Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385400/Gau-587888.inp" -scrdir="/scratch/webmo-1704971/385400/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 587890. 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 3-Jun-2026 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C3H9ON 2-methylaminoethanol --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 Variables: B1 1.45601 B2 1.51439 B3 1.43295 B4 0.96204 B5 1.45659 B6 1.09129 B7 1.0935 B8 1.10271 B9 1.01446 B10 1.09645 B11 1.09543 B12 1.09545 B13 1.10448 A1 110.99166 A2 107.85275 A3 109.13022 A4 113.35001 A5 109.59554 A6 109.65675 A7 113.82891 A8 108.28922 A9 110.45193 A10 110.33798 A11 108.87317 A12 112.6147 D1 63.00019 D2 -169.22971 D3 -175.7382 D4 176.21579 D5 -65.86024 D6 54.76002 D7 -53.23087 D8 70.91683 D9 -49.67859 D10 64.92122 D11 -53.5778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 estimate D2E/DX2 ! ! R2 R(1,6) 1.4566 estimate D2E/DX2 ! ! R3 R(1,10) 1.0145 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,13) 1.0955 estimate D2E/DX2 ! ! R6 R(2,14) 1.1045 estimate D2E/DX2 ! ! R7 R(3,4) 1.433 estimate D2E/DX2 ! ! R8 R(3,11) 1.0965 estimate D2E/DX2 ! ! R9 R(3,12) 1.0954 estimate D2E/DX2 ! ! R10 R(4,5) 0.962 estimate D2E/DX2 ! ! R11 R(6,7) 1.0913 estimate D2E/DX2 ! ! R12 R(6,8) 1.0935 estimate D2E/DX2 ! ! R13 R(6,9) 1.1027 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.35 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.2892 estimate D2E/DX2 ! ! A3 A(6,1,10) 110.1263 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.9917 estimate D2E/DX2 ! ! A5 A(1,2,13) 108.8732 estimate D2E/DX2 ! ! A6 A(1,2,14) 112.6147 estimate D2E/DX2 ! ! A7 A(3,2,13) 108.4819 estimate D2E/DX2 ! ! A8 A(3,2,14) 108.7235 estimate D2E/DX2 ! ! A9 A(13,2,14) 107.0011 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.8527 estimate D2E/DX2 ! ! A11 A(2,3,11) 109.6835 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.4895 estimate D2E/DX2 ! ! A13 A(4,3,11) 110.4519 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.338 estimate D2E/DX2 ! ! A15 A(11,3,12) 109.009 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.1302 estimate D2E/DX2 ! ! A17 A(1,6,7) 109.5955 estimate D2E/DX2 ! ! A18 A(1,6,8) 109.6567 estimate D2E/DX2 ! ! A19 A(1,6,9) 113.8289 estimate D2E/DX2 ! ! A20 A(7,6,8) 107.6169 estimate D2E/DX2 ! ! A21 A(7,6,9) 108.3134 estimate D2E/DX2 ! ! A22 A(8,6,9) 107.6303 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -175.7382 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 64.9212 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -53.5778 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -53.2309 estimate D2E/DX2 ! ! D5 D(10,1,2,13) -172.5714 estimate D2E/DX2 ! ! D6 D(10,1,2,14) 68.9295 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 176.2158 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -65.8602 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 54.76 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 54.733 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 172.6569 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -66.7228 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 63.0002 estimate D2E/DX2 ! ! D14 D(1,2,3,11) -176.662 estimate D2E/DX2 ! ! D15 D(1,2,3,12) -57.0872 estimate D2E/DX2 ! ! D16 D(13,2,3,4) -177.4251 estimate D2E/DX2 ! ! D17 D(13,2,3,11) -57.0873 estimate D2E/DX2 ! ! D18 D(13,2,3,12) 62.4875 estimate D2E/DX2 ! ! D19 D(14,2,3,4) -61.3973 estimate D2E/DX2 ! ! D20 D(14,2,3,11) 58.9405 estimate D2E/DX2 ! ! D21 D(14,2,3,12) 178.5153 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -169.2297 estimate D2E/DX2 ! ! D23 D(11,3,4,5) 70.9168 estimate D2E/DX2 ! ! D24 D(12,3,4,5) -49.6786 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= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.456012 3 6 0 1.413884 0.000000 1.998515 4 8 0 2.045856 1.215294 1.577766 5 1 0 2.988092 1.161669 1.764388 6 6 0 -1.333597 0.099379 -0.577314 7 1 0 -1.258179 0.161800 -1.664209 8 1 0 -1.906666 -0.800245 -0.336455 9 1 0 -1.910307 0.968499 -0.219526 10 1 0 0.576575 0.771590 -0.318353 11 1 0 1.389481 -0.060111 3.093045 12 1 0 1.956110 -0.866923 1.605568 13 1 0 -0.507914 -0.903592 1.810364 14 1 0 -0.542701 0.863117 1.880720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456012 0.000000 3 C 2.448087 1.514390 0.000000 4 O 2.855138 2.382707 1.432955 0.000000 5 H 3.659404 3.220755 1.970386 0.962036 0.000000 6 C 1.456588 2.433675 3.767417 4.160570 5.028820 7 H 2.092555 3.368230 4.536700 4.747304 5.548498 8 H 2.094986 2.736550 4.137455 4.832087 5.676381 9 H 2.153011 2.719319 4.111928 4.352286 5.288435 10 H 1.014464 2.018951 2.581534 2.439452 3.210200 11 H 3.391342 2.148056 1.096451 2.086519 2.411148 12 H 2.675027 2.144828 1.095432 2.084336 2.281533 13 H 2.086114 1.095454 2.131944 3.326488 4.060723 14 H 2.139299 1.104478 2.141745 2.629912 3.545302 6 7 8 9 10 6 C 0.000000 7 H 1.091294 0.000000 8 H 1.093501 1.763234 0.000000 9 H 1.102713 1.778522 1.772609 0.000000 10 H 2.041491 2.355736 2.938958 2.496622 0.000000 11 H 4.572978 5.448928 4.813922 4.787460 3.604189 12 H 4.064589 4.699081 4.323995 4.652840 2.879116 13 H 2.718218 3.710877 2.564375 3.097077 2.917839 14 H 2.692720 3.683785 3.089180 2.508483 2.469226 11 12 13 14 11 H 0.000000 12 H 1.784545 0.000000 13 H 2.440663 2.472792 0.000000 14 H 2.460774 3.051688 1.768451 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 7 0 0.907876 -0.273026 -0.388825 2 6 0 0.036063 0.720847 0.221200 3 6 0 -1.399064 0.529201 -0.222714 4 8 0 -1.834846 -0.754473 0.241648 5 1 0 -2.678061 -0.968697 -0.168974 6 6 0 2.285144 -0.197998 0.079311 7 1 0 2.866884 -1.008167 -0.363552 8 1 0 2.732658 0.745884 -0.244049 9 1 0 2.386883 -0.257550 1.175705 10 1 0 0.524178 -1.192681 -0.198697 11 1 0 -2.025800 1.322890 0.200918 12 1 0 -1.453016 0.577111 -1.315768 13 1 0 0.365082 1.718736 -0.088612 14 1 0 0.071972 0.697139 1.324839 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8859679 2.5724270 2.3315327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.3213947794 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 6.13D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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) = -249.781593833 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12971 -14.29266 -10.21862 -10.19105 -10.18217 Alpha occ. eigenvalues -- -1.02839 -0.90086 -0.74609 -0.65745 -0.60375 Alpha occ. eigenvalues -- -0.52992 -0.48386 -0.47166 -0.43922 -0.41045 Alpha occ. eigenvalues -- -0.38839 -0.38060 -0.36568 -0.33843 -0.28624 Alpha occ. eigenvalues -- -0.22597 Alpha virt. eigenvalues -- -0.00234 0.01488 0.02162 0.03566 0.04436 Alpha virt. eigenvalues -- 0.05225 0.06162 0.07535 0.08473 0.09271 Alpha virt. eigenvalues -- 0.10944 0.13304 0.14276 0.15157 0.16510 Alpha virt. eigenvalues -- 0.17078 0.17114 0.18847 0.20126 0.20762 Alpha virt. eigenvalues -- 0.21031 0.22179 0.22953 0.23545 0.23969 Alpha virt. eigenvalues -- 0.24975 0.25889 0.26803 0.26879 0.28644 Alpha virt. eigenvalues -- 0.30432 0.32598 0.35134 0.41583 0.43062 Alpha virt. eigenvalues -- 0.44690 0.47492 0.48119 0.51022 0.52067 Alpha virt. eigenvalues -- 0.53112 0.55541 0.57143 0.59344 0.61366 Alpha virt. eigenvalues -- 0.63540 0.64640 0.65770 0.66713 0.67373 Alpha virt. eigenvalues -- 0.70049 0.71874 0.73643 0.74910 0.77248 Alpha virt. eigenvalues -- 0.78976 0.84055 0.89185 0.91227 0.94128 Alpha virt. eigenvalues -- 0.97176 0.99847 1.01914 1.04244 1.05539 Alpha virt. eigenvalues -- 1.07136 1.09427 1.10725 1.13560 1.22576 Alpha virt. eigenvalues -- 1.23339 1.24464 1.29655 1.31983 1.33798 Alpha virt. eigenvalues -- 1.34449 1.35548 1.38799 1.43734 1.47411 Alpha virt. eigenvalues -- 1.49979 1.53862 1.57594 1.59066 1.67943 Alpha virt. eigenvalues -- 1.70542 1.76085 1.77819 1.80335 1.82891 Alpha virt. eigenvalues -- 1.83904 1.89603 1.94866 1.98553 2.00701 Alpha virt. eigenvalues -- 2.04273 2.07089 2.10837 2.16268 2.20321 Alpha virt. eigenvalues -- 2.23727 2.23852 2.26172 2.28053 2.30623 Alpha virt. eigenvalues -- 2.33638 2.35022 2.38369 2.43463 2.47364 Alpha virt. eigenvalues -- 2.49551 2.53057 2.62221 2.65779 2.67365 Alpha virt. eigenvalues -- 2.69532 2.72868 2.74583 2.77352 2.83878 Alpha virt. eigenvalues -- 2.86239 2.91777 2.97014 3.12998 3.19545 Alpha virt. eigenvalues -- 3.28894 3.29062 3.30450 3.34801 3.36701 Alpha virt. eigenvalues -- 3.40305 3.43164 3.46951 3.49315 3.50671 Alpha virt. eigenvalues -- 3.54496 3.59288 3.60635 3.62756 3.68407 Alpha virt. eigenvalues -- 3.81504 3.91892 4.16777 4.18932 4.20853 Alpha virt. eigenvalues -- 4.24940 4.25918 4.48410 4.92629 5.00071 Alpha virt. eigenvalues -- 5.02939 5.12106 5.19183 5.23625 5.34243 Alpha virt. eigenvalues -- 5.37079 5.43316 5.79115 6.88560 6.98005 Alpha virt. eigenvalues -- 7.03071 7.16266 7.32205 23.90944 23.94257 Alpha virt. eigenvalues -- 24.07272 35.60629 49.94633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.637621 0.328191 -0.054271 -0.001068 0.001266 0.297450 2 C 0.328191 5.072791 0.194034 -0.108397 0.017446 -0.130292 3 C -0.054271 0.194034 5.006867 0.241397 -0.015734 -0.006652 4 O -0.001068 -0.108397 0.241397 8.164026 0.249710 -0.001080 5 H 0.001266 0.017446 -0.015734 0.249710 0.495600 0.000266 6 C 0.297450 -0.130292 -0.006652 -0.001080 0.000266 4.843664 7 H -0.034966 0.010819 0.001321 0.000066 -0.000003 0.405437 8 H -0.042216 -0.010793 0.001546 -0.000250 0.000006 0.422488 9 H -0.080036 0.004115 -0.005258 0.000201 -0.000039 0.421896 10 H 0.376747 -0.035855 -0.013414 -0.001007 -0.001444 -0.031113 11 H 0.009343 -0.070922 0.443515 -0.046635 -0.003328 0.000688 12 H -0.006024 -0.057624 0.446603 -0.045034 -0.009621 0.000002 13 H -0.046232 0.411740 -0.031312 0.007767 -0.000574 -0.000533 14 H -0.092094 0.441628 -0.055132 -0.003496 -0.000405 0.004017 7 8 9 10 11 12 1 N -0.034966 -0.042216 -0.080036 0.376747 0.009343 -0.006024 2 C 0.010819 -0.010793 0.004115 -0.035855 -0.070922 -0.057624 3 C 0.001321 0.001546 -0.005258 -0.013414 0.443515 0.446603 4 O 0.000066 -0.000250 0.000201 -0.001007 -0.046635 -0.045034 5 H -0.000003 0.000006 -0.000039 -0.001444 -0.003328 -0.009621 6 C 0.405437 0.422488 0.421896 -0.031113 0.000688 0.000002 7 H 0.574499 -0.024473 -0.036101 -0.007384 0.000014 0.000010 8 H -0.024473 0.587929 -0.051160 0.007089 -0.000067 -0.000008 9 H -0.036101 -0.051160 0.640325 -0.002379 0.000066 0.000101 10 H -0.007384 0.007089 -0.002379 0.485611 -0.000739 0.002864 11 H 0.000014 -0.000067 0.000066 -0.000739 0.629902 -0.055902 12 H 0.000010 -0.000008 0.000101 0.002864 -0.055902 0.608930 13 H 0.000076 0.006690 -0.003983 0.007940 -0.003022 -0.005153 14 H -0.000349 -0.003684 0.019137 -0.001554 -0.004686 0.009589 13 14 1 N -0.046232 -0.092094 2 C 0.411740 0.441628 3 C -0.031312 -0.055132 4 O 0.007767 -0.003496 5 H -0.000574 -0.000405 6 C -0.000533 0.004017 7 H 0.000076 -0.000349 8 H 0.006690 -0.003684 9 H -0.003983 0.019137 10 H 0.007940 -0.001554 11 H -0.003022 -0.004686 12 H -0.005153 0.009589 13 H 0.612736 -0.054670 14 H -0.054670 0.649273 Mulliken charges: 1 1 N -0.293712 2 C -0.066879 3 C -0.153512 4 O -0.456199 5 H 0.266855 6 C -0.226237 7 H 0.111034 8 H 0.106903 9 H 0.093113 10 H 0.214638 11 H 0.101774 12 H 0.111266 13 H 0.098533 14 H 0.092423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.079074 2 C 0.124077 3 C 0.059528 4 O -0.189344 6 C 0.084813 Electronic spatial extent (au): = 562.9488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9190 Y= 0.5909 Z= -0.1349 Tot= 1.1009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3822 YY= -31.5986 ZZ= -35.6820 XY= -0.3724 XZ= 3.2535 YZ= 0.6266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1721 YY= -0.0444 ZZ= -4.1277 XY= -0.3724 XZ= 3.2535 YZ= 0.6266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9454 YYY= -4.6824 ZZZ= 1.6232 XYY= -2.0575 XXY= -6.0601 XXZ= -6.4731 XZZ= -3.8673 YZZ= -0.3548 YYZ= -1.6581 XYZ= -2.4505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.5746 YYYY= -119.9012 ZZZZ= -76.5773 XXXY= 23.0571 XXXZ= 7.4661 YYYX= 5.8506 YYYZ= 0.1814 ZZZX= 3.4642 ZZZY= -1.3172 XXYY= -102.7682 XXZZ= -109.1889 YYZZ= -34.3199 XXYZ= 5.9886 YYXZ= -1.1922 ZZXY= 0.8805 N-N= 1.913213947794D+02 E-N=-9.659301950990D+02 KE= 2.487421863558D+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 7 0.000004102 -0.000354593 0.000012835 2 6 -0.000030538 0.000521233 0.000096224 3 6 0.000147723 -0.000311425 -0.000390676 4 8 -0.000120497 0.000151383 0.000298494 5 1 0.000002299 0.000000908 -0.000002951 6 6 0.000005812 0.000003665 -0.000001415 7 1 -0.000003471 0.000001203 -0.000001957 8 1 0.000000357 -0.000000629 0.000000073 9 1 -0.000004004 0.000000108 -0.000002809 10 1 0.000000474 -0.000000619 -0.000002158 11 1 -0.000001139 -0.000002741 0.000000204 12 1 0.000004692 -0.000005103 0.000000689 13 1 -0.000002201 -0.000001018 -0.000000469 14 1 -0.000003608 -0.000002371 -0.000006084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521233 RMS 0.000138529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326606 RMS 0.000070831 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00576 0.00943 0.00951 0.01256 0.02855 Eigenvalues --- 0.04445 0.05472 0.05713 0.06061 0.07058 Eigenvalues --- 0.07584 0.09164 0.11025 0.11210 0.12723 Eigenvalues --- 0.13591 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21921 0.22022 0.23392 0.30913 0.33192 Eigenvalues --- 0.33384 0.34078 0.34190 0.34192 0.34411 Eigenvalues --- 0.34663 0.37395 0.37468 0.40568 0.45233 Eigenvalues --- 0.55038 RFO step: Lambda=-1.97512464D-05 EMin= 5.75591220D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00900936 RMS(Int)= 0.00004454 Iteration 2 RMS(Cart)= 0.00006143 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75146 -0.00000 0.00000 -0.00001 -0.00001 2.75145 R2 2.75255 0.00000 0.00000 0.00001 0.00001 2.75256 R3 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 R4 2.86178 -0.00000 0.00000 -0.00001 -0.00001 2.86177 R5 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R6 2.08716 -0.00000 0.00000 -0.00001 -0.00001 2.08715 R7 2.70789 -0.00001 0.00000 -0.00003 -0.00003 2.70787 R8 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R9 2.07007 0.00001 0.00000 0.00002 0.00002 2.07008 R10 1.81798 0.00000 0.00000 0.00000 0.00000 1.81799 R11 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R12 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R13 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A1 1.97833 0.00001 0.00000 0.00003 0.00003 1.97837 A2 1.89000 -0.00000 0.00000 0.00001 0.00001 1.89002 A3 1.92207 -0.00000 0.00000 -0.00002 -0.00002 1.92205 A4 1.93717 -0.00002 0.00000 -0.00005 -0.00005 1.93712 A5 1.90020 -0.00012 0.00000 -0.00215 -0.00215 1.89804 A6 1.96550 0.00013 0.00000 0.00206 0.00206 1.96755 A7 1.89337 -0.00000 0.00000 -0.00100 -0.00100 1.89237 A8 1.89758 0.00002 0.00000 0.00107 0.00107 1.89866 A9 1.86752 -0.00000 0.00000 -0.00004 -0.00004 1.86748 A10 1.88239 -0.00000 0.00000 -0.00002 -0.00002 1.88236 A11 1.91434 -0.00003 0.00000 -0.00096 -0.00096 1.91338 A12 1.91095 0.00003 0.00000 0.00097 0.00097 1.91192 A13 1.92775 -0.00013 0.00000 -0.00209 -0.00209 1.92566 A14 1.92576 0.00013 0.00000 0.00212 0.00212 1.92788 A15 1.90257 -0.00000 0.00000 -0.00002 -0.00001 1.90255 A16 1.90468 0.00000 0.00000 0.00002 0.00002 1.90470 A17 1.91280 0.00000 0.00000 0.00003 0.00003 1.91283 A18 1.91387 -0.00000 0.00000 -0.00002 -0.00002 1.91386 A19 1.98669 0.00001 0.00000 0.00004 0.00004 1.98673 A20 1.87827 -0.00000 0.00000 -0.00001 -0.00001 1.87826 A21 1.89043 -0.00000 0.00000 -0.00003 -0.00003 1.89040 A22 1.87850 -0.00000 0.00000 -0.00001 -0.00001 1.87849 D1 -3.06721 -0.00006 0.00000 -0.00168 -0.00168 -3.06889 D2 1.13309 0.00003 0.00000 0.00094 0.00094 1.13403 D3 -0.93511 0.00004 0.00000 0.00115 0.00115 -0.93396 D4 -0.92905 -0.00006 0.00000 -0.00167 -0.00167 -0.93073 D5 -3.01194 0.00003 0.00000 0.00095 0.00095 -3.01099 D6 1.20305 0.00004 0.00000 0.00116 0.00116 1.20421 D7 3.07555 0.00000 0.00000 0.00002 0.00002 3.07556 D8 -1.14948 0.00000 0.00000 0.00001 0.00001 -1.14947 D9 0.95574 0.00000 0.00000 0.00001 0.00001 0.95575 D10 0.95527 -0.00000 0.00000 -0.00001 -0.00001 0.95526 D11 3.01343 -0.00000 0.00000 -0.00001 -0.00001 3.01342 D12 -1.16453 -0.00000 0.00000 -0.00002 -0.00002 -1.16455 D13 1.09956 0.00033 0.00000 0.02176 0.02176 1.12132 D14 -3.08333 0.00015 0.00000 0.01866 0.01866 -3.06468 D15 -0.99636 0.00015 0.00000 0.01865 0.01865 -0.97771 D16 -3.09665 0.00016 0.00000 0.01845 0.01846 -3.07820 D17 -0.99636 -0.00001 0.00000 0.01535 0.01535 -0.98101 D18 1.09061 -0.00001 0.00000 0.01534 0.01534 1.10596 D19 -1.07159 0.00017 0.00000 0.01844 0.01844 -1.05314 D20 1.02871 -0.00001 0.00000 0.01534 0.01534 1.04405 D21 3.11568 -0.00001 0.00000 0.01533 0.01533 3.13101 D22 -2.95362 -0.00007 0.00000 -0.00146 -0.00146 -2.95508 D23 1.23773 0.00004 0.00000 0.00094 0.00094 1.23867 D24 -0.86705 0.00004 0.00000 0.00094 0.00094 -0.86612 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.027221 0.001800 NO RMS Displacement 0.009016 0.001200 NO Predicted change in Energy=-9.903647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001294 -0.004138 -0.001020 2 6 0 0.000824 0.003907 1.454962 3 6 0 1.415496 -0.001348 1.995368 4 8 0 2.044462 1.221269 1.591721 5 1 0 2.986872 1.167279 1.777365 6 6 0 -1.335291 0.097597 -0.577014 7 1 0 -1.261187 0.153679 -1.664347 8 1 0 -1.911737 -0.798293 -0.330362 9 1 0 -1.907908 0.971068 -0.223264 10 1 0 0.578018 0.763270 -0.324473 11 1 0 1.391694 -0.074516 3.089116 12 1 0 1.958732 -0.862797 1.591892 13 1 0 -0.509850 -0.896750 1.812807 14 1 0 -0.538199 0.870251 1.877769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456006 0.000000 3 C 2.448033 1.514386 0.000000 4 O 2.867675 2.382672 1.432942 0.000000 5 H 3.669333 3.220848 1.970390 0.962038 0.000000 6 C 1.456594 2.433702 3.767462 4.169985 5.036706 7 H 2.092581 3.368263 4.536759 4.761202 5.560465 8 H 2.094980 2.736567 4.136983 4.839891 5.683516 9 H 2.153043 2.719393 4.112534 4.356374 5.291492 10 H 1.014465 2.018954 2.582183 2.456017 3.222347 11 H 3.390326 2.147354 1.096451 2.085032 2.409842 12 H 2.667652 2.145538 1.095442 2.085829 2.283129 13 H 2.084551 1.095456 2.131205 3.325567 4.060608 14 H 2.140717 1.104474 2.142531 2.622055 3.538988 6 7 8 9 10 6 C 0.000000 7 H 1.091297 0.000000 8 H 1.093501 1.763230 0.000000 9 H 1.102716 1.778509 1.772603 0.000000 10 H 2.041482 2.355746 2.938944 2.496648 0.000000 11 H 4.572371 5.448419 4.809298 4.790875 3.607845 12 H 4.059199 4.690864 4.322009 4.648522 2.867564 13 H 2.716859 3.709246 2.562841 3.096594 2.916691 14 H 2.694125 3.685481 3.089740 2.510100 2.471286 11 12 13 14 11 H 0.000000 12 H 1.784544 0.000000 13 H 2.433291 2.478680 0.000000 14 H 2.466665 3.052843 1.768423 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 7 0 0.911671 -0.270100 -0.392629 2 6 0 0.036015 0.715399 0.225409 3 6 0 -1.396853 0.527557 -0.227324 4 8 0 -1.842819 -0.749776 0.244754 5 1 0 -2.684809 -0.962484 -0.169159 6 6 0 2.287234 -0.197865 0.080947 7 1 0 2.871926 -1.002037 -0.368911 8 1 0 2.734126 0.750336 -0.230419 9 1 0 2.385449 -0.269403 1.176948 10 1 0 0.529006 -1.192490 -0.214015 11 1 0 -2.022133 1.326756 0.188020 12 1 0 -1.444126 0.569435 -1.320944 13 1 0 0.365419 1.716255 -0.074266 14 1 0 0.067618 0.681998 1.328926 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9356852 2.5623116 2.3277970 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2520182983 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 6.12D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385400/Gau-587890.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001160 0.000409 0.000381 Ang= -0.15 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) = -249.781603393 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 7 0.000038117 -0.000044627 -0.000006089 2 6 0.000106685 -0.000252113 0.000060724 3 6 -0.000191001 0.000156800 0.000243126 4 8 0.000020101 0.000009192 -0.000116524 5 1 0.000037170 0.000004260 -0.000006826 6 6 -0.000020737 0.000080433 -0.000051604 7 1 -0.000006727 -0.000001795 -0.000002505 8 1 0.000020482 -0.000007594 0.000014012 9 1 0.000003671 -0.000016173 -0.000015390 10 1 -0.000053044 0.000099868 -0.000078321 11 1 0.000009532 -0.000116943 0.000038852 12 1 -0.000045657 0.000081790 -0.000077145 13 1 -0.000066879 0.000000188 0.000078767 14 1 0.000148289 0.000006714 -0.000081077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252113 RMS 0.000086851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139042 RMS 0.000054674 Search for a local minimum. Step number 2 out of a maximum of 69 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 DE= -9.56D-06 DEPred=-9.90D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 5.0454D-01 1.5952D-01 Trust test= 9.65D-01 RLast= 5.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00446 0.00943 0.00961 0.01256 0.02857 Eigenvalues --- 0.04718 0.05714 0.06059 0.06590 0.07063 Eigenvalues --- 0.07586 0.09181 0.11036 0.11304 0.12710 Eigenvalues --- 0.13572 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.21983 0.22026 0.23408 0.30999 0.33239 Eigenvalues --- 0.33387 0.34086 0.34191 0.34236 0.34411 Eigenvalues --- 0.34663 0.37396 0.37585 0.40604 0.45260 Eigenvalues --- 0.55044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.18712418D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20231 -0.20231 Iteration 1 RMS(Cart)= 0.00156446 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75145 0.00014 -0.00000 0.00036 0.00036 2.75181 R2 2.75256 0.00003 0.00000 0.00007 0.00008 2.75264 R3 1.91706 0.00007 0.00000 0.00015 0.00015 1.91721 R4 2.86177 -0.00013 -0.00000 -0.00041 -0.00041 2.86136 R5 2.07011 0.00006 0.00000 0.00016 0.00016 2.07028 R6 2.08715 -0.00010 -0.00000 -0.00029 -0.00029 2.08686 R7 2.70787 0.00007 -0.00001 0.00017 0.00017 2.70804 R8 2.07199 0.00005 0.00000 0.00013 0.00013 2.07213 R9 2.07008 -0.00006 0.00000 -0.00017 -0.00017 2.06992 R10 1.81799 0.00004 0.00000 0.00006 0.00006 1.81805 R11 2.06225 0.00000 0.00000 0.00000 0.00001 2.06226 R12 2.06642 -0.00000 0.00000 -0.00000 -0.00000 2.06641 R13 2.08383 -0.00002 0.00000 -0.00006 -0.00006 2.08377 A1 1.97837 0.00005 0.00001 0.00013 0.00014 1.97850 A2 1.89002 0.00004 0.00000 0.00024 0.00024 1.89026 A3 1.92205 -0.00009 -0.00000 -0.00091 -0.00091 1.92114 A4 1.93712 0.00007 -0.00001 0.00027 0.00026 1.93737 A5 1.89804 0.00003 -0.00044 0.00120 0.00076 1.89880 A6 1.96755 -0.00005 0.00042 -0.00107 -0.00065 1.96690 A7 1.89237 0.00001 -0.00020 0.00070 0.00050 1.89287 A8 1.89866 -0.00009 0.00022 -0.00126 -0.00105 1.89761 A9 1.86748 0.00003 -0.00001 0.00024 0.00023 1.86771 A10 1.88236 -0.00002 -0.00000 -0.00008 -0.00009 1.88227 A11 1.91338 0.00005 -0.00019 0.00085 0.00065 1.91403 A12 1.91192 -0.00008 0.00020 -0.00119 -0.00099 1.91093 A13 1.92566 0.00008 -0.00042 0.00152 0.00110 1.92676 A14 1.92788 -0.00003 0.00043 -0.00114 -0.00071 1.92717 A15 1.90255 0.00001 -0.00000 0.00003 0.00003 1.90258 A16 1.90470 0.00002 0.00000 0.00012 0.00012 1.90482 A17 1.91283 0.00001 0.00001 0.00009 0.00010 1.91293 A18 1.91386 -0.00004 -0.00000 -0.00029 -0.00030 1.91356 A19 1.98673 0.00002 0.00001 0.00014 0.00015 1.98688 A20 1.87826 0.00001 -0.00000 0.00002 0.00002 1.87828 A21 1.89040 -0.00001 -0.00001 0.00000 -0.00000 1.89039 A22 1.87849 0.00001 -0.00000 0.00003 0.00003 1.87852 D1 -3.06889 0.00006 -0.00034 0.00005 -0.00029 -3.06918 D2 1.13403 -0.00001 0.00019 -0.00173 -0.00154 1.13249 D3 -0.93396 -0.00003 0.00023 -0.00217 -0.00193 -0.93589 D4 -0.93073 0.00001 -0.00034 -0.00085 -0.00119 -0.93191 D5 -3.01099 -0.00006 0.00019 -0.00263 -0.00244 -3.01343 D6 1.20421 -0.00008 0.00023 -0.00306 -0.00283 1.20138 D7 3.07556 0.00002 0.00000 0.00024 0.00025 3.07581 D8 -1.14947 0.00001 0.00000 0.00015 0.00015 -1.14932 D9 0.95575 0.00001 0.00000 0.00008 0.00008 0.95583 D10 0.95526 -0.00000 -0.00000 0.00051 0.00050 0.95577 D11 3.01342 -0.00001 -0.00000 0.00041 0.00041 3.01382 D12 -1.16455 -0.00001 -0.00000 0.00034 0.00033 -1.16422 D13 1.12132 -0.00011 0.00440 -0.00250 0.00190 1.12322 D14 -3.06468 0.00000 0.00377 -0.00022 0.00356 -3.06112 D15 -0.97771 -0.00001 0.00377 -0.00039 0.00339 -0.97433 D16 -3.07820 -0.00003 0.00373 -0.00043 0.00330 -3.07489 D17 -0.98101 0.00008 0.00311 0.00185 0.00496 -0.97605 D18 1.10596 0.00007 0.00310 0.00169 0.00479 1.11075 D19 -1.05314 -0.00004 0.00373 -0.00045 0.00329 -1.04986 D20 1.04405 0.00007 0.00310 0.00184 0.00494 1.04899 D21 3.13101 0.00006 0.00310 0.00167 0.00477 3.13578 D22 -2.95508 0.00008 -0.00030 0.00181 0.00152 -2.95356 D23 1.23867 -0.00001 0.00019 -0.00005 0.00014 1.23881 D24 -0.86612 -0.00005 0.00019 -0.00035 -0.00016 -0.86628 