Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18504.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18505. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_homoserine_3561 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.2534 -1.8602 -0.2795 C 0.8008 -0.4612 -0.2289 C 1.4089 0.1566 0.9386 C -0.7526 -0.428 -0.3304 O 2.6219 0.309 0.9917 O 0.7665 0.5458 1.9078 C -1.3761 0.9835 -0.439 O -2.7978 0.9111 -0.467 H 2.2748 -1.8531 -0.3298 H 0.9193 -2.2615 -1.1586 H 1.1953 0.0343 -1.1208 H -1.0585 -0.9866 -1.2204 H -1.1861 -0.9439 0.5313 H 1.1652 0.9239 2.5977 H -1.0363 1.4828 -1.349 H -1.1005 1.6022 0.4155 H -3.0982 1.8452 -0.4592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4713 estimate D2E/DX2 ! ! R2 R(1,9) 1.0227 estimate D2E/DX2 ! ! R3 R(1,10) 1.0225 estimate D2E/DX2 ! ! R4 R(2,3) 1.4541 estimate D2E/DX2 ! ! R5 R(2,4) 1.5571 estimate D2E/DX2 ! ! R6 R(2,11) 1.0939 estimate D2E/DX2 ! ! R7 R(3,5) 1.2237 estimate D2E/DX2 ! ! R8 R(3,6) 1.2262 estimate D2E/DX2 ! ! R9 R(4,7) 1.5469 estimate D2E/DX2 ! ! R10 R(4,12) 1.0944 estimate D2E/DX2 ! ! R11 R(4,13) 1.0939 estimate D2E/DX2 ! ! R12 R(6,14) 0.882 estimate D2E/DX2 ! ! R13 R(7,8) 1.4238 estimate D2E/DX2 ! ! R14 R(7,15) 1.0922 estimate D2E/DX2 ! ! R15 R(7,16) 1.0904 estimate D2E/DX2 ! ! R16 R(8,17) 0.9812 estimate D2E/DX2 ! ! A1 A(2,1,9) 107.5981 estimate D2E/DX2 ! ! A2 A(2,1,10) 107.5927 estimate D2E/DX2 ! ! A3 A(9,1,10) 106.6656 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.6353 estimate D2E/DX2 ! ! A5 A(1,2,4) 108.9617 estimate D2E/DX2 ! ! A6 A(1,2,11) 106.9618 estimate D2E/DX2 ! ! A7 A(3,2,4) 117.418 estimate D2E/DX2 ! ! A8 A(3,2,11) 108.1412 estimate D2E/DX2 ! ! A9 A(4,2,11) 107.2761 estimate D2E/DX2 ! ! A10 A(2,3,5) 120.1513 estimate D2E/DX2 ! ! A11 A(2,3,6) 123.3932 estimate D2E/DX2 ! ! A12 A(5,3,6) 116.4553 estimate D2E/DX2 ! ! A13 A(2,4,7) 115.2234 estimate D2E/DX2 ! ! A14 A(2,4,12) 108.7225 estimate D2E/DX2 ! ! A15 A(2,4,13) 109.5088 estimate D2E/DX2 ! ! A16 A(7,4,12) 107.2167 estimate D2E/DX2 ! ! A17 A(7,4,13) 109.0208 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.8054 estimate D2E/DX2 ! ! A19 A(3,6,14) 121.1665 estimate D2E/DX2 ! ! A20 A(4,7,8) 110.9436 estimate D2E/DX2 ! ! A21 A(4,7,15) 110.5018 estimate D2E/DX2 ! ! A22 A(4,7,16) 111.153 estimate D2E/DX2 ! ! A23 A(8,7,15) 108.5129 estimate D2E/DX2 ! ! A24 A(8,7,16) 107.2562 estimate D2E/DX2 ! ! A25 A(15,7,16) 108.3557 estimate D2E/DX2 ! ! A26 A(7,8,17) 104.8995 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -58.6416 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 173.0325 estimate D2E/DX2 ! ! D3 D(9,1,2,11) 57.3686 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -173.2365 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 58.4376 estimate D2E/DX2 ! ! D6 D(10,1,2,11) -57.2263 estimate D2E/DX2 ! ! D7 D(1,2,3,5) 65.8464 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -113.9843 estimate D2E/DX2 ! ! D9 D(4,2,3,5) -170.8541 estimate D2E/DX2 ! ! D10 D(4,2,3,6) 9.3152 estimate D2E/DX2 ! ! D11 D(11,2,3,5) -49.3859 estimate D2E/DX2 ! ! D12 D(11,2,3,6) 130.7834 estimate D2E/DX2 ! ! D13 D(1,2,4,7) -173.9303 estimate D2E/DX2 ! ! D14 D(1,2,4,12) -53.5913 estimate D2E/DX2 ! ! D15 D(1,2,4,13) 62.7646 estimate D2E/DX2 ! ! D16 D(3,2,4,7) 63.4467 estimate D2E/DX2 ! ! D17 D(3,2,4,12) -176.2143 estimate D2E/DX2 ! ! D18 D(3,2,4,13) -59.8584 estimate D2E/DX2 ! ! D19 D(11,2,4,7) -58.4688 estimate D2E/DX2 ! ! D20 D(11,2,4,12) 61.8702 estimate D2E/DX2 ! ! D21 D(11,2,4,13) 178.226 estimate D2E/DX2 ! ! D22 D(2,3,6,14) -179.3998 estimate D2E/DX2 ! ! D23 D(5,3,6,14) 0.7637 estimate D2E/DX2 ! ! D24 D(2,4,7,8) -177.4263 estimate D2E/DX2 ! ! D25 D(2,4,7,15) 62.1705 estimate D2E/DX2 ! ! D26 D(2,4,7,16) -58.173 estimate D2E/DX2 ! ! D27 D(12,4,7,8) 61.4138 estimate D2E/DX2 ! ! D28 D(12,4,7,15) -58.9894 estimate D2E/DX2 ! ! D29 D(12,4,7,16) -179.3329 estimate D2E/DX2 ! ! D30 D(13,4,7,8) -53.8628 estimate D2E/DX2 ! ! D31 D(13,4,7,15) -174.266 estimate D2E/DX2 ! ! D32 D(13,4,7,16) 65.3905 estimate D2E/DX2 ! ! D33 D(4,7,8,17) 175.3493 estimate D2E/DX2 ! ! D34 D(15,7,8,17) -63.0743 estimate D2E/DX2 ! ! D35 D(16,7,8,17) 53.7828 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 87 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471261 0.000000 3 C 2.361235 1.454138 0.000000 4 C 2.465324 1.557066 2.573752 0.000000 5 O 2.862546 2.323678 1.223689 3.698428 0.000000 6 O 3.287885 2.362353 1.226174 2.874977 2.082744 7 C 3.876382 2.621105 3.215240 1.546893 4.299518 8 O 4.911973 3.858733 4.499034 2.448406 5.644774 9 H 1.022662 2.029838 2.529331 3.346052 2.557639 10 H 1.022488 2.029646 3.238080 2.615891 3.759003 11 H 2.073714 1.093909 2.074057 2.152387 2.563846 12 H 2.644495 2.171662 3.472211 1.094399 4.485232 13 H 2.729132 2.181439 2.847985 1.093893 4.035169 14 H 4.004656 3.168747 1.844113 3.752247 2.253733 15 H 4.190728 2.899775 3.601517 2.183847 4.498790 16 H 4.244065 2.878856 2.942870 2.190688 3.982541 17 H 5.718278 4.535937 5.011902 3.268924 6.097915 6 7 8 9 10 6 O 0.000000 7 C 3.207770 0.000000 8 O 4.298529 1.423818 0.000000 9 H 3.610615 4.624640 5.778486 0.000000 10 H 4.160179 4.039395 4.935639 1.640451 0.000000 11 H 3.101277 2.824523 4.140179 2.313716 2.312640 12 H 3.932494 2.143070 2.682171 3.557370 2.353908 13 H 2.815423 2.166207 2.652396 3.680485 3.004087 14 H 0.881977 3.960215 5.009782 4.184877 4.931230 15 H 3.838594 1.092183 2.051255 4.809405 4.228523 16 H 2.613165 1.090374 2.034024 4.887455 4.635252 17 H 4.714556 1.925763 0.981246 6.524055 5.787439 11 12 13 14 15 11 H 0.000000 12 H 2.476241 0.000000 13 H 3.058983 1.756860 0.000000 14 H 3.823550 4.813807 3.645175 0.000000 15 H 2.670256 2.472846 3.073571 4.553615 0.000000 16 H 3.176354 3.062649 2.550169 3.217994 1.769700 17 H 4.706508 3.571959 3.523676 5.326351 2.274755 16 17 16 H 0.000000 17 H 2.194300 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.321617 1.764989 -0.376433 2 6 0 0.560850 0.677284 0.258184 3 6 0 1.297993 -0.558055 0.045871 4 6 0 -0.911674 0.729121 -0.245247 5 8 0 2.394864 -0.716225 0.564785 6 8 0 0.881652 -1.482324 -0.643977 7 6 0 -1.878930 -0.262677 0.442962 8 8 0 -3.181865 -0.180005 -0.125178 9 1 0 2.249069 1.785640 0.053968 10 1 0 0.864617 2.646033 -0.130682 11 1 0 0.544416 0.883799 1.332296 12 1 0 -1.305584 1.736027 -0.075886 13 1 0 -0.934679 0.558058 -1.325437 14 1 0 1.350283 -2.222427 -0.746520 15 1 0 -1.952030 -0.046818 1.511104 16 1 0 -1.538479 -1.291579 0.323087 17 1 0 -3.695575 -0.889260 0.317432 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3677689 1.1977058 0.9661658 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.9971158194 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.209014228 A.U. after 14 cycles Convg = 0.4658D-08 -V/T = 2.0074 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20372 -19.14280 -19.11113 -14.32086 -10.31136 Alpha occ. eigenvalues -- -10.23283 -10.23068 -10.19069 -1.16882 -1.01401 Alpha occ. eigenvalues -- -1.00369 -0.89726 -0.77488 -0.72682 -0.66085 Alpha occ. eigenvalues -- -0.61201 -0.52748 -0.50390 -0.49378 -0.47933 Alpha occ. eigenvalues -- -0.46727 -0.44643 -0.43550 -0.40565 -0.38526 Alpha occ. eigenvalues -- -0.36110 -0.35805 -0.32733 -0.30523 -0.26481 Alpha occ. eigenvalues -- -0.25884 -0.24260 Alpha virt. eigenvalues -- 0.01054 0.06651 0.07808 0.09402 0.12115 Alpha virt. eigenvalues -- 0.14222 0.15350 0.17300 0.17941 0.19293 Alpha virt. eigenvalues -- 0.20346 0.22125 0.24144 0.27991 0.29437 Alpha virt. eigenvalues -- 0.34648 0.40159 0.51382 0.53327 0.56592 Alpha virt. eigenvalues -- 0.57646 0.59476 0.61063 0.62831 0.65912 Alpha virt. eigenvalues -- 0.67307 0.69554 0.71746 0.74654 0.77294 Alpha virt. eigenvalues -- 0.80100 0.81295 0.82121 0.83692 0.86554 Alpha virt. eigenvalues -- 0.88168 0.88853 0.89275 0.92877 0.94236 Alpha virt. eigenvalues -- 0.94268 0.96317 0.98274 0.99740 1.02327 Alpha virt. eigenvalues -- 1.04658 1.06502 1.08317 1.12497 1.15128 Alpha virt. eigenvalues -- 1.20006 1.25099 1.33591 1.35085 1.38392 Alpha virt. eigenvalues -- 1.42239 1.47615 1.50188 1.53332 1.63094 Alpha virt. eigenvalues -- 1.67863 1.71491 1.72448 1.74811 1.76701 Alpha virt. eigenvalues -- 1.79752 1.82152 1.85359 1.87706 1.89354 Alpha virt. eigenvalues -- 1.92169 1.95085 1.98382 1.99968 2.04838 Alpha virt. eigenvalues -- 2.08570 2.11366 2.13227 2.16312 2.22142 Alpha virt. eigenvalues -- 2.28444 2.32584 2.35528 2.39513 2.40944 Alpha virt. eigenvalues -- 2.43220 2.45216 2.54844 2.55665 2.63511 Alpha virt. eigenvalues -- 2.67664 2.71237 2.80389 2.86116 2.89647 Alpha virt. eigenvalues -- 2.96695 3.06077 3.19733 3.75216 3.78341 Alpha virt. eigenvalues -- 3.94730 4.16658 4.28135 4.29820 4.46683 Alpha virt. eigenvalues -- 4.64090 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.720356 2 C -0.061856 3 C 0.566910 4 C -0.272775 5 O -0.515707 6 O -0.474585 7 C -0.035376 8 O -0.620822 9 H 0.315607 10 H 0.300178 11 H 0.152166 12 H 0.143096 13 H 0.171122 14 H 0.415874 15 H 0.117766 16 H 0.128543 17 H 0.390215 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104572 2 C 0.090310 3 C 0.566910 4 C 0.041444 5 O -0.515707 6 O -0.058711 7 C 0.210933 8 O -0.230607 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1186.9365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3568 Y= -1.1403 Z= 1.2682 Tot= 2.1793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.139364781 RMS 0.023003559 Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00749 0.01373 0.01377 Eigenvalues --- 0.01994 0.03202 0.03991 0.04196 0.04700 Eigenvalues --- 0.04817 0.04911 0.05126 0.05567 0.07119 Eigenvalues --- 0.08681 0.11613 0.12470 0.13854 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17680 0.18957 Eigenvalues --- 0.21977 0.22029 0.25000 0.25000 0.27059 Eigenvalues --- 0.27917 0.34309 0.34365 0.34367 0.34562 Eigenvalues --- 0.34769 0.35590 0.37708 0.41891 0.43916 Eigenvalues --- 0.43944 0.51144 0.76309 0.92699 0.93767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=7.473D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.421D-01. Angle between NR and scaled steps= 48.04 degrees. Angle between quadratic step and forces= 28.