1.896691 11 1 0 -0.755778 0.727245 -2.320330 12 1 0 -2.376902 0.118397 -2.350376 13 8 0 -2.253538 -0.949554 -0.087655 14 1 0 0.506459 -1.250778 -0.137579 15 1 0 0.678456 0.435955 -0.588259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530009 0.000000 3 C 2.545776 1.528138 0.000000 4 H 3.495310 2.174964 1.092232 0.000000 5 H 2.814059 2.176385 1.093696 1.764396 0.000000 6 H 2.818314 2.182438 1.093843 1.763768 1.765021 7 H 2.154344 1.095490 2.159208 2.497306 3.075343 8 H 2.139707 1.091521 2.166749 2.512405 2.527205 9 C 1.522556 2.543067 3.902467 4.708675 4.188073 10 N 2.452666 3.668226 4.931749 5.795945 5.263269 11 H 2.625342 3.901316 4.972872 5.887970 5.346207 12 H 3.381992 4.493281 5.841978 6.654341 6.173703 13 O 2.404630 2.941321 4.373988 5.011530 4.594667 14 H 1.096761 2.160352 2.753137 3.762402 2.573633 15 H 1.094484 2.174512 2.822142 3.817923 3.195972 6 7 8 9 10 6 H 0.000000 7 H 2.530067 0.000000 8 H 3.083779 1.750623 0.000000 9 C 4.267526 2.823061 2.692342 0.000000 10 N 5.055452 3.742363 4.004873 1.372207 0.000000 11 H 4.876083 3.914800 4.470510 2.087963 1.005304 12 H 6.022537 4.492922 4.680818 2.057960 1.009593 13 O 4.973196 3.232203 2.611411 1.217067 2.264342 14 H 3.103818 3.060731 2.515423 2.104184 3.006885 15 H 2.654274 2.501868 3.057250 2.172589 2.535107 11 12 13 14 15 11 H 0.000000 12 H 1.731947 0.000000 13 O 3.168560 2.505123 0.000000 14 H 3.204718 3.883926 2.776835 0.000000 15 H 2.267587 3.541343 3.281285 1.754355 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224121 -0.467498 0.341460 2 6 0 1.338458 0.303179 -0.369340 3 6 0 2.733938 -0.167345 0.038639 4 1 0 3.508300 0.398227 -0.484297 5 1 0 2.896003 -0.036514 1.112319 6 1 0 2.885599 -1.225830 -0.191796 7 1 0 1.215257 0.195998 -1.452591 8 1 0 1.213656 1.365022 -0.149493 9 6 0 -1.158429 0.111101 0.073214 10 7 0 -2.152237 -0.805138 -0.163019 11 1 0 -1.957510 -1.782749 -0.293381 12 1 0 -3.087518 -0.471230 -0.344764 13 8 0 -1.383570 1.306399 0.115925 14 1 0 0.368161 -0.403502 1.426836 15 1 0 0.263744 -1.531268 0.087059 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4843219 1.8154893 1.5858553 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.3195174688 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.23D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997583 0.069176 -0.000444 -0.006576 Ang= 7.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.942988440 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000537123 -0.000842513 -0.001182304 2 6 -0.000591517 0.000726591 0.000370694 3 6 0.000139444 -0.000226234 -0.000040939 4 1 -0.000075104 0.000020756 -0.000042343 5 1 0.000026736 0.000026493 0.000042352 6 1 0.000016107 0.000034758 -0.000039028 7 1 -0.000027463 -0.000375328 -0.000014548 8 1 0.000129491 -0.000045374 0.000176054 9 6 -0.000228680 0.000633343 -0.004383808 10 7 -0.000410487 -0.000769723 0.002852838 11 1 0.000330804 -0.000372390 0.000249465 12 1 0.000840250 -0.000248771 0.001615833 13 8 -0.000572420 0.000633477 -0.000111782 14 1 0.000177542 0.000351646 0.000434403 15 1 -0.000291825 0.000453268 0.000073113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004383808 RMS 0.000910808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004935000 RMS 0.000708670 Search for a local minimum. Step number 13 out of a maximum of 76 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 12 13 DE= 1.13D-05 DEPred=-1.88D-04 R=-6.02D-02 Trust test=-6.02D-02 RLast= 1.11D+00 DXMaxT set to 3.87D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00043 0.00382 0.00418 0.00644 0.02250 Eigenvalues --- 0.03547 0.03933 0.04455 0.04840 0.05366 Eigenvalues --- 0.05457 0.05515 0.08393 0.09528 0.12233 Eigenvalues --- 0.13023 0.15243 0.15997 0.16004 0.16025 Eigenvalues --- 0.17105 0.21930 0.22036 0.24883 0.29333 Eigenvalues --- 0.29540 0.29867 0.32265 0.33984 0.34211 Eigenvalues --- 0.34239 0.34433 0.34532 0.34562 0.35141 Eigenvalues --- 0.37197 0.44130 0.94672 1.49843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.19365584D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 14 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48565 0.41557 0.09879 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11117629 RMS(Int)= 0.01633412 Iteration 2 RMS(Cart)= 0.02322782 RMS(Int)= 0.00030439 Iteration 3 RMS(Cart)= 0.00035785 RMS(Int)= 0.00013496 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89130 0.00049 -0.00262 0.00066 -0.00196 2.88934 R2 2.87721 -0.00004 0.00266 -0.00067 0.00200 2.87921 R3 2.07258 -0.00029 0.00021 -0.00039 -0.00018 2.07240 R4 2.06828 0.00008 0.00122 0.00003 0.00125 2.06952 R5 2.88776 0.00007 0.00061 -0.00002 0.00060 2.88836 R6 2.07018 -0.00034 -0.00181 -0.00038 -0.00219 2.06799 R7 2.06268 0.00003 -0.00000 0.00044 0.00044 2.06311 R8 2.06402 -0.00003 -0.00005 -0.00001 -0.00007 2.06395 R9 2.06679 -0.00002 0.00019 -0.00001 0.00018 2.06697 R10 2.06706 0.00005 0.00015 -0.00005 0.00010 2.06716 R11 2.59310 -0.00493 -0.00710 0.00058 -0.00652 2.58658 R12 2.29992 0.00008 0.00098 -0.00067 0.00031 2.30023 R13 1.89975 -0.00007 0.00040 -0.00041 -0.00001 1.89974 R14 1.90785 -0.00146 -0.00172 -0.00081 -0.00253 1.90532 A1 1.96935 -0.00061 0.00472 -0.00129 0.00346 1.97280 A2 1.91209 -0.00022 0.00379 0.00042 0.00427 1.91636 A3 1.93394 0.00014 -0.00234 -0.00067 -0.00304 1.93091 A4 1.84568 0.00073 0.01130 0.00458 0.01593 1.86161 A5 1.94043 -0.00007 -0.01453 -0.00363 -0.01819 1.92225 A6 1.85666 0.00010 -0.00272 0.00104 -0.00169 1.85496 A7 1.96706 -0.00023 -0.00191 -0.00020 -0.00211 1.96495 A8 1.90519 0.00003 -0.00026 -0.00005 -0.00032 1.90487 A9 1.88932 0.00021 0.00462 0.00081 0.00543 1.89475 A10 1.91407 0.00015 0.00255 0.00057 0.00312 1.91718 A11 1.92855 -0.00008 -0.00094 -0.00127 -0.00221 1.92634 A12 1.85613 -0.00006 -0.00418 0.00018 -0.00400 1.85214 A13 1.93924 -0.00013 -0.00041 -0.00011 -0.00051 1.93873 A14 1.93968 0.00011 0.00189 0.00031 0.00220 1.94188 A15 1.94800 -0.00003 -0.00042 -0.00052 -0.00094 1.94706 A16 1.87865 0.00001 -0.00055 0.00008 -0.00046 1.87819 A17 1.87750 0.00005 -0.00024 0.00014 -0.00010 1.87740 A18 1.87761 -0.00001 -0.00034 0.00011 -0.00023 1.87738 A19 2.01998 -0.00032 -0.00577 0.00035 -0.00546 2.01452 A20 2.13532 0.00082 0.00649 0.00064 0.00709 2.14241 A21 2.12685 -0.00047 -0.00032 -0.00047 -0.00083 2.12601 A22 2.13100 0.00013 0.00317 0.00037 0.00418 2.13518 A23 2.07269 -0.00112 0.00213 -0.00266 0.00010 2.07279 A24 2.06886 0.00097 -0.00057 0.00597 0.00603 2.07489 D1 3.01566 0.00028 0.03627 0.01009 0.04636 3.06202 D2 -1.13624 0.00033 0.03805 0.01065 0.04869 -1.08755 D3 0.87721 0.00039 0.03546 0.01127 0.04672 0.92393 D4 0.96449 -0.00011 0.01638 0.00489 0.02128 0.98577 D5 3.09577 -0.00006 0.01816 0.00544 0.02361 3.11938 D6 -1.17396 0.00000 0.01557 0.00606 0.02164 -1.15232 D7 -1.07878 -0.00018 0.01881 0.00376 0.02257 -1.05622 D8 1.05250 -0.00013 0.02058 0.00431 0.02490 1.07739 D9 3.06595 -0.00007 0.01799 0.00493 0.02293 3.08888 D10 2.40560 -0.00028 0.20330 0.02018 0.22350 2.62910 D11 -0.78409 0.00030 0.21596 0.03236 0.24835 -0.53574 D12 -1.78770 -0.00043 0.21836 0.02294 0.24127 -1.54642 D13 1.30580 0.00016 0.23102 0.03512 0.26612 1.57192 D14 0.22037 0.00007 0.21411 0.02493 0.23904 0.45941 D15 -2.96931 0.00065 0.22677 0.03711 0.26388 -2.70543 D16 3.14025 -0.00004 0.00051 -0.00085 -0.00034 3.13990 D17 -1.05144 -0.00004 0.00080 -0.00061 0.00019 -1.05124 D18 1.04463 -0.00001 0.00137 -0.00061 0.00077 1.04539 D19 1.01398 -0.00003 0.00033 -0.00105 -0.00072 1.01326 D20 3.10548 -0.00002 0.00063 -0.00081 -0.00018 3.10530 D21 -1.08164 0.00001 0.00120 -0.00081 0.00039 -1.08125 D22 -1.02666 0.00000 0.00446 -0.00086 0.00359 -1.02307 D23 1.06484 0.00001 0.00475 -0.00062 0.00413 1.06897 D24 -3.12228 0.00004 0.00532 -0.00062 0.00470 -3.11758 D25 -0.16034 0.00052 0.06941 0.03273 0.10212 -0.05822 D26 3.13983 0.00056 -0.03354 0.00493 -0.02861 3.11122 D27 3.02909 -0.00010 0.05672 0.02058 0.07729 3.10638 D28 0.04607 -0.00006 -0.04623 -0.00722 -0.05344 -0.00737 Item Value Threshold Converged? Maximum Force 0.004935 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.520110 0.001800 NO RMS Displacement 0.130668 0.001200 NO Predicted change in Energy=-1.431144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026028 -0.194290 -0.012480 2 6 0 0.003937 0.078305 1.491832 3 6 0 1.399476 0.047542 2.114482 4 1 0 1.355389 0.246632 3.187475 5 1 0 1.873154 -0.928906 1.978243 6 1 0 2.056343 0.798572 1.666052 7 1 0 -0.462507 1.051467 1.673339 8 1 0 -0.641753 -0.661143 1.969563 9 6 0 -1.367058 -0.275607 -0.624109 10 7 0 -1.456050 0.105126 -1.935835 11 1 0 -0.667677 0.463447 -2.446423 12 1 0 -2.349831 0.045791 -2.398660 13 8 0 -2.335998 -0.674323 -0.004567 14 1 0 0.512159 -1.157614 -0.208334 15 1 0 0.622754 0.562206 -0.533030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528971 0.000000 3 C 2.543385 1.528453 0.000000 4 H 3.493039 2.174847 1.092197 0.000000 5 H 2.813275 2.178312 1.093793 1.764146 0.000000 6 H 2.815213 2.182088 1.093896 1.763718 1.764993 7 H 2.152339 1.094331 2.160892 2.499022 3.077362 8 H 2.142984 1.091753 2.165606 2.509171 2.529136 9 C 1.523612 2.545995 3.906151 4.713027 4.206901 10 N 2.446528 3.725746 4.956048 5.845727 5.241453 11 H 2.614942 4.013633 5.024734 5.990042 5.288870 12 H 3.375826 4.547220 5.867347 6.706258 6.159620 13 O 2.410324 2.877665 4.354908 4.966249 4.659755 14 H 1.096666 2.162487 2.763188 3.770207 2.585679 15 H 1.095144 2.171903 2.806688 3.805062 3.177013 6 7 8 9 10 6 H 0.000000 7 H 2.531525 0.000000 8 H 3.082630 1.747258 0.000000 9 C 4.256569 2.803143 2.720633 0.000000 10 N 5.078520 3.861195 4.062312 1.368759 0.000000 11 H 4.944193 4.166570 4.557006 2.087142 1.005300 12 H 6.041766 4.599408 4.743275 2.053818 1.008252 13 O 4.924739 3.050195 2.601505 1.217231 2.260895 14 H 3.118412 3.061161 2.514206 2.117135 2.907339 15 H 2.635718 2.507037 3.059172 2.160921 2.549159 11 12 13 14 15 11 H 0.000000 12 H 1.733886 0.000000 13 O 3.168671 2.500087 0.000000 14 H 3.004812 3.799566 2.896047 0.000000 15 H 2.309986 3.547326 3.249998 1.753694 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218955 -0.519731 0.232624 2 6 0 1.352415 0.381519 -0.258055 3 6 0 2.734458 -0.206535 0.025352 4 1 0 3.524612 0.455189 -0.336133 5 1 0 2.890679 -0.353406 1.097922 6 1 0 2.866604 -1.176234 -0.463351 7 1 0 1.234873 0.553150 -1.332432 8 1 0 1.250285 1.358705 0.217972 9 6 0 -1.159089 0.105569 0.055454 10 7 0 -2.185754 -0.779307 -0.135478 11 1 0 -2.034989 -1.770705 -0.206378 12 1 0 -3.123320 -0.421168 -0.231793 13 8 0 -1.348205 1.307043 0.103897 14 1 0 0.339106 -0.717394 1.304617 15 1 0 0.257634 -1.494263 -0.265504 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6457799 1.8210396 1.5713756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4553237585 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.20D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999032 -0.043750 0.000067 0.004607 Ang= -5.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.943074014 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000156249 0.000246201 -0.000653883 2 6 -0.000133769 -0.000293555 0.000239063 3 6 0.000104319 0.000074378 -0.000141550 4 1 -0.000038764 0.000001844 -0.000029863 5 1 0.000009765 -0.000008994 0.000015741 6 1 0.000109196 0.000016902 0.000031592 7 1 -0.000011488 -0.000086134 -0.000012333 8 1 0.000015543 0.000270580 -0.000211055 9 6 -0.000448918 0.000763208 -0.001145450 10 7 0.000095958 -0.000169240 0.001216033 11 1 0.000095052 -0.000101510 0.000272107 12 1 0.000234091 -0.000364622 0.000751584 13 8 -0.000442722 -0.000178715 -0.000576518 14 1 0.000109687 -0.000139630 0.000150183 15 1 0.000145800 -0.000030713 0.000094348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216033 RMS 0.000363812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350833 RMS 0.000365920 Search for a local minimum. Step number 14 out of a maximum of 76 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 11 12 13 14 DE= -8.56D-05 DEPred=-1.43D-04 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 6.5144D-01 1.8933D+00 Trust test= 5.98D-01 RLast= 6.31D-01 DXMaxT set to 6.51D-01 ITU= 1 -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00052 0.00382 0.00412 0.00673 0.02211 Eigenvalues --- 0.03548 0.03824 0.04601 0.04840 0.05343 Eigenvalues --- 0.05460 0.05508 0.08404 0.09482 0.12225 Eigenvalues --- 0.13055 0.15715 0.15996 0.16004 0.16022 Eigenvalues --- 0.17391 0.21927 0.21940 0.24914 0.29453 Eigenvalues --- 0.29538 0.30083 0.32514 0.34020 0.34214 Eigenvalues --- 0.34241 0.34433 0.34532 0.34549 0.35254 Eigenvalues --- 0.37422 0.44304 0.97690 1.40565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.98854547D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.80822 0.01231 -1.49442 0.67389 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10887851 RMS(Int)= 0.00799017 Iteration 2 RMS(Cart)= 0.01052354 RMS(Int)= 0.00100729 Iteration 3 RMS(Cart)= 0.00007127 RMS(Int)= 0.00100543 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00100543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88934 -0.00011 0.00235 0.00031 0.00266 2.89199 R2 2.87921 0.00022 -0.00126 0.00055 -0.00071 2.87850 R3 2.07240 0.00014 -0.00035 -0.00018 -0.00052 2.07187 R4 2.06952 0.00001 -0.00081 -0.00005 -0.00086 2.06866 R5 2.88836 0.00012 -0.00042 0.00025 -0.00017 2.88819 R6 2.06799 -0.00007 0.00143 -0.00012 0.00130 2.06929 R7 2.06311 -0.00028 -0.00043 -0.00011 -0.00054 2.06257 R8 2.06395 -0.00003 0.00004 0.00000 0.00004 2.06399 R9 2.06697 0.00001 -0.00017 -0.00002 -0.00018 2.06678 R10 2.06716 0.00006 -0.00006 0.00008 0.00001 2.06718 R11 2.58658 -0.00235 0.00005 -0.00213 -0.00208 2.58450 R12 2.30023 0.00012 0.00010 0.00050 0.00060 2.30083 R13 1.89974 -0.00010 -0.00105 0.00044 -0.00062 1.89913 R14 1.90532 -0.00053 -0.00041 0.00062 0.00021 1.90553 A1 1.97280 0.00001 -0.00461 -0.00104 -0.00573 1.96707 A2 1.91636 -0.00011 -0.00334 -0.00092 -0.00440 1.91195 A3 1.93091 -0.00011 0.00125 -0.00120 0.00007 1.93097 A4 1.86161 0.00006 -0.01006 0.00160 -0.00856 1.85305 A5 1.92225 0.00014 0.01365 0.00129 0.01497 1.93722 A6 1.85496 0.00002 0.00320 0.00044 0.00369 1.85865 A7 1.96495 -0.00014 0.00096 0.00006 0.00101 1.96596 A8 1.90487 0.00003 0.00080 -0.00048 0.00033 1.90519 A9 1.89475 -0.00003 -0.00354 -0.00073 -0.00428 1.89047 A10 1.91718 0.00004 -0.00219 0.00028 -0.00191 1.91527 A11 1.92634 0.00016 0.00108 0.00067 0.00175 1.92809 A12 1.85214 -0.00007 0.00301 0.00020 0.00321 1.85535 A13 1.93873 -0.00009 0.00016 -0.00009 0.00007 1.93880 A14 1.94188 0.00000 -0.00150 -0.00004 -0.00155 1.94034 A15 1.94706 0.00015 0.00055 0.00019 0.00075 1.94781 A16 1.87819 0.00002 0.00047 -0.00002 0.00045 1.87863 A17 1.87740 -0.00003 0.00009 -0.00000 0.00009 1.87748 A18 1.87738 -0.00006 0.00029 -0.00004 0.00025 1.87762 A19 2.01452 -0.00052 0.00369 0.00085 0.00451 2.01903 A20 2.14241 0.00106 -0.00482 -0.00012 -0.00496 2.13745 A21 2.12601 -0.00054 0.00074 -0.00077 -0.00005 2.12596 A22 2.13518 0.00006 -0.00041 0.00071 -0.00436 2.13081 A23 2.07279 -0.00066 0.00191 -0.00234 -0.00510 2.06769 A24 2.07489 0.00060 -0.00003 0.00155 -0.00322 2.07167 D1 3.06202 -0.00000 -0.02879 0.00064 -0.02813 3.03389 D2 -1.08755 -0.00002 -0.03037 0.00069 -0.02966 -1.11721 D3 0.92393 -0.00010 -0.02829 0.00027 -0.02800 0.89593 D4 0.98577 -0.00001 -0.01065 -0.00009 -0.01076 0.97501 D5 3.11938 -0.00003 -0.01223 -0.00004 -0.01228 3.10710 D6 -1.15232 -0.00011 -0.01014 -0.00046 -0.01062 -1.16294 D7 -1.05622 0.00010 -0.01329 0.00065 -0.01264 -1.06886 D8 1.07739 0.00008 -0.01487 0.00070 -0.01417 1.06323 D9 3.08888 0.00001 -0.01279 0.00028 -0.01251 3.07637 D10 2.62910 0.00006 -0.19645 0.00096 -0.19556 2.43354 D11 -0.53574 -0.00013 -0.21198 -0.00109 -0.21309 -0.74883 D12 -1.54642 -0.00003 -0.21035 0.00027 -0.21003 -1.75645 D13 1.57192 -0.00022 -0.22587 -0.00178 -0.22756 1.34436 D14 0.45941 0.00009 -0.20516 0.00230 -0.20290 0.25651 D15 -2.70543 -0.00010 -0.22068 0.00026 -0.22043 -2.92586 D16 3.13990 0.00001 -0.00049 -0.00030 -0.00079 3.13911 D17 -1.05124 -0.00003 -0.00080 -0.00042 -0.00121 -1.05245 D18 1.04539 0.00001 -0.00108 -0.00037 -0.00145 1.04394 D19 1.01326 0.00003 -0.00061 0.00007 -0.00053 1.01273 D20 3.10530 -0.00001 -0.00092 -0.00004 -0.00095 3.10434 D21 -1.08125 0.00003 -0.00120 0.00001 -0.00119 -1.08244 D22 -1.02307 -0.00001 -0.00361 -0.00073 -0.00434 -1.02740 D23 1.06897 -0.00005 -0.00392 -0.00084 -0.00476 1.06422 D24 -3.11758 -0.00001 -0.00420 -0.00079 -0.00499 -3.12257 D25 -0.05822 -0.00006 -0.10196 -0.00052 -0.10216 -0.16037 D26 3.11122 -0.00022 0.04285 0.00248 0.04495 -3.12702 D27 3.10638 0.00010 -0.08656 0.00150 -0.08468 3.02170 D28 -0.00737 -0.00006 0.05825 0.00450 0.06242 0.05506 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.440049 0.001800 NO RMS Displacement 0.114285 0.001200 NO Predicted change in Energy=-4.411064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047205 -0.260397 -0.024561 2 6 0 0.007343 0.109357 1.459940 3 6 0 1.387440 0.063318 2.115000 4 1 0 1.330025 0.333497 3.171716 5 1 0 1.821270 -0.938691 2.052240 6 1 0 2.084609 0.755892 1.634457 7 1 0 -0.420696 1.111293 1.569378 8 1 0 -0.678008 -0.573493 1.965222 9 6 0 -1.341254 -0.361248 -0.642832 10 7 0 -1.468594 0.157723 -1.901775 11 1 0 -0.738219 0.696311 -2.333572 12 1 0 -2.373204 0.124764 -2.346057 13 8 0 -2.270888 -0.906599 -0.076445 14 1 0 0.507288 -1.248352 -0.144292 15 1 0 0.674047 0.443831 -0.580870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530376 0.000000 3 C 2.545337 1.528362 0.000000 4 H 3.494928 2.174834 1.092219 0.000000 5 H 2.814337 2.177052 1.093695 1.764373 0.000000 6 H 2.817126 2.182544 1.093903 1.763797 1.765078 7 H 2.154322 1.095020 2.159933 2.497494 3.076036 8 H 2.140841 1.091467 2.166573 2.512062 2.527318 9 C 1.523236 2.542014 3.902777 4.708416 4.195047 10 N 2.448756 3.671765 4.929536 5.796851 5.259237 11 H 2.619869 3.910385 4.970805 5.892153 5.334751 12 H 3.375807 4.489193 5.835002 6.648556 6.170054 13 O 2.407036 2.929672 4.373389 5.005493 4.612818 14 H 1.096388 2.160296 2.756727 3.764977 2.578215 15 H 1.094690 2.172849 2.814504 3.811087 3.187594 6 7 8 9 10 6 H 0.000000 7 H 2.531225 0.000000 8 H 3.083622 1.749687 0.000000 9 C 4.262698 2.812415 2.699423 0.000000 10 N 5.048564 3.749172 4.014146 1.367657 0.000000 11 H 4.870028 3.937772 4.482818 2.083431 1.004974 12 H 6.009569 4.485104 4.684909 2.049903 1.008361 13 O 4.966026 3.194343 2.610867 1.217547 2.260153 14 H 3.109483 3.060350 2.512053 2.110119 2.994980 15 H 2.644758 2.503504 3.057055 2.171044 2.533290 11 12 13 14 15 11 H 0.000000 12 H 1.732050 0.000000 13 O 3.164335 2.495059 0.000000 14 H 3.182130 3.876913 2.799939 0.000000 15 H 2.264997 3.536019 3.278833 1.755531 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223781 -0.475609 0.332574 2 6 0 1.338171 0.320751 -0.350064 3 6 0 2.733132 -0.173829 0.031202 4 1 0 3.507808 0.409541 -0.471292 5 1 0 2.901331 -0.089599 1.108599 6 1 0 2.878051 -1.222362 -0.244844 7 1 0 1.208827 0.261681 -1.435813 8 1 0 1.220267 1.372765 -0.084233 9 6 0 -1.159234 0.107872 0.073594 10 7 0 -2.152345 -0.802780 -0.160770 11 1 0 -1.959699 -1.779786 -0.296117 12 1 0 -3.082278 -0.461865 -0.349967 13 8 0 -1.382103 1.304141 0.114733 14 1 0 0.367405 -0.450058 1.419214 15 1 0 0.266427 -1.529096 0.038139 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5092071 1.8186470 1.5857176 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4551479937 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.23D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999343 0.035979 -0.000151 -0.004461 Ang= 4.