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006224 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-1.093634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001264 -0.004459 -0.001063 2 6 0 0.001013 0.004173 1.455107 3 6 0 1.415399 -0.001439 1.995649 4 8 0 2.044028 1.222011 1.593690 5 1 0 2.986700 1.167678 1.778078 6 6 0 -1.335270 0.097195 -0.577154 7 1 0 -1.261248 0.152571 -1.664532 8 1 0 -1.911622 -0.798574 -0.329856 9 1 0 -1.907880 0.970852 -0.223946 10 1 0 0.577413 0.763266 -0.325148 11 1 0 1.392198 -0.077810 3.089262 12 1 0 1.958458 -0.861567 1.589363 13 1 0 -0.511026 -0.895323 1.814182 14 1 0 -0.536266 0.871903 1.876888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456197 0.000000 3 C 2.448224 1.514168 0.000000 4 O 2.868918 2.382487 1.433031 0.000000 5 H 3.669765 3.220618 1.970573 0.962071 0.000000 6 C 1.456635 2.434007 3.767655 4.171023 5.037110 7 H 2.092689 3.368601 4.537079 4.762832 5.561211 8 H 2.094801 2.736543 4.136722 4.840451 5.683581 9 H 2.153159 2.719846 4.112923 4.357116 5.291857 10 H 1.014545 2.019348 2.583233 2.458322 3.223627 11 H 3.390756 2.147692 1.096522 2.085941 2.410991 12 H 2.665446 2.144556 1.095354 2.085339 2.282702 13 H 2.085332 1.095542 2.131449 3.325662 4.060956 14 H 2.140312 1.104321 2.141455 2.619293 3.536741 6 7 8 9 10 6 C 0.000000 7 H 1.091300 0.000000 8 H 1.093499 1.763242 0.000000 9 H 1.102686 1.778484 1.772597 0.000000 10 H 2.040959 2.355329 2.938480 2.496000 0.000000 11 H 4.572999 5.449074 4.808856 4.792448 3.609637 12 H 4.057298 4.688584 4.320289 4.646980 2.865785 13 H 2.717160 3.709767 2.562797 3.096414 2.917594 14 H 2.694606 3.685742 3.090601 2.510900 2.470030 11 12 13 14 11 H 0.000000 12 H 1.784551 0.000000 13 H 2.432369 2.479927 0.000000 14 H 2.467951 3.051433 1.768519 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 7 0 0.912076 -0.269850 -0.392948 2 6 0 0.035746 0.714911 0.225761 3 6 0 -1.396740 0.527552 -0.227655 4 8 0 -1.843589 -0.749320 0.245103 5 1 0 -2.684804 -0.962663 -0.170135 6 6 0 2.287541 -0.197704 0.081051 7 1 0 2.872697 -1.001126 -0.369552 8 1 0 2.733940 0.751047 -0.229335 9 1 0 2.385671 -0.270296 1.176960 10 1 0 0.530292 -1.192760 -0.214675 11 1 0 -2.022148 1.328098 0.185081 12 1 0 -1.442021 0.567346 -1.321349 13 1 0 0.365274 1.716628 -0.071202 14 1 0 0.065992 0.678688 1.329073 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9398778 2.5612928 2.3273151 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2427411286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 6.12D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385400/Gau-587890.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000121 0.000069 0.000000 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) = -249.781604616 A.U. after 7 cycles NFock= 7 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 7 0.000069564 -0.000028190 -0.000029114 2 6 0.000003828 -0.000056109 0.000041159 3 6 -0.000033372 0.000015013 0.000036593 4 8 -0.000008748 0.000006990 -0.000002306 5 1 0.000001486 -0.000009644 -0.000003252 6 6 -0.000053626 -0.000004888 0.000008342 7 1 0.000009371 -0.000002941 0.000003281 8 1 -0.000007814 0.000001181 -0.000002765 9 1 0.000004664 -0.000001934 -0.000004417 10 1 -0.000016585 0.000032884 0.000019457 11 1 0.000011817 -0.000000693 -0.000017448 12 1 0.000021397 -0.000005429 -0.000011443 13 1 -0.000016246 0.000032933 -0.000023903 14 1 0.000014263 0.000020826 -0.000014185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069564 RMS 0.000023402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041252 RMS 0.000012332 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-06 DEPred=-1.09D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 5.0454D-01 3.9787D-02 Trust test= 1.12D+00 RLast= 1.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00394 0.00935 0.00944 0.01253 0.02825 Eigenvalues --- 0.04646 0.05702 0.06046 0.06352 0.07089 Eigenvalues --- 0.07585 0.09314 0.11059 0.11656 0.12708 Eigenvalues --- 0.13572 0.15993 0.16000 0.16000 0.16214 Eigenvalues --- 0.21973 0.22082 0.23580 0.30991 0.33269 Eigenvalues --- 0.33380 0.34101 0.34191 0.34410 0.34658 Eigenvalues --- 0.34767 0.37241 0.37864 0.40696 0.45235 Eigenvalues --- 0.55047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.11135605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40913 -0.43649 0.02736 Iteration 1 RMS(Cart)= 0.00070373 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75181 0.00000 0.00015 -0.00010 0.00004 2.75186 R2 2.75264 0.00004 0.00003 0.00010 0.00013 2.75278 R3 1.91721 0.00001 0.00006 -0.00003 0.00004 1.91725 R4 2.86136 -0.00001 -0.00017 0.00011 -0.00006 2.86131 R5 2.07028 -0.00003 0.00007 -0.00015 -0.00008 2.07020 R6 2.08686 0.00000 -0.00012 0.00011 -0.00001 2.08686 R7 2.70804 -0.00000 0.00007 -0.00007 0.00000 2.70804 R8 2.07213 -0.00002 0.00005 -0.00010 -0.00005 2.07208 R9 2.06992 0.00002 -0.00007 0.00012 0.00005 2.06997 R10 1.81805 0.00000 0.00003 -0.00002 0.00001 1.81806 R11 2.06226 -0.00000 0.00000 -0.00001 -0.00001 2.06225 R12 2.06641 0.00000 -0.00000 0.00001 0.00001 2.06642 R13 2.08377 -0.00001 -0.00002 0.00000 -0.00002 2.08375 A1 1.97850 -0.00002 0.00006 -0.00022 -0.00017 1.97834 A2 1.89026 -0.00001 0.00010 -0.00038 -0.00028 1.88998 A3 1.92114 0.00001 -0.00037 0.00018 -0.00019 1.92095 A4 1.93737 -0.00000 0.00011 -0.00013 -0.00002 1.93735 A5 1.89880 -0.00001 0.00037 -0.00040 -0.00003 1.89877 A6 1.96690 -0.00001 -0.00032 0.00009 -0.00023 1.96667 A7 1.89287 0.00003 0.00023 0.00015 0.00038 1.89325 A8 1.89761 -0.00000 -0.00046 0.00030 -0.00016 1.89746 A9 1.86771 0.00000 0.00010 -0.00001 0.00009 1.86780 A10 1.88227 -0.00001 -0.00004 -0.00006 -0.00009 1.88218 A11 1.91403 0.00002 0.00029 -0.00006 0.00023 1.91426 A12 1.91093 0.00001 -0.00043 0.00042 -0.00002 1.91091 A13 1.92676 0.00000 0.00051 -0.00045 0.00005 1.92681 A14 1.92717 -0.00001 -0.00035 0.00017 -0.00018 1.92700 A15 1.90258 -0.00001 0.00001 -0.00001 0.00000 1.90259 A16 1.90482 -0.00001 0.00005 -0.00014 -0.00009 1.90473 A17 1.91293 -0.00002 0.00004 -0.00018 -0.00014 1.91279 A18 1.91356 0.00002 -0.00012 0.00023 0.00011 1.91366 A19 1.98688 -0.00000 0.00006 -0.00005 0.00001 1.98689 A20 1.87828 0.00000 0.00001 -0.00001 0.00000 1.87828 A21 1.89039 0.00000 -0.00000 -0.00000 -0.00000 1.89039 A22 1.87852 -0.00000 0.00001 0.00001 0.00002 1.87854 D1 -3.06918 0.00001 -0.00007 -0.00087 -0.00094 -3.07012 D2 1.13249 -0.00002 -0.00066 -0.00072 -0.00138 1.13111 D3 -0.93589 -0.00001 -0.00082 -0.00050 -0.00132 -0.93721 D4 -0.93191 -0.00000 -0.00044 -0.00105 -0.00149 -0.93341 D5 -3.01343 -0.00003 -0.00102 -0.00091 -0.00193 -3.01536 D6 1.20138 -0.00002 -0.00119 -0.00069 -0.00188 1.19950 D7 3.07581 -0.00001 0.00010 -0.00011 -0.00001 3.07580 D8 -1.14932 -0.00001 0.00006 -0.00009 -0.00003 -1.14934 D9 0.95583 -0.00000 0.00003 0.00005 0.00008 0.95591 D10 0.95577 0.00001 0.00021 0.00040 0.00061 0.95637 D11 3.01382 0.00001 0.00017 0.00042 0.00059 3.01441 D12 -1.16422 0.00002 0.00014 0.00056 0.00070 -1.16352 D13 1.12322 -0.00001 0.00018 0.00049 0.00068 1.12390 D14 -3.06112 -0.00001 0.00094 -0.00013 0.00082 -3.06030 D15 -0.97433 0.00000 0.00088 0.00008 0.00095 -0.97337 D16 -3.07489 -0.00001 0.00085 0.00002 0.00087 -3.07403 D17 -0.97605 -0.00001 0.00161 -0.00060 0.00101 -0.97504 D18 1.11075 0.00000 0.00154 -0.00039 0.00115 1.11189 D19 -1.04986 0.00001 0.00084 0.00025 0.00109 -1.04877 D20 1.04899 0.00001 0.00160 -0.00037 0.00123 1.05022 D21 3.13578 0.00002 0.00153 -0.00016 0.00137 3.13715 D22 -2.95356 0.00001 0.00066 -0.00009 0.00057 -2.95298 D23 1.23881 -0.00000 0.00003 0.00029 0.00032 1.23913 D24 -0.86628 0.00001 -0.00009 0.00049 0.00039 -0.86588 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-1.055363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001101 -0.004159 -0.001123 2 6 0 0.001066 0.004590 1.455069 3 6 0 1.415390 -0.001584 1.995685 4 8 0 2.044161 1.222008 1.594377 5 1 0 2.986897 1.167196 1.778315 6 6 0 -1.335278 0.096780 -0.577124 7 1 0 -1.261238 0.152123 -1.664498 8 1 0 -1.911234 -0.799240 -0.329793 9 1 0 -1.908274 0.970201 -0.223995 10 1 0 0.576845 0.764245 -0.324964 11 1 0 1.392363 -0.078690 3.089224 12 1 0 1.958399 -0.861457 1.588720 13 1 0 -0.511768 -0.894406 1.814132 14 1 0 -0.535594 0.872871 1.876495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456220 0.000000 3 C 2.448203 1.514138 0.000000 4 O 2.869181 2.382383 1.433031 0.000000 5 H 3.669687 3.220454 1.970515 0.962075 0.000000 6 C 1.456706 2.433952 3.767651 4.171590 5.037368 7 H 2.092650 3.368512 4.537059 4.763463 5.561474 8 H 2.094943 2.736561 4.136487 4.840766 5.683544 9 H 2.153221 2.719787 4.113161 4.357939 5.292519 10 H 1.014564 2.019187 2.583615 2.458949 3.224051 11 H 3.390802 2.147814 1.096495 2.085959 2.411069 12 H 2.664995 2.144540 1.095382 2.085237 2.282365 13 H 2.085300 1.095500 2.131673 3.325699 4.061052 14 H 2.140167 1.104316 2.141311 2.618515 3.536129 6 7 8 9 10 6 C 0.000000 7 H 1.091295 0.000000 8 H 1.093503 1.763242 0.000000 9 H 1.102674 1.778470 1.772603 0.000000 10 H 2.040909 2.355333 2.938545 2.495683 0.000000 11 H 4.573065 5.449105 4.808598 4.792890 3.610026 12 H 4.056772 4.687945 4.319562 4.646726 2.865970 13 H 2.716381 3.709150 2.562026 3.095311 2.917523 14 H 2.694821 3.685738 3.091286 2.511132 2.468956 11 12 13 14 11 H 0.000000 12 H 1.784554 0.000000 13 H 2.432481 2.480649 0.000000 14 H 2.468440 3.051345 1.768537 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 7 0 0.912072 -0.270187 -0.392792 2 6 0 0.035750 0.714574 0.225981 3 6 0 -1.396610 0.527617 -0.227897 4 8 0 -1.844008 -0.748944 0.245182 5 1 0 -2.684899 -0.962340 -0.170696 6 6 0 2.287700 -0.197449 0.080865 7 1 0 2.872879 -1.000864 -0.369707 8 1 0 2.733824 0.751316 -0.229888 9 1 0 2.386144 -0.269764 1.176752 10 1 0 0.530601 -1.193057 -0.213543 11 1 0 -2.022024 1.328507 0.184091 12 1 0 -1.441412 0.566779 -1.321662 13 1 0 0.365844 1.716282 -0.070228 14 1 0 0.065562 0.677557 1.329274 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9444069 2.5608774 2.3271510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2414190752 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 6.12D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385400/Gau-587890.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000040 0.000015 0.000025 Ang= 0.01 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) = -249.781604748 A.U. after 6 cycles NFock= 6 Conv=0.59D-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 7 0.000034341 -0.000013349 -0.000026499 2 6 -0.000008936 -0.000009831 0.000034087 3 6 -0.000000117 -0.000021658 -0.000005716 4 8 0.000001395 0.000015263 0.000008254 5 1 -0.000001762 -0.000000787 -0.000006640 6 6 -0.000024611 -0.000001246 -0.000005440 7 1 0.000000128 -0.000001884 -0.000001866 8 1 0.000006704 0.000002649 0.000002754 9 1 0.000002776 -0.000000006 0.000000009 10 1 -0.000009130 0.000010895 -0.000000448 11 1 0.000000584 0.000007718 -0.000002266 12 1 0.000001565 -0.000005587 0.000005566 13 1 -0.000003106 0.000011888 -0.000011341 14 1 0.000000168 0.000005934 0.000009547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034341 RMS 0.000011649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031212 RMS 0.000006635 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.32D-07 DEPred=-1.06D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.11D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00375 0.00723 0.00945 0.01244 0.02792 Eigenvalues --- 0.04681 0.05723 0.06055 0.06933 0.07113 Eigenvalues --- 0.07586 0.09270 0.11033 0.11708 0.12593 Eigenvalues --- 0.13565 0.15978 0.16000 0.16015 0.16487 Eigenvalues --- 0.21887 0.22125 0.23525 0.31036 0.33366 Eigenvalues --- 0.33369 0.34104 0.34186 0.34437 0.34506 Eigenvalues --- 0.34672 0.36732 0.38275 0.40849 0.45230 Eigenvalues --- 0.55067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.98169340D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74523 -0.82889 0.06425 0.01940 Iteration 1 RMS(Cart)= 0.00049838 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75186 0.00003 0.00000 0.00014 0.00014 2.75200 R2 2.75278 0.00002 0.00009 -0.00001 0.00008 2.75286 R3 1.91725 0.00000 0.00001 0.00001 0.00002 1.91727 R4 2.86131 0.00000 -0.00001 -0.00001 -0.00002 2.86129 R5 2.07020 -0.00001 -0.00007 0.00002 -0.00006 2.07014 R6 2.08686 0.00001 0.00002 0.00001 0.00003 