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04274522 RMS(Int)= 0.00152597 Iteration 2 RMS(Cart)= 0.00236211 RMS(Int)= 0.00016944 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00016938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78028 0.00799 0.00000 0.01604 0.01604 2.79632 R2 1.93255 -0.00256 0.00000 -0.00440 -0.00440 1.92815 R3 1.93222 -0.00305 0.00000 -0.00525 -0.00525 1.92697 R4 2.74792 0.03841 0.00000 0.07398 0.07398 2.82190 R5 2.94243 -0.01082 0.00000 -0.02621 -0.02621 2.91622 R6 2.06719 0.00585 0.00000 0.01203 0.01203 2.07922 R7 2.31244 0.02288 0.00000 0.02119 0.02119 2.33362 R8 2.31713 0.13936 0.00000 0.13035 0.13035 2.44749 R9 2.92320 -0.01370 0.00000 -0.03252 -0.03252 2.89069 R10 2.06811 0.00175 0.00000 0.00361 0.00361 2.07173 R11 2.06716 0.00102 0.00000 0.00209 0.00209 2.06925 R12 1.66669 0.11360 0.00000 0.12549 0.12549 1.79219 R13 2.69063 0.00624 0.00000 0.01112 0.01112 2.70175 R14 2.06393 0.00701 0.00000 0.01436 0.01436 2.07829 R15 2.06051 0.00612 0.00000 0.01250 0.01250 2.07301 R16 1.85429 -0.01162 0.00000 -0.01778 -0.01778 1.83651 A1 1.87794 0.00016 0.00000 0.00096 0.00095 1.87889 A2 1.87785 0.00233 0.00000 0.00814 0.00813 1.88598 A3 1.86167 -0.00034 0.00000 -0.00010 -0.00012 1.86155 A4 1.87859 -0.00308 0.00000 -0.01248 -0.01247 1.86612 A5 1.90174 -0.00063 0.00000 -0.00178 -0.00190 1.89984 A6 1.86684 0.00666 0.00000 0.03238 0.03232 1.89916 A7 2.04933 0.00077 0.00000 -0.00199 -0.00206 2.04727 A8 1.88742 -0.00367 0.00000 -0.01734 -0.01723 1.87019 A9 1.87232 0.00069 0.00000 0.00523 0.00506 1.87738 A10 2.09704 -0.00787 0.00000 -0.02006 -0.02007 2.07697 A11 2.15362 -0.03879 0.00000 -0.09893 -0.09894 2.05468 A12 2.03253 0.04665 0.00000 0.11897 0.11896 2.15149 A13 2.01103 -0.00495 0.00000 -0.01411 -0.01411 1.99692 A14 1.89757 -0.00017 0.00000 -0.00289 -0.00287 1.89470 A15 1.91129 0.00175 0.00000 0.00477 0.00479 1.91608 A16 1.87128 0.00265 0.00000 0.00835 0.00830 1.87959 A17 1.90277 0.00153 0.00000 0.00463 0.00463 1.90740 A18 1.86411 -0.00053 0.00000 0.00015 0.00013 1.86423 A19 2.11475 -0.03377 0.00000 -0.11176 -0.11176 2.00300 A20 1.93633 -0.01701 0.00000 -0.04657 -0.04655 1.88978 A21 1.92862 0.00007 0.00000 -0.00585 -0.00571 1.92291 A22 1.93999 -0.00130 0.00000 -0.00918 -0.00890 1.93109 A23 1.89391 0.00871 0.00000 0.02715 0.02667 1.92058 A24 1.87197 0.01145 0.00000 0.03903 0.03864 1.91062 A25 1.89116 -0.00104 0.00000 -0.00162 -0.00215 1.88902 A26 1.83084 0.00684 0.00000 0.02262 0.02262 1.85346 D1 -1.02349 0.00104 0.00000 0.00366 0.00375 -1.01974 D2 3.01999 0.00261 0.00000 0.01597 0.01602 3.03601 D3 1.00127 -0.00139 0.00000 -0.00635 -0.00646 0.99481 D4 -3.02355 0.00020 0.00000 -0.00071 -0.00064 -3.02418 D5 1.01993 0.00178 0.00000 0.01160 0.01164 1.03157 D6 -0.99879 -0.00223 0.00000 -0.01072 -0.01085 -1.00963 D7 1.14924 0.00146 0.00000 0.00639 0.00648 1.15572 D8 -1.98940 0.00269 0.00000 0.01404 0.01396 -1.97544 D9 -2.98197 -0.00138 0.00000 -0.00778 -0.00769 -2.98966 D10 0.16258 -0.00015 0.00000 -0.00013 -0.00021 0.16237 D11 -0.86195 -0.00289 0.00000 -0.01626 -0.01618 -0.87813 D12 2.28260 -0.00166 0.00000 -0.00861 -0.00871 2.27389 D13 -3.03566 -0.00377 0.00000 -0.01780 -0.01782 -3.05348 D14 -0.93534 -0.00379 0.00000 -0.01859 -0.01858 -0.95392 D15 1.09545 -0.00355 0.00000 -0.01739 -0.01740 1.07805 D16 1.10735 0.00033 0.00000 0.00199 0.00197 1.10933 D17 -3.07552 0.00031 0.00000 0.00119 0.00121 -3.07431 D18 -1.04473 0.00055 0.00000 0.00239 0.00239 -1.04233 D19 -1.02047 0.00409 0.00000 0.02205 0.02204 -0.99844 D20 1.07984 0.00407 0.00000 0.02126 0.02128 1.10112 D21 3.11063 0.00431 0.00000 0.02246 0.02246 3.13309 D22 -3.13112 -0.00141 0.00000 -0.00808 -0.00831 -3.13943 D23 0.01333 -0.00015 0.00000 -0.00049 -0.00025 0.01308 D24 -3.09667 -0.00160 0.00000 -0.00836 -0.00836 -3.10503 D25 1.08508 -0.00139 0.00000 -0.00796 -0.00808 1.07700 D26 -1.01531 0.00074 0.00000 0.00404 0.00413 -1.01118 D27 1.07187 -0.00013 0.00000 -0.00169 -0.00166 1.07021 D28 -1.02956 0.00008 0.00000 -0.00129 -0.00137 -1.03093 D29 -3.12995 0.00221 0.00000 0.01071 0.01083 -3.11912 D30 -0.94008 -0.00167 0.00000 -0.00862 -0.00863 -0.94871 D31 -3.04152 -0.00146 0.00000 -0.00822 -0.00834 -3.04985 D32 1.14128 0.00066 0.00000 0.00378 0.00386 1.14514 D33 3.06042 0.00031 0.00000 0.00255 0.00245 3.06287 D34 -1.10085 -0.00460 0.00000 -0.01618 -0.01686 -1.11772 D35 0.93869 0.00478 0.00000 0.01677 0.01756 0.95625 Item Value Threshold Converged? Maximum Force 0.139365 0.002500 NO RMS Force 0.023004 0.001667 NO Maximum Displacement 0.193957 0.010000 NO RMS Displacement 0.042542 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479748 0.000000 3 C 2.388684 1.493286 0.000000 4 C 2.459048 1.543199 2.593303 0.000000 5 O 2.881222 2.354358 1.234901 3.716706 0.000000 6 O 3.313561 2.388900 1.295154 2.819950 2.226488 7 C 3.850842 2.583193 3.199493 1.529685 4.290930 8 O 4.855395 3.804391 4.477231 2.399097 5.634768 9 H 1.020331 2.036276 2.544987 3.337114 2.563765 10 H 1.019708 2.040821 3.272135 2.623639 3.777809 11 H 2.109594 1.100276 2.099929 2.148712 2.580922 12 H 2.641126 2.158767 3.497709 1.096311 4.504116 13 H 2.716453 2.173558 2.863040 1.095000 4.054542 14 H 4.062363 3.234797 1.898911 3.765857 2.376087 15 H 4.163570 2.855104 3.582304 2.170222 4.478555 16 H 4.204880 2.832187 2.893917 2.174051 3.949295 17 H 5.679786 4.504133 5.012992 3.230801 6.118865 6 7 8 9 10 6 O 0.000000 7 C 3.113882 0.000000 8 O 4.174255 1.429703 0.000000 9 H 3.663248 4.595904 5.724580 0.000000 10 H 4.178639 4.033797 4.892636 1.636279 0.000000 11 H 3.136299 2.783091 4.092729 2.350244 2.361216 12 H 3.887519 2.135686 2.629563 3.552903 2.364530 13 H 2.730973 2.155323 2.598104 3.664155 3.000700 14 H 0.948385 3.935501 4.961197 4.254301 4.989193 15 H 3.774557 1.099784 2.081168 4.777950 4.222849 16 H 2.487577 1.096989 2.071948 4.840780 4.618296 17 H 4.613221 1.940001 0.971838 6.493325 5.759220 11 12 13 14 15 11 H 0.000000 12 H 2.478034 0.000000 13 H 3.060650 1.759367 0.000000 14 H 3.890830 4.834915 3.634168 0.000000 15 H 2.609067 2.464831 3.068323 4.547599 0.000000 16 H 3.122301 3.057657 2.536829 3.155656 1.779845 17 H 4.681392 3.522969 3.471479 5.295753 2.326149 16 17 16 H 0.000000 17 H 2.257798 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.312066 1.761740 -0.409048 2 6 0 0.551343 0.685864 0.264336 3 6 0 1.314697 -0.580857 0.057904 4 6 0 -0.909048 0.721249 -0.233128 5 8 0 2.425147 -0.703236 0.584119 6 8 0 0.774034 -1.496475 -0.681522 7 6 0 -1.841797 -0.263857 0.473614 8 8 0 -3.138892 -0.156367 -0.118028 9 1 0 2.244019 1.787808 0.005513 10 1 0 0.867296 2.651463 -0.184600 11 1 0 0.538424 0.884283 1.346496 12 1 0 -1.307527 1.730100 -0.073967 13 1 0 -0.937677 0.535964 -1.311959 14 1 0 1.293646 -2.283341 -0.782907 15 1 0 -1.896669 -0.030786 1.547016 16 1 0 -1.473880 -1.291468 0.363894 17 1 0 -3.685587 -0.841978 0.300938 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3102301 1.2125799 0.9784618 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 396.7735301952 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.241537217 A.U. after 13 cycles Convg = 0.3195D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039762782 RMS 0.007050166 Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00749 0.01373 0.01377 Eigenvalues --- 0.02073 0.03269 0.03991 0.04302 0.04719 Eigenvalues --- 0.04763 0.05111 0.05197 0.05722 0.07079 Eigenvalues --- 0.08548 0.11278 0.12379 0.13654 0.15395 Eigenvalues --- 0.16000 0.16000 0.16004 0.17518 0.18809 Eigenvalues --- 0.21919 0.22038 0.24535 0.26981 0.27718 Eigenvalues --- 