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.943066010 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000109997 -0.000282340 -0.000507003 2 6 -0.000222301 0.000237808 0.000249333 3 6 0.000024894 -0.000072557 -0.000028294 4 1 -0.000033437 0.000005303 -0.000019333 5 1 0.000006373 0.000014142 0.000020492 6 1 0.000013909 0.000011974 -0.000009164 7 1 -0.000010129 -0.000139480 0.000011940 8 1 0.000049409 -0.000011360 0.000090398 9 6 0.000144445 -0.000146923 -0.001186960 10 7 -0.000184673 0.000187020 0.000716748 11 1 0.000399617 -0.000144805 -0.000047606 12 1 0.000023183 -0.000209797 0.000601384 13 8 -0.000241694 0.000260115 -0.000019888 14 1 0.000098090 0.000153605 0.000162647 15 1 -0.000177683 0.000137295 -0.000034693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186960 RMS 0.000275591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255317 RMS 0.000221617 Search for a local minimum. Step number 15 out of a maximum of 76 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 13 14 15 DE= 8.00D-06 DEPred=-4.41D-05 R=-1.81D-01 Trust test=-1.81D-01 RLast= 5.45D-01 DXMaxT set to 3.26D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00046 0.00382 0.00405 0.00817 0.02188 Eigenvalues --- 0.03547 0.03777 0.04597 0.04844 0.05374 Eigenvalues --- 0.05458 0.05516 0.08401 0.09136 0.12225 Eigenvalues --- 0.13001 0.15646 0.15996 0.16003 0.16012 Eigenvalues --- 0.16653 0.21822 0.21937 0.24908 0.29378 Eigenvalues --- 0.29502 0.30062 0.32465 0.34029 0.34214 Eigenvalues --- 0.34241 0.34433 0.34531 0.34536 0.35322 Eigenvalues --- 0.37618 0.44145 0.85027 1.01797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.02790557D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47629 0.52371 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06796083 RMS(Int)= 0.00247796 Iteration 2 RMS(Cart)= 0.00321377 RMS(Int)= 0.00011892 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00011881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89199 0.00032 -0.00139 0.00055 -0.00084 2.89115 R2 2.87850 -0.00015 0.00037 0.00035 0.00072 2.87922 R3 2.07187 -0.00012 0.00027 -0.00025 0.00002 2.07190 R4 2.06866 0.00000 0.00045 0.00011 0.00056 2.06923 R5 2.88819 -0.00000 0.00009 0.00019 0.00028 2.88847 R6 2.06929 -0.00012 -0.00068 -0.00039 -0.00107 2.06822 R7 2.06257 0.00002 0.00028 -0.00016 0.00012 2.06269 R8 2.06399 -0.00002 -0.00002 -0.00003 -0.00005 2.06395 R9 2.06678 -0.00001 0.00010 -0.00000 0.00009 2.06688 R10 2.06718 0.00002 -0.00001 0.00007 0.00006 2.06724 R11 2.58450 -0.00126 0.00109 -0.00239 -0.00130 2.58320 R12 2.30083 0.00006 -0.00031 0.00035 0.00003 2.30086 R13 1.89913 0.00023 0.00032 0.00019 0.00052 1.89964 R14 1.90553 -0.00028 -0.00011 -0.00034 -0.00045 1.90508 A1 1.96707 -0.00024 0.00300 -0.00101 0.00199 1.96906 A2 1.91195 -0.00011 0.00231 -0.00040 0.00192 1.91387 A3 1.93097 0.00014 -0.00003 -0.00094 -0.00099 1.92998 A4 1.85305 0.00032 0.00448 0.00341 0.00791 1.86096 A5 1.93722 -0.00011 -0.00784 -0.00132 -0.00917 1.92805 A6 1.85865 0.00002 -0.00193 0.00053 -0.00139 1.85726 A7 1.96596 -0.00007 -0.00053 -0.00045 -0.00098 1.96498 A8 1.90519 0.00001 -0.00017 -0.00013 -0.00030 1.90489 A9 1.89047 0.00009 0.00224 0.00042 0.00266 1.89313 A10 1.91527 0.00004 0.00100 0.00047 0.00147 1.91674 A11 1.92809 -0.00005 -0.00092 0.00011 -0.00081 1.92729 A12 1.85535 -0.00002 -0.00168 -0.00043 -0.00211 1.85324 A13 1.93880 -0.00006 -0.00004 -0.00033 -0.00037 1.93843 A14 1.94034 0.00004 0.00081 0.00024 0.00105 1.94139 A15 1.94781 0.00001 -0.00039 0.00019 -0.00020 1.94761 A16 1.87863 0.00001 -0.00023 -0.00007 -0.00030 1.87834 A17 1.87748 0.00002 -0.00004 -0.00003 -0.00007 1.87741 A18 1.87762 -0.00001 -0.00013 -0.00001 -0.00014 1.87748 A19 2.01903 -0.00006 -0.00236 -0.00034 -0.00270 2.01633 A20 2.13745 0.00028 0.00260 0.00126 0.00385 2.14130 A21 2.12596 -0.00021 0.00003 -0.00079 -0.00076 2.12520 A22 2.13081 0.00011 0.00228 0.00087 0.00371 2.13452 A23 2.06769 -0.00060 0.00267 -0.00247 0.00076 2.06845 A24 2.07167 0.00050 0.00169 0.00297 0.00521 2.07688 D1 3.03389 0.00013 0.01473 0.00764 0.02237 3.05626 D2 -1.11721 0.00015 0.01553 0.00785 0.02338 -1.09384 D3 0.89593 0.00017 0.01466 0.00750 0.02216 0.91809 D4 0.97501 -0.00004 0.00563 0.00426 0.00990 0.98491 D5 3.10710 -0.00003 0.00643 0.00447 0.01091 3.11800 D6 -1.16294 0.00000 0.00556 0.00412 0.00969 -1.15326 D7 -1.06886 -0.00009 0.00662 0.00441 0.01103 -1.05783 D8 1.06323 -0.00007 0.00742 0.00462 0.01204 1.07526 D9 3.07637 -0.00004 0.00655 0.00427 0.01082 3.08719 D10 2.43354 -0.00010 0.10242 0.01099 0.11341 2.54695 D11 -0.74883 0.00017 0.11160 0.01447 0.12607 -0.62276 D12 -1.75645 -0.00016 0.10999 0.01214 0.12214 -1.63432 D13 1.34436 0.00011 0.11917 0.01562 0.13479 1.47916 D14 0.25651 -0.00002 0.10626 0.01403 0.12028 0.37679 D15 -2.92586 0.00026 0.11544 0.01750 0.13294 -2.79292 D16 3.13911 -0.00002 0.00041 -0.00054 -0.00013 3.13899 D17 -1.05245 -0.00002 0.00063 -0.00068 -0.00005 -1.05250 D18 1.04394 -0.00000 0.00076 -0.00041 0.00035 1.04430 D19 1.01273 -0.00002 0.00028 -0.00040 -0.00013 1.01260 D20 3.10434 -0.00002 0.00050 -0.00055 -0.00005 3.10430 D21 -1.08244 -0.00000 0.00062 -0.00027 0.00035 -1.08209 D22 -1.02740 0.00001 0.00227 -0.00023 0.00204 -1.02536 D23 1.06422 0.00001 0.00249 -0.00037 0.00212 1.06633 D24 -3.12257 0.00003 0.00262 -0.00010 0.00252 -3.12005 D25 -0.16037 0.00034 0.05350 0.01105 0.06453 -0.09584 D26 -3.12702 0.00021 -0.02354 0.00165 -0.02187 3.13430 D27 3.02170 0.00006 0.04435 0.00756 0.05188 3.07358 D28 0.05506 -0.00007 -0.03269 -0.00184 -0.03451 0.02054 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.262352 0.001800 NO RMS Displacement 0.067799 0.001200 NO Predicted change in Energy=-3.870195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034735 -0.225300 -0.017751 2 6 0 0.004583 0.088576 1.479333 3 6 0 1.394698 0.056081 2.114058 4 1 0 1.344685 0.285798 3.180647 5 1 0 1.855123 -0.930462 2.009084 6 1 0 2.066005 0.784862 1.650461 7 1 0 -0.449539 1.072812 1.630594 8 1 0 -0.655074 -0.629464 1.969955 9 6 0 -1.357097 -0.311329 -0.631597 10 7 0 -1.460098 0.128372 -1.921813 11 1 0 -0.691254 0.558958 -2.405544 12 1 0 -2.359915 0.085717 -2.374388 13 8 0 -2.313271 -0.767768 -0.031714 14 1 0 0.510263 -1.199663 -0.180794 15 1 0 0.644521 0.510016 -0.552981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529931 0.000000 3 C 2.544265 1.528513 0.000000 4 H 3.493844 2.174682 1.092193 0.000000 5 H 2.814094 2.177975 1.093745 1.764198 0.000000 6 H 2.815922 2.182559 1.093937 1.763757 1.765055 7 H 2.153290 1.094453 2.160714 2.498258 3.076983 8 H 2.142467 1.091531 2.166173 2.510481 2.528482 9 C 1.523616 2.543643 3.904611 4.710562 4.204150 10 N 2.446438 3.703331 4.944020 5.824662 5.250121 11 H 2.616042 3.974634 5.003087 5.951907 5.309553 12 H 3.374139 4.521285 5.851849 6.680008 6.165548 13 O 2.409896 2.896383 4.362579 4.980954 4.644010 14 H 1.096400 2.161317 2.761424 3.768573 2.583928 15 H 1.094988 2.171965 2.807476 3.805324 3.178791 6 7 8 9 10 6 H 0.000000 7 H 2.532049 0.000000 8 H 3.083289 1.747900 0.000000 9 C 4.257588 2.803037 2.713323 0.000000 10 N 5.062166 3.812189 4.045768 1.366969 0.000000 11 H 4.909653 4.075890 4.534165 2.085099 1.005247 12 H 6.023037 4.545742 4.721364 2.049538 1.008124 13 O 4.941501 3.102338 2.602964 1.217565 2.259080 14 H 3.116435 3.060472 2.511745 2.116458 2.945700 15 H 2.636535 2.506333 3.058198 2.165009 2.539443 11 12 13 14 15 11 H 0.000000 12 H 1.734750 0.000000 13 O 3.166419 2.493738 0.000000 14 H 3.079920 3.834315 2.860262 0.000000 15 H 2.284443 3.538952 3.263891 1.754865 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220967 -0.504364 0.276262 2 6 0 1.346029 0.361363 -0.294214 3 6 0 2.733732 -0.194317 0.024928 4 1 0 3.516916 0.440319 -0.395482 5 1 0 2.898535 -0.252256 1.104632 6 1 0 2.868513 -1.199890 -0.384163 7 1 0 1.220048 0.445038 -1.378166 8 1 0 1.239858 1.372367 0.103327 9 6 0 -1.159162 0.105360 0.064399 10 7 0 -2.171407 -0.788117 -0.149285 11 1 0 -2.005405 -1.774824 -0.246111 12 1 0 -3.104814 -0.433609 -0.288527 13 8 0 -1.362223 1.304977 0.110753 14 1 0 0.352714 -0.613734 1.359208 15 1 0 0.261877 -1.514665 -0.143996 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5930799 1.8209139 1.5775559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4892547042 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.22D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999736 -0.022818 0.000011 0.002613 Ang= -2.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.943097304 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000017189 0.000246344 -0.000215086 2 6 0.000028190 -0.000174300 0.000091434 3 6 0.000003093 0.000041493 -0.000064136 4 1 -0.000009993 -0.000000009 -0.000007205 5 1 0.000004772 -0.000007269 0.000008604 6 1 0.000038644 0.000002906 0.000015468 7 1 -0.000004775 -0.000000335 0.000011230 8 1 0.000001749 0.000116288 -0.000100012 9 6 -0.000114754 0.000266944 -0.000410745 10 7 0.000027940 0.000129825 0.000435976 11 1 -0.000002536 -0.000129623 0.000122288 12 1 0.000160261 -0.000252773 0.000312992 13 8 -0.000185805 -0.000079650 -0.000247164 14 1 0.000025544 -0.000110872 0.000023258 15 1 0.000044860 -0.000048968 0.000023097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435976 RMS 0.000147489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917010 RMS 0.000151359 Search for a local minimum. Step number 16 out of a maximum of 76 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 11 13 14 15 16 DE= -3.13D-05 DEPred=-3.87D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.4779D-01 9.7211D-01 Trust test= 8.09D-01 RLast= 3.24D-01 DXMaxT set to 5.48D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00051 0.00381 0.00404 0.00687 0.02293 Eigenvalues --- 0.03550 0.03954 0.04669 0.04852 0.05341 Eigenvalues --- 0.05458 0.05515 0.08402 0.09001 0.12242 Eigenvalues --- 0.13010 0.14711 0.15884 0.15997 0.16008 Eigenvalues --- 0.16092 0.21877 0.21964 0.24866 0.29091 Eigenvalues --- 0.29511 0.30004 0.32306 0.34042 0.34214 Eigenvalues --- 0.34247 0.34433 0.34532 0.34549 0.35413 Eigenvalues --- 0.37444 0.44113 0.67107 0.99768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.90806730D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03561 -0.75940 -0.54803 0.39835 -0.19425 RFO-DIIS coefs: 0.06773 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02931940 RMS(Int)= 0.00051091 Iteration 2 RMS(Cart)= 0.00056489 RMS(Int)= 0.00031523 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00031523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89115 -0.00005 0.00101 0.00012 0.00113 2.89228 R2 2.87922 0.00002 -0.00050 0.00000 -0.00050 2.87872 R3 2.07190 0.00011 -0.00011 0.00005 -0.00007 2.07183 R4 2.06923 -0.00002 -0.00028 -0.00005 -0.00032 2.06891 R5 2.88847 0.00001 -0.00006 -0.00011 -0.00016 2.88831 R6 2.06822 0.00000 0.00032 0.00000 0.00033 2.06854 R7 2.06269 -0.00012 -0.00023 -0.00003 -0.00026 2.06243 R8 2.06395 -0.00001 -0.00001 0.00004 0.00003 2.06397 R9 2.06688 0.00001 -0.00005 0.00002 -0.00003 2.06685 R10 2.06724 0.00002 0.00001 -0.00003 -0.00001 2.06723 R11 2.58320 -0.00092 0.00093 -0.00219 -0.00126 2.58194 R12 2.30086 0.00005 0.00003 0.00027 0.00030 2.30117 R13 1.89964 -0.00012 0.00022 -0.00068 -0.00046 1.89918 R14 1.90508 -0.00027 0.00058 -0.00081 -0.00023 1.90485 A1 1.96906 0.00008 -0.00161 -0.00008 -0.00169 1.96737 A2 1.91387 -0.00004 -0.00140 -0.00014 -0.00157 1.91230 A3 1.92998 -0.00004 0.00039 -0.00040 0.00001 1.92999 A4 1.86096 -0.00005 -0.00182 -0.00006 -0.00191 1.85905 A5 1.92805 0.00003 0.00373 0.00022 0.00397 1.93202 A6 1.85726 0.00001 0.00073 0.00051 0.00124 1.85850 A7 1.96498 -0.00002 0.00027 0.00008 0.00035 1.96533 A8 1.90489 0.00001 0.00000 0.00004 0.00004 1.90494 A9 1.89313 -0.00003 -0.00110 -0.00024 -0.00133 1.89180 A10 1.91674 -0.00000 -0.00055 0.00013 -0.00042 1.91632 A11 1.92729 0.00006 0.00063 -0.00004 0.00059 1.92787 A12 1.85324 -0.00002 0.00077 0.00002 0.00079 1.85403 A13 1.93843 -0.00003 -0.00013 0.00008 -0.00005 1.93838 A14 1.94139 0.00000 -0.00043 0.00012 -0.00031 1.94108 A15 1.94761 0.00006 0.00043 -0.00021 0.00021 1.94782 A16 1.87834 0.00000 0.00007 -0.00002 0.00005 1.87838 A17 1.87741 -0.00001 0.00001 0.00000 0.00002 1.87743 A18 1.87748 -0.00002 0.00006 0.00003 0.00009 1.87758 A19 2.01633 -0.00021 0.00123 0.00010 0.00133 2.01765 A20 2.14130 0.00044 -0.00092 0.00008 -0.00084 2.14046 A21 2.12520 -0.00023 -0.00040 -0.00018 -0.00057 2.12463 A22 2.13452 0.00005 0.00086 0.00040 -0.00021 2.13431 A23 2.06845 -0.00030 -0.00059 -0.00088 -0.00295 2.06550 A24 2.07688 0.00026 0.00236 0.00057 0.00145 2.07833 D1 3.05626 -0.00003 -0.00706 -0.00022 -0.00727 3.04899 D2 -1.09384 -0.00003 -0.00758 0.00003 -0.00754 -1.10138 D3 0.91809 -0.00007 -0.00726 -0.00005 -0.00730 0.91078 D4 0.98491 0.00001 -0.00272 -0.00001 -0.00274 0.98218 D5 3.11800 -0.00000 -0.00324 0.00024 -0.00300 3.11500 D6 -1.15326 -0.00004 -0.00292 0.00016 -0.00277 -1.15603 D7 -1.05783 0.00004 -0.00300 -0.00030 -0.00330 -1.06113 D8 1.07526 0.00003 -0.00352 -0.00005 -0.00357 1.07169 D9 3.08719 -0.00000 -0.00320 -0.00014 -0.00334 3.08385 D10 2.54695 0.00004 -0.05316 -0.00018 -0.05336 2.49359 D11 -0.62276 -0.00006 -0.05647 -0.00006 -0.05655 -0.67931 D12 -1.63432 0.00001 -0.05713 -0.00044 -0.05756 -1.69188 D13 1.47916 -0.00008 -0.06044 -0.00032 -0.06075 1.41841 D14 0.37679 0.00001 -0.05540 0.00024 -0.05516 0.32164 D15 -2.79292 -0.00008 -0.05871 0.00036 -0.05834 -2.85126 D16 3.13899 0.00001 -0.00031 -0.00018 -0.00050 3.13849 D17 -1.05250 -0.00001 -0.00060 -0.00008 -0.00068 -1.05318 D18 1.04430 0.00001 -0.00053 -0.00010 -0.00062 1.04367 D19 1.01260 0.00001 -0.00011 -0.00038 -0.00049 1.01211 D20 3.10430 -0.00001 -0.00039 -0.00028 -0.00067 3.10362 D21 -1.08209 0.00001 -0.00032 -0.00030 -0.00062 -1.08271 D22 -1.02536 -0.00000 -0.00109 -0.00046 -0.00155 -1.02691 D23 1.06633 -0.00002 -0.00138 -0.00035 -0.00173 1.06461 D24 -3.12005 -0.00000 -0.00130 -0.00037 -0.00168 -3.12173 D25 -0.09584 0.00001 -0.01439 -0.00015 -0.01447 -0.11031 D26 3.13430 -0.00017 0.00718 -0.00129 0.00582 3.14012 D27 3.07358 0.00009 -0.01110 -0.00028 -0.01131 3.06228 D28 0.02054 -0.00008 0.01046 -0.00141 0.00898 0.02953 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.115012 0.001800 NO RMS Displacement 0.029354 0.001200 NO Predicted change in Energy=-1.314227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040351 -0.242000 -0.021241 2 6 0 0.005500 0.096580 1.470961 3 6 0 1.391496 0.060050 2.114210 4 1 0 1.337837 0.308111 3.176520 5 1 0 1.841621 -0.933058 2.028392 6 1 0 2.073340 0.773685 1.642514 7 1 0 -0.438865 1.088092 1.603818 8 1 0 -0.664481 -0.607024 1.968159 9 6 0 -1.350209 -0.332859 -0.636620 10 7 0 -1.464230 0.145847 -1.911227 11 1 0 -0.708479 0.616385 -2.377564 12 1 0 -2.366397 0.104722 -2.358966 13 8 0 -2.296188 -0.828630 -0.051653 14 1 0 0.509211 -1.222662 -0.164384 15 1 0 0.657859 0.479965 -0.565370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530528 0.000000 3 C 2.544990 1.528427 0.000000 4 H 3.494534 2.174581 1.092208 0.000000 5 H 2.814805 2.177666 1.093728 1.764227 0.000000 6 H 2.816512 2.182628 1.093930 1.763774 1.765097 7 H 2.153975 1.094626 2.160461 2.497686 3.076675 8 H 2.141901 1.091393 2.166417 2.511352 2.527939 9 C 1.523353 2.542490 3.903637 4.709190 4.201227 10 N 2.446679 3.688052 4.936261 5.810601 5.254835 11 H 2.617219 3.948558 4.989533 5.927082 5.321300 12 H 3.373072 4.504919 5.842350 6.663657 6.167116 13 O 2.409248 2.910693 4.368035 4.991936 4.632382 14 H 1.096365 2.160666 2.759668 3.767165 2.582142 15 H 1.094818 2.172371 2.809750 3.807052 3.182063 6 7 8 9 10 6 H 0.000000 7 H 2.532099 0.000000 8 H 3.083515 1.748446 0.000000 9 C 4.259058 2.805211 2.707445 0.000000 10 N 5.053480 3.780839 4.031879 1.366303 0.000000 11 H 4.891246 4.018284 4.514862 2.084171 1.005005 12 H 6.014201 4.515091 4.703946 2.047094 1.008001 13 O 4.952816 3.140709 2.605996 1.217724 2.258268 14 H 3.113966 3.060224 2.510837 2.114757 2.969637 15 H 2.639054 2.505593 3.057596 2.167509 2.535001 11 12 13 14 15 11 H 0.000000 12 H 1.735176 0.000000 13 O 3.165241 2.489933 0.000000 14 H 3.124585 3.853214 2.835178 0.000000 15 H 2.273663 3.536089 3.271501 1.755512 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222206 -0.492632 0.302825 2 6 0 1.342181 0.345389 -0.318376 3 6 0 2.733410 -0.185393 0.026360 4 1 0 3.512231 0.428367 -0.431519 5 1 0 2.901734 -0.182033 1.107053 6 1 0 2.871723 -1.211629 -0.326334 7 1 0 1.212892 0.368267 -1.405099 8 1 0 1.231459 1.375855 0.023706 9 6 0 -1.159122 0.105696 0.069287 10 7 0 -2.161681 -0.794319 -0.157945 11 1 0 -1.986171 -1.778308 -0.262811 12 1 0 -3.093178 -0.443203 -0.316370 13 8 0 -1.371983 1.303844 0.113840 14 1 0 0.360535 -0.542744 1.389273 15 1 0 0.264362 -1.523455 -0.063579 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5575322 1.8203477 1.5815482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.4999055166 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.23D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 0.009508 -0.000035 -0.001255 Ang= 1.