2.08688 R7 2.70804 0.00001 -0.00001 0.00006 0.00005 2.70808 R8 2.07208 -0.00000 -0.00005 0.00003 -0.00001 2.07206 R9 2.06997 0.00000 0.00005 -0.00004 0.00002 2.06999 R10 1.81806 -0.00000 0.00000 -0.00000 -0.00000 1.81805 R11 2.06225 0.00000 -0.00001 0.00001 0.00001 2.06226 R12 2.06642 -0.00001 0.00001 -0.00003 -0.00002 2.06640 R13 2.08375 -0.00000 -0.00001 0.00000 -0.00001 2.08374 A1 1.97834 -0.00001 -0.00014 0.00003 -0.00011 1.97823 A2 1.88998 0.00001 -0.00023 0.00020 -0.00003 1.88995 A3 1.92095 0.00000 -0.00006 -0.00006 -0.00012 1.92083 A4 1.93735 -0.00001 -0.00003 0.00000 -0.00003 1.93732 A5 1.89877 -0.00000 -0.00004 -0.00003 -0.00007 1.89870 A6 1.96667 0.00001 -0.00016 0.00020 0.00004 1.96670 A7 1.89325 0.00001 0.00026 -0.00012 0.00015 1.89340 A8 1.89746 -0.00000 -0.00005 -0.00002 -0.00007 1.89739 A9 1.86780 -0.00000 0.00005 -0.00005 -0.00000 1.86779 A10 1.88218 -0.00001 -0.00006 -0.00002 -0.00008 1.88210 A11 1.91426 0.00000 0.00014 -0.00008 0.00006 1.91432 A12 1.91091 0.00000 0.00005 -0.00003 0.00003 1.91094 A13 1.92681 -0.00000 -0.00001 -0.00005 -0.00006 1.92676 A14 1.92700 0.00001 -0.00011 0.00017 0.00006 1.92705 A15 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A16 1.90473 0.00000 -0.00008 0.00009 0.00001 1.90474 A17 1.91279 0.00000 -0.00011 0.00012 0.00001 1.91280 A18 1.91366 -0.00001 0.00011 -0.00018 -0.00008 1.91359 A19 1.98689 -0.00000 -0.00000 -0.00000 -0.00001 1.98688 A20 1.87828 0.00000 -0.00000 0.00002 0.00002 1.87830 A21 1.89039 0.00000 0.00000 0.00003 0.00003 1.89042 A22 1.87854 0.00000 0.00001 0.00001 0.00003 1.87857 D1 -3.07012 -0.00000 -0.00064 -0.00021 -0.00086 -3.07098 D2 1.13111 -0.00000 -0.00092 -0.00005 -0.00097 1.13014 D3 -0.93721 -0.00000 -0.00085 -0.00009 -0.00094 -0.93815 D4 -0.93341 -0.00001 -0.00098 -0.00012 -0.00110 -0.93451 D5 -3.01536 -0.00001 -0.00126 0.00004 -0.00122 -3.01658 D6 1.19950 -0.00001 -0.00119 -0.00000 -0.00119 1.19832 D7 3.07580 0.00000 -0.00003 0.00025 0.00022 3.07602 D8 -1.14934 0.00000 -0.00003 0.00024 0.00021 -1.14914 D9 0.95591 -0.00000 0.00006 0.00012 0.00018 0.95609 D10 0.95637 0.00000 0.00041 0.00001 0.00042 0.95679 D11 3.01441 0.00000 0.00040 0.00000 0.00041 3.01482 D12 -1.16352 0.00000 0.00049 -0.00012 0.00038 -1.16314 D13 1.12390 0.00000 -0.00008 0.00018 0.00011 1.12400 D14 -3.06030 -0.00000 -0.00005 0.00007 0.00002 -3.06028 D15 -0.97337 0.00000 0.00006 0.00001 0.00007 -0.97330 D16 -3.07403 0.00000 0.00001 0.00007 0.00009 -3.07394 D17 -0.97504 -0.00001 0.00004 -0.00004 -0.00000 -0.97504 D18 1.11189 -0.00000 0.00016 -0.00010 0.00005 1.11195 D19 -1.04877 0.00000 0.00018 -0.00006 0.00013 -1.04864 D20 1.05022 -0.00000 0.00021 -0.00017 0.00004 1.05026 D21 3.13715 -0.00000 0.00032 -0.00023 0.00009 3.13724 D22 -2.95298 0.00000 0.00033 0.00018 0.00050 -2.95248 D23 1.23913 0.00000 0.00021 0.00031 0.00052 1.23965 D24 -0.86588 0.00000 0.00029 0.00023 0.00052 -0.86536 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.437465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000961 -0.003685 -0.001202 2 6 0 0.001088 0.004913 1.455066 3 6 0 1.415374 -0.001708 1.995752 4 8 0 2.044367 1.221871 1.594661 5 1 0 2.987161 1.166706 1.778182 6 6 0 -1.335254 0.096545 -0.577170 7 1 0 -1.261302 0.151831 -1.664555 8 1 0 -1.910677 -0.799767 -0.329706 9 1 0 -1.908672 0.969688 -0.224057 10 1 0 0.576385 0.765248 -0.324894 11 1 0 1.392330 -0.078937 3.089274 12 1 0 1.958217 -0.861646 1.588680 13 1 0 -0.512125 -0.893919 1.813907 14 1 0 -0.535295 0.873339 1.876580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456295 0.000000 3 C 2.448231 1.514130 0.000000 4 O 2.869169 2.382323 1.433056 0.000000 5 H 3.669454 3.220373 1.970544 0.962073 0.000000 6 C 1.456751 2.433965 3.767696 4.171935 5.037479 7 H 2.092699 3.368568 4.537182 4.763919 5.561641 8 H 2.094918 2.736379 4.136094 4.840722 5.683224 9 H 2.153249 2.719821 4.113446 4.358652 5.293105 10 H 1.014575 2.019241 2.584090 2.459302 3.224274 11 H 3.390865 2.147841 1.096488 2.085934 2.411240 12 H 2.664995 2.144558 1.095390 2.085305 2.282290 13 H 2.085288 1.095470 2.131751 3.325701 4.061091 14 H 2.140269 1.104330 2.141265 2.618322 3.536021 6 7 8 9 10 6 C 0.000000 7 H 1.091299 0.000000 8 H 1.093492 1.763250 0.000000 9 H 1.102668 1.778486 1.772608 0.000000 10 H 2.040875 2.355434 2.938499 2.495490 0.000000 11 H 4.573108 5.449212 4.808210 4.793161 3.610396 12 H 4.056597 4.687854 4.318840 4.646787 2.866707 13 H 2.715844 3.708714 2.561229 3.094620 2.917561 14 H 2.695224 3.686096 3.091709 2.511598 2.468604 11 12 13 14 11 H 0.000000 12 H 1.784557 0.000000 13 H 2.432633 2.480798 0.000000 14 H 2.468439 3.051337 1.768521 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 7 0 0.912018 -0.270598 -0.392504 2 6 0 0.035736 0.714422 0.226089 3 6 0 -1.396559 0.527688 -0.228060 4 8 0 -1.844220 -0.748747 0.245189 5 1 0 -2.684843 -0.962322 -0.171134 6 6 0 2.287827 -0.197238 0.080668 7 1 0 2.873118 -1.000642 -0.369786 8 1 0 2.733471 0.751554 -0.230653 9 1 0 2.386656 -0.269056 1.176548 10 1 0 0.530873 -1.193440 -0.212356 11 1 0 -2.021957 1.328692 0.183711 12 1 0 -1.441156 0.566714 -1.321847 13 1 0 0.366202 1.715992 -0.070058 14 1 0 0.065253 0.677436 1.329405 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9465234 2.5606750 2.3270154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2389055417 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 6.12D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385400/Gau-587890.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000004 0.000007 Ang= 0.01 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) = -249.781604781 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 7 0.000007294 0.000002981 -0.000001239 2 6 -0.000004786 0.000011454 -0.000000130 3 6 0.000006976 -0.000011383 -0.000012278 4 8 0.000001253 0.000002394 0.000008307 5 1 -0.000000453 -0.000001373 -0.000004579 6 6 -0.000007005 -0.000003221 0.000002617 7 1 0.000000896 -0.000000373 0.000000826 8 1 -0.000000113 0.000000041 0.000000257 9 1 0.000000308 -0.000000059 -0.000001800 10 1 0.000000113 -0.000002260 0.000004502 11 1 -0.000002468 0.000004289 0.000003060 12 1 -0.000000275 0.000004073 0.000004476 13 1 -0.000000411 -0.000003257 -0.000004340 14 1 -0.000001328 -0.000003307 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012278 RMS 0.000004514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005435 RMS 0.000002308 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.29D-08 DEPred=-2.44D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.87D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00370 0.00527 0.00951 0.01239 0.02877 Eigenvalues --- 0.04789 0.05724 0.06058 0.06865 0.07122 Eigenvalues --- 0.07585 0.09240 0.11050 0.11833 0.12515 Eigenvalues --- 0.13615 0.15965 0.16000 0.16022 0.16638 Eigenvalues --- 0.22032 0.22125 0.23270 0.31086 0.33307 Eigenvalues --- 0.33365 0.34081 0.34114 0.34426 0.34673 Eigenvalues --- 0.34942 0.36528 0.38840 0.41026 0.45308 Eigenvalues --- 0.55048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.88496403D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.49177 -0.64316 0.15139 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017184 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 -0.00001 0.00006 -0.00006 0.00000 2.75200 R2 2.75286 0.00000 0.00002 0.00001 0.00003 2.75289 R3 1.91727 -0.00000 0.00000 -0.00001 -0.00001 1.91726 R4 2.86129 0.00000 0.00000 0.00001 0.00001 2.86131 R5 2.07014 0.00000 -0.00002 0.00002 -0.00000 2.07014 R6 2.08688 -0.00000 0.00001 -0.00002 -0.00001 2.08687 R7 2.70808 -0.00000 0.00002 -0.00002 0.00001 2.70809 R8 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 R9 2.06999 -0.00000 -0.00000 -0.00002 -0.00002 2.06997 R10 1.81805 -0.00000 -0.00000 0.00000 -0.00000 1.81805 R11 2.06226 -0.00000 0.00000 -0.00001 -0.00000 2.06225 R12 2.06640 0.00000 -0.00001 0.00001 -0.00000 2.06640 R13 2.08374 -0.00000 -0.00000 -0.00000 -0.00000 2.08374 A1 1.97823 -0.00000 -0.00003 -0.00001 -0.00003 1.97819 A2 1.88995 -0.00000 0.00003 -0.00004 -0.00001 1.88994 A3 1.92083 0.00000 -0.00003 0.00007 0.00004 1.92087 A4 1.93732 -0.00000 -0.00001 0.00001 -0.00001 1.93732 A5 1.89870 -0.00000 -0.00003 -0.00004 -0.00007 1.89863 A6 1.96670 0.00000 0.00005 -0.00003 0.00003 1.96673 A7 1.89340 0.00000 0.00001 -0.00000 0.00001 1.89341 A8 1.89739 0.00000 -0.00001 0.00004 0.00003 1.89742 A9 1.86779 -0.00000 -0.00002 0.00002 0.00001 1.86780 A10 1.88210 0.00000 -0.00003 0.00004 0.00001 1.88211 A11 1.91432 -0.00000 -0.00001 -0.00001 -0.00001 1.91430 A12 1.91094 0.00000 0.00002 0.00001 0.00003 1.91097 A13 1.92676 -0.00000 -0.00004 0.00000 -0.00003 1.92672 A14 1.92705 -0.00000 0.00005 -0.00005 0.00000 1.92705 A15 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A16 1.90474 0.00000 0.00002 -0.00002 0.00000 1.90475 A17 1.91280 -0.00000 0.00003 -0.00004 -0.00002 1.91279 A18 1.91359 0.00000 -0.00005 0.00005 -0.00000 1.91358 A19 1.98688 0.00000 -0.00001 0.00002 0.00001 1.98689 A20 1.87830 0.00000 0.00001 -0.00001 0.00001 1.87830 A21 1.89042 -0.00000 0.00001 -0.00002 -0.00000 1.89042 A22 1.87857 -0.00000 0.00001 -0.00000 0.00001 1.87858 D1 -3.07098 -0.00000 -0.00028 0.00000 -0.00028 -3.07125 D2 1.13014 -0.00000 -0.00027 0.00003 -0.00024 1.12989 D3 -0.93815 -0.00000 -0.00026 0.00004 -0.00022 -0.93837 D4 -0.93451 -0.00000 -0.00032 0.00006 -0.00026 -0.93477 D5 -3.01658 0.00000 -0.00031 0.00008 -0.00022 -3.01680 D6 1.19832 0.00000 -0.00030 0.00010 -0.00020 1.19811 D7 3.07602 0.00000 0.00011 0.00004 0.00015 3.07617 D8 -1.14914 -0.00000 0.00011 0.00004 0.00015 -1.14899 D9 0.95609 0.00000 0.00008 0.00009 0.00016 0.95625 D10 0.95679 0.00000 0.00011 0.00005 0.00016 0.95695 D11 3.01482 0.00000 0.00011 0.00004 0.00015 3.01497 D12 -1.16314 0.00000 0.00008 0.00009 0.00017 -1.16297 D13 1.12400 0.00000 -0.00005 -0.00002 -0.00007 1.12393 D14 -3.06028 0.00000 -0.00012 0.00001 -0.00011 -3.06039 D15 -0.97330 0.00000 -0.00011 0.00002 -0.00009 -0.97339 D16 -3.07394 -0.00000 -0.00009 -0.00006 -0.00015 -3.07409 D17 -0.97504 -0.00000 -0.00015 -0.00004 -0.00019 -0.97523 D18 1.11195 -0.00000 -0.00015 -0.00002 -0.00017 1.11178 D19 -1.04864 0.00000 -0.00010 -0.00001 -0.00012 -1.04876 D20 1.05026 -0.00000 -0.00017 0.00001 -0.00016 1.05010 D21 3.13724 -0.00000 -0.00016 0.00002 -0.00014 3.13710 D22 -2.95248 0.00000 0.00016 0.00019 0.00035 -2.95213 D23 1.23965 0.00000 0.00021 0.00017 0.00038 1.24003 D24 -0.86536 0.00000 0.00020 0.00020 0.00039 -0.86497 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.390916D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4568 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0146 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1043 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4331 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9621 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3442 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.2861 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.0554 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.0004 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.7875 -DE/DX = 0.0 ! ! A6 A(1,2,14) 112.6838 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.4836 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.7124 -DE/DX = 0.0 ! ! A9 A(13,2,14) 107.0166 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.8361 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6824 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.4886 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.395 -DE/DX = 0.0 ! ! A14 A(4,3,12) 110.4121 -DE/DX = 0.0 ! ! A15 A(11,3,12) 109.0104 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1337 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5955 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.6405 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8398 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6186 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3131 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.9541 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 64.752 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -53.7522 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -53.5435 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) -172.8374 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 