0.29478 0.34307 0.34355 0.34370 0.34567 Eigenvalues --- 0.34809 0.35669 0.36867 0.41949 0.43917 Eigenvalues --- 0.43945 0.51139 0.69409 0.84991 1.00334 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.35067 -0.35067 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.08242218 RMS(Int)= 0.00212277 Iteration 2 RMS(Cart)= 0.00403930 RMS(Int)= 0.00008241 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00008233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79632 0.00079 0.00239 -0.00130 0.00110 2.79741 R2 1.92815 -0.00062 -0.00066 -0.00015 -0.00081 1.92734 R3 1.92697 -0.00072 -0.00078 -0.00016 -0.00094 1.92603 R4 2.82190 0.01668 0.01104 0.01382 0.02486 2.84676 R5 2.91622 -0.00388 -0.00391 -0.00356 -0.00747 2.90876 R6 2.07922 0.00222 0.00180 0.00176 0.00356 2.08278 R7 2.33362 -0.02143 0.00316 -0.01574 -0.01258 2.32104 R8 2.44749 0.03976 0.01945 0.00856 0.02801 2.47550 R9 2.89069 -0.00307 -0.00485 -0.00057 -0.00542 2.88526 R10 2.07173 0.00075 0.00054 0.00066 0.00120 2.07293 R11 2.06925 -0.00004 0.00031 -0.00041 -0.00010 2.06915 R12 1.79219 0.02532 0.01872 0.00296 0.02169 1.81387 R13 2.70175 -0.00017 0.00166 -0.00192 -0.00026 2.70149 R14 2.07829 0.00215 0.00214 0.00126 0.00340 2.08169 R15 2.07301 0.00090 0.00187 -0.00053 0.00133 2.07434 R16 1.83651 -0.00271 -0.00265 -0.00052 -0.00318 1.83333 A1 1.87889 0.00081 0.00014 0.00353 0.00367 1.88256 A2 1.88598 0.00059 0.00121 0.00106 0.00227 1.88824 A3 1.86155 -0.00016 -0.00002 0.00138 0.00135 1.86290 A4 1.86612 -0.00407 -0.00186 -0.01672 -0.01854 1.84758 A5 1.89984 0.00062 -0.00028 0.00283 0.00234 1.90218 A6 1.89916 0.00433 0.00482 0.02579 0.03041 1.92957 A7 2.04727 0.00187 -0.00031 -0.00099 -0.00135 2.04592 A8 1.87019 -0.00256 -0.00257 -0.01678 -0.01916 1.85103 A9 1.87738 0.00016 0.00075 0.00844 0.00892 1.88630 A10 2.07697 0.00984 -0.00299 0.02629 0.02320 2.10017 A11 2.05468 -0.00950 -0.01476 -0.00357 -0.01842 2.03626 A12 2.15149 -0.00035 0.01775 -0.02293 -0.00526 2.14622 A13 1.99692 0.00067 -0.00211 0.00466 0.00253 1.99945 A14 1.89470 -0.00118 -0.00043 -0.00814 -0.00856 1.88614 A15 1.91608 -0.00000 0.00071 0.00254 0.00323 1.91931 A16 1.87959 0.00007 0.00124 -0.00428 -0.00305 1.87654 A17 1.90740 0.00011 0.00069 0.00417 0.00484 1.91224 A18 1.86423 0.00030 0.00002 0.00054 0.00057 1.86480 A19 2.00300 -0.02098 -0.01667 -0.04929 -0.06597 1.93703 A20 1.88978 -0.00541 -0.00695 -0.00426 -0.01121 1.87857 A21 1.92291 -0.00003 -0.00085 -0.00288 -0.00372 1.91919 A22 1.93109 -0.00013 -0.00133 0.00069 -0.00056 1.93052 A23 1.92058 0.00247 0.00398 0.00075 0.00460 1.92518 A24 1.91062 0.00393 0.00577 0.00873 0.01443 1.92504 A25 1.88902 -0.00072 -0.00032 -0.00288 -0.00332 1.88569 A26 1.85346 0.00397 0.00338 0.00899 0.01236 1.86583 D1 -1.01974 0.00145 0.00056 0.01248 0.01317 -1.00658 D2 3.03601 0.00144 0.00239 0.02300 0.02548 3.06149 D3 0.99481 -0.00150 -0.00096 -0.00300 -0.00418 0.99063 D4 -3.02418 0.00093 -0.00010 0.00854 0.00857 -3.01561 D5 1.03157 0.00092 0.00174 0.01907 0.02089 1.05246 D6 -1.00963 -0.00203 -0.00162 -0.00693 -0.00877 -1.01840 D7 1.15572 0.00036 0.00097 -0.00170 -0.00073 1.15499 D8 -1.97544 0.00148 0.00208 0.02066 0.02282 -1.95262 D9 -2.98966 -0.00081 -0.00115 -0.01212 -0.01328 -3.00294 D10 0.16237 0.00031 -0.00003 0.01024 0.01027 0.17264 D11 -0.87813 -0.00137 -0.00241 -0.01495 -0.01747 -0.89560 D12 2.27389 -0.00024 -0.00130 0.00742 0.00609 2.27998 D13 -3.05348 -0.00218 -0.00266 0.10574 0.10306 -2.95042 D14 -0.95392 -0.00251 -0.00277 0.09744 0.09466 -0.85926 D15 1.07805 -0.00281 -0.00260 0.09487 0.09225 1.17030 D16 1.10933 0.00140 0.00029 0.12645 0.12676 1.23608 D17 -3.07431 0.00108 0.00018 0.11816 0.11836 -2.95595 D18 -1.04233 0.00077 0.00036 0.11559 0.11595 -0.92638 D19 -0.99844 0.00338 0.00329 0.14249 0.14578 -0.85266 D20 1.10112 0.00305 0.00317 0.13419 0.13738 1.23850 D21 3.13309 0.00275 0.00335 0.13162 0.13497 -3.01512 D22 -3.13943 -0.00137 -0.00124 -0.02055 -0.02168 3.12207 D23 0.01308 -0.00026 -0.00004 0.00252 0.00237 0.01545 D24 -3.10503 -0.00142 -0.00125 -0.07427 -0.07552 3.10264 D25 1.07700 -0.00107 -0.00120 -0.07082 -0.07206 1.00494 D26 -1.01118 -0.00007 0.00062 -0.06583 -0.06521 -1.07639 D27 1.07021 -0.00040 -0.00025 -0.06384 -0.06407 1.00614 D28 -1.03093 -0.00005 -0.00020 -0.06039 -0.06062 -1.09155 D29 -3.11912 0.00095 0.00162 -0.05540 -0.05377 3.11030 D30 -0.94871 -0.00086 -0.00129 -0.06434 -0.06561 -1.01432 D31 -3.04985 -0.00051 -0.00124 -0.06089 -0.06216 -3.11201 D32 1.14514 0.00049 0.00058 -0.05590 -0.05531 1.08984 D33 3.06287 0.00043 0.00037 0.00839 0.00873 3.07160 D34 -1.11772 -0.00147 -0.00252 0.00269 0.00003 -1.11769 D35 0.95625 0.00154 0.00262 0.00495 0.00774 0.96399 Item Value Threshold Converged? Maximum Force 0.039763 0.002500 NO RMS Force 0.007050 0.001667 NO Maximum Displacement 0.265330 0.010000 NO RMS Displacement 0.082757 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480328 0.000000 3 C 2.383168 1.506441 0.000000 4 C 2.458319 1.539248 2.600022 0.000000 5 O 2.887746 2.376278 1.228243 3.726281 0.000000 6 O 3.299232 2.399350 1.309978 2.814022 2.230651 7 C 3.841398 2.579557 3.270693 1.526815 4.349515 8 O 4.832552 3.792904 4.546392 2.386894 5.692205 9 H 1.019904 2.039065 2.529620 3.337641 2.564165 10 H 1.019210 2.042561 3.272026 2.635561 3.787693 11 H 2.133514 1.102160 2.098229 2.153336 2.598919 12 H 2.591368 2.149395 3.496512 1.096947 4.514580 13 H 2.762296 2.172399 2.822973 1.094949 4.019659 14 H 4.026120 3.233578 1.880938 3.771895 2.326033 15 H 4.101062 2.818309 3.635015 2.166338 4.520355 16 H 4.242904 2.858037 3.007607 2.171645 4.045246 17 H 5.666946 4.505824 5.117188 3.225005 6.211911 6 7 8 9 10 6 O 0.000000 7 C 3.234974 0.000000 8 O 4.296183 1.429568 0.000000 9 H 3.645021 4.588091 5.703992 0.000000 10 H 4.171661 4.002100 4.839917 1.636358 0.000000 11 H 3.140605 2.727824 4.036883 2.379527 2.393770 12 H 3.865901 2.131365 2.582540 3.522316 2.329998 13 H 2.632943 2.156306 2.616946 3.694542 3.082018 14 H 0.959860 4.087171 5.133345 4.200088 4.963270 15 H 3.896196 1.101583 2.085688 4.715807 4.130233 16 H 2.674947 1.097694 2.082614 4.880139 4.629409 17 H 4.792124 1.947155 0.970157 6.484433 5.704338 11 12 13 14 15 11 H 0.000000 12 H 2.531259 0.000000 13 H 3.063000 1.760209 0.000000 14 H 3.878380 4.822779 3.554568 0.000000 15 H 2.514441 2.480737 3.069670 4.699306 0.000000 16 H 3.070018 3.054711 2.517351 3.381069 1.779731 17 H 4.622366 3.484235 3.487194 5.541207 2.339635 16 17 16 H 0.000000 17 H 2.282531 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.241217 1.781742 -0.402835 2 6 0 0.509762 0.679524 0.261589 3 6 0 1.361593 -0.549312 0.077983 4 6 0 -0.927011 0.628918 -0.288325 5 8 0 2.461670 -0.627884 0.618573 6 8 0 0.883999 -1.484081 -0.705696 7 6 0 -1.872288 -0.283904 0.489089 8 8 0 -3.165806 -0.179449 -0.110548 9 1 0 2.163403 1.849340 0.027522 10 1 0 0.756684 2.654516 -0.197207 11 1 0 0.453975 0.852125 1.348720 12 1 0 -1.341943 1.643633 -0.249864 13 1 0 -0.913853 0.331217 -1.341944 14 1 0 1.497602 -2.218651 -0.778018 15 1 0 -1.913815 0.028928 1.544502 16 1 0 -1.520086 -1.323038 0.456104 17 1 0 -3.741723 -0.810314 0.349380 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3455428 1.1809915 0.9676388 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4616255522 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.246122977 A.U. after 13 cycles Convg = 0.2778D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028387986 RMS 0.004672711 Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00310 0.00747 0.01373 0.01379 Eigenvalues --- 0.02140 0.03309 0.03979 0.04397 0.04674 Eigenvalues --- 0.04725 0.04783 0.05294 0.05755 0.07105 Eigenvalues --- 0.08579 0.11167 0.12395 0.13554 0.13814 Eigenvalues --- 0.16000 0.16003 0.16014 0.18503 0.18692 Eigenvalues --- 0.21720 0.22705 0.23562 0.26915 0.27746 Eigenvalues --- 0.29482 0.34224 0.34315 0.34378 0.34563 Eigenvalues --- 0.34752 0.35560 0.36443 0.42084 0.43918 Eigenvalues --- 0.43951 0.51166 0.62234 0.83400 1.00905 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.58743 -0.35341 -0.23403 Cosine: 0.940 > 0.840 Length: 0.851 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08467215 RMS(Int)= 0.00324041 Iteration 2 RMS(Cart)= 0.00455051 RMS(Int)= 0.00040649 Iteration 3 RMS(Cart)= 0.00001100 RMS(Int)= 0.00040641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79741 -0.00087 0.00440 -0.00813 -0.00373 2.79368 R2 1.92734 -0.00028 -0.00151 0.00031 -0.00120 1.92614 R3 1.92603 -0.00025 -0.00178 0.00064 -0.00114 1.92489 R4 2.84676 0.00963 0.03192 0.01319 0.04511 2.89187 R5 2.90876 -0.00332 -0.01052 -0.00902 -0.01954 2.88922 R6 2.08278 0.00158 0.00491 0.00286 0.00777 2.09055 R7 2.32104 -0.01560 -0.00243 -0.02571 -0.02814 2.29290 R8 2.47550 0.02839 0.04696 0.01334 0.06030 2.53580 R9 2.88526 -0.00202 -0.01080 -0.00025 -0.01105 2.87422 R10 2.07293 0.00045 0.00155 0.00073 0.00228 