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.943100552 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000010416 0.000055769 0.000004716 2 6 -0.000004642 -0.000021818 -0.000017248 3 6 -0.000007216 -0.000003700 -0.000014085 4 1 -0.000005209 0.000001864 -0.000007196 5 1 -0.000000228 0.000003501 0.000001897 6 1 0.000018050 0.000005045 0.000004229 7 1 0.000004018 -0.000007643 0.000010836 8 1 -0.000007774 0.000013928 0.000007886 9 6 0.000052879 -0.000067515 -0.000321608 10 7 -0.000134568 0.000154512 0.000383989 11 1 0.000093268 -0.000065217 -0.000062422 12 1 0.000075811 -0.000102617 0.000042898 13 8 -0.000070285 0.000034160 -0.000018718 14 1 0.000005925 -0.000011482 0.000006403 15 1 -0.000030445 0.000011214 -0.000021578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383989 RMS 0.000088021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347117 RMS 0.000053595 Search for a local minimum. Step number 17 out of a maximum of 76 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 13 14 15 16 17 DE= -3.25D-06 DEPred=-1.31D-06 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 9.2128D-01 4.2666D-01 Trust test= 2.47D+00 RLast= 1.42D-01 DXMaxT set to 5.48D-01 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00046 0.00380 0.00398 0.00546 0.02216 Eigenvalues --- 0.03549 0.03873 0.04570 0.04839 0.05357 Eigenvalues --- 0.05456 0.05514 0.08384 0.09169 0.12218 Eigenvalues --- 0.12998 0.15112 0.15735 0.15997 0.16007 Eigenvalues --- 0.16066 0.21892 0.21957 0.24867 0.29035 Eigenvalues --- 0.29515 0.29994 0.32087 0.34028 0.34215 Eigenvalues --- 0.34242 0.34433 0.34529 0.34550 0.35128 Eigenvalues --- 0.37309 0.43629 0.47298 0.99442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.68052333D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.39793 -0.05022 -1.78924 -0.30340 0.71487 RFO-DIIS coefs: 0.03006 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01098495 RMS(Int)= 0.00040129 Iteration 2 RMS(Cart)= 0.00018703 RMS(Int)= 0.00034577 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00034577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89228 -0.00002 0.00058 -0.00069 -0.00011 2.89217 R2 2.87872 -0.00002 -0.00076 0.00037 -0.00038 2.87834 R3 2.07183 0.00001 0.00032 -0.00002 0.00029 2.07212 R4 2.06891 0.00000 -0.00017 0.00013 -0.00004 2.06886 R5 2.88831 -0.00000 -0.00017 0.00003 -0.00015 2.88816 R6 2.06854 -0.00001 -0.00004 -0.00006 -0.00010 2.06845 R7 2.06243 -0.00000 -0.00028 0.00020 -0.00008 2.06235 R8 2.06397 -0.00001 0.00000 0.00000 0.00000 2.06398 R9 2.06685 -0.00000 0.00004 -0.00000 0.00004 2.06688 R10 2.06723 0.00001 -0.00001 0.00003 0.00002 2.06725 R11 2.58194 -0.00035 0.00189 -0.00278 -0.00089 2.58105 R12 2.30117 0.00003 0.00002 0.00012 0.00014 2.30130 R13 1.89918 0.00007 0.00036 -0.00051 -0.00015 1.89904 R14 1.90485 -0.00008 0.00077 -0.00121 -0.00044 1.90441 A1 1.96737 0.00003 0.00055 0.00018 0.00075 1.96811 A2 1.91230 -0.00001 -0.00062 0.00045 -0.00018 1.91212 A3 1.92999 0.00001 0.00078 -0.00080 0.00000 1.93000 A4 1.85905 0.00000 0.00060 0.00001 0.00060 1.85965 A5 1.93202 -0.00004 -0.00075 -0.00048 -0.00121 1.93081 A6 1.85850 0.00001 -0.00068 0.00072 0.00004 1.85854 A7 1.96533 -0.00001 0.00020 -0.00021 -0.00002 1.96532 A8 1.90494 0.00001 -0.00027 0.00010 -0.00017 1.90476 A9 1.89180 0.00001 -0.00016 0.00018 0.00002 1.89181 A10 1.91632 -0.00000 0.00007 0.00016 0.00023 1.91655 A11 1.92787 0.00000 0.00054 -0.00027 0.00027 1.92814 A12 1.85403 -0.00001 -0.00042 0.00007 -0.00035 1.85367 A13 1.93838 -0.00001 -0.00024 0.00009 -0.00015 1.93822 A14 1.94108 0.00000 0.00014 0.00009 0.00023 1.94131 A15 1.94782 0.00002 0.00036 -0.00019 0.00017 1.94799 A16 1.87838 0.00000 -0.00022 0.00007 -0.00015 1.87824 A17 1.87743 -0.00001 -0.00005 -0.00004 -0.00009 1.87734 A18 1.87758 -0.00001 -0.00001 -0.00002 -0.00003 1.87755 A19 2.01765 -0.00006 -0.00004 -0.00040 -0.00045 2.01721 A20 2.14046 0.00010 0.00131 0.00003 0.00134 2.14180 A21 2.12463 -0.00004 -0.00120 0.00043 -0.00077 2.12386 A22 2.13431 0.00002 0.00369 -0.00012 0.00195 2.13625 A23 2.06550 -0.00005 -0.00084 0.00167 -0.00079 2.06471 A24 2.07833 0.00004 0.00599 -0.00129 0.00307 2.08140 D1 3.04899 0.00001 0.00005 -0.00020 -0.00014 3.04885 D2 -1.10138 0.00000 0.00008 -0.00007 0.00002 -1.10136 D3 0.91078 0.00001 -0.00065 0.00016 -0.00048 0.91030 D4 0.98218 0.00000 -0.00061 -0.00062 -0.00124 0.98094 D5 3.11500 -0.00000 -0.00059 -0.00049 -0.00108 3.11392 D6 -1.15603 -0.00000 -0.00132 -0.00026 -0.00158 -1.15761 D7 -1.06113 -0.00001 0.00013 -0.00130 -0.00118 -1.06231 D8 1.07169 -0.00001 0.00015 -0.00118 -0.00102 1.07066 D9 3.08385 -0.00001 -0.00058 -0.00094 -0.00152 3.08233 D10 2.49359 -0.00001 0.01036 -0.00182 0.00853 2.50212 D11 -0.67931 0.00002 0.01303 0.00028 0.01330 -0.66601 D12 -1.69188 -0.00002 0.01030 -0.00116 0.00913 -1.68274 D13 1.41841 0.00002 0.01297 0.00094 0.01391 1.43232 D14 0.32164 -0.00002 0.00943 -0.00054 0.00890 0.33054 D15 -2.85126 0.00001 0.01211 0.00156 0.01367 -2.83759 D16 3.13849 -0.00000 -0.00023 -0.00007 -0.00030 3.13819 D17 -1.05318 -0.00001 -0.00058 0.00015 -0.00043 -1.05361 D18 1.04367 0.00000 -0.00025 0.00006 -0.00019 1.04348 D19 1.01211 -0.00000 -0.00007 -0.00016 -0.00023 1.01188 D20 3.10362 -0.00001 -0.00041 0.00005 -0.00036 3.10326 D21 -1.08271 -0.00000 -0.00009 -0.00004 -0.00012 -1.08284 D22 -1.02691 0.00001 0.00009 -0.00018 -0.00009 -1.02700 D23 1.06461 0.00000 -0.00026 0.00003 -0.00023 1.06438 D24 -3.12173 0.00001 0.00007 -0.00006 0.00001 -3.12172 D25 -0.11031 0.00010 0.04034 0.00052 0.04089 -0.06942 D26 3.14012 -0.00006 -0.02191 -0.00213 -0.02407 3.11606 D27 3.06228 0.00007 0.03765 -0.00155 0.03613 3.09841 D28 0.02953 -0.00010 -0.02460 -0.00420 -0.02883 0.00070 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.049326 0.001800 NO RMS Displacement 0.010970 0.001200 NO Predicted change in Energy=-1.450716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038232 -0.234263 -0.020319 2 6 0 0.005441 0.095199 1.473909 3 6 0 1.392627 0.057581 2.114341 4 1 0 1.340308 0.299412 3.178156 5 1 0 1.844624 -0.934130 2.022187 6 1 0 2.072360 0.775250 1.645704 7 1 0 -0.440822 1.084889 1.613397 8 1 0 -0.662451 -0.612500 1.968001 9 6 0 -1.352629 -0.324628 -0.634585 10 7 0 -1.466280 0.151941 -1.909525 11 1 0 -0.700672 0.590283 -2.390752 12 1 0 -2.363779 0.091590 -2.363895 13 8 0 -2.300924 -0.813645 -0.047534 14 1 0 0.510036 -1.212680 -0.170178 15 1 0 0.652296 0.492907 -0.561358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530469 0.000000 3 C 2.544864 1.528350 0.000000 4 H 3.494346 2.174404 1.092210 0.000000 5 H 2.815084 2.177779 1.093748 1.764150 0.000000 6 H 2.816457 2.182690 1.093940 1.763726 1.765101 7 H 2.153760 1.094575 2.160519 2.497573 3.076818 8 H 2.141830 1.091350 2.166511 2.511394 2.528202 9 C 1.523149 2.542903 3.903731 4.709388 4.201471 10 N 2.445774 3.690096 4.936978 5.812330 5.253569 11 H 2.616258 3.959710 4.996152 5.938260 5.317555 12 H 3.371674 4.510205 5.845198 6.669166 6.164452 13 O 2.409995 2.908626 4.367500 4.990245 4.635065 14 H 1.096521 2.160598 2.758905 3.766579 2.581701 15 H 1.094794 2.172304 2.810154 3.807199 3.183204 6 7 8 9 10 6 H 0.000000 7 H 2.532391 0.000000 8 H 3.083653 1.748140 0.000000 9 C 4.259109 2.805630 2.707891 0.000000 10 N 5.054715 3.785886 4.033078 1.365835 0.000000 11 H 4.900704 4.042940 4.521822 2.084761 1.004927 12 H 6.018605 4.528052 4.706971 2.046014 1.007769 13 O 4.951490 3.134183 2.605271 1.217796 2.257431 14 H 3.112901 3.060081 2.511325 2.115143 2.965357 15 H 2.639588 2.504977 3.057473 2.166437 2.534201 11 12 13 14 15 11 H 0.000000 12 H 1.736473 0.000000 13 O 3.165831 2.487755 0.000000 14 H 3.106032 3.843478 2.841789 0.000000 15 H 2.277429 3.536510 3.269954 1.755645 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221850 -0.495975 0.295358 2 6 0 1.343337 0.349201 -0.313148 3 6 0 2.733576 -0.186920 0.026944 4 1 0 3.513430 0.432088 -0.422032 5 1 0 2.900543 -0.197309 1.107822 6 1 0 2.871883 -1.208695 -0.338504 7 1 0 1.215583 0.386210 -1.399612 8 1 0 1.232548 1.375279 0.041723 9 6 0 -1.158976 0.105402 0.068097 10 7 0 -2.162533 -0.792163 -0.161589 11 1 0 -1.994374 -1.779966 -0.238053 12 1 0 -3.097262 -0.439917 -0.295014 13 8 0 -1.370727 1.303754 0.114395 14 1 0 0.359279 -0.561146 1.381279 15 1 0 0.263191 -1.521683 -0.085154 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5685142 1.8205143 1.5807232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5133054615 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.22D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002338 0.000028 0.000230 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.943110135 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000103896 -0.000023129 0.000123658 2 6 -0.000041856 -0.000005607 -0.000100791 3 6 0.000019795 -0.000002163 0.000036448 4 1 0.000003230 0.000003166 -0.000003828 5 1 -0.000009587 0.000004183 -0.000008802 6 1 0.000004097 0.000004009 -0.000003443 7 1 0.000012559 0.000005228 0.000008880 8 1 -0.000004517 -0.000013174 0.000032590 9 6 -0.000026174 -0.000022866 -0.000240263 10 7 -0.000122704 0.000061029 0.000388255 11 1 0.000044039 -0.000028862 -0.000109931 12 1 0.000019368 0.000004454 -0.000196836 13 8 0.000021536 -0.000021008 0.000089997 14 1 -0.000027179 0.000020428 -0.000003497 15 1 0.000003499 0.000014310 -0.000012436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388255 RMS 0.000086291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181387 RMS 0.000042702 Search for a local minimum. Step number 18 out of a maximum of 76 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 13 14 15 16 17 18 DE= -9.58D-06 DEPred=-1.45D-06 R= 6.61D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 9.2128D-01 2.1657D-01 Trust test= 6.61D+00 RLast= 7.22D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00046 0.00094 0.00382 0.00411 0.02011 Eigenvalues --- 0.03548 0.03842 0.04564 0.04836 0.05379 Eigenvalues --- 0.05456 0.05514 0.08401 0.09300 0.12211 Eigenvalues --- 0.13021 0.15596 0.15996 0.16000 0.16052 Eigenvalues --- 0.18359 0.21788 0.21912 0.25065 0.29500 Eigenvalues --- 0.29633 0.30215 0.32719 0.34055 0.34215 Eigenvalues --- 0.34248 0.34433 0.34531 0.34543 0.35479 Eigenvalues --- 0.37909 0.43944 0.60622 1.00498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.48237974D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.83046 -1.35321 -0.39420 -0.08304 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01293088 RMS(Int)= 0.00080996 Iteration 2 RMS(Cart)= 0.00044762 RMS(Int)= 0.00065153 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00065153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89217 -0.00004 0.00027 -0.00039 -0.00012 2.89204 R2 2.87834 0.00009 -0.00088 0.00066 -0.00022 2.87812 R3 2.07212 -0.00003 0.00051 -0.00016 0.00035 2.07247 R4 2.06886 0.00002 -0.00019 0.00013 -0.00006 2.06880 R5 2.88816 0.00002 -0.00032 0.00024 -0.00008 2.88808 R6 2.06845 0.00000 -0.00011 -0.00001 -0.00012 2.06833 R7 2.06235 0.00003 -0.00026 0.00014 -0.00013 2.06222 R8 2.06398 -0.00000 0.00002 -0.00002 -0.00000 2.06397 R9 2.06688 -0.00001 0.00006 -0.00003 0.00003 2.06692 R10 2.06725 0.00001 0.00004 0.00001 0.00005 2.06730 R11 2.58105 -0.00006 -0.00233 0.00081 -0.00152 2.57953 R12 2.30130 0.00003 0.00040 -0.00022 0.00018 2.30148 R13 1.89904 0.00007 -0.00044 0.00032 -0.00013 1.89891 R14 1.90441 0.00007 -0.00095 0.00053 -0.00042 1.90399 A1 1.96811 -0.00001 0.00072 -0.00006 0.00066 1.96878 A2 1.91212 0.00001 -0.00092 0.00035 -0.00058 1.91154 A3 1.93000 0.00000 -0.00007 -0.00005 -0.00012 1.92987 A4 1.85965 -0.00001 0.00083 -0.00020 0.00063 1.86027 A5 1.93081 0.00000 -0.00109 0.00010 -0.00099 1.92982 A6 1.85854 0.00000 0.00055 -0.00014 0.00041 1.85895 A7 1.96532 -0.00000 0.00006 -0.00005 0.00000 1.96532 A8 1.90476 0.00001 -0.00032 0.00002 -0.00030 1.90447 A9 1.89181 0.00002 -0.00039 0.00044 0.00005 1.89186 A10 1.91655 -0.00001 0.00033 -0.00022 0.00011 1.91666 A11 1.92814 -0.00001 0.00071 -0.00029 0.00042 1.92856 A12 1.85367 0.00000 -0.00044 0.00013 -0.00031 1.85336 A13 1.93822 0.00001 -0.00034 0.00016 -0.00018 1.93804 A14 1.94131 -0.00002 0.00037 -0.00022 0.00014 1.94146 A15 1.94799 0.00000 0.00040 -0.00012 0.00028 1.94827 A16 1.87824 0.00001 -0.00027 0.00015 -0.00013 1.87811 A17 1.87734 -0.00000 -0.00016 0.00005 -0.00011 1.87723 A18 1.87755 0.00000 -0.00002 0.00000 -0.00002 1.87752 A19 2.01721 0.00000 -0.00041 -0.00013 -0.00055 2.01665 A20 2.14180 -0.00010 0.00237 -0.00072 0.00164 2.14344 A21 2.12386 0.00010 -0.00175 0.00084 -0.00092 2.12294 A22 2.13625 -0.00003 0.00377 -0.00069 0.00003 2.13628 A23 2.06471 0.00018 -0.00280 0.00262 -0.00323 2.06148 A24 2.08140 -0.00014 0.00675 -0.00192 0.00177 2.08317 D1 3.04885 -0.00000 -0.00187 0.00027 -0.00160 3.04725 D2 -1.10136 -0.00001 -0.00163 -0.00004 -0.00166 -1.10302 D3 0.91030 0.00000 -0.00253 0.00036 -0.00217 0.90813 D4 0.98094 0.00001 -0.00275 0.00033 -0.00242 0.97852 D5 3.11392 -0.00000 -0.00251 0.00002 -0.00248 3.11143 D6 -1.15761 0.00001 -0.00341 0.00042 -0.00299 -1.16060 D7 -1.06231 -0.00001 -0.00282 0.00032 -0.00250 -1.06481 D8 1.07066 -0.00001 -0.00258 0.00002 -0.00256 1.06810 D9 3.08233 0.00000 -0.00348 0.00041 -0.00307 3.07926 D10 2.50212 -0.00002 -0.00044 -0.00011 -0.00056 2.50156 D11 -0.66601 -0.00000 0.00783 -0.00024 0.00760 -0.65841 D12 -1.68274 -0.00001 -0.00061 0.00015 -0.00046 -1.68321 D13 1.43232 0.00001 0.00766 0.00002 0.00769 1.44001 D14 0.33054 -0.00001 -0.00004 -0.00008 -0.00013 0.33041 D15 -2.83759 0.00000 0.00823 -0.00021 0.00802 -2.82956 D16 3.13819 -0.00000 -0.00079 -0.00009 -0.00088 3.13732 D17 -1.05361 -0.00000 -0.00112 0.00005 -0.00106 -1.05467 D18 1.04348 -0.00001 -0.00062 -0.00018 -0.00080 1.04268 D19 1.01188 -0.00000 -0.00066 0.00008 -0.00058 1.01130 D20 3.10326 -0.00000 -0.00099 0.00022 -0.00076 3.10250 D21 -1.08284 -0.00001 -0.00050 -0.00001 -0.00050 -1.08334 D22 -1.02700 0.00001 -0.00074 0.00023 -0.00051 -1.02751 D23 1.06438 0.00001 -0.00107 0.00037 -0.00070 1.06368 D24 -3.12172 0.00001 -0.00057 0.00014 -0.00043 -3.12215 D25 -0.06942 0.00007 0.07330 0.00019 0.07339 0.00397 D26 3.11606 -0.00006 -0.04309 -0.00010 -0.04310 3.07296 D27 3.09841 0.00006 0.06504 0.00034 0.06530 -3.11948 D28 0.00070 -0.00007 -0.05135 0.00005 -0.05119 -0.05049 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.062340 0.001800 NO RMS Displacement 0.012913 0.001200 NO Predicted change in Energy=-7.440647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036072 -0.225205 -0.019687 2 6 0 0.005432 0.094647 1.476606 3 6 0 1.393688 0.054460 2.114453 4 1 0 1.342800 0.290317 3.179676 5 1 0 1.846301 -0.936406 2.016224 6 1 0 2.072328 0.775219 1.648924 7 1 0 -0.441623 1.082936 1.622830 8 1 0 -0.661265 -0.616495 1.967205 9 6 0 -1.355269 -0.315556 -0.632582 10 7 0 -1.471347 0.169283 -1.903316 11 1 0 -0.691834 0.557294 -2.404862 12 1 0 -2.359973 0.073987 -2.368520 13 8 0 -2.304398 -0.803632 -0.045902 14 1 0 0.511080 -1.201235 -0.176184 15 1 0 0.646374 0.507591 -0.557315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530403 0.000000 3 C 2.544776 1.528306 0.000000 4 H 3.494169 2.174232 1.092208 0.000000 5 H 2.815611 2.177855 1.093765 1.764081 0.000000 6 H 2.816283 2.182872 1.093966 1.763673 1.765122 7 H 2.153435 1.094511 2.160515 2.497234 3.076864 8 H 2.141758 1.091281 2.166724 2.511706 2.528365 9 C 1.523034 2.543314 3.903828 4.709561 4.201389 10 N 2.444584 3.689217 4.935998 5.811271 5.252821 11 H 2.613659 3.970644 5.002645 5.949628 5.312181 12 H 3.368614 4.514483 5.846999 6.673814 6.159513 13 O 2.411030 2.908651 4.367986 4.990303 4.636625 14 H 1.096704 2.160255 2.757315 3.765405 2.580620 15 H 1.094762 2.172133 2.811076 3.807534 3.185601 6 7 8 9 10 6 H 0.000000 7 H 2.532848 0.000000 8 H 3.083942 1.747828 0.000000 9 C 4.259516 2.806672 2.707600 0.000000 10 N 5.054028 3.785340 4.031702 1.365031 0.000000 11 H 4.911341 4.069547 4.526996 2.083985 1.004859 12 H 6.023028 4.541906 4.707535 2.043197 1.007547 13 O 4.951862 3.132688 2.605285 1.217890 2.256219 14 H 3.110448 3.059662 2.512056 2.115652 2.965016 15 H 2.640541 2.503555 3.057236 2.165598 2.531979 11 12 13 14 15 11 H 0.000000 12 H 1.737122 0.000000 13 O 3.164992 2.483517 0.000000 14 H 3.083251 3.830858 2.846397 0.000000 15 H 2.281821 3.536467 3.269237 1.756034 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221637 -0.498318 0.289884 2 6 0 1.344079 0.351437 -0.310263 3 6 0 2.733719 -0.187211 0.028078 4 1 0 3.514153 0.434817 -0.415681 5 1 0 2.899412 -0.204863 1.109076 6 1 0 2.872678 -1.206501 -0.344080 7 1 0 1.217937 0.396454 -1.396548 8 1 0 1.232369 1.374865 0.051694 9 6 0 -1.158955 0.105053 0.067308 10 7 0 -2.161227 -0.790413 -0.171234 11 1 0 -2.002521 -1.782364 -0.195462 12 1 0 -3.100592 -0.438064 -0.263942 13 8 0 -1.371138 1.303325 0.116068 14 1 0 0.359165 -0.573448 1.375334 15 1 0 0.262212 -1.520368 -0.100335 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5758824 1.8207333 1.5804802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5359770517 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.21D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001416 0.000037 0.000044 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.943118288 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000170301 -0.000147862 0.000283667 2 6 -0.000056286 0.000068907 -0.000159222 3 6 0.000032178 -0.000013434 0.000089650 4 1 0.000013090 0.000001946 0.000003104 5 1 -0.000014123 0.000004447 -0.000017528 6 1 -0.000028667 -0.000000768 -0.000013225 7 1 0.000011760 0.000030652 0.000007452 8 1 0.000003905 -0.000070776 0.000069644 9 6 0.000017642 -0.000138246 0.000200025 10 7 -0.000205676 0.000061878 0.000076349 11 1 0.000045242 0.000044078 -0.000230758 12 1 -0.000088506 0.000147249 -0.000542009 13 8 0.000173625 -0.000057010 0.000267829 14 1 -0.000079790 0.000055837 -0.000029853 15 1 0.000005305 0.000013103 -0.000005125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542009 RMS 0.000132851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760061 RMS 0.000150695 Search for a local minimum. Step number 19 out of a maximum of 76 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 13 14 15 16 17 18 19 DE= -8.15D-06 DEPred=-7.44D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 9.2128D-01 3.5988D-01 Trust test= 1.10D+00 RLast= 1.20D-01 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00047 0.00076 0.00382 0.00404 0.01978 Eigenvalues --- 0.03548 0.03771 0.04551 0.04836 0.05357 Eigenvalues --- 0.05454 0.05515 0.08409 0.09170 0.12215 Eigenvalues --- 0.13015 0.15553 0.15997 0.16002 0.16050 Eigenvalues --- 0.17754 0.21810 0.21918 0.25057 0.29450 Eigenvalues --- 0.29543 0.30245 0.32842 0.34083 0.34217 Eigenvalues --- 0.34257 0.34433 0.34534 0.34540 0.35698 Eigenvalues --- 0.38234 0.43520 0.62045 1.00808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.33419586D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24998 -0.04736 -0.20263 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00554026 RMS(Int)= 0.00028585 Iteration 2 RMS(Cart)= 0.00006524 RMS(Int)= 0.00027696 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89204 -0.00001 -0.00005 -0.00025 -0.00030 2.89174 R2 2.87812 0.00014 -0.00013 0.00029 0.00016 2.87827 R3 2.07247 -0.00008 0.00015 -0.00003 0.00012 2.07259 R4 2.06880 0.00001 -0.00002 0.00002 -0.00000 2.06880 R5 2.88808 0.00003 -0.00005 0.00011 0.00005 2.88813 R6 2.06833 0.00002 -0.00005 0.00006 0.00001 2.06833 R7 2.06222 0.00008 -0.00005 0.00007 0.00002 