68.6584 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 176.2429 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.8407 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.78 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.82 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.7364 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.643 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 64.4005 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -175.3414 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) -55.7661 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -176.1237 -DE/DX = 0.0 ! ! D17 D(13,2,3,11) -55.8655 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 63.7098 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) -60.0826 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) 60.1755 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 179.7508 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -169.1647 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) 71.0268 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) -49.5816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000961 -0.003685 -0.001202 2 6 0 0.001088 0.004913 1.455066 3 6 0 1.415374 -0.001708 1.995752 4 8 0 2.044367 1.221871 1.594661 5 1 0 2.987161 1.166706 1.778182 6 6 0 -1.335254 0.096545 -0.577170 7 1 0 -1.261302 0.151831 -1.664555 8 1 0 -1.910677 -0.799767 -0.329706 9 1 0 -1.908672 0.969688 -0.224057 10 1 0 0.576385 0.765248 -0.324894 11 1 0 1.392330 -0.078937 3.089274 12 1 0 1.958217 -0.861646 1.588680 13 1 0 -0.512125 -0.893919 1.813907 14 1 0 -0.535295 0.873339 1.876580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456295 0.000000 3 C 2.448231 1.514130 0.000000 4 O 2.869169 2.382323 1.433056 0.000000 5 H 3.669454 3.220373 1.970544 0.962073 0.000000 6 C 1.456751 2.433965 3.767696 4.171935 5.037479 7 H 2.092699 3.368568 4.537182 4.763919 5.561641 8 H 2.094918 2.736379 4.136094 4.840722 5.683224 9 H 2.153249 2.719821 4.113446 4.358652 5.293105 10 H 1.014575 2.019241 2.584090 2.459302 3.224274 11 H 3.390865 2.147841 1.096488 2.085934 2.411240 12 H 2.664995 2.144558 1.095390 2.085305 2.282290 13 H 2.085288 1.095470 2.131751 3.325701 4.061091 14 H 2.140269 1.104330 2.141265 2.618322 3.536021 6 7 8 9 10 6 C 0.000000 7 H 1.091299 0.000000 8 H 1.093492 1.763250 0.000000 9 H 1.102668 1.778486 1.772608 0.000000 10 H 2.040875 2.355434 2.938499 2.495490 0.000000 11 H 4.573108 5.449212 4.808210 4.793161 3.610396 12 H 4.056597 4.687854 4.318840 4.646787 2.866707 13 H 2.715844 3.708714 2.561229 3.094620 2.917561 14 H 2.695224 3.686096 3.091709 2.511598 2.468604 11 12 13 14 11 H 0.000000 12 H 1.784557 0.000000 13 H 2.432633 2.480798 0.000000 14 H 2.468439 3.051337 1.768521 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 7 0 0.912018 -0.270598 -0.392504 2 6 0 0.035736 0.714422 0.226089 3 6 0 -1.396559 0.527688 -0.228060 4 8 0 -1.844220 -0.748747 0.245189 5 1 0 -2.684843 -0.962322 -0.171134 6 6 0 2.287827 -0.197238 0.080668 7 1 0 2.873118 -1.000642 -0.369786 8 1 0 2.733471 0.751554 -0.230653 9 1 0 2.386656 -0.269056 1.176548 10 1 0 0.530873 -1.193440 -0.212356 11 1 0 -2.021957 1.328692 0.183711 12 1 0 -1.441156 0.566714 -1.321847 13 1 0 0.366202 1.715992 -0.070058 14 1 0 0.065253 0.677436 1.329405 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9465234 2.5606750 2.3270154 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12959 -14.29291 -10.21849 -10.19102 -10.18229 Alpha occ. eigenvalues -- -1.02821 -0.90100 -0.74612 -0.65748 -0.60379 Alpha occ. eigenvalues -- -0.52998 -0.48364 -0.47176 -0.43929 -0.41026 Alpha occ. eigenvalues -- -0.38847 -0.38074 -0.36563 -0.33843 -0.28618 Alpha occ. eigenvalues -- -0.22622 Alpha virt. eigenvalues -- -0.00227 0.01483 0.02168 0.03571 0.04416 Alpha virt. eigenvalues -- 0.05239 0.06156 0.07510 0.08478 0.09279 Alpha virt. eigenvalues -- 0.10908 0.13325 0.14277 0.15154 0.16521 Alpha virt. eigenvalues -- 0.17035 0.17106 0.18869 0.20076 0.20738 Alpha virt. eigenvalues -- 0.21032 0.22152 0.22963 0.23547 0.23944 Alpha virt. eigenvalues -- 0.24974 0.25939 0.26784 0.26928 0.28646 Alpha virt. eigenvalues -- 0.30440 0.32518 0.35117 0.41584 0.43026 Alpha virt. eigenvalues -- 0.44738 0.47488 0.48189 0.51013 0.52038 Alpha virt. eigenvalues -- 0.53067 0.55507 0.57193 0.59378 0.61391 Alpha virt. eigenvalues -- 0.63535 0.64620 0.65786 0.66734 0.67300 Alpha virt. eigenvalues -- 0.70051 0.71885 0.73602 0.74920 0.77207 Alpha virt. eigenvalues -- 0.78934 0.84041 0.89188 0.91169 0.94153 Alpha virt. eigenvalues -- 0.97258 0.99780 1.01988 1.04254 1.05537 Alpha virt. eigenvalues -- 1.07140 1.09445 1.10839 1.13673 1.22388 Alpha virt. eigenvalues -- 1.23394 1.24474 1.29572 1.31959 1.33721 Alpha virt. eigenvalues -- 1.34270 1.35596 1.38866 1.43714 1.47402 Alpha virt. eigenvalues -- 1.49937 1.53909 1.57626 1.59073 1.67886 Alpha virt. eigenvalues -- 1.70531 1.76072 1.77901 1.80386 1.82779 Alpha virt. eigenvalues -- 1.83980 1.89638 1.94965 1.98455 2.00570 Alpha virt. eigenvalues -- 2.04309 2.07053 2.10915 2.16272 2.20299 Alpha virt. eigenvalues -- 2.23705 2.23847 2.26176 2.28119 2.30630 Alpha virt. eigenvalues -- 2.33616 2.35016 2.38328 2.43278 2.47485 Alpha virt. eigenvalues -- 2.49568 2.53030 2.62193 2.65762 2.67213 Alpha virt. eigenvalues -- 2.69519 2.72629 2.74660 2.77295 2.83801 Alpha virt. eigenvalues -- 2.86248 2.91845 2.96949 3.13034 3.19427 Alpha virt. eigenvalues -- 3.28739 3.29030 3.30634 3.34837 3.36609 Alpha virt. eigenvalues -- 3.40301 3.43122 3.47192 3.49429 3.50505 Alpha virt. eigenvalues -- 3.54391 3.59194 3.60697 3.62767 3.68443 Alpha virt. eigenvalues -- 3.81491 3.91943 4.16794 4.18952 4.20900 Alpha virt. eigenvalues -- 4.24919 4.25868 4.48468 4.92524 5.00245 Alpha virt. eigenvalues -- 5.02784 5.12122 5.19209 5.23571 5.34240 Alpha virt. eigenvalues -- 5.37003 5.43277 5.79145 6.88522 6.97967 Alpha virt. eigenvalues -- 7.03132 7.16337 7.32247 23.90973 23.94222 Alpha virt. eigenvalues -- 24.07203 35.60620 49.94693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.638486 0.328693 -0.055084 -0.001130 0.001208 0.297755 2 C 0.328693 5.076097 0.191603 -0.108958 0.017629 -0.130886 3 C -0.055084 0.191603 5.009333 0.241950 -0.016011 -0.006285 4 O -0.001130 -0.108958 0.241950 8.162805 0.250084 -0.000970 5 H 0.001208 0.017629 -0.016011 0.250084 0.495620 0.000244 6 C 0.297755 -0.130886 -0.006285 -0.000970 0.000244 4.843384 7 H -0.034876 0.010840 0.001308 0.000066 -0.000003 0.405373 8 H -0.042326 -0.010627 0.001458 -0.000237 0.000005 0.422445 9 H -0.079907 0.003682 -0.005026 0.000186 -0.000037 0.422002 10 H 0.376073 -0.036284 -0.012973 -0.000410 -0.001436 -0.031144 11 H 0.009424 -0.071725 0.444130 -0.046787 -0.003362 0.000739 12 H -0.006174 -0.057504 0.446537 -0.044965 -0.009597 0.000036 13 H -0.046655 0.412034 -0.031596 0.007847 -0.000587 -0.000510 14 H -0.091427 0.440293 -0.053956 -0.003741 -0.000380 0.003997 7 8 9 10 11 12 1 N -0.034876 -0.042326 -0.079907 0.376073 0.009424 -0.006174 2 C 0.010840 -0.010627 0.003682 -0.036284 -0.071725 -0.057504 3 C 0.001308 0.001458 -0.005026 -0.012973 0.444130 0.446537 4 O 0.000066 -0.000237 0.000186 -0.000410 -0.046787 -0.044965 5 H -0.000003 0.000005 -0.000037 -0.001436 -0.003362 -0.009597 6 C 0.405373 0.422445 0.422002 -0.031144 0.000739 0.000036 7 H 0.574420 -0.024470 -0.036105 -0.007379 0.000014 0.000009 8 H -0.024470 0.587771 -0.051058 0.007129 -0.000067 -0.000006 9 H -0.036105 -0.051058 0.640303 -0.002476 0.000067 0.000100 10 H -0.007379 0.007129 -0.002476 0.486708 -0.000711 0.002886 11 H 0.000014 -0.000067 0.000067 -0.000711 0.630028 -0.055796 12 H 0.000009 -0.000006 0.000100 0.002886 -0.055796 0.608124 13 H 0.000077 0.006701 -0.003967 0.008016 -0.003311 -0.004789 14 H -0.000352 -0.003647 0.019020 -0.001670 -0.004303 0.009501 13 14 1 N -0.046655 -0.091427 2 C 0.412034 0.440293 3 C -0.031596 -0.053956 4 O 0.007847 -0.003741 5 H -0.000587 -0.000380 6 C -0.000510 0.003997 7 H 0.000077 -0.000352 8 H 0.006701 -0.003647 9 H -0.003967 0.019020 10 H 0.008016 -0.001670 11 H -0.003311 -0.004303 12 H -0.004789 0.009501 13 H 0.612723 -0.054347 14 H -0.054347 0.647939 Mulliken charges: 1 1 N -0.294060 2 C -0.064886 3 C -0.155387 4 O -0.455740 5 H 0.266622 6 C -0.226179 7 H 0.111077 8 H 0.106931 9 H 0.093216 10 H 0.213672 11 H 0.101659 12 H 0.111637 13 H 0.098365 14 H 0.093073 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.080388 2 C 0.126552 3 C 0.057908 4 O -0.189118 6 C 0.085045 Electronic spatial extent (au): = 564.0195 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8993 Y= 0.5777 Z= -0.1522 Tot= 1.0797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4289 YY= -31.5907 ZZ= -35.6822 XY= -0.3920 XZ= 3.3147 YZ= 0.6748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1384 YY= -0.0235 ZZ= -4.1149 XY= -0.3920 XZ= 3.3147 YZ= 0.6748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8629 YYY= -4.6036 ZZZ= 1.6368 XYY= -2.0300 XXY= -5.9997 XXZ= -6.5813 XZZ= -3.8790 YZZ= -0.4083 YYZ= -1.6706 XYZ= -2.4259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -486.9833 YYYY= -119.0165 ZZZZ= -76.9934 XXXY= 22.9651 XXXZ= 7.7979 YYYX= 5.7994 YYYZ= 0.2965 ZZZX= 3.4917 ZZZY= -1.2655 XXYY= -102.9559 XXZZ= -109.6204 YYZZ= -34.2313 XXYZ= 6.0880 YYXZ= -1.1913 ZZXY= 0.8526 N-N= 1.912389055417D+02 E-N=-9.657647715011D+02 KE= 2.487422578549D+02 B after Tr= -0.002221 -0.002631 -0.002450 Rot= 0.999999 0.000914 -0.000495 0.001020 Ang= 0.17 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 H,3,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,2,B13,1,A12,6,D11,0 Variables: B1=1.45629497 B2=1.51413028 B3=1.43305647 B4=0.96207308 B5=1.45675055 B6=1.09129867 B7=1.09349238 B8=1.10266805 B9=1.01457476 B10=1.09648763 B11=1.09539042 B12=1.09546951 B13=1.10433 A1=111.00043916 A2=107.83613256 A3=109.13373848 A4=113.34415221 A5=109.59554312 A6=109.64048831 A7=113.8398148 A8=108.28605161 A9=110.39498921 A10=110.41209234 A11=108.78750882 A12=112.68377244 D1=64.40048847 D2=-169.1646574 D3=-175.95408756 D4=176.24288771 D5=-65.84071969 D6=54.77995124 D7=-53.54349117 D8=71.02678765 D9=-49.58162821 D10=64.75203859 D11=-53.75217473 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\03-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H9ON 2-methylaminoethanol \\0,1\N,-0.0009607105,-0.0036846144,-0.0012021289\C,0.0010875476,0.004 9128394,1.4550660196\C,1.4153735222,-0.0017077819,1.9957524883\O,2.044 3666926,1.2218707415,1.5946614244\H,2.987161218,1.1667057727,1.7781823 375\C,-1.3352536127,0.0965445958,-0.5771697719\H,-1.2613023562,0.15183 13532,-1.6645553402\H,-1.9106774525,-0.7997672172,-0.3297063856\H,-1.9 086720428,0.9696879437,-0.2240567157\H,0.5763847935,0.7652482312,-0.32 48939358\H,1.3923295852,-0.078937147,3.0892741931\H,1.9582167399,-0.86 16457089,1.5886798024\H,-0.5121251286,-0.8939193748,1.8139069941\H,-0. 535295101,0.8733390324,1.8765803707\\Version=ES64L-G16RevC.01\State=1- A\HF=-249.7816048\RMSD=2.962e-09\RMSF=4.514e-06\Dipole=0.2163101,-0.13 00212,0.3416795\Quadrupole=3.0474944,-2.8851939,-0.1623006,0.0424572,1 .8010156,-1.9387215\PG=C01 [X(C3H9N1O1)]\\@ The archive entry for this job was punched. Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 4 minutes 54.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 56.