2.07521 R11 2.06915 -0.00049 0.00043 -0.00269 -0.00226 2.06690 R12 1.81387 0.01456 0.04211 -0.00249 0.03962 1.85349 R13 2.70149 -0.00162 0.00245 -0.00849 -0.00603 2.69546 R14 2.08169 0.00105 0.00536 -0.00005 0.00530 2.08699 R15 2.07434 0.00145 0.00371 0.00276 0.00647 2.08081 R16 1.83333 -0.00110 -0.00603 0.00165 -0.00438 1.82895 A1 1.88256 0.00077 0.00238 0.00804 0.01035 1.89291 A2 1.88824 0.00076 0.00323 0.00565 0.00883 1.89707 A3 1.86290 -0.00027 0.00077 0.00204 0.00268 1.86557 A4 1.84758 -0.00115 -0.01381 -0.01076 -0.02432 1.82326 A5 1.90218 0.00148 0.00093 0.01385 0.01334 1.91552 A6 1.92957 0.00167 0.02543 0.02761 0.05188 1.98145 A7 2.04592 -0.00179 -0.00127 -0.02819 -0.02956 2.01636 A8 1.85103 -0.00094 -0.01529 -0.01886 -0.03333 1.81770 A9 1.88630 0.00085 0.00642 0.01838 0.02290 1.90920 A10 2.10017 0.00640 0.00893 0.03862 0.04718 2.14735 A11 2.03626 -0.00700 -0.03398 -0.00732 -0.04165 1.99461 A12 2.14622 0.00062 0.02475 -0.02943 -0.00504 2.14118 A13 1.99945 -0.00204 -0.00181 -0.01177 -0.01361 1.98584 A14 1.88614 0.00036 -0.00570 0.00841 0.00274 1.88888 A15 1.91931 0.00067 0.00302 -0.00176 0.00121 1.92051 A16 1.87654 0.00092 0.00015 0.00875 0.00888 1.88542 A17 1.91224 0.00044 0.00392 -0.00478 -0.00091 1.91133 A18 1.86480 -0.00025 0.00036 0.00259 0.00294 1.86774 A19 1.93703 -0.01197 -0.06490 -0.05235 -0.11726 1.81978 A20 1.87857 -0.00249 -0.01748 0.00266 -0.01476 1.86381 A21 1.91919 0.00005 -0.00352 0.00073 -0.00274 1.91645 A22 1.93052 -0.00045 -0.00241 -0.00457 -0.00681 1.92371 A23 1.92518 0.00141 0.00894 0.00475 0.01341 1.93859 A24 1.92504 0.00197 0.01752 0.00281 0.02014 1.94518 A25 1.88569 -0.00045 -0.00245 -0.00628 -0.00911 1.87659 A26 1.86583 0.00218 0.01256 0.00862 0.02118 1.88701 D1 -1.00658 0.00003 0.00861 0.01942 0.02838 -0.97820 D2 3.06149 0.00205 0.01872 0.05231 0.07163 3.13312 D3 0.99063 -0.00089 -0.00397 0.00481 0.00001 0.99064 D4 -3.01561 -0.00043 0.00489 0.01001 0.01517 -3.00044 D5 1.05246 0.00159 0.01500 0.04290 0.05843 1.11088 D6 -1.01840 -0.00135 -0.00769 -0.00459 -0.01320 -1.03160 D7 1.15499 0.00028 0.00109 0.00799 0.00919 1.16417 D8 -1.95262 -0.00021 0.01667 -0.05104 -0.03471 -1.98732 D9 -3.00294 0.00014 -0.00960 -0.00080 -0.01014 -3.01308 D10 0.17264 -0.00035 0.00599 -0.05983 -0.05403 0.11861 D11 -0.89560 -0.00064 -0.01405 -0.00959 -0.02334 -0.91894 D12 2.27998 -0.00113 0.00154 -0.06862 -0.06723 2.21275 D13 -2.95042 -0.00195 0.05637 -0.18408 -0.12790 -3.07832 D14 -0.85926 -0.00183 0.05126 -0.17446 -0.12338 -0.98264 D15 1.17030 -0.00155 0.05012 -0.16756 -0.11763 1.05267 D16 1.23608 -0.00036 0.07492 -0.16122 -0.08634 1.14975 D17 -2.95595 -0.00024 0.06981 -0.15161 -0.08181 -3.03776 D18 -0.92638 0.00003 0.06867 -0.14470 -0.07607 -1.00245 D19 -0.85266 0.00141 0.09079 -0.13200 -0.04100 -0.89366 D20 1.23850 0.00153 0.08568 -0.12238 -0.03647 1.20202 D21 -3.01512 0.00181 0.08454 -0.11548 -0.03073 -3.04585 D22 3.12207 -0.00026 -0.01468 0.01649 0.00114 3.12321 D23 0.01545 -0.00089 0.00133 -0.04570 -0.04369 -0.02824 D24 3.10264 -0.00022 -0.04632 -0.02976 -0.07608 3.02655 D25 1.00494 -0.00045 -0.04422 -0.03755 -0.08184 0.92310 D26 -1.07639 0.00036 -0.03734 -0.02737 -0.06471 -1.14110 D27 1.00614 -0.00005 -0.03803 -0.03923 -0.07722 0.92892 D28 -1.09155 -0.00028 -0.03593 -0.04702 -0.08298 -1.17453 D29 3.11030 0.00053 -0.02905 -0.03684 -0.06585 3.04445 D30 -1.01432 -0.00049 -0.04056 -0.04458 -0.08512 -1.09944 D31 -3.11201 -0.00072 -0.03847 -0.05237 -0.09088 3.08029 D32 1.08984 0.00009 -0.03158 -0.04219 -0.07374 1.01609 D33 3.07160 0.00000 0.00570 0.00381 0.00943 3.08103 D34 -1.11769 -0.00064 -0.00393 0.00908 0.00476 -1.11293 D35 0.96399 0.00093 0.00866 0.00607 0.01520 0.97919 Item Value Threshold Converged? Maximum Force 0.028388 0.002500 NO RMS Force 0.004673 0.001667 NO Maximum Displacement 0.275909 0.010000 NO RMS Displacement 0.085224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478352 0.000000 3 C 2.378571 1.530310 0.000000 4 C 2.459821 1.528907 2.587677 0.000000 5 O 2.913924 2.416299 1.213350 3.721289 0.000000 6 O 3.312342 2.414842 1.341888 2.749828 2.243028 7 C 3.836355 2.554655 3.181607 1.520970 4.269093 8 O 4.818296 3.757386 4.489749 2.366674 5.631879 9 H 1.019272 2.044135 2.509365 3.340589 2.585863 10 H 1.018606 2.046555 3.277362 2.675520 3.819684 11 H 2.171438 1.106272 2.095996 2.164348 2.631267 12 H 2.653218 2.143289 3.502919 1.098154 4.539603 13 H 2.711320 2.163282 2.829336 1.093756 4.012420 14 H 4.000995 3.224569 1.846977 3.724721 2.240023 15 H 4.106995 2.755231 3.470841 2.161313 4.367470 16 H 4.210327 2.856784 2.912684 2.164144 3.954778 17 H 5.663012 4.486014 5.059239 3.214785 6.149639 6 7 8 9 10 6 O 0.000000 7 C 3.023429 0.000000 8 O 4.143475 1.426375 0.000000 9 H 3.655098 4.583764 5.690656 0.000000 10 H 4.188841 4.070596 4.881573 1.636991 0.000000 11 H 3.122903 2.739252 4.012026 2.432693 2.449775 12 H 3.825501 2.133785 2.532458 3.586188 2.433596 13 H 2.616660 2.149621 2.632694 3.641684 3.053379 14 H 0.980825 3.903680 5.021208 4.150543 4.947043 15 H 3.618585 1.104389 2.094522 4.718039 4.238116 16 H 2.398892 1.101117 2.096602 4.849558 4.669930 17 H 4.614096 1.956997 0.967839 6.484229 5.764134 11 12 13 14 15 11 H 0.000000 12 H 2.531416 0.000000 13 H 3.071912 1.762140 0.000000 14 H 3.827801 4.795213 3.565033 0.000000 15 H 2.476245 2.515488 3.064409 4.418405 0.000000 16 H 3.131669 3.054449 2.479314 3.141580 1.778851 17 H 4.620992 3.445001 3.499537 5.399955 2.362899 16 17 16 H 0.000000 17 H 2.319899 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.288496 1.779352 -0.387330 2 6 0 0.516147 0.717866 0.292558 3 6 0 1.339512 -0.553451 0.074221 4 6 0 -0.909443 0.682417 -0.258798 5 8 0 2.435779 -0.724020 0.565468 6 8 0 0.741016 -1.472538 -0.698920 7 6 0 -1.812517 -0.322237 0.440115 8 8 0 -3.127086 -0.123834 -0.076691 9 1 0 2.231197 1.790971 0.000090 10 1 0 0.867440 2.680647 -0.168387 11 1 0 0.481819 0.832206 1.392370 12 1 0 -1.350763 1.680247 -0.134239 13 1 0 -0.891056 0.472308 -1.332026 14 1 0 1.392755 -2.203437 -0.754052 15 1 0 -1.785262 -0.154118 1.531292 16 1 0 -1.457065 -1.347598 0.253715 17 1 0 -3.708397 -0.791122 0.315122 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3260447 1.2223823 0.9851251 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.0158761256 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.248524749 A.U. after 13 cycles Convg = 0.3275D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008512431 RMS 0.001981197 Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.94D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00305 0.00750 0.01377 0.01384 Eigenvalues --- 0.02182 0.03386 0.03977 0.04592 0.04716 Eigenvalues --- 0.04740 0.05161 0.05358 0.05857 0.07195 Eigenvalues --- 0.08440 0.11036 0.12260 0.13539 0.15110 Eigenvalues --- 0.16000 0.16004 0.16261 0.18060 0.18183 Eigenvalues --- 0.21872 0.22522 0.24744 0.26959 0.27723 Eigenvalues --- 0.30211 0.33840 0.34314 0.34378 0.34504 Eigenvalues --- 0.34790 0.35046 0.36186 0.42085 0.43918 Eigenvalues --- 0.43961 0.51194 0.59191 0.83192 1.00934 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.943 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.76283 0.23717 Cosine: 0.943 > 0.500 Length: 1.060 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.12771597 RMS(Int)= 0.00451790 Iteration 2 RMS(Cart)= 0.00729103 RMS(Int)= 0.00014106 Iteration 3 RMS(Cart)= 0.00002032 RMS(Int)= 0.00014071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79368 -0.00246 0.00089 -0.00827 -0.00739 2.78629 R2 1.92614 0.00015 0.00028 -0.00016 0.00012 1.92627 R3 1.92489 0.00053 0.00027 0.00062 0.00089 1.92578 R4 2.89187 0.00231 -0.01070 0.02325 0.01255 2.90442 R5 2.88922 0.00254 0.00463 -0.00165 0.00298 2.89220 R6 2.09055 -0.00037 -0.00184 0.00258 0.00074 2.09129 R7 2.29290 -0.00074 0.00667 -0.01250 -0.00582 2.28708 R8 2.53580 0.00851 -0.01430 0.03406 0.01976 2.55556 R9 2.87422 0.00351 0.00262 0.00530 0.00791 2.88213 R10 2.07521 -0.00006 -0.00054 0.00081 0.00027 2.07548 R11 2.06690 0.00009 0.00053 -0.00113 -0.00060 2.06630 R12 1.85349 -0.00251 -0.00940 0.01370 0.00431 1.85780 R13 2.69546 -0.00076 0.00143 -0.00502 -0.00359 2.69187 R14 2.08699 0.00003 -0.00126 0.00208 0.00082 2.08782 R15 2.08081 -0.00246 -0.00153 -0.00216 -0.00370 2.07711 R16 1.82895 0.00100 0.00104 0.00006 0.00110 1.83005 A1 1.89291 0.00010 -0.00246 0.00557 0.00312 1.89603 A2 1.89707 0.00089 -0.00209 0.00944 0.00735 1.90442 A3 1.86557 -0.00043 -0.00063 -0.00081 -0.00144 1.86413 A4 1.82326 -0.00139 0.00577 -0.00761 -0.00193 1.82133 A5 1.91552 -0.00045 -0.00316 0.00489 0.00196 1.91748 A6 1.98145 -0.00053 -0.01231 -0.00045 -0.01254 1.96891 A7 2.01636 0.00354 0.00701 0.00666 0.01367 2.03003 A8 1.81770 0.00026 0.00791 -0.00280 0.00497 1.82267 A9 1.90920 -0.00130 -0.00543 -0.00114 -0.00625 1.90295 A10 2.14735 -0.00232 -0.01119 0.01124 -0.00051 2.14684 A11 1.99461 