2.06225 R8 2.06397 0.00000 -0.00000 -0.00001 -0.00001 2.06396 R9 2.06692 -0.00001 0.00002 -0.00001 0.00001 2.06693 R10 2.06730 -0.00001 0.00002 -0.00002 -0.00000 2.06729 R11 2.57953 0.00076 -0.00056 0.00148 0.00092 2.58045 R12 2.30148 0.00002 0.00007 -0.00027 -0.00019 2.30128 R13 1.89891 0.00017 -0.00006 0.00033 0.00027 1.89918 R14 1.90399 0.00031 -0.00019 0.00042 0.00023 1.90422 A1 1.96878 -0.00004 0.00032 0.00014 0.00046 1.96924 A2 1.91154 0.00006 -0.00018 0.00033 0.00015 1.91169 A3 1.92987 0.00000 -0.00003 0.00017 0.00014 1.93001 A4 1.86027 -0.00003 0.00028 -0.00063 -0.00036 1.85992 A5 1.92982 0.00002 -0.00049 0.00012 -0.00037 1.92944 A6 1.85895 -0.00000 0.00011 -0.00017 -0.00006 1.85889 A7 1.96532 0.00002 -0.00000 0.00002 0.00001 1.96534 A8 1.90447 -0.00000 -0.00011 0.00007 -0.00004 1.90443 A9 1.89186 0.00002 0.00002 0.00017 0.00019 1.89205 A10 1.91666 -0.00002 0.00007 -0.00013 -0.00006 1.91660 A11 1.92856 -0.00005 0.00016 -0.00023 -0.00007 1.92850 A12 1.85336 0.00002 -0.00015 0.00012 -0.00003 1.85333 A13 1.93804 0.00003 -0.00008 0.00011 0.00003 1.93807 A14 1.94146 -0.00002 0.00008 -0.00011 -0.00003 1.94143 A15 1.94827 -0.00004 0.00011 -0.00013 -0.00003 1.94824 A16 1.87811 0.00001 -0.00006 0.00008 0.00002 1.87813 A17 1.87723 0.00001 -0.00005 0.00005 -0.00000 1.87723 A18 1.87752 0.00002 -0.00001 0.00001 0.00000 1.87753 A19 2.01665 0.00017 -0.00023 -0.00000 -0.00024 2.01641 A20 2.14344 -0.00045 0.00068 -0.00060 0.00008 2.14352 A21 2.12294 0.00029 -0.00039 0.00059 0.00020 2.12314 A22 2.13628 -0.00010 0.00040 -0.00055 -0.00145 2.13483 A23 2.06148 0.00050 -0.00097 0.00220 -0.00006 2.06142 A24 2.08317 -0.00040 0.00106 -0.00166 -0.00190 2.08127 D1 3.04725 -0.00001 -0.00043 -0.00034 -0.00077 3.04648 D2 -1.10302 -0.00002 -0.00041 -0.00046 -0.00087 -1.10389 D3 0.90813 0.00002 -0.00064 -0.00019 -0.00083 0.90731 D4 0.97852 0.00002 -0.00086 0.00014 -0.00072 0.97781 D5 3.11143 0.00001 -0.00084 0.00003 -0.00081 3.11062 D6 -1.16060 0.00005 -0.00107 0.00030 -0.00077 -1.16137 D7 -1.06481 -0.00002 -0.00086 0.00005 -0.00081 -1.06562 D8 1.06810 -0.00002 -0.00085 -0.00006 -0.00091 1.06719 D9 3.07926 0.00001 -0.00108 0.00021 -0.00087 3.07839 D10 2.50156 -0.00002 0.00159 0.00038 0.00196 2.50352 D11 -0.65841 -0.00001 0.00459 -0.00012 0.00447 -0.65394 D12 -1.68321 0.00000 0.00173 0.00045 0.00218 -1.68103 D13 1.44001 0.00002 0.00474 -0.00005 0.00469 1.44470 D14 0.33041 -0.00001 0.00177 -0.00005 0.00172 0.33213 D15 -2.82956 0.00001 0.00478 -0.00054 0.00423 -2.82533 D16 3.13732 -0.00000 -0.00028 0.00021 -0.00007 3.13725 D17 -1.05467 0.00001 -0.00035 0.00032 -0.00003 -1.05471 D18 1.04268 -0.00001 -0.00024 0.00017 -0.00007 1.04261 D19 1.01130 -0.00001 -0.00019 0.00021 0.00002 1.01132 D20 3.10250 0.00000 -0.00026 0.00031 0.00005 3.10255 D21 -1.08334 -0.00001 -0.00015 0.00017 0.00002 -1.08332 D22 -1.02751 0.00001 -0.00015 0.00028 0.00014 -1.02738 D23 1.06368 0.00002 -0.00022 0.00039 0.00017 1.06385 D24 -3.12215 0.00000 -0.00011 0.00024 0.00013 -3.12202 D25 0.00397 0.00003 0.02663 -0.00042 0.02614 0.03011 D26 3.07296 -0.00002 -0.01565 -0.00078 -0.01637 3.05659 D27 -3.11948 0.00003 0.02364 0.00008 0.02367 -3.09582 D28 -0.05049 -0.00003 -0.01864 -0.00028 -0.01885 -0.06934 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.026163 0.001800 NO RMS Displacement 0.005535 0.001200 NO Predicted change in Energy=-2.168353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034963 -0.221055 -0.019068 2 6 0 0.005446 0.094400 1.478015 3 6 0 1.394288 0.053084 2.114583 4 1 0 1.344219 0.285883 3.180512 5 1 0 1.847294 -0.937280 2.013113 6 1 0 2.072157 0.775504 1.650513 7 1 0 -0.441910 1.082078 1.627443 8 1 0 -0.660478 -0.618392 1.967296 9 6 0 -1.356677 -0.311551 -0.631467 10 7 0 -1.473333 0.174848 -1.902074 11 1 0 -0.688640 0.543449 -2.410422 12 1 0 -2.357875 0.066750 -2.372494 13 8 0 -2.305816 -0.798446 -0.044038 14 1 0 0.511003 -1.196088 -0.179031 15 1 0 0.643723 0.514020 -0.555333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530242 0.000000 3 C 2.544678 1.528335 0.000000 4 H 3.494059 2.174276 1.092202 0.000000 5 H 2.815543 2.177866 1.093770 1.764096 0.000000 6 H 2.816166 2.182877 1.093965 1.763667 1.765126 7 H 2.153268 1.094515 2.160499 2.497240 3.076849 8 H 2.141765 1.091294 2.166711 2.511656 2.528381 9 C 1.523116 2.543637 3.904044 4.709878 4.201282 10 N 2.444873 3.690293 4.936761 5.812367 5.252816 11 H 2.612784 3.975342 5.005469 5.954612 5.309537 12 H 3.368548 4.518016 5.849168 6.677529 6.158333 13 O 2.411068 2.907877 4.367553 4.989614 4.636752 14 H 1.096765 2.160267 2.757044 3.765238 2.580339 15 H 1.094761 2.172091 2.811452 3.807792 3.186183 6 7 8 9 10 6 H 0.000000 7 H 2.532796 0.000000 8 H 3.083925 1.747819 0.000000 9 C 4.259815 2.807432 2.707843 0.000000 10 N 5.054915 3.787399 4.032615 1.365516 0.000000 11 H 4.915999 4.081097 4.529358 2.083742 1.005001 12 H 6.025952 4.549869 4.710027 2.043694 1.007668 13 O 4.951310 3.131192 2.604807 1.217787 2.256685 14 H 3.109921 3.059646 2.512533 2.115499 2.964107 15 H 2.640938 2.503158 3.057279 2.165401 2.531931 11 12 13 14 15 11 H 0.000000 12 H 1.736383 0.000000 13 O 3.164762 2.484549 0.000000 14 H 3.073148 3.825768 2.847949 0.000000 15 H 2.284166 3.537190 3.268603 1.756043 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221516 -0.499414 0.286736 2 6 0 1.344631 0.352489 -0.308677 3 6 0 2.733844 -0.187930 0.028725 4 1 0 3.514869 0.435713 -0.411702 5 1 0 2.898484 -0.210137 1.109804 6 1 0 2.872863 -1.205698 -0.347546 7 1 0 1.219569 0.402012 -1.394895 8 1 0 1.232959 1.374491 0.057336 9 6 0 -1.158989 0.105274 0.066639 10 7 0 -2.161913 -0.789584 -0.174212 11 1 0 -2.006292 -1.782449 -0.179452 12 1 0 -3.103257 -0.438366 -0.251108 13 8 0 -1.370208 1.303562 0.116604 14 1 0 0.358263 -0.579858 1.371965 15 1 0 0.261588 -1.519634 -0.108292 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5779224 1.8205823 1.5800214 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5239390565 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.20D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000747 0.000018 0.000138 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -287.943121400 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000158247 -0.000169336 0.000168840 2 6 -0.000062467 0.000091975 -0.000095762 3 6 0.000030196 -0.000016505 0.000071286 4 1 0.000009660 0.000001110 0.000003756 5 1 -0.000011007 0.000004896 -0.000013141 6 1 -0.000027345 -0.000000610 -0.000012442 7 1 0.000007899 0.000017172 0.000000464 8 1 0.000006629 -0.000067957 0.000058459 9 6 0.000024106 -0.000063509 0.000045874 10 7 -0.000147707 0.000012914 0.000118279 11 1 0.000022074 0.000030707 -0.000173072 12 1 -0.000069409 0.000127903 -0.000420774 13 8 0.000129898 -0.000047648 0.000245755 14 1 -0.000069942 0.000059020 -0.000006478 15 1 -0.000000832 0.000019867 0.000008954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420774 RMS 0.000103336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520963 RMS 0.000116447 Search for a local minimum. Step number 20 out of a maximum of 76 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 13 14 15 16 17 18 19 20 DE= -3.11D-06 DEPred=-2.17D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 9.2128D-01 1.3255D-01 Trust test= 1.44D+00 RLast= 4.42D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00048 0.00080 0.00382 0.00406 0.01982 Eigenvalues --- 0.03548 0.03780 0.04554 0.04837 0.05368 Eigenvalues --- 0.05453 0.05516 0.08387 0.08996 0.12219 Eigenvalues --- 0.12998 0.14891 0.15751 0.15997 0.16004 Eigenvalues --- 0.16085 0.21824 0.21914 0.24905 0.29132 Eigenvalues --- 0.29499 0.30076 0.32310 0.34058 0.34217 Eigenvalues --- 0.34256 0.34433 0.34529 0.34543 0.35316 Eigenvalues --- 0.38015 0.43176 0.45526 0.99356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.07201625D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76892 -0.55088 -0.56243 0.34439 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00339192 RMS(Int)= 0.00004739 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00002355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89174 0.00002 -0.00022 -0.00000 -0.00023 2.89151 R2 2.87827 0.00011 0.00020 0.00017 0.00037 2.87865 R3 2.07259 -0.00008 0.00006 -0.00011 -0.00004 2.07254 R4 2.06880 0.00001 0.00000 -0.00002 -0.00001 2.06878 R5 2.88813 0.00002 0.00007 0.00008 0.00015 2.88829 R6 2.06833 0.00001 0.00001 0.00002 0.00003 2.06837 R7 2.06225 0.00007 0.00002 0.00010 0.00012 2.06237 R8 2.06396 0.00000 -0.00001 -0.00001 -0.00002 2.06395 R9 2.06693 -0.00001 0.00000 -0.00001 -0.00001 2.06691 R10 2.06729 -0.00001 0.00000 -0.00002 -0.00002 2.06727 R11 2.58045 0.00052 0.00068 0.00101 0.00169 2.58214 R12 2.30128 0.00004 -0.00016 -0.00018 -0.00034 2.30095 R13 1.89918 0.00012 0.00023 0.00031 0.00054 1.89972 R14 1.90422 0.00024 0.00024 0.00034 0.00058 1.90479 A1 1.96924 -0.00007 0.00024 -0.00027 -0.00003 1.96921 A2 1.91169 0.00005 0.00005 0.00030 0.00034 1.91203 A3 1.93001 0.00000 0.00008 0.00000 0.00008 1.93009 A4 1.85992 -0.00000 -0.00034 -0.00010 -0.00044 1.85948 A5 1.92944 0.00003 -0.00008 -0.00006 -0.00014 1.92930 A6 1.85889 0.00000 0.00003 0.00016 0.00019 1.85908 A7 1.96534 0.00002 0.00002 -0.00000 0.00001 1.96535 A8 1.90443 -0.00000 -0.00004 0.00005 0.00001 1.90444 A9 1.89205 0.00002 0.00015 0.00011 0.00026 1.89231 A10 1.91660 -0.00001 -0.00010 -0.00002 -0.00012 1.91648 A11 1.92850 -0.00004 -0.00005 -0.00028 -0.00034 1.92816 A12 1.85333 0.00002 0.00003 0.00017 0.00019 1.85352 A13 1.93807 0.00003 0.00004 0.00006 0.00010 1.93817 A14 1.94143 -0.00002 -0.00007 -0.00005 -0.00012 1.94131 A15 1.94824 -0.00004 -0.00002 -0.00016 -0.00018 1.94806 A16 1.87813 0.00000 0.00004 0.00007 0.00011 1.87825 A17 1.87723 0.00001 0.00001 0.00006 0.00006 1.87729 A18 1.87753 0.00002 0.00001 0.00003 0.00004 1.87757 A19 2.01641 0.00016 -0.00015 0.00021 0.00006 2.01648 A20 2.14352 -0.00040 -0.00004 -0.00076 -0.00080 2.14272 A21 2.12314 0.00024 0.00022 0.00055 0.00077 2.12391 A22 2.13483 -0.00007 -0.00178 -0.00046 -0.00213 2.13271 A23 2.06142 0.00039 -0.00048 0.00173 0.00136 2.06278 A24 2.08127 -0.00032 -0.00213 -0.00126 -0.00329 2.07799 D1 3.04648 -0.00000 -0.00089 0.00088 -0.00001 3.04647 D2 -1.10389 -0.00000 -0.00104 0.00088 -0.00015 -1.10404 D3 0.90731 0.00002 -0.00094 0.00116 0.00022 0.90753 D4 0.97781 0.00001 -0.00065 0.00098 0.00033 0.97813 D5 3.11062 0.00001 -0.00079 0.00098 0.00019 3.11081 D6 -1.16137 0.00004 -0.00070 0.00126 0.00056 -1.16081 D7 -1.06562 -0.00002 -0.00076 0.00060 -0.00016 -1.06578 D8 1.06719 -0.00002 -0.00091 0.00061 -0.00030 1.06689 D9 3.07839 0.00001 -0.00081 0.00089 0.00007 3.07846 D10 2.50352 -0.00003 -0.00155 -0.00050 -0.00205 2.50147 D11 -0.65394 -0.00000 0.00051 -0.00005 0.00046 -0.65347 D12 -1.68103 -0.00001 -0.00157 -0.00036 -0.00193 -1.68296 D13 1.44470 0.00001 0.00049 0.00009 0.00058 1.44528 D14 0.33213 -0.00000 -0.00177 -0.00026 -0.00203 0.33010 D15 -2.82533 0.00003 0.00030 0.00019 0.00049 -2.82484 D16 3.13725 -0.00000 -0.00014 0.00027 0.00013 3.13738 D17 -1.05471 0.00001 -0.00011 0.00037 0.00026 -1.05445 D18 1.04261 -0.00000 -0.00016 0.00026 0.00010 1.04271 D19 1.01132 -0.00001 -0.00003 0.00022 0.00019 1.01151 D20 3.10255 0.00001 -0.00000 0.00032 0.00032 3.10286 D21 -1.08332 -0.00001 -0.00005 0.00022 0.00016 -1.08316 D22 -1.02738 0.00000 0.00003 0.00020 0.00023 -1.02715 D23 1.06385 0.00001 0.00006 0.00030 0.00036 1.06421 D24 -3.12202 0.00000 0.00001 0.00020 0.00020 -3.12182 D25 0.03011 0.00003 0.02202 0.00046 0.02249 0.05260 D26 3.05659 0.00001 -0.01370 0.00050 -0.01321 3.04338 D27 -3.09582 0.00001 0.01999 0.00003 0.02002 -3.07579 D28 -0.06934 -0.00001 -0.01573 0.00006 -0.01567 -0.08501 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.016939 0.001800 NO RMS Displacement 0.003390 0.001200 NO Predicted change in Energy=-2.030142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034487 -0.219274 -0.018656 2 6 0 0.005447 0.094206 1.478729 3 6 0 1.394620 0.052585 2.114747 4 1 0 1.344962 0.283845 3.181020 5 1 0 1.847959 -0.937440 2.011532 6 1 0 2.071860 0.775982 1.651307 7 1 0 -0.442094 1.081596 1.629619 8 1 0 -0.659818 -0.619539 1.967660 9 6 0 -1.357559 -0.309518 -0.630660 10 7 0 -1.475656 0.181065 -1.900487 11 1 0 -0.686775 0.534485 -2.413675 12 1 0 -2.356482 0.063680 -2.376276 13 8 0 -2.305659 -0.797223 -0.042596 14 1 0 0.510466 -1.194016 -0.180413 15 1 0 0.642607 0.516769 -0.554302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530122 0.000000 3 C 2.544656 1.528415 0.000000 4 H 3.494052 2.174410 1.092193 0.000000 5 H 2.815333 2.177848 1.093764 1.764156 0.000000 6 H 2.816060 2.182811 1.093953 1.763690 1.765137 7 H 2.153184 1.094532 2.160493 2.497363 3.076801 8 H 2.141897 1.091358 2.166587 2.511471 2.528226 9 C 1.523314 2.543678 3.904211 4.710054 4.201286 10 N 2.445831 3.690570 4.937316 5.812759 5.253699 11 H 2.612372 3.977917 5.007098 5.957465 5.307908 12 H 3.369744 4.521140 5.851511 6.680771 6.158930 13 O 2.410578 2.906938 4.366734 4.988732 4.635908 14 H 1.096742 2.160396 2.757445 3.765593 2.580570 15 H 1.094753 2.172038 2.811550 3.807912 3.186079 6 7 8 9 10 6 H 0.000000 7 H 2.532554 0.000000 8 H 3.083767 1.748009 0.000000 9 C 4.259882 2.807515 2.708177 0.000000 10 N 5.055100 3.786932 4.033499 1.366411 0.000000 11 H 4.918583 4.087472 4.530849 2.083610 1.005286 12 H 6.028185 4.555023 4.713304 2.045556 1.007973 13 O 4.950450 3.130358 2.604130 1.217609 2.257812 14 H 3.110312 3.059738 2.512729 2.115319 2.965498 15 H 2.640960 2.503022 3.057417 2.165466 2.532182 11 12 13 14 15 11 H 0.000000 12 H 1.735217 0.000000 13 O 3.164846 2.487931 0.000000 14 H 3.067337 3.824004 2.847279 0.000000 15 H 2.285790 3.538278 3.268133 1.756143 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221450 -0.499562 0.286345 2 6 0 1.344685 0.352455 -0.308369 3 6 0 2.733850 -0.188500 0.028737 4 1 0 3.515088 0.435300 -0.411065 5 1 0 2.898220 -0.211689 1.109831 6 1 0 2.872538 -1.205982 -0.348397 7 1 0 1.219782 0.402653 -1.394591 8 1 0 1.233567 1.374308 0.058417 9 6 0 -1.159078 0.105685 0.066564 10 7 0 -2.162450 -0.789133 -0.177621 11 1 0 -2.008736 -1.782531 -0.166148 12 1 0 -3.105910 -0.440421 -0.243135 13 8 0 -1.368953 1.304005 0.117084 14 1 0 0.357621 -0.580725 1.371569 15 1 0 0.261160 -1.519485 -0.109465 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5749463 1.8205061 1.5798922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5025352564 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.20D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000008 0.000129 Ang= -0.02 deg. 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) = -287.943123786 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000075536 -0.000117340 -0.000041029 2 6 -0.000039425 0.000071011 0.000022934 3 6 0.000011113 -0.000009423 0.000012630 4 1 0.000002150 -0.000000594 0.000003314 5 1 -0.000001692 0.000003275 -0.000002414 6 1 -0.000011083 0.000000359 -0.000004562 7 1 -0.000001329 -0.000007482 -0.000007793 8 1 0.000008361 -0.000028978 0.000016396 9 6 0.000040386 0.000087661 -0.000244855 10 7 -0.000011852 -0.000064866 0.000189282 11 1 -0.000060982 -0.000014073 -0.000020308 12 1 0.000033414 0.000055323 -0.000088901 13 8 -0.000018392 -0.000034757 0.000121762 14 1 -0.000030871 0.000040051 0.000022372 15 1 0.000004665 0.000019833 0.000021169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244855 RMS 0.000062588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138329 RMS 0.000035950 Search for a local minimum. Step number 21 out of a maximum of 76 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 13 14 15 16 17 18 19 20 21 DE= -2.39D-06 DEPred=-2.03D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 9.2128D-01 1.1078D-01 Trust test= 1.18D+00 RLast= 3.69D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00047 0.00079 0.00381 0.00412 0.02010 Eigenvalues --- 0.03549 0.03878 0.04579 0.04834 0.05397 Eigenvalues --- 0.05453 0.05515 0.08361 0.09090 0.12201 Eigenvalues --- 0.12717 0.13267 0.15662 0.15997 0.16007 Eigenvalues --- 0.16065 0.21721 0.21906 0.24737 0.28202 Eigenvalues --- 0.29492 0.29846 0.31195 0.33852 0.34209 Eigenvalues --- 0.34253 0.34433 0.34515 0.34549 0.34676 Eigenvalues --- 0.37050 0.44059 0.48130 0.98876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.87783371D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46004 -2.00000 1.81510 -0.27515 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00392760 RMS(Int)= 0.00005789 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00005758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89151 0.00005 0.00033 -0.00001 0.00032 2.89183 R2 2.87865 0.00003 -0.00013 0.00026 0.00013 2.87878 R3 2.07254 -0.00005 -0.00010 -0.00011 -0.00022 2.07233 R4 2.06878 0.00001 -0.00002 0.00001 -0.00002 2.06877 R5 2.88829 0.00000 -0.00004 0.00008 0.00004 2.88832 R6 2.06837 -0.00001 -0.00003 0.00003 -0.00000 2.06836 R7 2.06237 0.00002 -0.00002 0.00006 0.00004 2.06241 R8 2.06395 0.00000 0.00001 -0.00000 0.00001 2.06395 R9 2.06691 -0.00000 -0.00001 -0.00001 -0.00002 2.06689 R10 2.06727 -0.00001 0.00001 -0.00002 -0.00001 2.06726 R11 2.58214 -0.00008 -0.00105 0.00081 -0.00024 2.58190 R12 2.30095 0.00009 0.00019 -0.00010 0.00009 2.30104 R13 1.89972 -0.00004 -0.00020 0.00011 -0.00009 1.89962 R14 1.90479 0.00001 -0.00020 0.00022 0.00002 1.90482 A1 1.96921 -0.00007 -0.00054 -0.00024 -0.00078 1.96843 A2 1.91203 0.00002 -0.00023 0.00017 -0.00005 1.91198 A3 1.93009 -0.00000 -0.00021 -0.00005 -0.00026 1.92983 A4 1.85948 0.00003 0.00052 -0.00031 0.00021 1.85968 A5 1.92930 0.00003 0.00024 0.00023 0.00047 1.92977 A6 1.85908 0.00000 0.00029 0.00021 0.00051 1.85958 A7 1.96535 0.00000 -0.00001 0.00000 -0.00001 1.96534 A8 1.90444 -0.00000 -0.00001 0.00001 -0.00001 1.90443 A9 1.89231 0.00000 -0.00016 0.00007 -0.00008 1.89222 A10 1.91648 0.00000 0.00007 -0.00005 0.00002 1.91649 A11 1.92816 -0.00001 0.00007 -0.00021 -0.00014 1.92802 A12 1.85352 0.00001 0.00005 0.00018 0.00024 1.85376 A13 1.93817 0.00001 -0.00005 0.00008 0.00002 1.93819 A14 1.94131 -0.00000 0.00003 -0.00008 -0.00005 1.94126 A15 1.94806 -0.00002 0.00004 -0.00012 -0.00009 1.94798 A16 1.87825 -0.00000 -0.00002 0.00006 0.00004 1.87829 A17 1.87729 0.00000 -0.00000 0.00004 0.00004 1.87733 A18 1.87757 0.00001 0.00001 0.00003 0.00004 1.87760 A19 2.01648 0.00007 0.00024 0.00016 0.00040 2.01688 A20 2.14272 -0.00014 -0.00004 -0.00067 -0.00071 2.14201 A21 2.12391 0.00007 -0.00020 0.00052 0.00032 2.12423 A22 2.13271 -0.00001 0.00126 -0.00119 -0.00020 2.13251 A23 2.06278 0.00011 -0.00016 0.00107 0.00064 2.06342 A24 2.07799 -0.00010 0.00190 -0.00233 -0.00070 2.07728 D1 3.04647 0.00001 0.00074 0.00055 0.00129 3.04776 D2 -1.10404 0.00001 0.00081 