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 17:51:38 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385400/Gau-587890.chk" --------------------------- C3H9ON 2-methylaminoethanol --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0009607105,-0.0036846144,-0.0012021289 C,0,0.0010875476,0.0049128394,1.4550660196 C,0,1.4153735222,-0.0017077819,1.9957524883 O,0,2.0443666926,1.2218707415,1.5946614244 H,0,2.987161218,1.1667057727,1.7781823375 C,0,-1.3352536127,0.0965445958,-0.5771697719 H,0,-1.2613023562,0.1518313532,-1.6645553402 H,0,-1.9106774525,-0.7997672172,-0.3297063856 H,0,-1.9086720428,0.9696879437,-0.2240567157 H,0,0.5763847935,0.7652482312,-0.3248939358 H,0,1.3923295852,-0.078937147,3.0892741931 H,0,1.9582167399,-0.8616457089,1.5886798024 H,0,-0.5121251286,-0.8939193748,1.8139069941 H,0,-0.535295101,0.8733390324,1.8765803707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4568 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0146 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5141 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1043 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4331 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0965 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0954 calculate D2E/DX2 analytically ! ! R10 R(4,5) 0.9621 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3442 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.2861 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 110.0554 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.0004 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 108.7875 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 112.6838 calculate D2E/DX2 analytically ! ! A7 A(3,2,13) 108.4836 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 108.7124 calculate D2E/DX2 analytically ! ! A9 A(13,2,14) 107.0166 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.8361 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 109.6824 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 109.4886 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 110.395 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 110.4121 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 109.0104 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.1337 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 109.5955 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 109.6405 calculate D2E/DX2 analytically ! ! A19 A(1,6,9) 113.8398 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 107.6186 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 108.3131 calculate D2E/DX2 analytically ! ! A22 A(8,6,9) 107.634 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -175.9541 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 64.752 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -53.7522 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -53.5435 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,13) -172.8374 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,14) 68.6584 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 176.2429 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -65.8407 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) 54.78 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) 54.82 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,8) 172.7364 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,9) -66.643 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 64.4005 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) -175.3414 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) -55.7661 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) -176.1237 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,11) -55.8655 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) 63.7098 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,4) -60.0826 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,11) 60.1755 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,12) 179.7508 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -169.1647 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,5) 71.0268 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,5) -49.5816 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 7 0 -0.000961 -0.003685 -0.001202 2 6 0 0.001088 0.004913 1.455066 3 6 0 1.415374 -0.001708 1.995752 4 8 0 2.044367 1.221871 1.594661 5 1 0 2.987161 1.166706 1.778182 6 6 0 -1.335254 0.096545 -0.577170 7 1 0 -1.261302 0.151831 -1.664555 8 1 0 -1.910677 -0.799767 -0.329706 9 1 0 -1.908672 0.969688 -0.224057 10 1 0 0.576385 0.765248 -0.324894 11 1 0 1.392330 -0.078937 3.089274 12 1 0 1.958217 -0.861646 1.588680 13 1 0 -0.512125 -0.893919 1.813907 14 1 0 -0.535295 0.873339 1.876580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456295 0.000000 3 C 2.448231 1.514130 0.000000 4 O 2.869169 2.382323 1.433056 0.000000 5 H 3.669454 3.220373 1.970544 0.962073 0.000000 6 C 1.456751 2.433965 3.767696 4.171935 5.037479 7 H 2.092699 3.368568 4.537182 4.763919 5.561641 8 H 2.094918 2.736379 4.136094 4.840722 5.683224 9 H 2.153249 2.719821 4.113446 4.358652 5.293105 10 H 1.014575 2.019241 2.584090 2.459302 3.224274 11 H 3.390865 2.147841 1.096488 2.085934 2.411240 12 H 2.664995 2.144558 1.095390 2.085305 2.282290 13 H 2.085288 1.095470 2.131751 3.325701 4.061091 14 H 2.140269 1.104330 2.141265 2.618322 3.536021 6 7 8 9 10 6 C 0.000000 7 H 1.091299 0.000000 8 H 1.093492 1.763250 0.000000 9 H 1.102668 1.778486 1.772608 0.000000 10 H 2.040875 2.355434 2.938499 2.495490 0.000000 11 H 4.573108 5.449212 4.808210 4.793161 3.610396 12 H 4.056597 4.687854 4.318840 4.646787 2.866707 13 H 2.715844 3.708714 2.561229 3.094620 2.917561 14 H 2.695224 3.686096 3.091709 2.511598 2.468604 11 12 13 14 11 H 0.000000 12 H 1.784557 0.000000 13 H 2.432633 2.480798 0.000000 14 H 2.468439 3.051337 1.768521 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 7 0 0.912018 -0.270598 -0.392504 2 6 0 0.035736 0.714422 0.226089 3 6 0 -1.396559 0.527688 -0.228060 4 8 0 -1.844220 -0.748747 0.245189 5 1 0 -2.684843 -0.962322 -0.171134 6 6 0 2.287827 -0.197238 0.080668 7 1 0 2.873118 -1.000642 -0.369786 8 1 0 2.733471 0.751554 -0.230653 9 1 0 2.386656 -0.269056 1.176548 10 1 0 0.530873 -1.193440 -0.212356 11 1 0 -2.021957 1.328692 0.183711 12 1 0 -1.441156 0.566714 -1.321847 13 1 0 0.366202 1.715992 -0.070058 14 1 0 0.065253 0.677436 1.329405 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9465234 2.5606750 2.3270154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.2389055417 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 6.12D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385400/Gau-587890.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) = -249.781604781 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.35623670D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.84D-15 2.22D-09 XBig12= 3.32D+01 1.97D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.84D-15 2.22D-09 XBig12= 3.31D+00 4.86D-01. 42 vectors produced by pass 2 Test12= 7.84D-15 2.22D-09 XBig12= 4.99D-02 4.93D-02. 42 vectors produced by pass 3 Test12= 7.84D-15 2.22D-09 XBig12= 1.75D-04 2.06D-03. 42 vectors produced by pass 4 Test12= 7.84D-15 2.22D-09 XBig12= 2.51D-07 8.18D-05. 23 vectors produced by pass 5 Test12= 7.84D-15 2.22D-09 XBig12= 2.38D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 7.84D-15 2.22D-09 XBig12= 1.57D-13 4.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 53.53 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12959 -14.29291 -10.21849 -10.19102 -10.18229 Alpha occ. eigenvalues -- -1.02821 -0.90100 -0.74612 -0.65748 -0.60379 Alpha occ. eigenvalues -- -0.52998 -0.48364 -0.47176 -0.43929 -0.41026 Alpha occ. eigenvalues -- -0.38847 -0.38074 -0.36563 -0.33843 -0.28618 Alpha occ. eigenvalues -- -0.22622 Alpha virt. eigenvalues -- -0.00227 0.01483 0.02168 0.03571 0.04416 Alpha virt. eigenvalues -- 0.05239 0.06156 0.07510 0.08478 0.09279 Alpha virt. eigenvalues -- 0.10908 0.13325 0.14277 0.15154 0.16521 Alpha virt. eigenvalues -- 0.17035 0.17106 0.18869 0.20076 0.20738 Alpha virt. eigenvalues -- 0.21032 0.22152 0.22963 0.23547 0.23944 Alpha virt. eigenvalues -- 0.24974 0.25939 0.26784 0.26928 0.28646 Alpha virt. eigenvalues -- 0.30440 0.32518 0.35117 0.41584 0.43026 Alpha virt. eigenvalues -- 0.44738 0.47488 0.48189 0.51013 0.52038 Alpha virt. eigenvalues -- 0.53067 0.55507 0.57193 0.59378 0.61391 Alpha virt. eigenvalues -- 0.63535 0.64620 0.65786 0.66734 0.67300 Alpha virt. eigenvalues -- 0.70051 0.71885 0.73602 0.74920 0.77207 Alpha virt. eigenvalues -- 0.78934 0.84041 0.89188 0.91169 0.94153 Alpha virt. eigenvalues -- 0.97258 0.99780 1.01988 1.04254 1.05537 Alpha virt. eigenvalues -- 1.07140 1.09445 1.10839 1.13673 1.22388 Alpha virt. eigenvalues -- 1.23394 1.24474 1.29572 1.31959 1.33721 Alpha virt. eigenvalues -- 1.34270 1.35596 1.38866 1.43714 1.47402 Alpha virt. eigenvalues -- 1.49937 1.53909 1.57626 1.59073 1.67886 Alpha virt. eigenvalues -- 1.70531 1.76072 1.77901 1.80386 1.82779 Alpha virt. eigenvalues -- 1.83980 1.89638 1.94965 1.98455 2.00570 Alpha virt. eigenvalues -- 2.04309 2.07053 2.10915 2.16272 2.20299 Alpha virt. eigenvalues -- 2.23705 2.23847 2.26176 2.28119 2.30630 Alpha virt. eigenvalues -- 2.33616 2.35016 2.38328 2.43278 2.47485 Alpha virt. eigenvalues -- 2.49568 2.53030 2.62193 2.65762 2.67213 Alpha virt. eigenvalues -- 2.69519 2.72629 2.74660 2.77295 2.83801 Alpha virt. eigenvalues -- 2.86248 2.91845 2.96949 3.13034 3.19427 Alpha virt. eigenvalues -- 3.28739 3.29030 3.30634 3.34837 3.36609 Alpha virt. eigenvalues -- 3.40301 3.43122 3.47192 3.49429 3.50505 Alpha virt. eigenvalues -- 3.54391 3.59194 3.60697 3.62767 3.68443 Alpha virt. eigenvalues -- 3.81491 3.91943 4.16794 4.18952 4.20900 Alpha virt. eigenvalues -- 4.24919 4.25868 4.48468 4.92524 5.00245 Alpha virt. eigenvalues -- 5.02784 5.12122 5.19209 5.23571 5.34240 Alpha virt. eigenvalues -- 5.37003 5.43277 5.79145 6.88522 6.97967 Alpha virt. eigenvalues -- 7.03132 7.16337 7.32247 23.90973 23.94222 Alpha virt. eigenvalues -- 24.07203 35.60620 49.94693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.638486 0.328693 -0.055085 -0.001130 0.001208 0.297755 2 C 0.328693 5.076097 0.191603 -0.108958 0.017629 -0.130886 3 C -0.055085 0.191603 5.009334 0.241950 -0.016011 -0.006285 4 O -0.001130 -0.108958 0.241950 8.162805 0.250084 -0.000970 5 H 0.001208 0.017629 -0.016011 0.250084 0.495620 0.000244 6 C 0.297755 -0.130886 -0.006285 -0.000970 0.000244 4.843384 7 H -0.034876 0.010840 0.001308 0.000066 -0.000003 0.405373 8 H -0.042326 -0.010627 0.001458 -0.000237 0.000005 0.422445 9 H -0.079907 0.003682 -0.005026 0.000186 -0.000037 0.422002 10 H 0.376073 -0.036284 -0.012973 -0.000410 -0.001436 -0.031144 11 H 0.009424 -0.071725 0.444130 -0.046787 -0.003362 0.000739 12 H -0.006174 -0.057504 0.446537 -0.044965 -0.009597 0.000036 13 H -0.046655 0.412034 -0.031596 0.007847 -0.000587 -0.000510 14 H -0.091427 0.440293 -0.053956 -0.003741 -0.000380 0.003997 7 8 9 10 11 12 1 N -0.034876 -0.042326 -0.079907 0.376073 0.009424 -0.006174 2 C 0.010840 -0.010627 0.003682 -0.036284 -0.071725 -0.057504 3 C 0.001308 0.001458 -0.005026 -0.012973 0.444130 0.446537 4 O 0.000066 -0.000237 0.000186 -0.000410 -0.046787 -0.044965 5 H -0.000003 0.000005 -0.000037 -0.001436 -0.003362 -0.009597 6 C 0.405373 0.422445 0.422002 -0.031144 0.000739 0.000036 7 H 0.574420 -0.024470 -0.036105 -0.007379 0.000014 0.000009 8 H -0.024470 0.587771 -0.051058 0.007129 -0.000067 -0.000006 9 H -0.036105 -0.051058 0.640303 -0.002476 0.000067 0.000100 10 H -0.007379 0.007129 -0.002476 0.486708 -0.000711 0.002886 11 H 0.000014 -0.000067 0.000067 -0.000711 0.630029 -0.055796 12 H 0.000009 -0.000006 0.000100 0.002886 -0.055796 0.608124 13 H 0.000077 0.006701 -0.003967 0.008016 -0.003311 -0.004789 14 H -0.000352 -0.003647 0.019020 -0.001670 -0.004303 0.009501 13 14 1 N -0.046655 -0.091427 2 C 0.412034 0.440293 3 C -0.031596 -0.053956 4 O 0.007847 -0.003741 5 H -0.000587 -0.000380 6 C -0.000510 0.003997 7 H 0.000077 -0.000352 8 H 0.006701 -0.003647 9 H -0.003967 0.019020 10 H 0.008016 -0.001670 11 H -0.003311 -0.004303 12 H -0.004789 0.009501 13 H 0.612723 -0.054347 14 H -0.054347 0.647940 Mulliken charges: 1 1 N -0.294060 2 C -0.064886 3 C -0.155387 4 O -0.455740 5 H 0.266622 6 C -0.226179 7 H 0.111077 8 H 0.106931 9 H 0.093216 10 H 0.213672 11 H 0.101659 12 H 0.111637 13 H 0.098365 14 H 0.093073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.080388 2 C 0.126552 3 C 0.057908 4 O -0.189118 6 C 0.085045 APT charges: 1 1 N -0.569009 2 C 0.335249 3 C 0.492288 4 O -0.624069 5 H 0.249406 6 C 0.375884 7 H -0.026891 8 H -0.030797 9 H -0.093839 10 H 0.145798 11 H -0.071915 12 H -0.051901 13 H -0.033003 14 H -0.097203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.423210 2 C 0.205043 3 C 0.368473 4 O -0.374664 6 C 0.224358 Electronic spatial extent (au): = 564.0195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8993 Y= 0.5777 Z= -0.1522 Tot= 1.0797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4289 YY= -31.5907 ZZ= -35.6822 XY= -0.3920 XZ= 3.3147 YZ= 0.6748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1384 YY= -0.0235 ZZ= -4.1149 XY= -0.3920 