0.00553 0.00988 -0.00153 0.00779 2.00240 A12 2.14118 -0.00318 0.00120 -0.00922 -0.00857 2.13261 A13 1.98584 0.00503 0.00323 0.01082 0.01396 1.99980 A14 1.88888 -0.00119 -0.00065 -0.00760 -0.00821 1.88067 A15 1.92051 -0.00215 -0.00029 -0.00047 -0.00098 1.91953 A16 1.88542 -0.00277 -0.00211 -0.01546 -0.01749 1.86793 A17 1.91133 0.00001 0.00022 0.01281 0.01294 1.92427 A18 1.86774 0.00083 -0.00070 -0.00143 -0.00207 1.86567 A19 1.81978 0.00597 0.02781 -0.01621 0.01160 1.83138 A20 1.86381 0.00140 0.00350 -0.00037 0.00312 1.86693 A21 1.91645 -0.00007 0.00065 0.00063 0.00128 1.91773 A22 1.92371 0.00031 0.00162 -0.00034 0.00127 1.92498 A23 1.93859 -0.00085 -0.00318 0.00096 -0.00221 1.93638 A24 1.94518 -0.00098 -0.00478 0.00159 -0.00318 1.94200 A25 1.87659 0.00019 0.00216 -0.00243 -0.00024 1.87635 A26 1.88701 -0.00081 -0.00502 0.00414 -0.00088 1.88613 D1 -0.97820 0.00120 -0.00673 0.01006 0.00327 -0.97493 D2 3.13312 -0.00195 -0.01699 0.00399 -0.01310 3.12002 D3 0.99064 0.00046 -0.00000 0.00212 0.00228 0.99291 D4 -3.00044 0.00118 -0.00360 0.00297 -0.00069 -3.00113 D5 1.11088 -0.00197 -0.01386 -0.00310 -0.01706 1.09383 D6 -1.03160 0.00044 0.00313 -0.00497 -0.00168 -1.03328 D7 1.16417 -0.00154 -0.00218 -0.04257 -0.04480 1.11937 D8 -1.98732 0.00072 0.00823 0.01125 0.01958 -1.96774 D9 -3.01308 -0.00102 0.00240 -0.03795 -0.03565 -3.04873 D10 0.11861 0.00124 0.01281 0.01587 0.02873 0.14735 D11 -0.91894 -0.00045 0.00553 -0.03754 -0.03208 -0.95102 D12 2.21275 0.00180 0.01594 0.01628 0.03230 2.24506 D13 -3.07832 0.00245 0.03034 0.16357 0.19395 -2.88437 D14 -0.98264 0.00131 0.02926 0.14558 0.17488 -0.80776 D15 1.05267 0.00044 0.02790 0.13925 0.16721 1.21988 D16 1.14975 0.00224 0.02048 0.16543 0.18589 1.33564 D17 -3.03776 0.00110 0.01940 0.14744 0.16682 -2.87094 D18 -1.00245 0.00023 0.01804 0.14112 0.15915 -0.84330 D19 -0.89366 0.00058 0.00972 0.16556 0.17525 -0.71841 D20 1.20202 -0.00057 0.00865 0.14757 0.15618 1.35820 D21 -3.04585 -0.00144 0.00729 0.14125 0.14851 -2.89734 D22 3.12321 -0.00126 -0.00027 -0.03897 -0.03898 3.08423 D23 -0.02824 0.00099 0.01036 0.01476 0.02487 -0.00338 D24 3.02655 -0.00047 0.01805 -0.06160 -0.04362 2.98293 D25 0.92310 -0.00023 0.01941 -0.06289 -0.04355 0.87955 D26 -1.14110 -0.00062 0.01535 -0.06009 -0.04481 -1.18592 D27 0.92892 -0.00020 0.01831 -0.04804 -0.02973 0.89918 D28 -1.17453 0.00003 0.01968 -0.04933 -0.02966 -1.20420 D29 3.04445 -0.00035 0.01562 -0.04654 -0.03093 3.01352 D30 -1.09944 0.00034 0.02019 -0.04464 -0.02437 -1.12381 D31 3.08029 0.00058 0.02155 -0.04593 -0.02430 3.05599 D32 1.01609 0.00019 0.01749 -0.04314 -0.02557 0.99052 D33 3.08103 0.00008 -0.00224 0.00004 -0.00219 3.07884 D34 -1.11293 0.00036 -0.00113 0.00113 0.00002 -1.11291 D35 0.97919 -0.00062 -0.00361 -0.00023 -0.00387 0.97532 Item Value Threshold Converged? Maximum Force 0.008512 0.002500 NO RMS Force 0.001981 0.001667 NO Maximum Displacement 0.325612 0.010000 NO RMS Displacement 0.128108 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474443 0.000000 3 C 2.379047 1.536951 0.000000 4 C 2.459648 1.530486 2.605757 0.000000 5 O 2.892768 2.419385 1.210268 3.734773 0.000000 6 O 3.316311 2.435165 1.352345 2.791335 2.244416 7 C 3.830617 2.571072 3.321445 1.525158 4.400503 8 O 4.796366 3.765868 4.604274 2.371338 5.742254 9 H 1.019336 2.042914 2.508644 3.341882 2.560647 10 H 1.019078 2.048560 3.282678 2.673380 3.806297 11 H 2.159594 1.106663 2.105871 2.161403 2.650631 12 H 2.571371 2.138648 3.500707 1.098298 4.533973 13 H 2.789949 2.163722 2.784851 1.093440 3.969674 14 H 4.000333 3.248862 1.865582 3.768740 2.251600 15 H 4.039588 2.758899 3.629617 2.166248 4.524499 16 H 4.277222 2.896438 3.108229 2.167278 4.144812 17 H 5.643403 4.497997 5.208701 3.219457 6.300785 6 7 8 9 10 6 O 0.000000 7 C 3.283363 0.000000 8 O 4.368887 1.424474 0.000000 9 H 3.656104 4.583838 5.673785 0.000000 10 H 4.200081 4.003542 4.798384 1.636548 0.000000 11 H 3.155683 2.685660 3.972592 2.422057 2.442738 12 H 3.834320 2.124435 2.509390 3.523172 2.354189 13 H 2.534660 2.162466 2.660787 3.703933 3.158805 14 H 0.983103 4.183465 5.275290 4.146900 4.953457 15 H 3.909172 1.104825 2.091655 4.657391 4.088348 16 H 2.764224 1.099161 2.091217 4.923370 4.669860 17 H 4.906000 1.955152 0.968423 6.470061 5.666738 11 12 13 14 15 11 H 0.000000 12 H 2.585152 0.000000 13 H 3.060548 1.760652 0.000000 14 H 3.871064 4.804364 3.485257 0.000000 15 H 2.411927 2.517762 3.074255 4.746730 0.000000 16 H 3.060769 3.045809 2.485194 3.534950 1.777474 17 H 4.566007 3.424942 3.525523 5.740714 2.359214 16 17 16 H 0.000000 17 H 2.312633 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.181269 1.799504 -0.393770 2 6 0 0.466910 0.690996 0.265688 3 6 0 1.405655 -0.515501 0.106497 4 6 0 -0.933453 0.544799 -0.334310 5 8 0 2.503351 -0.568117 0.613492 6 8 0 0.937868 -1.493474 -0.701948 7 6 0 -1.888114 -0.316946 0.485523 8 8 0 -3.181346 -0.170927 -0.093575 9 1 0 2.102035 1.893440 0.033327 10 1 0 0.683345 2.670529 -0.215147 11 1 0 0.377990 0.828737 1.360140 12 1 0 -1.377706 1.547339 -0.396036 13 1 0 -0.863872 0.164528 -1.357131 14 1 0 1.662701 -2.156353 -0.743165 15 1 0 -1.886650 0.018148 1.538305 16 1 0 -1.561413 -1.366346 0.472091 17 1 0 -3.790282 -0.756502 0.379862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3735357 1.1622286 0.9579724 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.1710427832 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.248802529 A.U. after 13 cycles Convg = 0.5819D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005500149 RMS 0.001155176 Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.48D-01 RLast= 5.32D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00231 0.00387 0.00750 0.01363 0.01377 Eigenvalues --- 0.02479 0.03601 0.03978 0.04524 0.04601 Eigenvalues --- 0.04741 0.05217 0.05343 0.05839 0.07237 Eigenvalues --- 0.08588 0.11069 0.12495 0.13557 0.15776 Eigenvalues --- 0.16000 0.16012 0.16547 0.18280 0.18681 Eigenvalues --- 0.22141 0.22726 0.24510 0.27027 0.27778 Eigenvalues --- 0.30961 0.33640 0.34313 0.34377 0.34505 Eigenvalues --- 0.34646 0.35415 0.36581 0.42034 0.43918 Eigenvalues --- 0.43967 0.51206 0.56879 0.81198 1.01270 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.909 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.62778 0.37222 Cosine: 0.909 > 0.500 Length: 1.101 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05424278 RMS(Int)= 0.00082253 Iteration 2 RMS(Cart)= 0.00147120 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78629 -0.00087 0.00275 -0.00297 -0.00022 2.78607 R2 1.92627 -0.00011 -0.00005 -0.00003 -0.00008 1.92619 R3 1.92578 -0.00018 -0.00033 0.00013 -0.00020 1.92557 R4 2.90442 -0.00366 -0.00467 -0.00388 -0.00855 2.89586 R5 2.89220 0.00018 -0.00111 0.00373 0.00262 2.89482 R6 2.09129 -0.00021 -0.00028 -0.00081 -0.00109 2.09020 R7 2.28708 0.00310 0.00217 0.00227 0.00444 2.29151 R8 2.55556 -0.00018 -0.00736 0.00097 -0.00639 2.54917 R9 2.88213 -0.00045 -0.00295 0.00308 0.00013 2.88227 R10 2.07548 -0.00012 -0.00010 -0.00026 -0.00037 2.07512 R11 2.06630 -0.00011 0.00022 0.00006 0.00028 2.06658 R12 1.85780 -0.00550 -0.00160 -0.00559 -0.00719 1.85060 R13 2.69187 -0.00039 0.00134 -0.00063 0.00071 2.69257 R14 2.08782 -0.00062 -0.00031 -0.00093 -0.00123 2.08658 R15 2.07711 0.00098 0.00138 -0.00094 0.00044 2.07755 R16 1.83005 0.00046 -0.00041 0.00106 0.00065 1.83070 A1 1.89603 0.00007 -0.00116 0.00038 -0.00078 1.89525 A2 1.90442 -0.00046 -0.00274 0.00018 -0.00255 1.90187 A3 1.86413 0.00026 0.00054 0.00065 0.00120 1.86533 A4 1.82133 0.00159 0.00072 0.00397 0.00470 1.82604 A5 1.91748 0.00024 -0.00073 -0.00046 -0.00117 1.91631 A6 1.96891 -0.00054 0.00467 -0.00719 -0.00252 1.96638 A7 2.03003 -0.00234 -0.00509 0.00289 -0.00219 2.02784 A8 1.82267 0.00024 -0.00185 0.00353 0.00169 1.82435 A9 1.90295 0.00074 0.00233 -0.00278 -0.00043 1.90252 A10 2.14684 -0.00058 0.00019 -0.00521 -0.00495 2.14189 A11 2.00240 -0.00134 -0.00290 0.00460 0.00177 2.00417 A12 2.13261 0.00201 0.00319 0.00103 0.00430 2.13691 A13 1.99980 -0.00201 -0.00520 0.00344 -0.00173 1.99807 A14 1.88067 0.00071 0.00305 0.00029 0.00333 1.88400 A15 1.91953 0.00092 0.00037 -0.00087 -0.00043 1.91910 A16 1.86793 0.00115 0.00651 -0.00175 0.00473 1.87265 A17 1.92427 -0.00026 -0.00482 -0.00053 -0.00531 1.91896 A18 1.86567 -0.00039 0.00077 -0.00087 -0.00011 1.86556 A19 1.83138 0.00245 -0.00432 0.02020 0.01588 1.84726 A20 1.86693 0.00077 -0.00116 0.00340 0.00224 1.86917 A21 1.91773 -0.00033 -0.00048 -0.00077 -0.00125 1.91648 A22 1.92498 -0.00026 -0.00047 0.00051 0.00004 1.92502 A23 1.93638 -0.00002 0.00082 -0.00135 -0.00053 1.93585 A24 1.94200 -0.00033 0.00118 -0.00278 -0.00160 1.94040 A25 1.87635 0.00016 0.00009 0.00096 0.00105 1.87740 A26 1.88613 -0.00060 0.00033 -0.00359 -0.00326 1.88287 D1 -0.97493 -0.00080 -0.00122 -0.00178 -0.00299 -0.97792 D2 3.12002 0.00088 