0.00049 0.00130 -1.10274 D3 0.90753 0.00002 0.00078 0.00076 0.00154 0.90906 D4 0.97813 0.00000 0.00059 0.00097 0.00156 0.97969 D5 3.11081 0.00001 0.00065 0.00092 0.00157 3.11238 D6 -1.16081 0.00002 0.00062 0.00118 0.00180 -1.15900 D7 -1.06578 -0.00001 0.00049 0.00064 0.00113 -1.06465 D8 1.06689 -0.00000 0.00056 0.00058 0.00114 1.06803 D9 3.07846 0.00000 0.00053 0.00085 0.00137 3.07983 D10 2.50147 -0.00002 -0.00412 -0.00437 -0.00849 2.49298 D11 -0.65347 0.00000 -0.00459 -0.00294 -0.00752 -0.66100 D12 -1.68296 -0.00003 -0.00438 -0.00450 -0.00887 -1.69184 D13 1.44528 -0.00000 -0.00484 -0.00307 -0.00791 1.43737 D14 0.33010 0.00001 -0.00362 -0.00430 -0.00792 0.32218 D15 -2.82484 0.00003 -0.00409 -0.00287 -0.00696 -2.83180 D16 3.13738 -0.00000 -0.00008 0.00030 0.00022 3.13760 D17 -1.05445 0.00000 -0.00012 0.00038 0.00026 -1.05419 D18 1.04271 -0.00000 -0.00007 0.00028 0.00021 1.04292 D19 1.01151 0.00000 -0.00010 0.00032 0.00022 1.01173 D20 3.10286 0.00000 -0.00014 0.00040 0.00026 3.10313 D21 -1.08316 0.00000 -0.00009 0.00030 0.00022 -1.08294 D22 -1.02715 -0.00000 -0.00025 0.00025 0.00000 -1.02715 D23 1.06421 0.00000 -0.00029 0.00033 0.00004 1.06425 D24 -3.12182 -0.00000 -0.00023 0.00023 -0.00000 -3.12182 D25 0.05260 0.00001 -0.00972 0.01211 0.00237 0.05497 D26 3.04338 0.00002 0.00728 -0.00698 0.00032 3.04370 D27 -3.07579 -0.00001 -0.00927 0.01071 0.00143 -3.07437 D28 -0.08501 0.00000 0.00773 -0.00838 -0.00063 -0.08564 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.012812 0.001800 NO RMS Displacement 0.003928 0.001200 NO Predicted change in Energy=-1.605737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035436 -0.222821 -0.019194 2 6 0 0.005419 0.094335 1.477571 3 6 0 1.394158 0.053908 2.114660 4 1 0 1.343818 0.287547 3.180386 5 1 0 1.847378 -0.936413 2.013907 6 1 0 2.071766 0.776181 1.650022 7 1 0 -0.441990 1.082195 1.625742 8 1 0 -0.660205 -0.618267 1.967731 9 6 0 -1.356694 -0.312197 -0.631306 10 7 0 -1.476541 0.184819 -1.898324 11 1 0 -0.688243 0.540537 -2.410722 12 1 0 -2.357319 0.068840 -2.374574 13 8 0 -2.303528 -0.804003 -0.044516 14 1 0 0.509807 -1.198695 -0.178051 15 1 0 0.645103 0.511238 -0.555784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530292 0.000000 3 C 2.544806 1.528435 0.000000 4 H 3.494231 2.174447 1.092196 0.000000 5 H 2.815287 2.177822 1.093753 1.764178 0.000000 6 H 2.816190 2.182760 1.093946 1.763714 1.765146 7 H 2.153327 1.094530 2.160521 2.497497 3.076793 8 H 2.142000 1.091382 2.166521 2.511401 2.528106 9 C 1.523383 2.543222 3.904042 4.709719 4.201532 10 N 2.446095 3.687962 4.935797 5.810187 5.254632 11 H 2.612630 3.974806 5.005225 5.954306 5.309246 12 H 3.370187 4.519093 5.850387 6.678609 6.160257 13 O 2.410221 2.907748 4.367028 4.989449 4.635154 14 H 1.096628 2.160420 2.758191 3.766110 2.581195 15 H 1.094745 2.171989 2.810962 3.807520 3.185038 6 7 8 9 10 6 H 0.000000 7 H 2.532430 0.000000 8 H 3.083681 1.748183 0.000000 9 C 4.259502 2.806292 2.708093 0.000000 10 N 5.052817 3.780823 4.032089 1.366281 0.000000 11 H 4.915569 4.080083 4.529290 2.083340 1.005237 12 H 6.026151 4.549495 4.712528 2.045831 1.007985 13 O 4.950923 3.132544 2.604640 1.217657 2.257937 14 H 3.111543 3.059746 2.512012 2.115453 2.969685 15 H 2.640292 2.503362 3.057407 2.165858 2.531865 11 12 13 14 15 11 H 0.000000 12 H 1.734826 0.000000 13 O 3.164785 2.488758 0.000000 14 H 3.073283 3.827763 2.844023 0.000000 15 H 2.284614 3.538114 3.268895 1.756376 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221588 -0.497892 0.291213 2 6 0 1.343799 0.350754 -0.310649 3 6 0 2.733640 -0.187736 0.027705 4 1 0 3.514062 0.433596 -0.417021 5 1 0 2.899537 -0.204316 1.108677 6 1 0 2.871992 -1.207447 -0.343463 7 1 0 1.217187 0.394098 -1.396967 8 1 0 1.233048 1.374805 0.050136 9 6 0 -1.159160 0.105631 0.067628 10 7 0 -2.160886 -0.789924 -0.179863 11 1 0 -2.006536 -1.783149 -0.166404 12 1 0 -3.104670 -0.442623 -0.248335 13 8 0 -1.369763 1.303912 0.117220 14 1 0 0.358604 -0.570834 1.376800 15 1 0 0.261885 -1.520497 -0.097528 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5680086 1.8207813 1.5806806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5069656804 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.20D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001152 -0.000033 -0.000144 Ang= 0.13 deg. 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) = -287.943124206 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007711 -0.000038202 -0.000022192 2 6 -0.000007224 0.000023383 0.000020827 3 6 -0.000001962 -0.000001325 -0.000003318 4 1 0.000001154 -0.000000901 0.000001361 5 1 0.000001552 0.000000843 -0.000000247 6 1 -0.000002715 0.000000617 -0.000000603 7 1 -0.000002659 -0.000005223 -0.000004244 8 1 0.000003707 -0.000007132 0.000003987 9 6 0.000036202 0.000046147 -0.000073876 10 7 -0.000017244 -0.000045010 0.000073754 11 1 -0.000003287 0.000007425 -0.000021805 12 1 0.000006903 0.000023124 -0.000026942 13 8 -0.000018246 -0.000020091 0.000039579 14 1 -0.000007989 0.000010970 0.000007229 15 1 0.000004098 0.000005375 0.000006490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073876 RMS 0.000023260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041117 RMS 0.000011841 Search for a local minimum. Step number 22 out of a maximum of 76 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 13 14 15 16 17 18 19 20 21 22 DE= -4.20D-07 DEPred=-1.61D-07 R= 2.62D+00 Trust test= 2.62D+00 RLast= 2.03D-02 DXMaxT set to 5.48D-01 ITU= 0 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00038 0.00088 0.00341 0.00382 0.01968 Eigenvalues --- 0.03550 0.03741 0.04542 0.04829 0.05317 Eigenvalues --- 0.05455 0.05513 0.08386 0.09067 0.11940 Eigenvalues --- 0.12408 0.13131 0.15757 0.15999 0.16008 Eigenvalues --- 0.16056 0.20923 0.21915 0.24814 0.26799 Eigenvalues --- 0.29379 0.29543 0.30464 0.33555 0.34204 Eigenvalues --- 0.34251 0.34433 0.34499 0.34533 0.34591 Eigenvalues --- 0.36784 0.43918 0.46421 0.97410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.23515299D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24416 0.07475 -0.86514 0.54623 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00288667 RMS(Int)= 0.00006590 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00006539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89183 0.00002 0.00017 0.00002 0.00019 2.89202 R2 2.87878 -0.00000 0.00007 -0.00006 0.00001 2.87879 R3 2.07233 -0.00001 -0.00013 0.00001 -0.00012 2.07221 R4 2.06877 0.00000 -0.00001 0.00001 0.00000 2.06877 R5 2.88832 -0.00000 0.00003 -0.00003 -0.00000 2.88832 R6 2.06836 -0.00000 0.00001 -0.00001 -0.00000 2.06836 R7 2.06241 0.00000 0.00004 -0.00002 0.00001 2.06242 R8 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R9 2.06689 -0.00000 -0.00001 0.00001 -0.00001 2.06689 R10 2.06726 -0.00000 -0.00001 0.00000 -0.00000 2.06725 R11 2.58190 -0.00003 -0.00002 -0.00016 -0.00018 2.58171 R12 2.30104 0.00004 0.00002 0.00005 0.00008 2.30112 R13 1.89962 0.00001 0.00000 0.00000 0.00001 1.89963 R14 1.90482 0.00000 0.00007 -0.00007 -0.00001 1.90481 A1 1.96843 -0.00002 -0.00045 0.00006 -0.00039 1.96805 A2 1.91198 0.00000 0.00002 -0.00004 -0.00002 1.91196 A3 1.92983 -0.00000 -0.00012 -0.00001 -0.00013 1.92970 A4 1.85968 0.00001 0.00010 0.00000 0.00011 1.85979 A5 1.92977 0.00001 0.00027 0.00003 0.00030 1.93007 A6 1.85958 0.00000 0.00022 -0.00005 0.00017 1.85975 A7 1.96534 -0.00000 -0.00001 -0.00002 -0.00003 1.96532 A8 1.90443 -0.00000 0.00002 -0.00002 0.00001 1.90444 A9 1.89222 0.00000 -0.00004 -0.00001 -0.00005 1.89217 A10 1.91649 0.00000 -0.00000 0.00002 0.00002 1.91651 A11 1.92802 -0.00000 -0.00010 0.00006 -0.00004 1.92798 A12 1.85376 0.00000 0.00014 -0.00004 0.00010 1.85385 A13 1.93819 0.00000 0.00002 -0.00001 0.00001 1.93820 A14 1.94126 0.00000 -0.00003 0.00002 -0.00001 1.94125 A15 1.94798 -0.00000 -0.00006 0.00004 -0.00003 1.94795 A16 1.87829 -0.00000 0.00003 -0.00003 0.00001 1.87830 A17 1.87733 0.00000 0.00003 -0.00002 0.00001 1.87734 A18 1.87760 0.00000 0.00002 -0.00001 0.00001 1.87761 A19 2.01688 0.00003 0.00025 -0.00002 0.00023 2.01711 A20 2.14201 -0.00004 -0.00047 0.00012 -0.00035 2.14166 A21 2.12423 0.00001 0.00022 -0.00010 0.00012 2.12434 A22 2.13251 0.00000 0.00006 0.00012 0.00049 2.13299 A23 2.06342 0.00003 0.00063 -0.00016 0.00077 2.06420 A24 2.07728 -0.00004 -0.00018 0.00004 0.00016 2.07745 D1 3.04776 0.00000 0.00073 0.00026 0.00099 3.04875 D2 -1.10274 0.00000 0.00074 0.00026 0.00101 -1.10173 D3 0.90906 0.00001 0.00090 0.00020 0.00110 0.91016 D4 0.97969 0.00000 0.00088 0.00024 0.00111 0.98081 D5 3.11238 0.00000 0.00089 0.00024 0.00113 3.11351 D6 -1.15900 0.00000 0.00104 0.00018 0.00122 -1.15778 D7 -1.06465 -0.00000 0.00067 0.00033 0.00100 -1.06366 D8 1.06803 0.00000 0.00068 0.00033 0.00101 1.06905 D9 3.07983 0.00000 0.00083 0.00027 0.00111 3.08094 D10 2.49298 -0.00001 -0.00380 0.00014 -0.00366 2.48932 D11 -0.66100 -0.00000 -0.00413 0.00002 -0.00411 -0.66511 D12 -1.69184 -0.00001 -0.00397 0.00013 -0.00385 -1.69568 D13 1.43737 -0.00000 -0.00431 0.00001 -0.00430 1.43307 D14 0.32218 0.00000 -0.00352 0.00008 -0.00344 0.31874 D15 -2.83180 0.00001 -0.00386 -0.00003 -0.00389 -2.83569 D16 3.13760 -0.00000 0.00013 0.00010 0.00024 3.13783 D17 -1.05419 0.00000 0.00016 0.00008 0.00024 -1.05395 D18 1.04292 0.00000 0.00012 0.00011 0.00023 1.04315 D19 1.01173 0.00000 0.00011 0.00012 0.00023 1.01196 D20 3.10313 0.00000 0.00014 0.00010 0.00024 3.10337 D21 -1.08294 0.00000 0.00010 0.00013 0.00022 -1.08272 D22 -1.02715 -0.00000 -0.00000 0.00012 0.00012 -1.02703 D23 1.06425 0.00000 0.00003 0.00010 0.00013 1.06438 D24 -3.12182 -0.00000 -0.00001 0.00012 0.00011 -3.12171 D25 0.05497 0.00000 -0.00653 -0.00002 -0.00654 0.04844 D26 3.04370 0.00001 0.00481 -0.00002 0.00477 3.04847 D27 -3.07437 -0.00000 -0.00619 0.00009 -0.00609 -3.08046 D28 -0.08564 0.00001 0.00515 0.00009 0.00522 -0.08042 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011582 0.001800 NO RMS Displacement 0.002887 0.001200 NO Predicted change in Energy=-1.094560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036019 -0.225445 -0.019462 2 6 0 0.005388 0.094349 1.476832 3 6 0 1.393865 0.054901 2.114551 4 1 0 1.343098 0.290170 3.179900 5 1 0 1.847120 -0.935570 2.015484 6 1 0 2.071639 0.776468 1.649064 7 1 0 -0.442008 1.082498 1.623094 8 1 0 -0.660437 -0.617434 1.967921 9 6 0 -1.356060 -0.314287 -0.631781 10 7 0 -1.476317 0.184643 -1.897903 11 1 0 -0.689500 0.546666 -2.408164 12 1 0 -2.358164 0.073114 -2.373227 13 8 0 -2.302431 -0.807876 -0.045656 14 1 0 0.509319 -1.202097 -0.176291 15 1 0 0.646836 0.507103 -0.556814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530393 0.000000 3 C 2.544867 1.528433 0.000000 4 H 3.494314 2.174454 1.092198 0.000000 5 H 2.815203 2.177809 1.093749 1.764182 0.000000 6 H 2.816301 2.182737 1.093944 1.763722 1.765147 7 H 2.153419 1.094529 2.160535 2.497604 3.076795 8 H 2.142054 1.091388 2.166493 2.511332 2.528105 9 C 1.523389 2.542986 3.903937 4.709536 4.201710 10 N 2.446196 3.686793 4.935034 5.808986 5.254970 11 H 2.613126 3.972487 5.003717 5.951781 5.310379 12 H 3.370677 4.517719 5.849633 6.677100 6.161383 13 O 2.410033 2.908266 4.367319 4.989969 4.635016 14 H 1.096566 2.160448 2.758699 3.766439 2.581593 15 H 1.094747 2.171989 2.810467 3.807213 3.184133 6 7 8 9 10 6 H 0.000000 7 H 2.532340 0.000000 8 H 3.083646 1.748252 0.000000 9 C 4.259239 2.805524 2.708180 0.000000 10 N 5.051655 3.778011 4.031573 1.366184 0.000000 11 H 4.913023 4.074238 4.528365 2.083526 1.005240 12 H 6.024673 4.545448 4.712186 2.046198 1.007981 13 O 4.951232 3.133594 2.605168 1.217698 2.257958 14 H 3.112472 3.059768 2.511534 2.115495 2.971489 15 H 2.639795 2.503729 3.057422 2.166079 2.531853 11 12 13 14 15 11 H 0.000000 12 H 1.734909 0.000000 13 O 3.165086 2.489345 0.000000 14 H 3.078408 3.830816 2.842255 0.000000 15 H 2.283606 3.538040 3.269346 1.756438 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221687 -0.496827 0.293982 2 6 0 1.343352 0.349902 -0.311839 3 6 0 2.733527 -0.187385 0.027047 4 1 0 3.513525 0.432601 -0.420298 5 1 0 2.900320 -0.200532 1.107924 6 1 0 2.871632 -1.208253 -0.341013 7 1 0 1.215714 0.389586 -1.398175 8 1 0 1.232895 1.375128 0.045707 9 6 0 -1.159183 0.105602 0.068174 10 7 0 -2.160142 -0.790515 -0.179847 11 1 0 -2.004621 -1.783612 -0.170957 12 1 0 -3.103717 -0.443839 -0.254053 13 8 0 -1.370321 1.303859 0.117062 14 1 0 0.359100 -0.565128 1.379758 15 1 0 0.262410 -1.520973 -0.090645 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5642755 1.8208984 1.5810565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5083109901 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.20D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000638 -0.000017 -0.000089 Ang= 0.07 deg. 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) = -287.943124288 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000012116 0.000001899 -0.000006061 2 6 0.000005096 0.000000802 0.000003745 3 6 -0.000004336 0.000000820 -0.000004343 4 1 0.000000976 -0.000000417 0.000000532 5 1 0.000001713 0.000000029 0.000000039 6 1 0.000000078 0.000000514 0.000000245 7 1 -0.000001829 -0.000000940 -0.000000494 8 1 0.000000365 0.000000744 -0.000000012 9 6 0.000015314 0.000020817 -0.000039083 10 7 0.000009952 -0.000005659 0.000029873 11 1 -0.000014093 -0.000007494 0.000003891 12 1 0.000008953 -0.000001020 0.000006134 13 8 -0.000013055 -0.000007746 0.000005008 14 1 0.000000825 -0.000001800 0.000000012 15 1 0.000002158 -0.000000550 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039083 RMS 0.000009601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041867 RMS 0.000006222 Search for a local minimum. Step number 23 out of a maximum of 76 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 13 14 15 16 17 18 19 20 21 22 23 DE= -8.15D-08 DEPred=-1.09D-07 R= 7.44D-01 Trust test= 7.44D-01 RLast= 1.52D-02 DXMaxT set to 5.48D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00037 0.00096 0.00309 0.00382 0.01947 Eigenvalues --- 0.03551 0.03703 0.04533 0.04833 0.05312 Eigenvalues --- 0.05455 0.05513 0.08383 0.08974 0.11778 Eigenvalues --- 0.12303 0.13143 0.15731 0.15997 0.16005 Eigenvalues --- 0.16054 0.20760 0.21924 0.24789 0.26949 Eigenvalues --- 0.29271 0.29528 0.30304 0.33523 0.34203 Eigenvalues --- 0.34253 0.34433 0.34505 0.34529 0.34596 Eigenvalues --- 0.36794 0.43540 0.45741 0.97453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.82555832D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87504 0.25083 -0.10239 -0.02348 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021722 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89202 0.00000 0.00001 0.00001 0.00002 2.89205 R2 2.87879 -0.00001 0.00002 -0.00005 -0.00002 2.87876 R3 2.07221 0.00000 -0.00001 0.00001 -0.00000 2.07221 R4 2.06877 0.00000 -0.00000 0.00000 -0.00000 2.06877 R5 2.88832 -0.00000 0.00001 -0.00002 -0.00001 2.88831 R6 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R7 2.06242 -0.00000 0.00001 -0.00001 -0.00000 2.06242 R8 2.06396 0.00000 -0.00000 0.00000 0.00000 2.06396 R9 2.06689 0.00000 -0.00000 0.00000 0.00000 2.06689 R10 2.06725 -0.00000 -0.00000 0.00000 -0.00000 2.06725 R11 2.58171 -0.00004 0.00003 -0.00011 -0.00008 2.58163 R12 2.30112 0.00002 -0.00001 0.00003 0.00002 2.30114 R13 1.89963 -0.00002 0.00000 -0.00002 -0.00002 1.89961 R14 1.90481 -0.00001 0.00002 -0.00003 -0.00001 1.90479 A1 1.96805 0.00000 -0.00005 0.00002 -0.00003 1.96802 A2 1.91196 -0.00000 0.00000 -0.00002 -0.00002 1.91194 A3 1.92970 -0.00000 -0.00002 -0.00001 -0.00002 1.92968 A4 1.85979 -0.00000 0.00000 0.00002 0.00002 1.85981 A5 1.93007 0.00000 0.00002 0.00000 0.00002 1.93009 A6 1.85975 -0.00000 0.00005 -0.00002 0.00003 1.85978 A7 1.96532 -0.00000 0.00000 -0.00001 -0.00001 1.96531 A8 1.90444 0.00000 -0.00000 -0.00001 -0.00001 1.90443 A9 1.89217 0.00000 0.00000 -0.00001 -0.00000 1.89217 A10 1.91651 0.00000 -0.00000 0.00002 0.00001 1.91653 A11 1.92798 0.00000 -0.00002 0.00002 0.00000 1.92798 A12 1.85385 -0.00000 0.00002 -0.00002 0.00000 1.85386 A13 1.93820 0.00000 0.00000 -0.00000 0.00000 1.93820 A14 1.94125 0.00000 -0.00001 0.00002 0.00001 1.94126 A15 1.94795 0.00000 -0.00001 0.00001 -0.00000 1.94794 A16 1.87830 -0.00000 0.00001 -0.00001 -0.00001 1.87829 A17 1.87734 -0.00000 0.00000 -0.00001 -0.00000 1.87734 A18 1.87761 -0.00000 0.00000 -0.00001 -0.00000 1.87761 A19 2.01711 -0.00000 0.00002 -0.00000 0.00002 2.01713 A20 2.14166 0.00000 -0.00006 0.00005 -0.00002 2.14164 A21 2.12434 -0.00000 0.00004 -0.00005 -0.00000 2.12434 A22 2.13299 0.00001 -0.00014 0.00006 -0.00007 2.13292 A23 2.06420 -0.00000 0.00002 -0.00013 -0.00011 2.06408 A24 2.07745 -0.00000 -0.00019 0.00006 -0.00012 2.07733 D1 3.04875 0.00000 0.00004 0.00014 0.00018 3.04893 D2 -1.10173 0.00000 0.00003 0.00015 0.00019 -1.10155 D3 0.91016 -0.00000 0.00006 0.00012 0.00018 0.91034 D4 0.98081 -0.00000 0.00006 0.00012 0.00018 0.98099 D5 3.11351 0.00000 0.00006 0.00013 0.00019 3.11370 D6 -1.15778 -0.00000 0.00009 0.00010 0.00018 -1.15760 D7 -1.06366 0.00000 0.00001 0.00015 0.00017 -1.06349 D8 1.06905 0.00000 0.00001 0.00016 0.00017 1.06922 D9 3.08094 0.00000 0.00004 0.00013 0.00017 3.08111 D10 2.48932 0.00000 -0.00066 0.00006 -0.00060 2.48872 D11 -0.66511 -0.00000 -0.00042 0.00003 -0.00039 -0.66550 D12 -1.69568 0.00000 -0.00068 0.00006 -0.00062 -1.69630 D13 1.43307 -0.00000 -0.00045 0.00003 -0.00041 1.43266 D14 0.31874 0.00000 -0.00062 0.00005 -0.00056 0.31818 D15 -2.83569 -0.00000 -0.00038 0.00003 -0.00035 -2.83604 D16 3.13783 0.00000 0.00000 0.00007 0.00007 3.13790 D17 -1.05395 0.00000 0.00001 0.00006 0.00007 -1.05388 D18 1.04315 0.00000 0.00000 0.00007 0.00007 1.04322 D19 1.01196 0.00000 0.00000 0.00007 0.00007 1.01203 D20 3.10337 0.00000 0.00001 0.00006 0.00007 3.10344 D21 -1.08272 0.00000 0.00000 0.00007 0.00007 -1.08264 D22 -1.02703 0.00000 -0.00001 0.00007 0.00006 -1.02697 D23 1.06438 0.00000 -0.00000 0.00006 0.00006 1.06444 D24 -3.12171 0.00000 -0.00001 0.00007 0.00006 -3.12164 D25 0.04844 0.00000 0.00164 0.00005 0.00169 0.05013 D26 3.04847 -0.00000 -0.00087 0.00003 -0.00084 3.04764 D27 -3.08046 0.00000 0.00141 0.00007 0.00148 -3.07898 D28 -0.08042 -0.00000 -0.00110 0.00005 -0.00105 -0.08147 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-8.847319D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5234 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5284 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0937 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3662 -DE/DX = 0.0 ! ! R12 R(9,13) 1.2177 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0052 -DE/DX = 0.0 ! ! R14 R(10,12) 1.008 -DE/DX = 0.0 ! ! A1 A(2,1,9) 112.7609 