XZ= 3.3147 YZ= 0.6748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8629 YYY= -4.6036 ZZZ= 1.6367 XYY= -2.0300 XXY= -5.9997 XXZ= -6.5813 XZZ= -3.8790 YZZ= -0.4083 YYZ= -1.6706 XYZ= -2.4259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -486.9834 YYYY= -119.0165 ZZZZ= -76.9934 XXXY= 22.9651 XXXZ= 7.7979 YYYX= 5.7994 YYYZ= 0.2965 ZZZX= 3.4917 ZZZY= -1.2655 XXYY= -102.9559 XXZZ= -109.6204 YYZZ= -34.2313 XXYZ= 6.0880 YYXZ= -1.1913 ZZXY= 0.8526 N-N= 1.912389055417D+02 E-N=-9.657647675771D+02 KE= 2.487422567633D+02 Exact polarizability: 61.425 -0.839 49.971 1.516 1.150 49.193 Approx polarizability: 71.058 0.466 69.505 1.469 1.205 69.047 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 --- -5.5042 -4.1623 -0.9623 -0.0010 -0.0009 -0.0006 Low frequencies --- 107.8056 150.6787 230.9382 Diagonal vibrational polarizability: 30.5464677 18.4651102 39.1357783 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 -- 107.8051 150.6786 230.9382 Red. masses -- 2.6897 2.2076 1.1929 Frc consts -- 0.0184 0.0295 0.0375 IR Inten -- 6.8614 0.8053 79.6408 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.12 -0.14 -0.10 -0.05 0.11 0.03 -0.01 -0.05 2 6 -0.00 0.11 -0.10 -0.00 0.11 -0.00 0.01 -0.04 -0.03 3 6 -0.03 -0.00 0.02 -0.02 0.06 0.06 -0.01 0.01 0.04 4 8 0.15 -0.05 0.06 0.15 -0.06 -0.11 -0.01 -0.02 -0.05 5 1 0.10 -0.11 0.19 0.18 -0.12 -0.14 -0.42 0.39 0.58 6 6 -0.09 -0.14 0.14 -0.05 -0.04 -0.05 0.00 0.04 0.04 7 1 -0.10 -0.11 0.08 -0.20 -0.28 0.18 0.00 -0.10 0.30 8 1 0.08 -0.13 0.44 0.05 -0.21 -0.43 0.08 -0.06 -0.15 9 1 -0.33 -0.40 0.14 0.05 0.33 -0.03 -0.11 0.30 0.07 10 1 -0.15 0.14 -0.35 -0.15 0.01 0.30 0.06 -0.03 -0.07 11 1 -0.06 -0.07 0.09 -0.07 -0.07 0.23 0.05 -0.01 0.17 12 1 -0.15 -0.00 0.03 -0.09 0.22 0.07 -0.11 0.12 0.04 13 1 -0.08 0.12 -0.14 0.02 0.05 -0.17 0.00 -0.03 -0.02 14 1 0.08 0.12 -0.11 0.05 0.27 0.00 0.06 -0.06 -0.03 4 5 6 A A A Frequencies -- 244.1927 285.4426 360.8318 Red. masses -- 1.2685 1.7647 2.8403 Frc consts -- 0.0446 0.0847 0.2179 IR Inten -- 37.2797 4.8290 2.1840 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.05 0.08 -0.02 0.12 0.04 -0.11 -0.10 -0.09 2 6 -0.01 0.03 -0.01 -0.06 0.04 0.12 -0.00 -0.12 0.07 3 6 0.00 0.01 -0.03 0.03 -0.05 -0.12 0.07 0.06 -0.07 4 8 0.06 -0.01 -0.04 0.04 -0.01 0.01 0.18 0.08 0.04 5 1 -0.25 0.24 0.45 -0.17 0.13 0.36 0.20 -0.07 0.09 6 6 -0.01 -0.00 -0.02 0.02 -0.07 -0.06 -0.17 0.09 0.02 7 1 0.09 0.28 -0.40 -0.20 -0.27 -0.01 0.02 0.16 0.17 8 1 -0.22 0.20 0.29 0.21 -0.22 -0.23 -0.31 0.15 -0.01 9 1 0.13 -0.39 -0.06 0.10 0.04 -0.06 -0.30 0.22 0.04 10 1 -0.04 -0.03 0.16 -0.06 0.11 -0.12 -0.06 -0.12 -0.03 11 1 -0.02 -0.01 -0.02 -0.10 -0.03 -0.37 0.03 0.07 -0.16 12 1 0.01 0.01 -0.03 0.26 -0.24 -0.13 0.17 -0.02 -0.08 13 1 0.02 -0.01 -0.11 -0.06 0.09 0.29 0.22 -0.11 0.37 14 1 -0.03 0.14 -0.00 -0.21 -0.12 0.12 -0.12 -0.44 0.06 7 8 9 A A A Frequencies -- 528.9876 792.6556 865.7488 Red. masses -- 2.4550 1.5394 1.5618 Frc consts -- 0.4048 0.5699 0.6897 IR Inten -- 9.1307 90.9336 12.5235 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.02 -0.04 -0.01 -0.05 -0.14 -0.01 0.06 0.05 2 6 0.14 0.08 0.06 0.00 0.09 0.05 0.08 0.02 -0.10 3 6 0.20 -0.11 0.07 -0.06 0.03 0.00 0.09 -0.01 -0.07 4 8 -0.10 -0.06 -0.02 -0.01 -0.03 -0.01 -0.05 -0.06 0.04 5 1 -0.13 0.24 -0.12 -0.04 -0.03 0.05 -0.04 0.06 -0.05 6 6 -0.14 0.03 -0.01 0.08 -0.02 0.01 -0.06 0.01 -0.01 7 1 -0.05 0.06 0.05 0.14 -0.01 0.08 -0.16 -0.03 -0.07 8 1 -0.18 0.06 0.01 0.10 -0.00 0.11 0.00 -0.02 0.00 9 1 -0.23 0.07 -0.00 -0.12 -0.06 0.02 -0.02 -0.05 -0.01 10 1 -0.14 0.06 0.04 0.07 0.09 0.84 -0.06 0.14 0.38 11 1 0.10 -0.05 -0.20 -0.23 -0.02 -0.15 0.30 -0.05 0.31 12 1 0.49 -0.22 0.05 0.11 -0.07 -0.01 -0.37 0.12 -0.04 13 1 0.01 0.05 -0.23 0.06 0.10 0.19 0.20 0.11 0.37 14 1 0.41 0.29 0.06 0.07 -0.13 0.03 -0.27 -0.35 -0.08 10 11 12 A A A Frequencies -- 907.5635 1016.1943 1058.0173 Red. masses -- 1.9266 1.7016 3.6985 Frc consts -- 0.9350 1.0353 2.4393 IR Inten -- 18.0332 7.8637 88.3115 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.06 -0.02 -0.06 -0.05 -0.05 -0.10 -0.01 -0.04 2 6 -0.13 -0.11 -0.03 -0.11 0.10 -0.02 -0.16 -0.07 -0.04 3 6 0.08 -0.12 0.06 0.10 -0.06 0.03 0.17 0.29 -0.01 4 8 0.05 0.12 -0.03 0.01 0.02 0.01 -0.03 -0.21 0.08 5 1 0.06 0.13 -0.05 0.02 0.27 -0.15 -0.04 0.18 -0.14 6 6 -0.00 0.02 -0.00 0.10 -0.07 0.03 0.09 0.06 0.04 7 1 -0.23 -0.11 -0.05 0.44 0.15 0.09 -0.18 -0.10 -0.03 8 1 0.26 -0.07 0.10 -0.30 0.08 -0.11 0.37 -0.06 0.08 9 1 -0.08 -0.16 -0.01 0.17 0.20 0.04 0.08 -0.15 0.01 10 1 0.20 0.06 0.53 -0.32 0.03 -0.18 0.14 -0.12 -0.05 11 1 0.28 -0.00 0.16 0.15 -0.08 0.15 0.16 0.30 -0.11 12 1 0.07 0.04 0.06 -0.05 0.00 0.04 0.36 0.11 -0.01 13 1 -0.48 -0.05 -0.20 -0.24 0.20 0.17 -0.00 -0.18 -0.25 14 1 -0.02 0.04 -0.03 -0.34 -0.07 -0.02 -0.26 0.20 -0.03 13 14 15 A A A Frequencies -- 1084.6166 1133.9170 1151.9115 Red. masses -- 1.5463 1.7543 1.8357 Frc consts -- 1.0717 1.3290 1.4351 IR Inten -- 4.1923 17.4739 26.4169 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.01 0.02 -0.14 0.06 -0.05 0.18 0.00 -0.01 2 6 -0.01 0.01 -0.14 0.07 -0.08 -0.01 -0.06 -0.00 0.00 3 6 -0.03 0.01 0.15 -0.02 -0.01 -0.04 0.03 0.08 -0.01 4 8 0.03 0.00 -0.03 -0.01 0.01 -0.01 -0.02 -0.04 0.01 5 1 0.02 0.32 -0.18 -0.02 -0.33 0.19 -0.03 -0.28 0.15 6 6 -0.03 0.02 0.05 0.08 0.00 0.14 -0.13 -0.08 0.01 7 1 -0.25 -0.01 -0.19 -0.13 0.07 -0.24 0.03 0.11 -0.12 8 1 -0.00 -0.05 -0.13 -0.12 -0.03 -0.24 -0.44 -0.00 -0.23 9 1 0.30 -0.04 0.02 0.60 0.07 0.08 0.18 0.15 0.01 10 1 -0.00 0.00 -0.01 -0.29 0.14 0.08 0.02 0.10 0.20 11 1 -0.23 0.09 -0.32 0.08 0.02 0.04 0.12 0.16 -0.03 12 1 0.22 -0.40 0.11 0.05 0.12 -0.04 0.24 0.20 -0.01 13 1 0.10 0.07 0.22 -0.04 -0.05 -0.07 -0.52 0.16 0.00 14 1 0.01 -0.37 -0.15 0.34 -0.09 -0.02 0.12 -0.06 -0.02 16 17 18 A A A Frequencies -- 1184.9045 1247.6313 1273.3403 Red. masses -- 1.6494 1.3160 1.2330 Frc consts -- 1.3644 1.2069 1.1779 IR Inten -- 6.4856 6.8531 28.9822 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 -0.07 -0.09 -0.01 -0.08 0.03 -0.00 0.05 0.03 2 6 -0.04 0.08 0.09 -0.02 0.08 -0.06 -0.00 -0.07 -0.02 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.00 -0.01 0.03 -0.06 4 8 0.00 0.01 0.02 -0.03 0.02 0.00 0.02 -0.01 0.05 5 1 0.02 0.24 -0.13 -0.03 -0.33 0.19 0.03 0.47 -0.25 6 6 -0.07 0.05 0.08 0.01 0.07 -0.02 0.01 -0.04 -0.01 7 1 -0.40 -0.02 -0.25 -0.13 -0.07 0.04 0.12 0.02 0.03 8 1 0.05 -0.11 -0.21 0.28 -0.02 0.10 -0.12 0.04 0.02 9 1 0.41 -0.10 0.03 -0.06 -0.15 -0.02 -0.05 0.09 0.00 10 1 0.24 -0.15 -0.06 -0.04 -0.11 -0.20 -0.04 0.08 0.08 11 1 -0.15 -0.30 0.18 -0.15 -0.25 0.12 -0.47 -0.42 0.08 12 1 -0.17 0.17 -0.04 0.41 0.41 -0.01 0.11 0.29 -0.07 13 1 0.23 -0.07 -0.08 -0.16 0.19 0.17 -0.09 -0.05 -0.07 14 1 -0.12 0.20 0.08 0.15 -0.28 -0.08 0.32 -0.11 -0.04 19 20 21 A A A Frequencies -- 1313.6881 1389.5322 1445.0421 Red. masses -- 1.1929 1.3265 1.4585 Frc consts -- 1.2129 1.5090 1.7944 IR Inten -- 19.6619 6.6717 1.7258 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.07 -0.01 -0.01 0.02 0.02 -0.01 0.02 0.01 2 6 -0.03 -0.02 -0.05 -0.14 0.06 -0.00 -0.06 -0.01 -0.00 3 6 0.01 -0.03 0.06 -0.01 -0.04 -0.02 0.16 0.06 0.03 4 8 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.03 0.03 -0.04 5 1 -0.02 -0.23 0.14 0.01 0.04 -0.03 -0.04 -0.35 0.20 6 6 -0.00 -0.05 0.00 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 7 1 0.11 0.05 -0.02 0.16 0.05 0.05 0.13 0.06 0.05 8 1 -0.17 0.02 -0.04 0.02 -0.01 0.07 0.07 -0.03 0.07 9 1 -0.02 0.12 0.01 0.10 0.08 0.00 0.11 0.07 -0.01 10 1 0.12 0.04 0.11 0.22 -0.07 -0.01 0.10 -0.03 0.02 11 1 -0.15 -0.18 0.08 0.36 0.22 0.04 -0.41 -0.34 -0.08 12 1 0.43 0.19 0.04 0.02 0.08 -0.02 -0.52 -0.35 0.06 13 1 0.52 -0.22 -0.10 0.48 -0.13 0.07 0.04 -0.05 -0.03 14 1 -0.45 0.12 -0.03 0.63 -0.17 -0.04 0.20 -0.07 -0.02 22 23 24 A A A Frequencies -- 1457.8533 1486.3091 1492.6862 Red. masses -- 1.1834 1.0939 1.1349 Frc consts -- 1.4819 1.4238 1.4898 IR Inten -- 2.5953 18.4289 0.7217 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.01 0.04 -0.00 -0.01 0.05 -0.01 0.00 2 6 0.04 -0.01 0.01 -0.03 -0.01 0.01 -0.06 -0.06 -0.03 3 6 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 5 1 0.00 0.06 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.01 6 6 -0.11 0.01 -0.02 0.00 0.05 -0.05 -0.01 0.04 0.02 7 1 0.47 0.27 0.23 -0.15 -0.38 0.52 0.13 0.16 -0.03 8 1 0.52 -0.23 0.10 -0.27 0.23 0.18 0.15 -0.15 -0.35 9 1 0.46 -0.04 -0.06 0.34 -0.30 -0.07 -0.20 -0.29 -0.01 10 1 -0.10 0.05 0.04 -0.34 0.16 0.04 -0.43 0.19 0.04 11 1 0.01 0.02 0.01 0.00 -0.02 0.04 -0.01 -0.07 0.10 12 1 0.09 0.03 -0.01 0.01 -0.05 0.00 0.05 -0.09 -0.00 13 1 -0.06 -0.03 -0.15 0.12 -0.10 -0.11 0.17 0.00 0.39 14 1 -0.16 -0.08 0.00 0.00 -0.04 0.00 0.17 0.44 0.01 25 26 27 A A A Frequencies -- 1503.1395 1506.2387 1517.6667 Red. masses -- 1.0981 1.0876 1.0665 Frc consts -- 1.4618 1.4538 1.4473 IR Inten -- 9.1626 7.6546 17.6781 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 0.04 -0.03 -0.01 2 6 0.03 -0.04 -0.05 0.01 0.01 0.00 -0.02 -0.02 0.00 3 6 -0.00 -0.01 0.01 -0.04 0.06 -0.04 0.00 -0.01 0.00 4 8 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 6 6 -0.02 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 7 1 0.02 -0.11 0.20 -0.03 -0.02 -0.01 -0.23 -0.01 -0.28 8 1 -0.08 0.08 0.21 -0.01 0.03 0.09 0.22 0.08 0.51 9 1 0.31 0.06 -0.02 0.06 0.09 0.00 0.06 0.56 0.02 10 1 0.37 -0.16 -0.01 0.13 -0.06 -0.02 -0.41 0.15 0.02 11 1 -0.04 0.02 -0.10 0.11 -0.21 0.64 0.00 0.01 -0.02 12 1 -0.00 0.12 0.00 0.33 -0.60 -0.06 -0.00 0.03 0.00 13 1 -0.10 0.19 0.54 -0.06 0.05 0.04 0.08 -0.03 0.08 14 1 0.05 0.51 -0.01 0.04 0.01 -0.00 0.01 0.14 0.02 28 29 30 A A A Frequencies -- 2917.7781 2931.9848 2993.2128 Red. masses -- 1.0727 1.0615 1.0575 Frc consts -- 5.3807 5.3762 5.5823 IR Inten -- 60.4696 123.6921 49.6526 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.01 -0.00 -0.08 0.00 0.00 -0.01 0.00 0.01 -0.01 3 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.04 -0.05 0.02 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 -0.07 0.00 -0.00 -0.00 7 1 -0.01 0.02 0.01 0.08 -0.10 -0.08 -0.00 0.00 0.00 8 1 -0.02 -0.03 0.01 0.06 0.12 -0.06 -0.00 -0.00 0.00 9 1 0.00 0.01 -0.12 0.06 -0.07 0.96 0.00 -0.00 0.01 10 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.03 -0.04 -0.02 0.01 -0.01 -0.01 -0.46 0.58 0.32 12 1 -0.00 0.00 -0.06 0.00 0.00 -0.01 -0.01 0.00 -0.56 13 1 0.03 0.10 -0.05 -0.01 -0.01 0.00 -0.05 -0.16 0.05 14 1 0.03 -0.06 0.98 -0.00 -0.00 0.13 0.00 0.00 0.02 31 32 33 A A A Frequencies -- 3030.3852 3036.2015 3041.9584 Red. masses -- 1.0866 1.1057 1.0736 Frc consts -- 5.8791 6.0053 5.8535 IR Inten -- 45.1066 53.4213 36.0907 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.02 -0.07 0.03 0.01 0.02 -0.02 0.00 0.00 -0.00 3 6 0.01 -0.02 -0.02 0.02 -0.03 -0.08 0.00 -0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.04 0.05 7 1 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.22 -0.32 -0.17 8 1 0.00 0.00 -0.00 -0.03 -0.06 0.02 0.35 0.77 -0.25 9 1 0.00 -0.00 0.03 0.00 0.00 0.01 -0.02 0.00 -0.17 10 1 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 11 1 -0.17 0.21 0.11 -0.29 0.35 0.18 -0.03 0.03 0.02 12 1 0.01 -0.00 0.12 0.04 -0.02 0.82 0.00 -0.00 0.06 13 1 0.29 0.86 -0.26 -0.08 -0.23 0.07 -0.01 -0.01 0.01 14 1 -0.01 -0.01 -0.06 0.01 -0.00 0.10 0.00 -0.00 0.03 34 35 36 A A A Frequencies -- 3089.9747 3522.2144 3847.3868 Red. masses -- 1.0999 1.0737 1.0667 Frc consts -- 6.1876 7.8480 9.3033 IR Inten -- 29.8213 7.7891 39.0569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 -0.03 -0.07 0.01 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.02 -0.03 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.87 0.23 0.43 6 6 0.02 -0.08 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.47 0.66 0.38 -0.01 0.01 0.00 0.00 -0.00 -0.00 8 1 0.18 0.37 -0.14 0.01 0.02 -0.00 0.00 0.00 -0.00 9 1 0.01 -0.03 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.02 0.01 0.37 0.91 -0.16 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 1 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.01 -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 7 and mass 14.00307 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 75.