0.00488 -0.00749 -0.00262 3.11740 D3 0.99291 0.00013 -0.00085 0.00134 0.00049 0.99341 D4 -3.00113 -0.00091 0.00026 -0.00286 -0.00260 -3.00372 D5 1.09383 0.00078 0.00635 -0.00858 -0.00223 1.09160 D6 -1.03328 0.00003 0.00063 0.00026 0.00088 -1.03239 D7 1.11937 0.00055 0.01668 -0.01065 0.00603 1.12540 D8 -1.96774 -0.00133 -0.00729 -0.01924 -0.02652 -1.99426 D9 -3.04873 0.00062 0.01327 -0.00658 0.00668 -3.04204 D10 0.14735 -0.00126 -0.01069 -0.01518 -0.02586 0.12148 D11 -0.95102 0.00036 0.01194 -0.00584 0.00608 -0.94494 D12 2.24506 -0.00153 -0.01202 -0.01444 -0.02647 2.21859 D13 -2.88437 -0.00089 -0.07219 -0.00000 -0.07220 -2.95657 D14 -0.80776 -0.00019 -0.06509 0.00012 -0.06497 -0.87273 D15 1.21988 0.00024 -0.06224 -0.00122 -0.06346 1.15642 D16 1.33564 -0.00157 -0.06919 -0.00679 -0.07597 1.25967 D17 -2.87094 -0.00087 -0.06209 -0.00666 -0.06874 -2.93968 D18 -0.84330 -0.00044 -0.05924 -0.00800 -0.06723 -0.91053 D19 -0.71841 -0.00091 -0.06523 -0.01117 -0.07641 -0.79482 D20 1.35820 -0.00021 -0.05813 -0.01104 -0.06918 1.28902 D21 -2.89734 0.00022 -0.05528 -0.01238 -0.06767 -2.96501 D22 3.08423 0.00105 0.01451 0.00563 0.02016 3.10439 D23 -0.00338 -0.00073 -0.00926 -0.00268 -0.01196 -0.01533 D24 2.98293 0.00058 0.01623 0.02086 0.03712 3.02005 D25 0.87955 0.00034 0.01621 0.02089 0.03712 0.91667 D26 -1.18592 0.00051 0.01668 0.01987 0.03658 -1.14934 D27 0.89918 0.00011 0.01107 0.01961 0.03068 0.92986 D28 -1.20420 -0.00013 0.01104 0.01964 0.03068 -1.17351 D29 3.01352 0.00004 0.01151 0.01863 0.03014 3.04366 D30 -1.12381 0.00006 0.00907 0.02190 0.03095 -1.09286 D31 3.05599 -0.00018 0.00905 0.02193 0.03095 3.08695 D32 0.99052 -0.00001 0.00952 0.02092 0.03041 1.02093 D33 3.07884 -0.00009 0.00082 -0.00356 -0.00274 3.07609 D34 -1.11291 -0.00003 -0.00001 -0.00317 -0.00318 -1.11609 D35 0.97532 -0.00007 0.00144 -0.00471 -0.00327 0.97206 Item Value Threshold Converged? Maximum Force 0.005500 0.002500 NO RMS Force 0.001155 0.001667 YES Maximum Displacement 0.163716 0.010000 NO RMS Displacement 0.054223 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474325 0.000000 3 C 2.379664 1.532425 0.000000 4 C 2.459686 1.531871 2.601316 0.000000 5 O 2.894165 2.414067 1.212616 3.731402 0.000000 6 O 3.328022 2.429856 1.348965 2.783451 2.246075 7 C 3.837891 2.570869 3.273489 1.525229 4.359158 8 O 4.813319 3.770731 4.561423 2.373654 5.704977 9 H 1.019296 2.042236 2.512068 3.341931 2.564210 10 H 1.018970 2.046607 3.280955 2.669819 3.805878 11 H 2.157283 1.106087 2.102885 2.161868 2.643009 12 H 2.601432 2.142202 3.504518 1.098105 4.536497 13 H 2.759355 2.164737 2.806635 1.093588 3.989672 14 H 4.020952 3.247631 1.870801 3.758461 2.268169 15 H 4.074906 2.771711 3.587707 2.164909 4.488912 16 H 4.252886 2.879101 3.031037 2.167540 4.073470 17 H 5.658096 4.498871 5.148777 3.220171 6.245229 6 7 8 9 10 6 O 0.000000 7 C 3.184070 0.000000 8 O 4.275104 1.424848 0.000000 9 H 3.669689 4.589711 5.689237 0.000000 10 H 4.206461 4.030505 4.838686 1.637155 0.000000 11 H 3.142346 2.712605 3.999300 2.418984 2.437732 12 H 3.843141 2.127913 2.530182 3.544936 2.376776 13 H 2.583108 2.158790 2.644427 3.681668 3.112915 14 H 0.979296 4.073944 5.163378 4.173997 4.968478 15 H 3.807900 1.104173 2.091106 4.692839 4.148402 16 H 2.616534 1.099392 2.090604 4.896145 4.668227 17 H 4.779327 1.953541 0.968766 6.482819 5.712020 11 12 13 14 15 11 H 0.000000 12 H 2.559736 0.000000 13 H 3.065710 1.760542 0.000000 14 H 3.862137 4.812428 3.527078 0.000000 15 H 2.452591 2.507979 3.071271 4.633426 0.000000 16 H 3.084713 3.049712 2.491785 3.371925 1.777816 17 H 4.596627 3.442730 3.510898 5.586897 2.357551 16 17 16 H 0.000000 17 H 2.308165 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.229818 1.792474 -0.389937 2 6 0 0.491942 0.701757 0.273018 3 6 0 1.380155 -0.533485 0.089767 4 6 0 -0.924059 0.607799 -0.303821 5 8 0 2.482940 -0.627207 0.585266 6 8 0 0.852055 -1.500536 -0.688454 7 6 0 -1.863175 -0.309687 0.472456 8 8 0 -3.161870 -0.155067 -0.092943 9 1 0 2.159698 1.853636 0.023035 10 1 0 0.760902 2.675890 -0.195018 11 1 0 0.426270 0.836165 1.368942 12 1 0 -1.363467 1.614025 -0.287568 13 1 0 -0.880463 0.297047 -1.351421 14 1 0 1.533858 -2.201337 -0.743625 15 1 0 -1.862212 -0.029088 1.540379 16 1 0 -1.521335 -1.352273 0.403008 17 1 0 -3.756142 -0.777206 0.352357 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3470454 1.1845766 0.9656702 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.9953840316 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.249235550 A.U. after 12 cycles Convg = 0.5715D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002359710 RMS 0.000435141 Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.38D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.00351 0.00751 0.01209 0.01377 Eigenvalues --- 0.02645 0.03560 0.03978 0.04537 0.04601 Eigenvalues --- 0.04739 0.05225 0.05334 0.05846 0.07199 Eigenvalues --- 0.08585 0.11080 0.12457 0.13569 0.15873 Eigenvalues --- 0.15998 0.16030 0.16547 0.18176 0.18350 Eigenvalues --- 0.22114 0.22579 0.24790 0.27197 0.27723 Eigenvalues --- 0.30279 0.33781 0.34314 0.34380 0.34510 Eigenvalues --- 0.34696 0.35141 0.35932 0.41922 0.43916 Eigenvalues --- 0.43961 0.51204 0.58119 0.76053 1.01739 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.83080 0.17891 0.07365 -0.31864 0.24105 DIIS coeff's: -0.00576 Cosine: 0.568 > 0.500 Length: 1.306 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01711382 RMS(Int)= 0.00012515 Iteration 2 RMS(Cart)= 0.00015710 RMS(Int)= 0.00005520 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78607 -0.00056 -0.00051 -0.00168 -0.00219 2.78388 R2 1.92619 -0.00007 0.00008 -0.00030 -0.00022 1.92597 R3 1.92557 -0.00008 0.00014 -0.00032 -0.00018 1.92539 R4 2.89586 -0.00126 -0.00009 -0.00223 -0.00232 2.89354 R5 2.89482 -0.00048 -0.00044 0.00016 -0.00028 2.89454 R6 2.09020 0.00004 0.00007 -0.00009 -0.00002 2.09018 R7 2.29151 -0.00026 -0.00007 -0.00019 -0.00026 2.29126 R8 2.54917 0.00146 0.00046 0.00281 0.00327 2.55244 R9 2.88227 -0.00028 0.00022 -0.00004 0.00018 2.88245 R10 2.07512 0.00005 -0.00001 0.00012 0.00011 2.07523 R11 2.06658 -0.00001 -0.00021 0.00030 0.00010 2.06668 R12 1.85060 -0.00236 0.00018 -0.00351 -0.00333 1.84728 R13 2.69257 -0.00025 -0.00053 0.00002 -0.00052 2.69206 R14 2.08658 -0.00011 -0.00006 -0.00024 -0.00030 2.08629 R15 2.07755 0.00017 0.00019 -0.00040 -0.00021 2.07734 R16 1.83070 0.00011 0.00018 0.00012 0.00031 1.83101 A1 1.89525 0.00001 0.00017 0.00037 0.00054 1.89579 A2 1.90187 0.00004 0.00075 -0.00013 0.00062 1.90249 A3 1.86533 0.00004 -0.00031 0.00135 0.00105 1.86638 A4 1.82604 0.00066 0.00145 0.00143 0.00285 1.82889 A5 1.91631 0.00001 0.00077 -0.00115 -0.00021 1.91610 A6 1.96638 -0.00013 -0.00234 0.00252 0.00034 1.96673 A7 2.02784 -0.00083 -0.00166 0.00013 -0.00151 2.02633 A8 1.82435 0.00004 0.00139 -0.00195 -0.00069 1.82366 A9 1.90252 0.00023 -0.00015 -0.00076 -0.00069 1.90182 A10 2.14189 0.00012 -0.00081 0.00073 -0.00004 2.14185 A11 2.00417 -0.00071 0.00007 -0.00134 -0.00124 2.00293 A12 2.13691 0.00060 0.00069 0.00050 0.00122 2.13813 A13 1.99807 -0.00072 -0.00138 0.00107 -0.00030 1.99777 A14 1.88400 0.00019 0.00158 -0.00127 0.00032 1.88431 A15 1.91910 0.00024 -0.00057 -0.00016 -0.00070 1.91839 A16 1.87265 0.00038 0.00054 0.00079 0.00132 1.87398 A17 1.91896 0.00005 -0.00016 -0.00090 -0.00105 1.91790 A18 1.86556 -0.00009 0.00011 0.00046 0.00057 1.86613 A19 1.84726 0.00019 0.00253 0.00109 0.00362 1.85088 A20 1.86917 0.00010 0.00079 -0.00022 0.00056 1.86973 A21 1.91648 -0.00009 0.00084 -0.00219 -0.00135 1.91513 A22 1.92502 -0.00014 -0.00048 0.00006 -0.00043 1.92459 A23 1.93585 0.00002 0.00026 -0.00046 -0.00018 1.93568 A24 1.94040 0.00002 -0.00125 0.00181 0.00056 1.94097 A25 1.87740 0.00008 -0.00017 0.00092 0.00078 1.87818 A26 1.88287 -0.00017 -0.00047 -0.00080 -0.00127 1.88160 D1 -0.97792 -0.00026 -0.00017 0.00229 0.00205 -0.97588 D2 3.11740 0.00032 0.00038 0.00190 0.00220 3.11960 D3 0.99341 0.00011 0.00089 0.00197 0.00301 0.99641 D4 -3.00372 -0.00033 -0.00032 0.00056 0.00016 -3.00356 D5 1.09160 0.00025 0.00023 0.00016 0.00032 1.09192 D6 -1.03239 0.00004 0.00074 0.00023 0.00112 -1.03127 D7 1.12540 -0.00019 -0.00048 -0.02215 -0.02262 1.10278 D8 -1.99426 -0.00030 -0.00351 -0.01624 -0.01981 -2.01407 D9 -3.04204 -0.00019 0.00076 -0.02248 -0.02170 -3.06375 D10 0.12148 -0.00030 -0.00227 -0.01657 -0.01889 0.10259 D11 -0.94494 -0.00036 0.00073 -0.02476 -0.02395 -0.96889 D12 2.21859 -0.00046 -0.00229 -0.01885 -0.02114 2.19745 D13 -2.95657 -0.00018 -0.02091 0.00312 -0.01778 -2.97435 D14 -0.87273 -0.00001 -0.01997 0.00390 -0.01607 -0.88880 D15 1.15642 0.00012 -0.01925 0.00365 -0.01559 1.14083 D16 1.25967 -0.00049 -0.02235 0.00203 -0.02032 1.23935 D17 -2.93968 -0.00032 -0.02141 0.00281 -0.01861 -2.95828 D18 -0.91053 -0.00020 -0.02069 0.00256 -0.01813 -0.92866 D19 -0.79482 -0.00018 -0.02296 0.00502 -0.01795 -0.81276 D20 1.28902 -0.00001 -0.02202 0.00579 -0.01624 1.27279 D21 -2.96501 0.00011 -0.02130 0.00554 -0.01576 -2.98078 D22 3.10439 0.00011 0.00136 -0.00142 -0.00018 3.10422 D23 -0.01533 0.00001 -0.00194 0.00447 0.00264 -0.01269 D24 3.02005 0.00011 0.00467 0.00135 0.00603 3.02608 D25 0.91667 0.00008 0.00338 0.00328 0.00667 0.92335 D26 -1.14934 0.00012 0.00335 0.00345 0.00681 -1.14253 D27 0.92986 0.00005 0.00315 0.00174 0.00488 0.93475 D28 -1.17351 0.00002 0.00186 0.00367 0.00553 -1.16798 D29 3.04366 0.00006 0.00182 0.00384 0.00567 3.04933 D30 -1.09286 -0.00008 0.00282 0.00122 0.00403 -1.08883 D31 3.08695 -0.00011 0.00153 0.00315 0.00467 3.09162 D32 1.02093 -0.00007 0.00149 0.00332 0.00481 1.02574 D33 3.07609 -0.00004 -0.00081 -0.00138 -0.00218 3.07391 D34 -1.11609 -0.00009 0.00083 -0.00443 -0.00358 -1.11966 D35 0.97206 0.00005 0.00006 -0.00238 -0.00234 0.96971 Item Value Threshold Converged? Maximum Force 0.002360 0.002500 YES RMS Force 0.000435 0.001667 YES Maximum Displacement 0.056623 0.010000 NO RMS Displacement 0.017131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473165 0.000000 3 C 2.380390 1.531196 0.000000 4 C 2.458444 1.531724 2.598925 0.000000 5 O 2.885353 2.412811 1.212480 3.729963 0.000000 6 O 3.338707 2.429254 1.350694 2.777952 2.248248 7 C 3.838110 2.570582 3.259553 1.525327 4.354902 8 O 4.815069 3.770979 4.549396 2.374010 5.700007 9 H 1.019180 2.041508 2.513050 3.341014 2.554233 10 H 1.018874 2.045946 3.281242 2.669101 3.799124 11 H 2.156493 1.106076 2.101282 2.161217 2.649169 12 H 2.607608 2.142352 3.504129 1.098163 4.535543 13 H 2.750359 2.164133 2.810704 1.093639 3.988788 14 H 4.030514 3.247163 1.873481 3.751748 2.274039 15 H 4.080592 2.772849 3.572727 2.163887 4.487562 16 H 4.245508 2.875268 3.010477 2.167229 4.064119 17 H 5.659187 4.498116 5.131748 3.220016 6.237647 6 7 8 9 10 6 O 0.000000 7 C 3.146948 0.000000 8 O 4.242447 1.424575 0.000000 9 H 3.680616 4.590237 5.691140 0.000000 10 H 4.214481 4.036887 4.846840 1.637622 0.000000 11 H 3.134602 2.718428 4.003749 2.419632 2.437033 12 H 3.842698 2.129034 2.534176 3.549764 2.382683 13 H 2.595787 2.158149 2.642186 3.674142 3.101427 14 H 0.977537 4.037041 5.127584 4.185574 4.975858 15 H 3.766753 1.104016 2.090623 4.699449 4.161880 16 H 2.563723 1.099279 2.090672 4.888608 4.667579 17 H 4.734765 1.952561 0.968928 6.484021 5.721600 11 12 13 14 15 11 H 0.000000 12 H 2.552680 0.000000 13 H 3.065837 1.761000 0.000000 14 H 3.857231 4.810622 3.534824 0.000000 15 H 2.459857 2.505799 3.070099 4.592722 0.000000 16 H 3.090912 3.050432 2.492305 3.319734 1.778105 17 H 4.602279 3.446553 3.508255 5.537633 2.357469 16 17 16 H 0.000000 17 H 2.306591 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.243675 1.788882 -0.387225 2 6 0 0.499361 0.704027 0.275573 3 6 0 1.372481 -0.539882 0.088721 4 6 0 -0.919234 0.623743 -0.296548 5 8 0 2.484692 -0.636970 0.561656 6 8 0 0.819144 -1.510618 -0.670135 7 6 0 -1.856603 -0.306254 0.467041 8 8 0 -3.156084 -0.145304 -0.094081 9 1 0 2.176241 1.840195 0.020716 10 1 0 0.783747 2.676150 -0.188917 11 1 0 0.437844 0.836789 1.371927 12 1 0 -1.356085 1.630662 -0.261400 13 1 0 -0.880274 0.330240 -1.349347 14 1 0 1.489580 -2.219188 -0.733563 15 1 0 -1.854397 -0.040018 1.538472 16 1 0 -1.512903 -1.346971 0.382221 17 1 0 -3.747528 -0.776697 0.342220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3501211 1.1917727 0.9669421 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3061681927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.249290660 A.U. after 11 cycles Convg = 0.6078D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000843382 RMS 0.000157835 Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 7.67D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00488 0.00582 0.00772 0.01377 Eigenvalues --- 0.02603 0.03518 0.03978 0.04511 0.04606 Eigenvalues --- 0.04746 0.05202 0.05331 0.05856 0.07187 Eigenvalues --- 0.08577 0.11079 0.12447 0.13571 0.15887 Eigenvalues --- 0.15999 0.16020 0.17124 0.18381 0.19417 Eigenvalues --- 0.22280 0.22833 0.25035 0.27133 0.27895 Eigenvalues --- 0.31851 0.33840 0.34329 0.34365 0.34519 Eigenvalues --- 0.34931 0.35131 0.35934 0.42179 0.43911 Eigenvalues --- 0.43952 0.51236 0.57743 0.71470 1.02115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.25785 0.05209 -0.19209 -0.05708 -0.07957 DIIS coeff's: 0.01256 0.00624 Cosine: 0.955 > 0.500 Length: 0.958 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01672913 RMS(Int)= 0.00022845 Iteration 2 RMS(Cart)= 0.00031128 RMS(Int)= 0.00001352 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78388 -0.00016 -0.00185 -0.00122 -0.00307 2.78081 R2 1.92597 -0.00003 -0.00010 -0.00019 -0.00029 1.92568 R3 1.92539 -0.00006 -0.00002 -0.00027 -0.00029 1.92510 R4 2.89354 -0.00042 0.00004 -0.00222 -0.00217 2.89137 R5 2.89454 -0.00010 0.00021 -0.00058 -0.00037 2.89417 R6 2.09018 0.00021 0.00007 0.00074 0.00082 2.09100 R7 2.29126 -0.00044 -0.00098 -0.00017 -0.00115 2.29010 R8 2.55244 0.00017 0.00351 0.00163 0.00515 2.55759 R9 2.88245 -0.00012 0.00066 -0.00052 0.00014 2.88259 R10 2.07523 0.00001 0.00004 0.00008 0.00013 2.07535 R11 2.06668 0.00001 -0.00011 0.00017 0.00006 2.06674 R12 1.84728 -0.00084 -0.00136 -0.00225 -0.00361 1.84366 R13 2.69206 0.00006 -0.00077 0.00021 -0.00056 2.69150 R14 2.08629 0.00007 -0.00019 0.00022 0.00003 2.08631 R15 2.07734 -0.00007 -0.00006 -0.00049 -0.00055 2.07678 R16 1.83101 -0.00005 0.00031 -0.00010 0.00021 1.83122 A1 1.89579 0.00003 0.00082 0.00045 0.00126 1.89705 A2 1.90249 0.00000 0.00068 0.00060 0.00127 1.90376 A3 1.86638 0.00002 0.00061 0.00103 0.00162 1.86800 A4 1.82889 -0.00001 0.00092 0.00161 0.00253 1.83142 A5 1.91610 0.00004 0.00059 -0.00034 0.00023 1.91633 A6 1.96673 -0.00000 0.00021 -0.00065 -0.00046 1.96627 A7 2.02633 0.00000 -0.00121 0.00071 -0.00050 2.02583 A8 1.82366 0.00006 -0.00063 0.00112 0.00049 1.82416 A9 1.90182 -0.00008 0.00014 -0.00229 -0.00218 1.89964 A10 2.14185 0.00015 0.00095 -0.00010 0.00079 2.14264 A11 2.00293 -0.00002 -0.00042 -0.00053 -0.00101 2.00192 A12 2.13813 -0.00013 -0.00031 0.00080 0.00043 2.13856 A13 1.99777 -0.00012 0.00025 -0.00035 -0.00011 1.99766 A14 1.88431 0.00003 0.00049 -0.00077 -0.00028 1.88404 A15 1.91839 0.00002 -0.00045 -0.00002 -0.00047 1.91792 A16 1.87398 0.00002 0.00029 -0.00039 -0.00009 1.87389 A17 1.91790 0.00007 -0.00057 0.00102 0.00045 1.91835 A18 1.86613 -0.00001 0.00003 0.00051 0.00055 1.86668 A19 1.85088 -0.00040 0.00204 -0.00119 0.00084 1.85172 A20 1.86973 -0.00006 0.00081 -0.00056 0.00025 1.86999 A21 1.91513 0.00003 -0.00065 -0.00027 -0.00091 1.91422 A22 1.92459 -0.00001 -0.00030 -0.00030 -0.00060 1.92399 A23 1.93568 0.00001 0.00009 -0.00020 -0.00010 1.93558 A24 1.94097 0.00002 -0.00001 0.00034 0.00033 1.94130 A25 1.87818 0.00002 0.00002 0.00097 0.00099 1.87917 A26 1.88160 0.00005 -0.00053 -0.00023 -0.00076 1.88084 D1 -0.97588 0.00005 0.00144 0.00753 0.00897 -0.96691 D2 3.11960 0.00003 0.00198 0.00585 0.00785 3.12745 D3 0.99641 0.00011 0.00132 0.00946 0.01078 1.00719 D4 -3.00356 0.00000 -0.00008 0.00573 0.00564 -2.99792 D5 1.09192 -0.00002 0.00047 0.00405 0.00452 1.09644 D6 -1.03127 0.00007 -0.00020 0.00766 0.00745 -1.02382 D7 1.10278 -0.00009 -0.00871 -0.02336 -0.03207 1.07071 D8 -2.01407 -0.00035 -0.01364 -0.03116 -0.04481 -2.05888 D9 -3.06375 -0.00005 -0.00804 -0.02217 -0.03022 -3.09397 D10 0.10259 -0.00031 -0.01298 -0.02998 -0.04296 0.05964 D11 -0.96889 -0.00011 -0.00906 -0.02384 -0.03289 -1.00178 D12 2.19745 -0.00037 -0.01399 -0.03164 -0.04563 2.15182 D13 -2.97435 0.00005 -0.01370 0.01489 0.00119 -2.97316 D14 -0.88880 0.00001 -0.01283 0.01364 0.00080 -0.88799 D15 1.14083 0.00003 -0.01276 0.01381 0.00105 1.14188 D16 1.23935 0.00004 -0.01452 0.01257 -0.00195 1.23740 D17 -2.95828 0.00000 -0.01365 0.01131 -0.00234 -2.96062 D18 -0.92866 0.00001 -0.01358 0.01149 -0.00209 -0.93075 D19 -0.81276 0.00002 -0.01303 0.01235 -0.00068 -0.81344 D20 1.27279 -0.00002 -0.01216 0.01109 -0.00106 1.27173 D21 -2.98078 -0.00001 -0.01208 0.01127 -0.00081 -2.98159 D22 3.10422 0.00018 0.00214 0.00618 0.00832 3.11254 D23 -0.01269 -0.00008 -0.00279 -0.00159 -0.00439 -0.01708 D24 3.02608 -0.00002 0.00477 -0.00820 -0.00343 3.02265 D25 0.92335 -0.00001 0.00453 -0.00747 -0.00294 0.92041 D26 -1.14253 -0.00004 0.00508 -0.00831 -0.00323 -1.14576 D27 0.93475 0.00001 0.00379 -0.00674 -0.00295 0.93180 D28 -1.16798 0.00002 0.00355 -0.00601 -0.00246 -1.17044 D29 3.04933 -0.00001 0.00410 -0.00685 -0.00275 3.04658 D30 -1.08883 -0.00002 0.00388 -0.00767 -0.00379 -1.09262 D31 3.09162 -0.00002 0.00363 -0.00694 -0.00330 3.08832 D32 1.02574 -0.00005 0.00419 -0.00778 -0.00359 1.02216 D33 3.07391 -0.00004 -0.00128 -0.00296 -0.00424 3.06967 D34 -1.11966 -0.00003 -0.00151 -0.00375 -0.00525 -1.12492 D35 0.96971 0.00001 -0.00140 -0.00244 -0.00385 0.96586 Item Value Threshold