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.5471 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.5638 -DE/DX = 0.0 ! ! A4 A(9,1,14) 106.5582 -DE/DX = 0.0 ! ! A5 A(9,1,15) 110.5846 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6043 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.1163 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.4134 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8082 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.4649 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.2181 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0508 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2255 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.6091 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6186 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5638 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5792 -DE/DX = 0.0 ! ! A19 A(1,9,10) 115.572 -DE/DX = 0.0 ! ! A20 A(1,9,13) 122.708 -DE/DX = 0.0 ! ! A21 A(10,9,13) 121.7158 -DE/DX = 0.0 ! ! A22 A(9,10,11) 122.2116 -DE/DX = 0.0 ! ! A23 A(9,10,12) 118.2698 -DE/DX = 0.0 ! ! A24 A(11,10,12) 119.029 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 174.6804 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -63.1247 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 52.1483 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 56.1961 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 178.3909 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -66.3361 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -60.943 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 61.2518 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) 176.5249 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 142.6276 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -38.108 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -97.1553 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 82.109 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) 18.2625 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) -162.4731 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.7846 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -60.3867 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.7683 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 57.9811 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 177.8097 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.0352 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.8443 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 60.9844 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.8606 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 2.7752 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) 174.6646 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) -176.4971 -DE/DX = 0.0 ! ! D28 D(13,9,10,12) -4.6077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036019 -0.225445 -0.019462 2 6 0 0.005388 0.094349 1.476832 3 6 0 1.393865 0.054901 2.114551 4 1 0 1.343098 0.290170 3.179900 5 1 0 1.847120 -0.935570 2.015484 6 1 0 2.071639 0.776468 1.649064 7 1 0 -0.442008 1.082498 1.623094 8 1 0 -0.660437 -0.617434 1.967921 9 6 0 -1.356060 -0.314287 -0.631781 10 7 0 -1.476317 0.184643 -1.897903 11 1 0 -0.689500 0.546666 -2.408164 12 1 0 -2.358164 0.073114 -2.373227 13 8 0 -2.302431 -0.807876 -0.045656 14 1 0 0.509319 -1.202097 -0.176291 15 1 0 0.646836 0.507103 -0.556814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530393 0.000000 3 C 2.544867 1.528433 0.000000 4 H 3.494314 2.174454 1.092198 0.000000 5 H 2.815203 2.177809 1.093749 1.764182 0.000000 6 H 2.816301 2.182737 1.093944 1.763722 1.765147 7 H 2.153419 1.094529 2.160535 2.497604 3.076795 8 H 2.142054 1.091388 2.166493 2.511332 2.528105 9 C 1.523389 2.542986 3.903937 4.709536 4.201710 10 N 2.446196 3.686793 4.935034 5.808986 5.254970 11 H 2.613126 3.972487 5.003717 5.951781 5.310379 12 H 3.370677 4.517719 5.849633 6.677100 6.161383 13 O 2.410033 2.908266 4.367319 4.989969 4.635016 14 H 1.096566 2.160448 2.758699 3.766439 2.581593 15 H 1.094747 2.171989 2.810467 3.807213 3.184133 6 7 8 9 10 6 H 0.000000 7 H 2.532340 0.000000 8 H 3.083646 1.748252 0.000000 9 C 4.259239 2.805524 2.708180 0.000000 10 N 5.051655 3.778011 4.031573 1.366184 0.000000 11 H 4.913023 4.074238 4.528365 2.083526 1.005240 12 H 6.024673 4.545448 4.712186 2.046198 1.007981 13 O 4.951232 3.133594 2.605168 1.217698 2.257958 14 H 3.112472 3.059768 2.511534 2.115495 2.971489 15 H 2.639795 2.503729 3.057422 2.166079 2.531853 11 12 13 14 15 11 H 0.000000 12 H 1.734909 0.000000 13 O 3.165086 2.489345 0.000000 14 H 3.078408 3.830816 2.842255 0.000000 15 H 2.283606 3.538040 3.269346 1.756438 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221687 -0.496827 0.293982 2 6 0 1.343352 0.349902 -0.311839 3 6 0 2.733527 -0.187385 0.027047 4 1 0 3.513525 0.432601 -0.420298 5 1 0 2.900320 -0.200532 1.107924 6 1 0 2.871632 -1.208253 -0.341013 7 1 0 1.215714 0.389586 -1.398175 8 1 0 1.232895 1.375128 0.045707 9 6 0 -1.159183 0.105602 0.068174 10 7 0 -2.160142 -0.790515 -0.179847 11 1 0 -2.004621 -1.783612 -0.170957 12 1 0 -3.103717 -0.443839 -0.254053 13 8 0 -1.370321 1.303859 0.117062 14 1 0 0.359100 -0.565128 1.379758 15 1 0 0.262410 -1.520973 -0.090645 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5642755 1.8208984 1.5810565 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.08967 -14.34100 -10.27673 -10.18264 -10.16928 Alpha occ. eigenvalues -- -10.16172 -1.04232 -0.91308 -0.79876 -0.71394 Alpha occ. eigenvalues -- -0.61875 -0.58172 -0.54562 -0.48950 -0.46939 Alpha occ. eigenvalues -- -0.43357 -0.42630 -0.40534 -0.37895 -0.36142 Alpha occ. eigenvalues -- -0.34651 -0.33710 -0.28128 -0.26071 Alpha virt. eigenvalues -- -0.00896 0.00897 0.01538 0.02907 0.03666 Alpha virt. eigenvalues -- 0.04440 0.05831 0.06881 0.07296 0.07456 Alpha virt. eigenvalues -- 0.07977 0.09079 0.10778 0.11026 0.12271 Alpha virt. eigenvalues -- 0.13269 0.14173 0.16113 0.16657 0.17522 Alpha virt. eigenvalues -- 0.17907 0.18625 0.18990 0.20444 0.22058 Alpha virt. eigenvalues -- 0.22388 0.23597 0.24791 0.25042 0.26156 Alpha virt. eigenvalues -- 0.26513 0.28061 0.28644 0.29666 0.30235 Alpha virt. eigenvalues -- 0.31737 0.36135 0.37674 0.39746 0.42645 Alpha virt. eigenvalues -- 0.43349 0.44181 0.45075 0.49088 0.51847 Alpha virt. eigenvalues -- 0.53397 0.53711 0.56307 0.57243 0.58462 Alpha virt. eigenvalues -- 0.60120 0.61336 0.62039 0.63400 0.66097 Alpha virt. eigenvalues -- 0.67161 0.67932 0.69196 0.69774 0.71232 Alpha virt. eigenvalues -- 0.72485 0.74274 0.77956 0.78966 0.79895 Alpha virt. eigenvalues -- 0.80168 0.86263 0.86743 0.89707 0.90584 Alpha virt. eigenvalues -- 0.94631 0.96085 0.96391 0.99772 1.04880 Alpha virt. eigenvalues -- 1.08195 1.11018 1.12871 1.14051 1.16127 Alpha virt. eigenvalues -- 1.17688 1.20228 1.21837 1.22533 1.24837 Alpha virt. eigenvalues -- 1.27076 1.28279 1.33593 1.34013 1.36331 Alpha virt. eigenvalues -- 1.41369 1.44023 1.47114 1.47607 1.53329 Alpha virt. eigenvalues -- 1.59560 1.69751 1.70819 1.73564 1.73637 Alpha virt. eigenvalues -- 1.74855 1.77017 1.79117 1.81731 1.82964 Alpha virt. eigenvalues -- 1.85331 1.88308 1.94840 1.99602 2.04292 Alpha virt. eigenvalues -- 2.06545 2.12361 2.17309 2.18671 2.21124 Alpha virt. eigenvalues -- 2.23944 2.28731 2.29777 2.33588 2.34055 Alpha virt. eigenvalues -- 2.37961 2.41048 2.43112 2.46393 2.47298 Alpha virt. eigenvalues -- 2.51906 2.55897 2.62621 2.64597 2.65585 Alpha virt. eigenvalues -- 2.67737 2.71977 2.74759 2.78318 2.81377 Alpha virt. eigenvalues -- 2.86428 2.90290 2.90950 2.96131 3.05786 Alpha virt. eigenvalues -- 3.19117 3.23591 3.26074 3.28981 3.32199 Alpha virt. eigenvalues -- 3.35493 3.37369 3.39354 3.40327 3.42886 Alpha virt. eigenvalues -- 3.43981 3.49890 3.52143 3.54991 3.56365 Alpha virt. eigenvalues -- 3.57438 3.61516 3.63644 3.65502 3.67382 Alpha virt. eigenvalues -- 3.75346 3.79517 3.89965 3.95140 4.21932 Alpha virt. eigenvalues -- 4.22660 4.23845 4.28016 4.32821 4.43317 Alpha virt. eigenvalues -- 4.54489 4.83420 4.91060 4.93164 4.97090 Alpha virt. eigenvalues -- 5.06930 5.09106 5.22274 5.34381 5.52725 Alpha virt. eigenvalues -- 6.09075 6.85133 6.87875 7.08172 7.23687 Alpha virt. eigenvalues -- 7.30130 23.89296 23.97595 24.00640 24.08747 Alpha virt. eigenvalues -- 35.62535 50.05545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331059 0.074789 0.066048 0.022663 -0.005344 -0.029788 2 C 0.074789 5.144882 0.106111 -0.049917 -0.045791 -0.027646 3 C 0.066048 0.106111 5.220242 0.408115 0.422678 0.418640 4 H 0.022663 -0.049917 0.408115 0.569665 -0.028029 -0.029650 5 H -0.005344 -0.045791 0.422678 -0.028029 0.577135 -0.037233 6 H -0.029788 -0.027646 0.418640 -0.029650 -0.037233 0.585556 7 H -0.043001 0.429062 -0.042863 -0.005230 0.007884 -0.007279 8 H -0.071271 0.458126 -0.039015 -0.004751 -0.006930 0.007122 9 C -0.038770 0.132540 -0.067090 -0.001520 -0.003543 0.007529 10 N -0.000872 -0.019416 0.000933 0.000120 0.000274 -0.000611 11 H 0.007966 0.002917 -0.000431 -0.000001 -0.000009 0.000042 12 H 0.023061 -0.001300 0.000277 -0.000001 0.000001 -0.000000 13 O 0.016830 -0.039725 0.008388 0.000164 0.000200 -0.000239 14 H 0.420105 -0.041261 -0.004073 -0.000191 0.004441 -0.000401 15 H 0.421235 -0.053722 -0.003443 -0.000224 -0.000447 0.003924 7 8 9 10 11 12 1 C -0.043001 -0.071271 -0.038770 -0.000872 0.007966 0.023061 2 C 0.429062 0.458126 0.132540 -0.019416 0.002917 -0.001300 3 C -0.042863 -0.039015 -0.067090 0.000933 -0.000431 0.000277 4 H -0.005230 -0.004751 -0.001520 0.000120 -0.000001 -0.000001 5 H 0.007884 -0.006930 -0.003543 0.000274 -0.000009 0.000001 6 H -0.007279 0.007122 0.007529 -0.000611 0.000042 -0.000000 7 H 0.601431 -0.036803 -0.008987 0.003157 0.000036 -0.000056 8 H -0.036803 0.547674 0.006522 -0.000982 0.000061 0.000020 9 C -0.008987 0.006522 5.055418 0.270563 -0.018799 -0.033797 10 N 0.003157 -0.000982 0.270563 6.586902 0.345661 0.357700 11 H 0.000036 0.000061 -0.018799 0.345661 0.452659 -0.016907 12 H -0.000056 0.000020 -0.033797 0.357700 -0.016907 0.415270 13 O -0.000632 -0.000185 0.348306 -0.117767 0.008346 0.012050 14 H 0.008283 -0.007171 -0.037392 0.001360 0.000398 -0.000535 15 H -0.008704 0.008388 -0.034018 -0.003398 0.002130 0.000360 13 14 15 1 C 0.016830 0.420105 0.421235 2 C -0.039725 -0.041261 -0.053722 3 C 0.008388 -0.004073 -0.003443 4 H 0.000164 -0.000191 -0.000224 5 H 0.000200 0.004441 -0.000447 6 H -0.000239 -0.000401 0.003924 7 H -0.000632 0.008283 -0.008704 8 H -0.000185 -0.007171 0.008388 9 C 0.348306 -0.037392 -0.034018 10 N -0.117767 0.001360 -0.003398 11 H 0.008346 0.000398 0.002130 12 H 0.012050 -0.000535 0.000360 13 O 8.273625 -0.004712 0.002323 14 H -0.004712 0.576538 -0.045043 15 H 0.002323 -0.045043 0.620071 Mulliken charges: 1 1 C -0.194711 2 C -0.069650 3 C -0.494518 4 H 0.118787 5 H 0.114713 6 H 0.110035 7 H 0.103701 8 H 0.139195 9 C 0.423037 10 N -0.423624 11 H 0.215929 12 H 0.243856 13 O -0.506970 14 H 0.129653 15 H 0.090569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025511 2 C 0.173246 3 C -0.150984 9 C 0.423037 10 N 0.036161 13 O -0.506970 Electronic spatial extent (au): = 779.0480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= -3.6633 Z= -0.1325 Tot= 3.6657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0978 YY= -39.8458 ZZ= -38.6410 XY= 6.6562 XZ= 0.6811 YZ= -0.0801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4304 YY= -2.3176 ZZ= -1.1128 XY= 6.6562 XZ= 0.6811 YZ= -0.0801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.1271 YYY= -11.1769 ZZZ= 1.5848 XYY= -1.9028 XXY= -8.9290 XXZ= -3.4790 XZZ= -0.5681 YZZ= 1.4468 YYZ= -1.6343 XYZ= -0.0396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.4030 YYYY= -168.0883 ZZZZ= -71.8105 XXXY= 30.6950 XXXZ= 6.9893 YYYX= 22.6042 YYYZ= 3.3339 ZZZX= 0.3223 ZZZY= -0.4181 XXYY= -160.6964 XXZZ= -149.3402 YYZZ= -43.7936 XXYZ= 1.0865 YYXZ= 1.0016 ZZXY= -1.5304 N-N= 2.385083109901D+02 E-N=-1.148744908361D+03 KE= 2.867320396545D+02 B after Tr= -0.004311 0.050892 0.011738 Rot= 0.995016 0.041666 -0.000553 0.090591 Ang= 11.45 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 N,9,B9,1,A8,2,D7,0 H,10,B10,9,A9,1,D8,0 H,10,B11,9,A10,1,D9,0 O,9,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53039293 B2=1.52843284 B3=1.09219839 B4=1.09374926 B5=1.09394397 B6=1.09452898 B7=1.09138757 B8=1.52338854 B9=1.36618386 B10=1.00523988 B11=1.00798104 B12=1.21769785 B13=1.09656629 B14=1.09474701 A1=112.60432958 A2=111.05078065 A3=111.22549663 A4=111.60913171 A5=109.11628086 A6=108.41339089 A7=112.76090014 A8=115.5719732 A9=122.21159287 A10=118.2697853 A11=122.70801762 A12=109.5470769 A13=110.56378055 D1=179.7845718 D2=-60.38674357 D3=59.76826293 D4=122.19482134 D5=-122.5321286 D6=174.68044673 D7=142.62764644 D8=2.77522903 D9=174.66463777 D10=-38.10799637 D11=56.19607669 D12=-60.94300401 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H9N1O1\BESSELMAN\17-J un-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H9ON b utyramide C1\\0,1\C,0.0360190024,-0.2254446147,-0.0194619348\C,0.00538 84269,0.0943491543,1.4768322274\C,1.3938645635,0.0549013903,2.11455069 51\H,1.3430975234,0.2901695336,3.1798999055\H,1.8471199025,-0.93556962 08,2.0154839073\H,2.0716385215,0.7764677519,1.6490640153\H,-0.44200757 35,1.0824978574,1.6230944945\H,-0.6604374208,-0.6174337147,1.967920735 7\C,-1.3560604323,-0.3142872469,-0.6317808802\N,-1.4763169879,0.184642 6443,-1.8979031749\H,-0.6895003725,0.5466660911,-2.4081637544\H,-2.358 1640719,0.0731143164,-2.3732271958\O,-2.3024305569,-0.8078755484,-0.04 56561316\H,0.5093189443,-1.2020968251,-0.1762906835\H,0.6468360423,0.5 071034848,-0.5568136325\\Version=ES64L-G16RevC.01\State=1-A\HF=-287.94 31243\RMSD=5.451e-09\RMSF=9.601e-06\Dipole=0.9724414,0.5727598,-0.8979 003\Quadrupole=-4.0262208,-1.2367679,5.2629887,-1.8082559,1.5868413,-1 .1496261\PG=C01 [X(C4H9N1O1)]\\@ The archive entry for this job was punched. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 2 hours 1 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 10 minutes 14.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 17 07:02:00 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" -------------------- C4H9ON butyramide C1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0360190024,-0.2254446147,-0.0194619348 C,0,0.0053884269,0.0943491543,1.4768322274 C,0,1.3938645635,0.0549013903,2.1145506951 H,0,1.3430975234,0.2901695336,3.1798999055 H,0,1.8471199025,-0.9355696208,2.0154839073 H,0,2.0716385215,0.7764677519,1.6490640153 H,0,-0.4420075735,1.0824978574,1.6230944945 H,0,-0.6604374208,-0.6174337147,1.9679207357 C,0,-1.3560604323,-0.3142872469,-0.6317808802 N,0,-1.4763169879,0.1846426443,-1.8979031749 H,0,-0.6895003725,0.5466660911,-2.4081637544 H,0,-2.3581640719,0.0731143164,-2.3732271958 O,0,-2.3024305569,-0.8078755484,-0.0456561316 H,0,0.5093189443,-1.2020968251,-0.1762906835 H,0,0.6468360423,0.5071034848,-0.5568136325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5234 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5284 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0937 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3662 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.2177 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0052 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.008 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 112.7609 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.5471 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.5638 calculate D2E/DX2 analytically ! ! A4 A(9,1,14) 106.5582 calculate D2E/DX2 analytically ! ! A5 A(9,1,15) 110.5846 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.5559 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6043 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.1163 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.4134 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.8082 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.4649 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.2181 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.0508 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.2255 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.6091 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6186 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.5638 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.5792 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 115.572 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 122.708 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 121.7158 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 122.2116 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 118.2698 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 119.029 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 174.6804 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -63.1247 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 52.1483 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 56.1961 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) 178.3909 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -66.3361 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -60.943 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,7) 61.2518 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,8) 176.5249 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 142.6276 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,13) -38.108 calculate D2E/DX2 analytically ! ! D12 D(14,1,9,10) -97.1553 calculate D2E/DX2 analytically ! ! D13 D(14,1,9,13) 82.109 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,10) 18.2625 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,13) -162.4731 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.7846 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -60.3867 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 59.7683 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 57.9811 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 177.8097 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -62.0352 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.8443 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 60.9844 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -178.8606 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 2.7752 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,12) 174.6646 calculate D2E/DX2 analytically ! ! D27 D(13,9,10,11) -176.4971 calculate D2E/DX2 analytically ! ! D28 D(13,9,10,12) -4.6077 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 