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.399679 704.791203 775.560480 X 0.999751 -0.014779 0.016738 Y 0.014323 0.999532 0.027045 Z -0.017130 -0.026798 0.999494 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62134 0.12289 0.11168 Rotational constants (GHZ): 12.94652 2.56067 2.32702 Zero-point vibrational energy 329862.1 (Joules/Mol) 78.83892 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.11 216.79 332.27 351.34 410.69 (Kelvin) 519.16 761.10 1140.45 1245.62 1305.78 1462.08 1522.25 1560.52 1631.45 1657.34 1704.81 1795.06 1832.05 1890.10 1999.23 2079.09 2097.53 2138.47 2147.64 2162.68 2167.14 2183.58 4198.03 4218.47 4306.57 4360.05 4368.42 4376.70 4445.78 5067.68 5535.53 Zero-point correction= 0.125638 (Hartree/Particle) Thermal correction to Energy= 0.132259 Thermal correction to Enthalpy= 0.133203 Thermal correction to Gibbs Free Energy= 0.095855 Sum of electronic and zero-point Energies= -249.655967 Sum of electronic and thermal Energies= -249.649346 Sum of electronic and thermal Enthalpies= -249.648402 Sum of electronic and thermal Free Energies= -249.685750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.993 22.331 78.605 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.863 Rotational 0.889 2.981 25.836 Vibrational 81.216 16.369 13.906 Vibration 1 0.606 1.943 3.308 Vibration 2 0.618 1.902 2.664 Vibration 3 0.653 1.794 1.872 Vibration 4 0.660 1.772 1.772 Vibration 5 0.683 1.701 1.501 Vibration 6 0.735 1.553 1.119 Vibration 7 0.884 1.186 0.589 Q Log10(Q) Ln(Q) Total Bot 0.812593D-44 -44.090127 -101.521269 Total V=0 0.500275D+14 13.699209 31.543594 Vib (Bot) 0.321676D-56 -56.492581 -130.078976 Vib (Bot) 1 0.190071D+01 0.278915 0.642227 Vib (Bot) 2 0.134544D+01 0.128864 0.296721 Vib (Bot) 3 0.852510D+00 -0.069300 -0.159570 Vib (Bot) 4 0.801429D+00 -0.096135 -0.221358 Vib (Bot) 5 0.671607D+00 -0.172885 -0.398081 Vib (Bot) 6 0.507685D+00 -0.294406 -0.677895 Vib (Bot) 7 0.302615D+00 -0.519110 -1.195295 Vib (V=0) 0.198041D+02 1.296754 2.985887 Vib (V=0) 1 0.246537D+01 0.391883 0.902343 Vib (V=0) 2 0.193534D+01 0.286758 0.660284 Vib (V=0) 3 0.148832D+01 0.172696 0.397647 Vib (V=0) 4 0.144461D+01 0.159751 0.367840 Vib (V=0) 5 0.133729D+01 0.126226 0.290646 Vib (V=0) 6 0.121256D+01 0.083704 0.192735 Vib (V=0) 7 0.108444D+01 0.035207 0.081068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255646D+08 7.407640 17.056721 Rotational 0.988131D+05 4.994815 11.500986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007303 0.000003008 -0.000001213 2 6 -0.000004786 0.000011452 -0.000000145 3 6 0.000006953 -0.000011399 -0.000012306 4 8 0.000001250 0.000002395 0.000008309 5 1 -0.000000445 -0.000001372 -0.000004578 6 6 -0.000006999 -0.000003218 0.000002620 7 1 0.000000894 -0.000000373 0.000000829 8 1 -0.000000110 0.000000049 0.000000256 9 1 0.000000311 -0.000000072 -0.000001806 10 1 0.000000091 -0.000002282 0.000004510 11 1 -0.000002463 0.000004292 0.000003073 12 1 -0.000000278 0.000004083 0.000004481 13 1 -0.000000403 -0.000003243 -0.000004345 14 1 -0.000001319 -0.000003321 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012306 RMS 0.000004517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005467 RMS 0.000002309 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 --- 0.00200 0.00335 0.00376 0.00493 0.02176 Eigenvalues --- 0.04448 0.04570 0.04867 0.06181 0.06241 Eigenvalues --- 0.06336 0.08194 0.09898 0.10387 0.12071 Eigenvalues --- 0.12774 0.13046 0.15650 0.15783 0.17429 Eigenvalues --- 0.20467 0.23243 0.24723 0.29556 0.29992 Eigenvalues --- 0.30606 0.31680 0.32137 0.32344 0.32918 Eigenvalues --- 0.33415 0.35339 0.36700 0.37157 0.44377 Eigenvalues --- 0.53262 Angle between quadratic step and forces= 67.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031756 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 -0.00001 0.00000 -0.00002 -0.00002 2.75198 R2 2.75286 0.00000 0.00000 0.00001 0.00001 2.75287 R3 1.91727 -0.00000 0.00000 -0.00001 -0.00001 1.91726 R4 2.86129 0.00000 0.00000 0.00002 0.00002 2.86131 R5 2.07014 0.00000 0.00000 0.00001 0.00001 2.07014 R6 2.08688 -0.00000 0.00000 -0.00001 -0.00001 2.08687 R7 2.70808 -0.00000 0.00000 0.00001 0.00001 2.70809 R8 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 R9 2.06999 -0.00000 0.00000 -0.00003 -0.00003 2.06996 R10 1.81805 -0.00000 0.00000 -0.00001 -0.00001 1.81805 R11 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R12 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R13 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A1 1.97823 -0.00000 0.00000 -0.00002 -0.00002 1.97821 A2 1.88995 -0.00000 0.00000 -0.00001 -0.00001 1.88994 A3 1.92083 0.00000 0.00000 0.00004 0.00004 1.92087 A4 1.93732 -0.00000 0.00000 -0.00000 -0.00000 1.93732 A5 1.89870 -0.00000 0.00000 -0.00005 -0.00005 1.89865 A6 1.96670 0.00000 0.00000 0.00003 0.00003 1.96673 A7 1.89340 0.00000 0.00000 -0.00002 -0.00002 1.89338 A8 1.89739 0.00000 0.00000 0.00004 0.00004 1.89743 A9 1.86779 -0.00000 0.00000 -0.00000 -0.00000 1.86779 A10 1.88210 0.00000 0.00000 0.00003 0.00003 1.88213 A11 1.91432 -0.00000 0.00000 -0.00003 -0.00003 1.91429 A12 1.91094 0.00000 0.00000 0.00003 0.00003 1.91096 A13 1.92676 -0.00000 0.00000 -0.00006 -0.00006 1.92670 A14 1.92705 -0.00000 0.00000 0.00001 0.00001 1.92707 A15 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A16 1.90474 0.00000 0.00000 0.00000 0.00000 1.90474 A17 1.91280 -0.00000 0.00000 -0.00001 -0.00001 1.91280 A18 1.91359 0.00000 0.00000 -0.00001 -0.00001 1.91358 A19 1.98688 0.00000 0.00000 0.00001 0.00001 1.98689 A20 1.87830 0.00000 0.00000 0.00000 0.00000 1.87830 A21 1.89042 -0.00000 0.00000 -0.00000 -0.00000 1.89042 A22 1.87857 -0.00000 0.00000 0.00001 0.00001 1.87857 D1 -3.07098 -0.00000 0.00000 -0.00024 -0.00024 -3.07121 D2 1.13014 -0.00000 0.00000 -0.00018 -0.00018 1.12996 D3 -0.93815 -0.00000 0.00000 -0.00016 -0.00016 -0.93832 D4 -0.93451 -0.00000 0.00000 -0.00020 -0.00020 -0.93471 D5 -3.01658 0.00000 0.00000 -0.00014 -0.00014 -3.01672 D6 1.19832 0.00000 0.00000 -0.00013 -0.00013 1.19819 D7 3.07602 0.00000 0.00000 0.00024 0.00024 3.07626 D8 -1.14914 -0.00000 0.00000 0.00024 0.00024 -1.14890 D9 0.95609 0.00000 0.00000 0.00024 0.00024 0.95634 D10 0.95679 0.00000 0.00000 0.00024 0.00024 0.95702 D11 3.01482 0.00000 0.00000 0.00023 0.00023 3.01505 D12 -1.16314 0.00000 0.00000 0.00024 0.00024 -1.16290 D13 1.12400 0.00000 0.00000 -0.00008 -0.00008 1.12392 D14 -3.06028 0.00000 0.00000 -0.00014 -0.00014 -3.06043 D15 -0.97330 0.00000 0.00000 -0.00013 -0.00013 -0.97343 D16 -3.07394 -0.00000 0.00000 -0.00015 -0.00015 -3.07409 D17 -0.97504 -0.00000 0.00000 -0.00021 -0.00021 -0.97525 D18 1.11195 -0.00000 0.00000 -0.00020 -0.00020 1.11174 D19 -1.04864 0.00000 0.00000 -0.00014 -0.00014 -1.04878 D20 1.05026 -0.00000 0.00000 -0.00021 -0.00021 1.05005 D21 3.13724 -0.00000 0.00000 -0.00020 -0.00020 3.13705 D22 -2.95248 0.00000 0.00000 0.00143 0.00143 -2.95105 D23 1.23965 0.00000 0.00000 0.00148 0.00148 1.24113 D24 -0.86536 0.00000 0.00000 0.00149 0.00149 -0.86387 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-9.014957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4568 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0146 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1043 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4331 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0965 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9621 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3442 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.2861 -DE/DX = 0.0 ! ! A3 A(6,1,10) 110.0554 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.0004 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.7875 -DE/DX = 0.0 ! ! A6 A(1,2,14) 112.6838 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.4836 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.7124 -DE/DX = 0.0 ! ! A9 A(13,2,14) 107.0166 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.8361 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.6824 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.4886 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.395 -DE/DX = 0.0 ! ! A14 A(4,3,12) 110.4121 -DE/DX = 0.0 ! ! A15 A(11,3,12) 109.0104 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1337 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5955 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.6405 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.8398 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.6186 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3131 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.9541 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 64.752 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -53.7522 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -53.5435 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) -172.8374 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 68.6584 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 176.2429 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -65.8407 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 54.78 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.82 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.7364 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.643 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 64.4005 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -175.3414 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) -55.7661 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -176.1237 -DE/DX = 0.0 ! ! D17 D(13,2,3,11) -55.8655 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 63.7098 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) -60.0826 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) 60.1755 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 179.7508 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -169.1647 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) 71.0268 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) -49.5816 -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 0.424783D+00 0.107969D+01 0.360146D+01 x 0.216310D+00 0.549806D+00 0.183395D+01 y -0.130021D+00 -0.330481D+00 -0.110237D+01 z 0.341679D+00 0.868462D+00 0.289688D+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 0.535299D+02 0.793231D+01 0.882588D+01 aniso 0.123967D+02 0.183700D+01 0.204393D+01 xx 0.578899D+02 0.857839D+01 0.954475D+01 yx 0.447458D+00 0.663065D-01 0.737759D-01 yy 0.481688D+02 0.713787D+01 0.794196D+01 zx 0.516076D+01 0.764745D+00 0.850894D+00 zy 0.124576D+00 0.184602D-01 0.205397D-01 zz 0.545309D+02 0.808065D+01 0.899094D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00099925 -0.00745354 -0.00062048 6 -1.39764332 0.85062451 2.20994142 6 0.36949875 1.38238025 4.39659047 8 1.97301091 3.44522517 3.68445288 1 3.31298490 3.60644824 4.90256597 6 -1.58946889 -0.37884905 -2.21806618 1 -0.41439224 -0.89669506 -3.83173547 1 -2.90503880 -1.93547900 -1.87719582 1 -2.71461021 1.29612042 -2.73817123 1 1.37024092 1.27718518 -0.38183168 1 -0.73268908 1.87277332 6.08126690 1 1.49924572 -0.30513305 4.79761478 1 -2.72013610 -0.63594204 2.78143194 1 -2.52944766 2.56275346 1.83217597 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.424783D+00 0.107969D+01 0.360146D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.424783D+00 0.107969D+01 0.360146D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.535299D+02 0.793231D+01 0.882588D+01 aniso 0.123967D+02 0.183700D+01 0.204393D+01 xx 0.525009D+02 0.777984D+01 0.865624D+01 yx 0.116277D+01 0.172305D+00 0.191715D+00 yy 0.492559D+02 0.729897D+01 0.812120D+01 zx 0.377965D+01 0.560086D+00 0.623180D+00 zy 0.344454D+01 0.510429D+00 0.567928D+00 zz 0.588328D+02 0.871811D+01 0.970021D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\03-Ju n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C3H9ON 2-methylaminoethanol\\0,1\N,-0.0009607105,-0.003 6846144,-0.0012021289\C,0.0010875476,0.0049128394,1.4550660196\C,1.415 3735222,-0.0017077819,1.9957524883\O,2.0443666926,1.2218707415,1.59466 14244\H,2.987161218,1.1667057727,1.7781823375\C,-1.3352536127,0.096544 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Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 8 minutes 51.5 seconds. Elapsed time: 0 days 0 hours 8 minutes 53.6 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 18:00:32 2026.