0.036019 -0.225445 -0.019462 2 6 0 0.005388 0.094349 1.476832 3 6 0 1.393865 0.054901 2.114551 4 1 0 1.343098 0.290170 3.179900 5 1 0 1.847120 -0.935570 2.015484 6 1 0 2.071639 0.776468 1.649064 7 1 0 -0.442008 1.082498 1.623094 8 1 0 -0.660437 -0.617434 1.967921 9 6 0 -1.356060 -0.314287 -0.631781 10 7 0 -1.476317 0.184643 -1.897903 11 1 0 -0.689500 0.546666 -2.408164 12 1 0 -2.358164 0.073114 -2.373227 13 8 0 -2.302431 -0.807876 -0.045656 14 1 0 0.509319 -1.202097 -0.176291 15 1 0 0.646836 0.507103 -0.556814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530393 0.000000 3 C 2.544867 1.528433 0.000000 4 H 3.494314 2.174454 1.092198 0.000000 5 H 2.815203 2.177809 1.093749 1.764182 0.000000 6 H 2.816301 2.182737 1.093944 1.763722 1.765147 7 H 2.153419 1.094529 2.160535 2.497604 3.076795 8 H 2.142054 1.091388 2.166493 2.511332 2.528105 9 C 1.523389 2.542986 3.903937 4.709536 4.201710 10 N 2.446196 3.686793 4.935034 5.808986 5.254970 11 H 2.613126 3.972487 5.003717 5.951781 5.310379 12 H 3.370677 4.517719 5.849633 6.677100 6.161383 13 O 2.410033 2.908266 4.367319 4.989969 4.635016 14 H 1.096566 2.160448 2.758699 3.766439 2.581593 15 H 1.094747 2.171989 2.810467 3.807213 3.184133 6 7 8 9 10 6 H 0.000000 7 H 2.532340 0.000000 8 H 3.083646 1.748252 0.000000 9 C 4.259239 2.805524 2.708180 0.000000 10 N 5.051655 3.778011 4.031573 1.366184 0.000000 11 H 4.913023 4.074238 4.528365 2.083526 1.005240 12 H 6.024673 4.545448 4.712186 2.046198 1.007981 13 O 4.951232 3.133594 2.605168 1.217698 2.257958 14 H 3.112472 3.059768 2.511534 2.115495 2.971489 15 H 2.639795 2.503729 3.057422 2.166079 2.531853 11 12 13 14 15 11 H 0.000000 12 H 1.734909 0.000000 13 O 3.165086 2.489345 0.000000 14 H 3.078408 3.830816 2.842255 0.000000 15 H 2.283606 3.538040 3.269346 1.756438 0.000000 Stoichiometry C4H9NO Framework group C1[X(C4H9NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221687 -0.496827 0.293982 2 6 0 1.343352 0.349902 -0.311839 3 6 0 2.733527 -0.187385 0.027047 4 1 0 3.513525 0.432601 -0.420298 5 1 0 2.900320 -0.200532 1.107924 6 1 0 2.871632 -1.208253 -0.341013 7 1 0 1.215714 0.389586 -1.398175 8 1 0 1.232895 1.375128 0.045707 9 6 0 -1.159183 0.105602 0.068174 10 7 0 -2.160142 -0.790515 -0.179847 11 1 0 -2.004621 -1.783612 -0.170957 12 1 0 -3.103717 -0.443839 -0.254053 13 8 0 -1.370321 1.303859 0.117062 14 1 0 0.359100 -0.565128 1.379758 15 1 0 0.262410 -1.520973 -0.090645 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5642755 1.8208984 1.5810565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 324 primitive gaussians, 228 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.5083109901 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 216 RedAO= T EigKep= 2.20D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/612866/Gau-18534.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -287.943124288 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 216 NOA= 24 NOB= 24 NVA= 192 NVB= 192 **** Warning!!: The largest alpha MO coefficient is 0.57500591D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 canonical form, NReq=287322415. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.60D-15 2.08D-09 XBig12= 5.02D+01 2.80D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.60D-15 2.08D-09 XBig12= 1.62D+01 9.63D-01. 45 vectors produced by pass 2 Test12= 9.60D-15 2.08D-09 XBig12= 2.26D-01 7.19D-02. 45 vectors produced by pass 3 Test12= 9.60D-15 2.08D-09 XBig12= 7.71D-04 3.51D-03. 45 vectors produced by pass 4 Test12= 9.60D-15 2.08D-09 XBig12= 1.40D-06 1.26D-04. 23 vectors produced by pass 5 Test12= 9.60D-15 2.08D-09 XBig12= 1.37D-09 3.95D-06. 4 vectors produced by pass 6 Test12= 9.60D-15 2.08D-09 XBig12= 1.47D-12 2.15D-07. 1 vectors produced by pass 7 Test12= 9.60D-15 2.08D-09 XBig12= 1.91D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 253 with 48 vectors. Isotropic polarizability for W= 0.000000 61.83 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.08967 -14.34100 -10.27673 -10.18264 -10.16928 Alpha occ. eigenvalues -- -10.16172 -1.04232 -0.91308 -0.79876 -0.71394 Alpha occ. eigenvalues -- -0.61875 -0.58172 -0.54562 -0.48950 -0.46939 Alpha occ. eigenvalues -- -0.43357 -0.42630 -0.40534 -0.37895 -0.36142 Alpha occ. eigenvalues -- -0.34651 -0.33710 -0.28128 -0.26071 Alpha virt. eigenvalues -- -0.00896 0.00897 0.01538 0.02907 0.03666 Alpha virt. eigenvalues -- 0.04440 0.05831 0.06881 0.07296 0.07456 Alpha virt. eigenvalues -- 0.07977 0.09079 0.10778 0.11026 0.12271 Alpha virt. eigenvalues -- 0.13269 0.14173 0.16113 0.16657 0.17522 Alpha virt. eigenvalues -- 0.17907 0.18625 0.18990 0.20444 0.22058 Alpha virt. eigenvalues -- 0.22388 0.23597 0.24791 0.25042 0.26156 Alpha virt. eigenvalues -- 0.26513 0.28061 0.28644 0.29666 0.30235 Alpha virt. eigenvalues -- 0.31737 0.36135 0.37674 0.39746 0.42645 Alpha virt. eigenvalues -- 0.43349 0.44181 0.45075 0.49088 0.51847 Alpha virt. eigenvalues -- 0.53397 0.53711 0.56307 0.57243 0.58462 Alpha virt. eigenvalues -- 0.60120 0.61336 0.62039 0.63400 0.66097 Alpha virt. eigenvalues -- 0.67161 0.67932 0.69196 0.69774 0.71232 Alpha virt. eigenvalues -- 0.72485 0.74274 0.77956 0.78966 0.79895 Alpha virt. eigenvalues -- 0.80168 0.86263 0.86743 0.89707 0.90584 Alpha virt. eigenvalues -- 0.94631 0.96085 0.96391 0.99772 1.04880 Alpha virt. eigenvalues -- 1.08195 1.11018 1.12871 1.14051 1.16127 Alpha virt. eigenvalues -- 1.17688 1.20228 1.21837 1.22533 1.24837 Alpha virt. eigenvalues -- 1.27076 1.28279 1.33593 1.34013 1.36331 Alpha virt. eigenvalues -- 1.41369 1.44023 1.47114 1.47607 1.53329 Alpha virt. eigenvalues -- 1.59560 1.69751 1.70819 1.73564 1.73637 Alpha virt. eigenvalues -- 1.74855 1.77017 1.79117 1.81731 1.82964 Alpha virt. eigenvalues -- 1.85331 1.88308 1.94840 1.99602 2.04292 Alpha virt. eigenvalues -- 2.06545 2.12361 2.17309 2.18671 2.21124 Alpha virt. eigenvalues -- 2.23944 2.28731 2.29777 2.33588 2.34055 Alpha virt. eigenvalues -- 2.37961 2.41048 2.43112 2.46393 2.47298 Alpha virt. eigenvalues -- 2.51906 2.55897 2.62621 2.64597 2.65585 Alpha virt. eigenvalues -- 2.67737 2.71977 2.74759 2.78318 2.81377 Alpha virt. eigenvalues -- 2.86428 2.90290 2.90950 2.96131 3.05786 Alpha virt. eigenvalues -- 3.19117 3.23591 3.26074 3.28981 3.32199 Alpha virt. eigenvalues -- 3.35493 3.37369 3.39354 3.40327 3.42886 Alpha virt. eigenvalues -- 3.43981 3.49890 3.52143 3.54991 3.56365 Alpha virt. eigenvalues -- 3.57438 3.61516 3.63644 3.65502 3.67382 Alpha virt. eigenvalues -- 3.75346 3.79517 3.89965 3.95140 4.21932 Alpha virt. eigenvalues -- 4.22660 4.23845 4.28016 4.32821 4.43317 Alpha virt. eigenvalues -- 4.54489 4.83420 4.91060 4.93164 4.97090 Alpha virt. eigenvalues -- 5.06930 5.09106 5.22274 5.34381 5.52725 Alpha virt. eigenvalues -- 6.09075 6.85133 6.87875 7.08172 7.23687 Alpha virt. eigenvalues -- 7.30130 23.89296 23.97595 24.00640 24.08747 Alpha virt. eigenvalues -- 35.62535 50.05545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331059 0.074789 0.066048 0.022663 -0.005344 -0.029788 2 C 0.074789 5.144883 0.106111 -0.049917 -0.045791 -0.027646 3 C 0.066048 0.106111 5.220242 0.408115 0.422678 0.418641 4 H 0.022663 -0.049917 0.408115 0.569665 -0.028029 -0.029650 5 H -0.005344 -0.045791 0.422678 -0.028029 0.577135 -0.037233 6 H -0.029788 -0.027646 0.418641 -0.029650 -0.037233 0.585556 7 H -0.043000 0.429062 -0.042863 -0.005230 0.007884 -0.007279 8 H -0.071271 0.458126 -0.039015 -0.004751 -0.006930 0.007122 9 C -0.038770 0.132540 -0.067090 -0.001520 -0.003543 0.007529 10 N -0.000872 -0.019416 0.000933 0.000120 0.000274 -0.000611 11 H 0.007966 0.002917 -0.000431 -0.000001 -0.000009 0.000042 12 H 0.023061 -0.001300 0.000277 -0.000001 0.000001 -0.000000 13 O 0.016830 -0.039725 0.008388 0.000164 0.000200 -0.000239 14 H 0.420105 -0.041261 -0.004073 -0.000191 0.004441 -0.000401 15 H 0.421235 -0.053722 -0.003443 -0.000224 -0.000447 0.003924 7 8 9 10 11 12 1 C -0.043000 -0.071271 -0.038770 -0.000872 0.007966 0.023061 2 C 0.429062 0.458126 0.132540 -0.019416 0.002917 -0.001300 3 C -0.042863 -0.039015 -0.067090 0.000933 -0.000431 0.000277 4 H -0.005230 -0.004751 -0.001520 0.000120 -0.000001 -0.000001 5 H 0.007884 -0.006930 -0.003543 0.000274 -0.000009 0.000001 6 H -0.007279 0.007122 0.007529 -0.000611 0.000042 -0.000000 7 H 0.601431 -0.036803 -0.008987 0.003157 0.000036 -0.000056 8 H -0.036803 0.547674 0.006522 -0.000982 0.000061 0.000020 9 C -0.008987 0.006522 5.055419 0.270564 -0.018799 -0.033797 10 N 0.003157 -0.000982 0.270564 6.586901 0.345661 0.357700 11 H 0.000036 0.000061 -0.018799 0.345661 0.452660 -0.016907 12 H -0.000056 0.000020 -0.033797 0.357700 -0.016907 0.415270 13 O -0.000632 -0.000185 0.348305 -0.117767 0.008346 0.012050 14 H 0.008283 -0.007171 -0.037392 0.001360 0.000398 -0.000535 15 H -0.008704 0.008388 -0.034018 -0.003398 0.002130 0.000360 13 14 15 1 C 0.016830 0.420105 0.421235 2 C -0.039725 -0.041261 -0.053722 3 C 0.008388 -0.004073 -0.003443 4 H 0.000164 -0.000191 -0.000224 5 H 0.000200 0.004441 -0.000447 6 H -0.000239 -0.000401 0.003924 7 H -0.000632 0.008283 -0.008704 8 H -0.000185 -0.007171 0.008388 9 C 0.348305 -0.037392 -0.034018 10 N -0.117767 0.001360 -0.003398 11 H 0.008346 0.000398 0.002130 12 H 0.012050 -0.000535 0.000360 13 O 8.273625 -0.004712 0.002323 14 H -0.004712 0.576538 -0.045043 15 H 0.002323 -0.045043 0.620071 Mulliken charges: 1 1 C -0.194711 2 C -0.069650 3 C -0.494518 4 H 0.118787 5 H 0.114713 6 H 0.110035 7 H 0.103701 8 H 0.139195 9 C 0.423036 10 N -0.423623 11 H 0.215929 12 H 0.243856 13 O -0.506970 14 H 0.129653 15 H 0.090569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025511 2 C 0.173246 3 C -0.150984 9 C 0.423036 10 N 0.036161 13 O -0.506970 APT charges: 1 1 C -0.013922 2 C 0.119375 3 C 0.083885 4 H -0.029983 5 H -0.026283 6 H -0.028899 7 H -0.041439 8 H -0.002452 9 C 1.083387 10 N -0.703380 11 H 0.208594 12 H 0.203724 13 O -0.798785 14 H -0.013677 15 H -0.040143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067743 2 C 0.075484 3 C -0.001281 9 C 1.083387 10 N -0.291062 13 O -0.798785 Electronic spatial extent (au): = 779.0480 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= -3.6633 Z= -0.1325 Tot= 3.6657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0978 YY= -39.8458 ZZ= -38.6410 XY= 6.6562 XZ= 0.6811 YZ= -0.0801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4304 YY= -2.3176 ZZ= -1.1128 XY= 6.6562 XZ= 0.6811 YZ= -0.0801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.1271 YYY= -11.1769 ZZZ= 1.5848 XYY= -1.9028 XXY= -8.9290 XXZ= -3.4790 XZZ= -0.5681 YZZ= 1.4468 YYZ= -1.6343 XYZ= -0.0396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.4029 YYYY= -168.0883 ZZZZ= -71.8105 XXXY= 30.6951 XXXZ= 6.9893 YYYX= 22.6042 YYYZ= 3.3339 ZZZX= 0.3223 ZZZY= -0.4181 XXYY= -160.6964 XXZZ= -149.3402 YYZZ= -43.7936 XXYZ= 1.0865 YYXZ= 1.0016 ZZXY= -1.5304 N-N= 2.385083109901D+02 E-N=-1.148744910092D+03 KE= 2.867320397237D+02 Exact polarizability: 73.218 2.013 62.446 1.640 0.139 49.835 Approx polarizability: 84.059 2.812 96.143 2.385 1.714 72.614 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6307 -0.0009 -0.0008 -0.0007 2.6812 6.6622 Low frequencies --- 33.2693 90.2687 160.0870 Diagonal vibrational polarizability: 26.3552297 5.7730595 326.8956411 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 -- 33.2594 90.2665 160.0868 Red. masses -- 2.0770 2.4763 1.2634 Frc consts -- 0.0014 0.0119 0.0191 IR Inten -- 5.6918 2.2343 187.1090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.14 0.00 0.10 0.16 -0.00 -0.01 0.01 2 6 0.02 0.09 0.11 0.01 0.09 0.14 -0.01 -0.01 0.00 3 6 0.01 -0.01 0.02 -0.01 -0.13 -0.15 -0.00 0.01 -0.00 4 1 0.03 0.10 0.21 0.00 -0.12 -0.12 -0.01 0.01 -0.02 5 1 -0.03 -0.29 0.02 0.14 -0.39 -0.18 0.01 0.03 -0.01 6 1 0.01 0.09 -0.24 -0.17 -0.07 -0.40 0.01 0.01 0.01 7 1 0.06 0.37 0.12 -0.14 0.28 0.17 -0.02 -0.02 0.00 8 1 0.02 0.00 0.36 0.17 0.04 0.32 -0.01 -0.00 -0.01 9 6 -0.00 -0.01 -0.04 -0.00 0.02 0.01 0.00 -0.00 0.02 10 7 -0.06 -0.01 0.15 0.07 -0.05 -0.06 0.01 0.01 -0.14 11 1 -0.09 -0.01 0.25 0.12 -0.04 0.04 -0.13 -0.01 0.84 12 1 -0.06 0.01 0.27 0.06 -0.11 -0.16 -0.05 -0.00 0.50 13 8 0.04 -0.01 -0.12 -0.08 0.01 -0.07 0.01 -0.00 0.01 14 1 -0.04 -0.33 -0.15 -0.05 0.18 0.17 0.01 -0.01 0.01 15 1 0.01 0.04 -0.39 0.07 0.07 0.23 -0.01 -0.00 -0.01 4 5 6 A A A Frequencies -- 187.2696 243.6732 339.2306 Red. masses -- 3.1371 1.0929 3.5343 Frc consts -- 0.0648 0.0382 0.2396 IR Inten -- 6.8045 0.1899 1.8022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.15 0.15 0.00 0.02 0.02 -0.03 -0.02 0.01 2 6 -0.12 -0.06 0.10 0.00 -0.04 -0.07 0.15 -0.14 0.08 3 6 0.00 0.16 -0.10 -0.00 0.00 0.02 0.30 0.04 -0.04 4 1 -0.18 0.39 -0.12 0.02 0.32 0.49 0.08 0.23 -0.18 5 1 0.13 0.07 -0.12 -0.26 -0.47 0.05 0.49 0.09 -0.07 6 1 0.18 0.24 -0.25 0.24 0.19 -0.42 0.48 0.08 -0.08 7 1 -0.25 -0.03 0.12 0.02 -0.13 -0.07 0.17 -0.13 0.08 8 1 -0.22 -0.09 0.14 -0.01 -0.01 -0.15 0.17 -0.12 0.05 9 6 0.03 -0.06 0.03 -0.00 0.01 0.01 -0.09 0.03 -0.03 10 7 -0.07 0.08 -0.04 0.01 -0.00 0.00 -0.12 0.04 -0.00 11 1 -0.21 0.06 -0.10 0.02 0.00 0.03 -0.17 0.03 -0.04 12 1 0.00 0.23 -0.29 0.00 -0.01 0.01 -0.11 0.10 0.08 13 8 0.19 -0.02 -0.08 -0.01 0.01 0.01 -0.20 0.01 -0.00 14 1 -0.05 -0.11 0.16 0.03 0.14 0.02 -0.14 -0.05 0.02 15 1 -0.03 -0.16 0.17 -0.02 -0.02 0.13 -0.12 -0.03 0.02 7 8 9 A A A Frequencies -- 426.0658 524.9946 608.1467 Red. masses -- 2.5516 1.4794 1.9517 Frc consts -- 0.2729 0.2402 0.4253 IR Inten -- 2.4461 6.2302 12.8377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.03 -0.06 0.03 -0.01 0.10 -0.06 0.05 2 6 -0.08 -0.13 0.05 -0.02 -0.03 0.04 -0.03 -0.02 0.01 3 6 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.06 0.01 -0.00 4 1 -0.14 0.13 -0.07 -0.06 0.04 -0.06 -0.02 -0.02 0.02 5 1 0.05 0.06 -0.02 0.08 0.01 -0.02 -0.09 -0.01 0.00 6 1 0.11 0.04 -0.01 0.03 0.02 -0.02 -0.08 -0.00 0.00 7 1 -0.09 -0.11 0.05 -0.01 -0.00 0.04 -0.09 -0.04 0.01 8 1 -0.13 -0.14 0.05 -0.01 -0.03 0.05 -0.08 -0.02 -0.00 9 6 0.01 0.14 0.04 -0.01 0.01 -0.14 0.11 -0.01 0.03 10 7 0.20 -0.04 0.02 -0.01 -0.05 0.01 0.06 0.12 -0.01 11 1 0.50 0.01 0.07 0.22 -0.01 -0.34 -0.08 0.09 -0.48 12 1 0.10 -0.35 -0.07 -0.14 -0.25 0.70 0.08 0.31 0.70 13 8 -0.05 0.13 -0.02 0.08 0.02 0.04 -0.13 -0.05 -0.06 14 1 -0.05 -0.41 -0.05 -0.27 0.28 0.04 0.13 -0.16 0.04 15 1 -0.30 0.01 -0.31 0.02 -0.05 0.24 0.05 -0.03 -0.04 10 11 12 A A A Frequencies -- 677.5196 753.7771 849.5460 Red. masses -- 2.3287 1.1871 2.3666 Frc consts -- 0.6298 0.3974 1.0064 IR Inten -- 4.0554 4.0254 2.3445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 0.01 -0.04 -0.02 -0.16 0.21 -0.07 2 6 0.04 0.06 -0.03 0.00 -0.03 -0.07 -0.03 -0.06 0.01 3 6 0.05 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.05 0.01 4 1 0.11 -0.05 0.04 0.04 0.04 0.11 -0.29 0.26 -0.06 5 1 0.02 -0.05 0.01 -0.24 0.19 0.03 0.07 0.16 -0.00 6 1 -0.01 -0.01 -0.02 0.23 -0.05 0.20 0.39 -0.01 0.05 7 1 0.02 -0.14 -0.04 -0.07 0.55 -0.03 -0.01 0.07 0.02 8 1 0.09 0.13 -0.21 0.08 -0.21 0.47 0.29 -0.03 0.06 9 6 -0.12 -0.01 0.23 -0.03 0.01 0.07 0.06 -0.07 0.09 10 7 -0.08 -0.06 -0.09 -0.01 -0.00 -0.02 0.08 0.01 0.00 11 1 0.15 -0.03 -0.45 0.06 0.01 -0.06 -0.24 -0.04 -0.10 12 1 -0.20 -0.30 0.37 -0.04 -0.07 0.04 0.21 0.35 0.07 13 8 0.08 0.04 -0.08 -0.00 0.02 -0.02 0.04 -0.10 -0.02 14 1 0.21 -0.36 0.00 0.18 0.25 -0.02 -0.16 0.02 -0.08 15 1 -0.07 0.16 -0.28 -0.07 -0.15 0.26 -0.29 0.25 -0.18 13 14 15 A A A Frequencies -- 888.8911 922.8662 1043.4053 Red. masses -- 1.4213 2.0633 2.4449 Frc consts -- 0.6617 1.0354 1.5683 IR Inten -- 0.9620 2.6354 2.9193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.11 0.18 0.06 -0.05 -0.08 -0.05 0.04 2 6 -0.01 0.01 0.02 0.04 -0.11 0.07 0.26 -0.05 0.01 3 6 0.01 0.02 0.06 -0.17 -0.02 0.02 -0.15 0.13 -0.07 4 1 -0.06 -0.08 -0.19 -0.57 0.32 -0.22 0.05 -0.07 0.01 5 1 0.41 -0.23 -0.01 0.16 0.10 -0.04 -0.32 0.02 -0.05 6 1 -0.28 0.08 -0.22 0.14 0.07 -0.10 -0.43 0.09 -0.05 7 1 0.38 -0.02 -0.03 0.22 -0.09 0.05 0.37 0.02 0.00 8 1 -0.33 -0.01 -0.02 0.21 -0.08 0.05 0.27 -0.06 0.05 9 6 -0.01 -0.02 0.12 -0.02 0.02 0.01 0.02 0.01 0.01 10 7 0.04 0.02 -0.01 -0.07 -0.03 -0.02 0.01 -0.06 -0.00 11 1 0.03 0.02 -0.04 0.01 -0.02 -0.00 -0.22 -0.09 -0.05 12 1 0.04 0.04 0.01 -0.11 -0.13 -0.04 0.07 0.13 0.03 13 8 -0.00 -0.01 -0.03 -0.00 0.04 -0.00 0.00 0.02 0.00 14 1 0.09 0.39 -0.10 0.32 0.07 -0.06 -0.24 -0.09 0.06 15 1 -0.09 -0.19 0.30 0.30 0.06 -0.04 -0.42 -0.08 0.09 16 17 18 A A A Frequencies -- 1066.2429 1119.0894 1135.9302 Red. masses -- 1.8286 1.9175 1.8163 Frc consts -- 1.2248 1.4149 1.3809 IR Inten -- 4.7635 2.6133 1.6466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.01 -0.06 -0.06 0.15 0.03 0.14 0.04 2 6 0.08 0.06 0.00 0.01 0.09 -0.15 -0.00 -0.13 -0.01 3 6 -0.05 -0.02 -0.02 -0.02 -0.05 0.10 0.02 0.08 0.01 4 1 -0.13 0.11 0.00 -0.33 0.13 -0.20 0.19 -0.17 -0.02 5 1 -0.07 0.12 -0.02 0.44 -0.03 0.02 -0.01 -0.17 0.01 6 1 0.14 -0.01 0.02 0.14 0.07 -0.17 -0.35 0.05 -0.06 7 1 0.11 -0.07 -0.01 0.32 0.31 -0.17 0.00 0.14 0.00 8 1 0.32 0.12 -0.12 0.10 0.03 0.05 -0.23 -0.23 0.22 9 6 -0.06 -0.05 0.03 0.03 0.01 -0.10 0.00 -0.02 -0.05 10 7 0.03 0.17 0.01 -0.00 -0.00 0.01 -0.04 0.08 0.01 11 1 0.60 0.26 0.14 0.01 0.00 0.01 0.36 0.15 0.09 12 1 -0.13 -0.30 -0.08 -0.01 -0.02 0.04 -0.15 -0.26 -0.06 13 8 -0.01 -0.10 -0.02 -0.00 -0.00 0.02 0.01 -0.10 0.00 14 1 -0.26 0.01 0.03 0.33 -0.23 0.07 0.31 -0.10 -0.02 15 1 0.27 -0.08 0.06 -0.30 0.01 -0.08 -0.32 0.20 -0.16 19 20 21 A A A Frequencies -- 1253.8096 1273.7088 1321.6822 Red. masses -- 1.3957 1.5564 1.2178 Frc consts -- 1.2928 1.4877 1.2534 IR Inten -- 17.2545 62.2981 30.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.09 -0.01 0.02 -0.04 -0.04 -0.05 2 6 -0.01 -0.08 -0.10 -0.03 -0.03 0.05 -0.03 0.00 0.03 3 6 0.00 0.07 0.08 0.01 0.03 -0.05 0.01 0.04 0.03 4 1 0.02 -0.13 -0.16 0.14 -0.04 0.09 0.06 -0.06 -0.02 5 1 0.21 -0.21 0.04 -0.14 -0.01 -0.02 0.09 -0.11 0.02 6 1 -0.24 0.11 -0.16 -0.03 -0.03 0.10 -0.13 0.05 -0.03 7 1 -0.25 0.21 -0.06 0.33 -0.05 0.01 -0.40 -0.11 0.07 8 1 0.35 -0.12 0.14 0.14 0.02 -0.03 0.69 0.12 -0.11 9 6 -0.07 -0.02 0.02 -0.14 -0.03 -0.07 0.08 0.02 -0.00 10 7 0.04 -0.00 0.00 0.08 0.00 0.02 -0.03 -0.00 -0.00 11 1 -0.05 -0.02 -0.01 -0.03 -0.01 -0.02 -0.00 -0.00 0.00 12 1 0.09 0.16 0.03 0.17 0.28 0.09 -0.08 -0.13 -0.02 13 8 0.01 0.02 -0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 14 1 -0.38 -0.10 0.06 0.69 0.03 -0.08 0.38 0.16 -0.09 15 1 0.51 0.06 -0.09 0.37 0.04 -0.07 -0.18 -0.09 0.08 22 23 24 A A A Frequencies -- 1362.2537 1406.2180 1416.5367 Red. masses -- 1.5811 1.8435 1.2378 Frc consts -- 1.7287 2.1479 1.4633 IR Inten -- 32.4220 61.4086 1.4605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 -0.17 -0.00 0.02 0.02 0.00 -0.00 2 6 -0.14 -0.03 0.00 0.12 -0.01 -0.02 0.01 -0.00 0.00 3 6 0.02 0.03 -0.04 -0.04 -0.00 0.00 -0.13 0.05 -0.03 4 1 0.16 -0.07 0.06 0.02 -0.06 0.02 0.37 -0.35 0.25 5 1 -0.07 -0.09 -0.02 0.08 0.03 -0.01 0.53 -0.19 -0.12 6 1 0.01 -0.04 0.13 0.11 0.03 -0.04 0.52 0.03 0.20 7 1 0.76 0.12 -0.10 -0.29 -0.00 0.03 -0.03 -0.01 0.01 8 1 0.29 0.01 0.01 -0.44 -0.10 0.06 0.01 0.00 -0.01 9 6 0.14 0.04 0.04 0.16 0.02 0.03 -0.02 -0.00 -0.00 10 7 -0.05 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 11 1 -0.04 -0.02 -0.00 -0.04 -0.02 -0.01 0.01 0.00 0.00 12 1 -0.12 -0.21 -0.04 -0.11 -0.18 -0.03 0.02 0.03 0.00 13 8 -0.02 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 14 1 -0.22 0.01 0.05 0.25 0.13 -0.04 -0.04 0.00 0.00 15 1 0.26 0.06 -0.10 0.65 0.12 -0.19 -0.10 -0.01 0.01 25 26 27 A A A Frequencies -- 1469.8915 1495.2814 1500.6090 Red. masses -- 1.0962 1.0449 1.0404 Frc consts -- 1.3954 1.3765 1.3804 IR Inten -- 7.6580 2.0795 8.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.00 2 6 0.00 0.01 -0.01 -0.03 0.03 -0.02 0.00 -0.02 -0.01 3 6 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.00 -0.03 -0.04 4 1 -0.03 0.03 -0.01 0.20 -0.16 0.16 0.01 0.40 0.57 5 1 -0.01 -0.02 0.00 0.06 0.51 0.00 0.44 0.20 -0.09 6 1 -0.02 -0.01 0.03 -0.02 0.15 -0.46 -0.45 -0.14 0.16 7 1 0.00 -0.14 -0.01 0.09 -0.42 -0.04 -0.04 0.10 -0.01 8 1 0.02 -0.04 0.14 0.10 -0.13 0.42 0.02 -0.00 -0.06 9 6 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.08 0.68 0.08 0.00 -0.06 -0.01 -0.02 0.00 0.00 15 1 -0.15 0.20 -0.64 0.01 -0.01 0.05 0.03 0.01 -0.02 28 29 30 A A A Frequencies -- 1510.6984 1618.7546 1749.3609 Red. masses -- 1.0863 1.2357 8.7514 Frc consts -- 1.4607 1.9078 15.7792 IR Inten -- 8.6923 105.4727 338.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.05 -0.00 2 6 0.01 0.06 -0.05 -0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 4 1 -0.16 0.19 -0.05 0.00 -0.00 0.00 -0.03 0.02 -0.01 5 1 0.03 -0.40 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 6 1 -0.05 -0.15 0.41 -0.00 0.00 -0.00 0.02 -0.01 0.01 7 1 0.00 -0.51 -0.05 0.01 0.00 0.00 -0.03 -0.00 -0.02 8 1 0.03 -0.15 0.51 0.02 0.00 -0.01 -0.06 0.01 0.01 9 6 0.01 -0.00 -0.00 0.05 -0.02 0.01 -0.11 0.67 0.03 10 7 -0.00 -0.00 0.00 -0.09 -0.07 -0.02 -0.02 -0.10 -0.01 11 1 0.00 0.00 0.00 0.73 0.07 0.09 0.05 -0.08 -0.03 12 1 -0.00 -0.00 -0.00 0.16 0.64 0.04 0.17 0.47 0.05 13 8 -0.00 0.00 0.00 -0.01 0.03 0.00 0.08 -0.40 -0.02 14 1 0.01 -0.13 -0.02 -0.01 0.02 0.00 -0.00 -0.03 0.00 15 1 0.03 -0.03 0.11 -0.02 -0.00 -0.01 0.27 -0.06 0.08 31 32 33 A A A Frequencies -- 3009.8125 3016.8738 3027.4012 Red. masses -- 1.0593 1.0380 1.0707 Frc consts -- 5.6538 5.5664 5.7819 IR Inten -- 9.3751 25.9941 32.5551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 -0.00 0.00 -0.01 -0.00 0.03 0.01 2 6 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 -0.06 3 6 0.01 -0.00 -0.00 -0.04 0.03 -0.02 -0.01 0.01 0.01 4 1 -0.06 -0.05 0.04 0.30 0.25 -0.18 0.12 0.10 -0.07 5 1 -0.01 -0.00 -0.08 0.08 0.00 0.61 -0.00 0.00 -0.02 6 1 -0.01 0.11 0.04 0.07 -0.58 -0.22 0.02 -0.17 -0.06 7 1 -0.03 0.00 -0.24 -0.02 0.00 -0.19 0.10 -0.02 0.84 8 1 -0.01 0.08 0.04 -0.01 0.08 0.03 0.02 -0.19 -0.09 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.11 -0.03 0.78 0.01 -0.01 0.11 0.01 0.00 0.06 15 1 0.02 -0.49 -0.20 -0.00 -0.02 -0.01 0.01 -0.38 -0.15 34 35 36 A A A Frequencies -- 3044.5665 3063.1313 3084.4624 Red. masses -- 1.0946 1.0983 1.1009 Frc consts -- 5.9781 6.0715 6.1708 IR Inten -- 17.7302 8.1933 38.1228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.07 0.00 0.01 0.01 0.00 0.00 0.01 2 6 -0.00 0.03 -0.01 -0.00 0.03 0.02 0.00 0.01 0.02 3 6 -0.00 -0.01 0.00 -0.01 -0.05 -0.06 -0.04 -0.05 0.06 4 1 0.05 0.04 -0.03 0.10 0.07 -0.08 0.59 0.48 -0.34 5 1 0.00 -0.00 -0.00 0.08 -0.02 0.57 -0.08 -0.01 -0.47 6 1 -0.00 0.02 0.01 -0.07 0.58 0.20 -0.02 0.12 0.06 7 1 0.02 0.00 0.20 -0.01 0.01 -0.06 -0.02 0.01 -0.19 8 1 0.04 -0.34 -0.13 0.04 -0.43 -0.15 0.01 -0.09 -0.03 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.08 -0.04 0.56 -0.01 0.01 -0.10 -0.00 0.00 -0.05 15 1 -0.03 0.65 0.24 0.01 -0.16 -0.06 0.00 -0.04 -0.02 37 38 39 A A A Frequencies -- 3090.5502 3585.0499 3719.5762 Red. masses -- 1.0994 1.0450 1.1048 Frc consts -- 6.1872 7.9132 9.0058 IR Inten -- 44.7503 33.8035 37.0076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.06 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 0.17 0.13 -0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.03 -0.01 0.22 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.05 0.37 0.13 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.04 -0.02 0.30 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.07 0.72 0.25 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 -0.05 -0.03 -0.00 0.05 -0.07 0.00 11 1 0.00 -0.00 -0.00 -0.10 0.62 -0.00 -0.12 0.77 -0.01 12 1 -0.00 0.00 -0.00 0.73 -0.27 0.06 -0.58 0.21 -0.05 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.01 -0.01 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.17 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 87.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 210.728998 991.126817 1141.477963 X 0.999856 0.016777 0.002452 Y -0.016735 0.999731 -0.016074 Z -0.002721 0.016031 0.999868 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41102 0.08739 0.07588 Rotational constants (GHZ): 8.56428 1.82090 1.58106 Zero-point vibrational energy 341477.0 (Joules/Mol) 81.61495 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.85 129.87 230.33 269.44 350.59 (Kelvin) 488.08 613.01 755.35 874.99 974.80 1084.52 1222.31 1278.92 1327.80 1501.23 1534.09 1610.12 1634.35 1803.95 1832.58 1901.61 1959.98 2023.23 2038.08 2114.85 2151.38 2159.04 2173.56 2329.03 2516.94 4330.45 4340.61 4355.76 4380.45 4407.16 4437.85 4446.61 5158.09 5351.64 Zero-point correction= 0.130062 (Hartree/Particle) Thermal correction to Energy= 0.137815 Thermal correction to Enthalpy= 0.138759 Thermal correction to Gibbs Free Energy= 0.097543 Sum of electronic and zero-point Energies= -287.813063 Sum of electronic and thermal Energies= -287.805310 Sum of electronic and thermal Enthalpies= -287.804365 Sum of electronic and thermal Free Energies= -287.845581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.480 26.142 86.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.305 Rotational 0.889 2.981 26.969 Vibrational 84.703 20.180 20.471 Vibration 1 0.594 1.983 5.625 Vibration 2 0.602 1.956 3.654 Vibration 3 0.622 1.891 2.549 Vibration 4 0.632 1.857 2.255 Vibration 5 0.659 1.773 1.776 Vibration 6 0.719 1.597 1.216 Vibration 7 0.788 1.414 0.872 Vibration 8 0.880 1.195 0.598 Vibration 9 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.135898D-44 -44.866788 -103.309597 Total V=0 0.906549D+15 14.957391 34.440666 Vib (Bot) 0.243479D-57 -57.613539 -132.660075 Vib (Bot) 1 0.622387D+01 0.794060 1.828391 Vib (Bot) 2 0.227765D+01 0.357486 0.823143 Vib (Bot) 3 0.126281D+01 0.101340 0.233343 Vib (Bot) 4 0.106978D+01 0.029295 0.067454 Vib (Bot) 5 0.803331D+00 -0.095105 -0.218988 Vib (Bot) 6 0.547636D+00 -0.261508 -0.602144 Vib (Bot) 7 0.410199D+00 -0.387005 -0.891112 Vib (Bot) 8 0.306047D+00 -0.514212 -1.184016 Vib (Bot) 9 0.243473D+00 -0.613550 -1.412751 Vib (V=0) 0.162420D+03 2.210640 5.090187 Vib (V=0) 1 0.674392D+01 0.828912 1.908641 Vib (V=0) 2 0.283188D+01 0.452075 1.040942 Vib (V=0) 3 0.185820D+01 0.269092 0.619607 Vib (V=0) 4 0.168086D+01 0.225532 0.519306 Vib (V=0) 5 0.144622D+01 0.160236 0.368957 Vib (V=0) 6 0.124156D+01 0.093966 0.216366 Vib (V=0) 7 0.114673D+01 0.059462 0.136917 Vib (V=0) 8 0.108623D+01 0.035922 0.082712 Vib (V=0) 9 0.105613D+01 0.023717 0.054610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.319334D+08 7.504245 17.279162 Rotational 0.174786D+06 5.242506 12.071316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012080 0.000001943 -0.000006063 2 6 0.000005131 0.000000843 0.000003740 3 6 -0.000004325 0.000000863 -0.000004340 4 1 0.000000974 -0.000000420 0.000000522 5 1 0.000001720 0.000000007 0.000000036 6 1 0.000000060 0.000000498 0.000000254 7 1 -0.000001828 -0.000000951 -0.000000494 8 1 0.000000332 0.000000712 0.000000009 9 6 0.000015432 0.000020926 -0.000039302 10 7 0.000009949 -0.000005672 0.000029868 11 1 -0.000014154 -0.000007521 0.000003945 12 1 0.000009012 -0.000001011 0.000006177 13 8 -0.000013197 -0.000007816 0.000005111 14 1 0.000000835 -0.000001829 0.000000010 15 1 0.000002138 -0.000000571 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039302 RMS 0.000009641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041963 RMS 0.000006243 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 --- 0.00038 0.00100 0.00210 0.00255 0.01667 Eigenvalues --- 0.03337 0.03660 0.03898 0.04061 0.04481 Eigenvalues --- 0.04531 0.04592 0.07008 0.07735 0.09967 Eigenvalues --- 0.10593 0.11262 0.12105 0.12795 0.13439 Eigenvalues --- 0.15834 0.17905 0.21078 0.22136 0.22834 Eigenvalues --- 0.27992 0.29487 0.32062 0.32526 0.32718 Eigenvalues --- 0.32835 0.33095 0.33514 0.33928 0.34176 Eigenvalues --- 0.41545 0.47309 0.48199 0.81245 Angle between quadratic step and forces= 83.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024309 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89202 0.00000 0.00000 0.00002 0.00002 2.89204 R2 2.87879 -0.00001 0.00000 -0.00005 -0.00005 2.87874 R3 2.07221 0.00000 0.00000 0.00001 0.00001 2.07222 R4 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R5 2.88832 -0.00000 0.00000 -0.00002 -0.00002 2.88830 R6 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R7 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R8 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R9 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R10 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 R11 2.58171 -0.00004 0.00000 -0.00007 -0.00007 2.58164 R12 2.30112 0.00002 0.00000 0.00003 0.00003 2.30115 R13 1.89963 -0.00002 0.00000 -0.00002 -0.00002 1.89961 R14 1.90481 -0.00001 0.00000 -0.00001 -0.00001 1.90480 A1 1.96805 0.00000 0.00000 -0.00000 -0.00000 1.96805 A2 1.91196 -0.00000 0.00000 -0.00003 -0.00003 1.91193 A3 1.92970 -0.00000 0.00000 -0.00002 -0.00002 1.92968 A4 1.85979 -0.00000 0.00000 0.00001 0.00001 1.85980 A5 1.93007 0.00000 0.00000 0.00003 0.00003 1.93010 A6 1.85975 -0.00000 0.00000 0.00001 0.00001 1.85976 A7 1.96532 -0.00000 0.00000 -0.00001 -0.00001 1.96531 A8 1.90444 0.00000 0.00000 -0.00001 -0.00001 1.90443 A9 1.89217 0.00000 0.00000 -0.00000 -0.00000 1.89217 A10 1.91651 0.00000 0.00000 0.00002 0.00002 1.91653 A11 1.92798 0.00000 0.00000 0.00001 0.00001 1.92799 A12 1.85385 -0.00000 0.00000 -0.00001 -0.00001 1.85385 A13 1.93820 0.00000 0.00000 0.00001 0.00001 1.93821 A14 1.94125 0.00000 0.00000 0.00001 0.00001 1.94126 A15 1.94795 0.00000 0.00000 -0.00000 -0.00000 1.94795 A16 1.87830 -0.00000 0.00000 -0.00001 -0.00001 1.87829 A17 1.87734 -0.00000 0.00000 -0.00000 -0.00000 1.87734 A18 1.87761 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A19 2.01711 -0.00000 0.00000 0.00003 0.00003 2.01715 A20 2.14166 0.00000 0.00000 -0.00002 -0.00002 2.14164 A21 2.12434 -0.00000 0.00000 -0.00002 -0.00002 2.12432 A22 2.13299 0.00001 0.00000 -0.00005 -0.00005 2.13294 A23 2.06420 -0.00000 0.00000 -0.00013 -0.00013 2.06406 A24 2.07745 -0.00000 0.00000 -0.00012 -0.00012 2.07733 D1 3.04875 0.00000 0.00000 0.00025 0.00025 3.04900 D2 -1.10173 0.00000 0.00000 0.00026 0.00026 -1.10147 D3 0.91016 -0.00000 0.00000 0.00025 0.00025 0.91041 D4 0.98081 -0.00000 0.00000 0.00026 0.00026 0.98107 D5 3.11351 0.00000 0.00000 0.00027 0.00027 3.11378 D6 -1.15778 -0.00000 0.00000 0.00025 0.00025 -1.15753 D7 -1.06366 0.00000 0.00000 0.00027 0.00027 -1.06338 D8 1.06905 0.00000 0.00000 0.00028 0.00028 1.06933 D9 3.08094 0.00000 0.00000 0.00027 0.00027 3.08121 D10 2.48932 0.00000 0.00000 -0.00060 -0.00060 2.48872 D11 -0.66511 -0.00000 0.00000 -0.00041 -0.00041 -0.66552 D12 -1.69568 0.00000 0.00000 -0.00063 -0.00063 -1.69631 D13 1.43307 -0.00000 0.00000 -0.00044 -0.00044 1.43263 D14 0.31874 0.00000 0.00000 -0.00060 -0.00060 0.31815 D15 -2.83569 -0.00000 0.00000 -0.00040 -0.00040 -2.83609 D16 3.13783 0.00000 0.00000 0.00013 0.00013 3.13797 D17 -1.05395 0.00000 0.00000 0.00013 0.00013 -1.05382 D18 1.04315 0.00000 0.00000 0.00013 0.00013 1.04329 D19 1.01196 0.00000 0.00000 0.00014 0.00014 1.01210 D20 3.10337 0.00000 0.00000 0.00014 0.00014 3.10350 D21 -1.08272 0.00000 0.00000 0.00014 0.00014 -1.08258 D22 -1.02703 0.00000 0.00000 0.00013 0.00013 -1.02689 D23 1.06438 0.00000 0.00000 0.00013 0.00013 1.06451 D24 -3.12171 0.00000 0.00000 0.00013 0.00013 -3.12157 D25 0.04844 0.00000 0.00000 0.00168 0.00168 0.05011 D26 3.04847 -0.00000 0.00000 -0.00086 -0.00086 3.04761 D27 -3.08046 0.00000 0.00000 0.00149 0.00149 -3.07897 D28 -0.08042 -0.00000 0.00000 -0.00105 -0.00105 -0.08147 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-8.262123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5234 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5284 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0937 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3662 -DE/DX = 0.0 ! ! R12 R(9,13) 1.2177 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0052 -DE/DX = 0.0 ! ! R14 R(10,12) 1.008 -DE/DX = 0.0 ! ! A1 A(2,1,9) 112.7609 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.5471 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.5638 -DE/DX = 0.0 ! ! A4 A(9,1,14) 106.5582 -DE/DX = 0.0 ! ! A5 A(9,1,15) 110.5846 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6043 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.1163 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.4134 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8082 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.4649 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.2181 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0508 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2255 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.6091 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6186 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5638 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5792 -DE/DX = 0.0 ! ! A19 A(1,9,10) 115.572 -DE/DX = 0.0 ! ! A20 A(1,9,13) 122.708 -DE/DX = 0.0 ! ! A21 A(10,9,13) 121.7158 -DE/DX = 0.0 ! ! A22 A(9,10,11) 122.2116 -DE/DX = 0.0 ! ! A23 A(9,10,12) 118.2698 -DE/DX = 0.0 ! ! A24 A(11,10,12) 119.029 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 174.6804 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -63.1247 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 52.1483 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 56.1961 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 178.3909 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -66.3361 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -60.943 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 61.2518 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) 176.5249 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 142.6276 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) -38.108 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -97.1553 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 82.109 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) 18.2625 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) -162.4731 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.7846 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -60.3867 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.7683 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 57.9811 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 177.8097 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.0352 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.8443 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 60.9844 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.8606 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 2.7752 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) 174.6646 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) -176.4971 -DE/DX = 0.0 ! ! D28 D(13,9,10,12) -4.6077 -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 0.144220D+01 0.366569D+01 0.122274D+02 x 0.972442D+00 0.247170D+01 0.824471D+01 y 0.572762D+00 0.145581D+01 0.485607D+01 z -0.897902D+00 -0.228224D+01 -0.761273D+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 0.618328D+02 0.916268D+01 0.101949D+02 aniso 0.207653D+02 0.307710D+01 0.342373D+01 xx 0.646925D+02 0.958643D+01 0.106663D+02 yx 0.257393D+01 0.381418D+00 0.424384D+00 yy 0.514158D+02 0.761904D+01 0.847733D+01 zx 0.610962D+01 0.905352D+00 0.100734D+01 zy -0.358852D+01 -0.531763D+00 -0.591666D+00 zz 0.693902D+02 0.102826D+02 0.114409D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09450565 0.41045584 -0.10040230 6 1.85968836 -1.26763988 -1.65986522 6 4.57321099 -1.24591707 -0.67056629 1 5.78825363 -2.46266648 -1.81210296 1 5.37240991 0.65956857 -0.71981686 1 4.67697276 -1.91620844 1.28224812 1 1.12932034 -3.20275625 -1.66041853 1 1.80174940 -0.62952727 -3.62023420 6 -2.55154375 0.58741488 -1.22045741 7 -4.48401924 0.64893867 0.49038947 1 -4.17685423 0.65965020 2.36498855 1 -6.25440445 0.92091408 -0.15773050 8 -2.93803916 0.69446125 -3.48635560 1 0.84305951 2.34196766 -0.04578224 1 0.01219554 -0.24551840 1.85988863 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.144220D+01 0.366569D+01 0.122274D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.144220D+01 0.366569D+01 0.122274D+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 0.618328D+02 0.916268D+01 0.101949D+02 aniso 0.207653D+02 0.307710D+01 0.342373D+01 xx 0.725843D+02 0.107559D+02 0.119675D+02 yx -0.409624D+01 -0.606999D+00 -0.675378D+00 yy 0.504713D+02 0.747907D+01 0.832159D+01 zx -0.194244D+01 -0.287840D+00 -0.320265D+00 zy 0.808770D+00 0.119847D+00 0.133348D+00 zz 0.624428D+02 0.925307D+01 0.102954D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H9N1O1\BESSELMAN\17-J un-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C4H9ON butyramide C1\\0,1\C,0.0360190024,-0.2254446147 ,-0.0194619348\C,0.0053884269,0.0943491543,1.4768322274\C,1.3938645635 ,0.0549013903,2.1145506951\H,1.3430975234,0.2901695336,3.1798999055\H, 1.8471199025,-0.9355696208,2.0154839073\H,2.0716385215,0.7764677519,1. 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IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 37 minutes 30.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 8.7 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 17 07:05:09 2021.