Converged? Maximum Force 0.000843 0.002500 YES RMS Force 0.000158 0.001667 YES Maximum Displacement 0.068604 0.010000 NO RMS Displacement 0.016724 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471539 0.000000 3 C 2.380512 1.530045 0.000000 4 C 2.457168 1.531529 2.597376 0.000000 5 O 2.872320 2.411762 1.211871 3.729005 0.000000 6 O 3.361234 2.429717 1.353418 2.773668 2.250415 7 C 3.836548 2.570386 3.256995 1.525400 4.362335 8 O 4.813419 3.770478 4.548055 2.374055 5.705636 9 H 1.019028 2.040846 2.510642 3.340326 2.536705 10 H 1.018720 2.045278 3.280925 2.670851 3.787745 11 H 2.155077 1.106508 2.100983 2.159751 2.660295 12 H 2.606186 2.142024 3.502728 1.098229 4.533402 13 H 2.749528 2.163639 2.809660 1.093671 3.981720 14 H 4.049831 3.246278 1.875033 3.745813 2.277212 15 H 4.076994 2.770606 3.567052 2.163291 4.496972 16 H 4.244459 2.875914 3.008914 2.166638 4.074929 17 H 5.657323 4.497321 5.128715 3.219718 6.245106 6 7 8 9 10 6 O 0.000000 7 C 3.117157 0.000000 8 O 4.221405 1.424278 0.000000 9 H 3.699058 4.589764 5.690406 0.000000 10 H 4.233353 4.037506 4.847445 1.638362 0.000000 11 H 3.120290 2.716483 4.000213 2.422661 2.433793 12 H 3.842327 2.129077 2.532960 3.550431 2.384617 13 H 2.607297 2.158564 2.644516 3.671566 3.104572 14 H 0.975625 4.009612 5.106388 4.202184 4.991942 15 H 3.727997 1.104029 2.090304 4.698100 4.159938 16 H 2.522728 1.098987 2.090417 4.887828 4.668392 17 H 4.702996 1.951870 0.969039 6.483160 5.722412 11 12 13 14 15 11 H 0.000000 12 H 2.550364 0.000000 13 H 3.064747 1.761439 0.000000 14 H 3.844892 4.808129 3.540416 0.000000 15 H 2.455225 2.506051 3.069889 4.556551 0.000000 16 H 3.091545 3.049843 2.490806 3.283170 1.778524 17 H 4.599225 3.446394 3.508905 5.505627 2.358508 16 17 16 H 0.000000 17 H 2.304580 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.249007 1.790191 -0.379292 2 6 0 0.503664 0.703222 0.275222 3 6 0 1.372197 -0.541702 0.083247 4 6 0 -0.914940 0.629044 -0.297177 5 8 0 2.495341 -0.632939 0.529176 6 8 0 0.792786 -1.529913 -0.637490 7 6 0 -1.854012 -0.303576 0.461247 8 8 0 -3.154010 -0.133813 -0.095309 9 1 0 2.184303 1.833202 0.022939 10 1 0 0.794006 2.677771 -0.172011 11 1 0 0.440043 0.830500 1.372543 12 1 0 -1.349717 1.636693 -0.255698 13 1 0 -0.876096 0.341649 -1.351696 14 1 0 1.457197 -2.241207 -0.704284 15 1 0 -1.848171 -0.044703 1.534481 16 1 0 -1.513744 -1.344330 0.367314 17 1 0 -3.745257 -0.769520 0.335203 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3602259 1.1962901 0.9652928 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4880314972 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.249334253 A.U. after 11 cycles Convg = 0.6533D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001654367 RMS 0.000305755 Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 9.83D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00204 0.00234 0.00438 0.00789 0.01377 Eigenvalues --- 0.03209 0.03872 0.04023 0.04500 0.04659 Eigenvalues --- 0.04770 0.05224 0.05347 0.05863 0.07230 Eigenvalues --- 0.08583 0.11111 0.12439 0.13574 0.15866 Eigenvalues --- 0.16011 0.16036 0.17130 0.18445 0.19511 Eigenvalues --- 0.22413 0.22587 0.25036 0.27169 0.28032 Eigenvalues --- 0.32010 0.34141 0.34317 0.34378 0.34540 Eigenvalues --- 0.34965 0.35542 0.37531 0.42867 0.43925 Eigenvalues --- 0.43957 0.51248 0.62267 0.98025 1.03883 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.51383 -0.05810 -0.30206 -0.03837 -0.09625 DIIS coeff's: 0.01231 -0.03841 0.00706 Cosine: 0.941 > 0.500 Length: 0.984 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02741588 RMS(Int)= 0.00070468 Iteration 2 RMS(Cart)= 0.00093732 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78081 0.00049 -0.00361 -0.00037 -0.00398 2.77682 R2 1.92568 0.00001 -0.00026 -0.00016 -0.00043 1.92526 R3 1.92510 -0.00004 -0.00017 -0.00031 -0.00048 1.92462 R4 2.89137 0.00028 -0.00093 -0.00136 -0.00229 2.88908 R5 2.89417 0.00042 0.00001 0.00163 0.00164 2.89581 R6 2.09100 0.00021 0.00050 0.00104 0.00154 2.09254 R7 2.29010 0.00000 -0.00178 0.00021 -0.00156 2.28854 R8 2.55759 -0.00165 0.00654 0.00125 0.00779 2.56538 R9 2.88259 0.00004 0.00094 -0.00003 0.00091 2.88350 R10 2.07535 -0.00005 0.00015 -0.00017 -0.00002 2.07533 R11 2.06674 0.00003 -0.00001 0.00005 0.00004 2.06678 R12 1.84366 0.00087 -0.00343 -0.00096 -0.00440 1.83927 R13 2.69150 0.00039 -0.00103 0.00060 -0.00043 2.69107 R14 2.08631 0.00012 -0.00011 0.00018 0.00007 2.08639 R15 2.07678 -0.00017 -0.00066 -0.00033 -0.00099 2.07580 R16 1.83122 -0.00016 0.00042 -0.00014 0.00028 1.83149 A1 1.89705 -0.00003 0.00144 0.00056 0.00199 1.89904 A2 1.90376 -0.00000 0.00157 0.00054 0.00210 1.90586 A3 1.86800 0.00001 0.00142 0.00118 0.00258 1.87058 A4 1.83142 -0.00037 0.00215 0.00110 0.00324 1.83467 A5 1.91633 -0.00008 0.00041 0.00028 0.00064 1.91697 A6 1.96627 0.00015 -0.00020 -0.00051 -0.00075 1.96552 A7 2.02583 0.00064 -0.00030 0.00196 0.00166 2.02749 A8 1.82416 -0.00012 -0.00034 -0.00094 -0.00126 1.82290 A9 1.89964 -0.00019 -0.00154 -0.00185 -0.00345 1.89620 A10 2.14264 0.00016 0.00133 0.00006 0.00136 2.14400 A11 2.00192 0.00054 -0.00058 0.00066 0.00004 2.00197 A12 2.13856 -0.00070 -0.00065 -0.00066 -0.00135 2.13722 A13 1.99766 0.00041 0.00107 0.00078 0.00185 1.99951 A14 1.88404 -0.00014 -0.00063 -0.00049 -0.00112 1.88292 A15 1.91792 -0.00009 -0.00065 0.00099 0.00032 1.91824 A16 1.87389 -0.00022 -0.00072 -0.00108 -0.00179 1.87209 A17 1.91835 -0.00002 0.00053 0.00044 0.00096 1.91931 A18 1.86668 0.00003 0.00036 -0.00083 -0.00047 1.86621 A19 1.85172 -0.00059 0.00235 -0.00081 0.00154 1.85326 A20 1.86999 -0.00017 0.00079 -0.00024 0.00055 1.87053 A21 1.91422 0.00008 -0.00126 -0.00014 -0.00140 1.91282 A22 1.92399 0.00014 -0.00044 0.00052 0.00008 1.92406 A23 1.93558 0.00001 -0.00026 -0.00004 -0.00030 1.93528 A24 1.94130 0.00001 0.00038 -0.00025 0.00013 1.94142 A25 1.87917 -0.00006 0.00073 0.00016 0.00090 1.88006 A26 1.88084 0.00018 -0.00094 0.00027 -0.00067 1.88017 D1 -0.96691 0.00032 0.00639 0.01600 0.02240 -0.94450 D2 3.12745 -0.00017 0.00517 0.01276 0.01796 -3.13778 D3 1.00719 0.00003 0.00716 0.01527 0.02241 1.02960 D4 -2.99792 0.00032 0.00306 0.01399 0.01705 -2.98086 D5 1.09644 -0.00017 0.00184 0.01075 0.01261 1.10904 D6 -1.02382 0.00003 0.00383 0.01326 0.01706 -1.00676 D7 1.07071 -0.00031 -0.03092 -0.03847 -0.06940 1.00131 D8 -2.05888 -0.00010 -0.03391 -0.04384 -0.07776 -2.13663 D9 -3.09397 -0.00030 -0.02906 -0.03611 -0.06517 3.12405 D10 0.05964 -0.00009 -0.03205 -0.04148 -0.07353 -0.01389 D11 -1.00178 -0.00026 -0.03146 -0.03796 -0.06943 -1.07121 D12 2.15182 -0.00005 -0.03445 -0.04333 -0.07779 2.07403 D13 -2.97316 0.00017 0.00470 0.01424 0.01893 -2.95423 D14 -0.88799 0.00005 0.00402 0.01302 0.01704 -0.87096 D15 1.14188 -0.00003 0.00374 0.01229 0.01602 1.15790 D16 1.23740 0.00028 0.00181 0.01127 0.01308 1.25048 D17 -2.96062 0.00016 0.00113 0.01005 0.01118 -2.94944 D18 -0.93075 0.00008 0.00085 0.00932 0.01017 -0.92058 D19 -0.81344 0.00017 0.00357 0.01257 0.01614 -0.79729 D20 1.27173 0.00005 0.00290 0.01135 0.01425 1.28598 D21 -2.98159 -0.00003 0.00261 0.01062 0.01323 -2.96835 D22 3.11254 -0.00003 0.00220 0.00632 0.00852 3.12105 D23 -0.01708 0.00017 -0.00078 0.00095 0.00017 -0.01691 D24 3.02265 -0.00012 -0.00210 -0.00427 -0.00637 3.01628 D25 0.92041 -0.00007 -0.00155 -0.00399 -0.00554 0.91486 D26 -1.14576 -0.00013 -0.00141 -0.00442 -0.00583 -1.15159 D27 0.93180 -0.00005 -0.00147 -0.00337 -0.00484 0.92695 D28 -1.17044 0.00000 -0.00092 -0.00310 -0.00402 -1.17446 D29 3.04658 -0.00005 -0.00078 -0.00352 -0.00431 3.04227 D30 -1.09262 0.00005 -0.00178 -0.00202 -0.00380 -1.09642 D31 3.08832 0.00010 -0.00123 -0.00175 -0.00297 3.08535 D32 1.02216 0.00004 -0.00109 -0.00217 -0.00326 1.01890 D33 3.06967 0.00000 -0.00341 -0.00449 -0.00790 3.06177 D34 -1.12492 0.00000 -0.00460 -0.00483 -0.00943 -1.13435 D35 0.96586 -0.00007 -0.00359 -0.00482 -0.00842 0.95744 Item Value Threshold Converged? Maximum Force 0.001654 0.002500 YES RMS Force 0.000306 0.001667 YES Maximum Displacement 0.147855 0.010000 NO RMS Displacement 0.027443 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469431 0.000000 3 C 2.380849 1.528835 0.000000 4 C 2.456728 1.532395 2.598427 0.000000 5 O 2.844323 2.410844 1.211043 3.729968 0.000000 6 O 3.399554 2.432089 1.357540 2.775656 2.252547 7 C 3.835336 2.573048 3.268068 1.525882 4.392127 8 O 4.810911 3.772283 4.558324 2.374749 5.728840 9 H 1.018803 2.040206 2.502991 3.340752 2.496716 10 H 1.018465 2.044685 3.280182 2.677666 3.762072 11 H 2.153333 1.107325 2.099541 2.158551 2.683346 12 H 2.598160 2.141936 3.501663 1.098217 4.529408 13 H 2.757459 2.164650 2.807678 1.093694 3.966746 14 H 4.081167 3.246774 1.877968 3.745276 2.280407 15 H 4.067811 2.770041 3.576384 2.162717 4.536542 16 H 4.250330 2.881282 3.026322 2.166724 4.115897 17 H 5.655002 4.499324 5.139852 3.219969 6.276957 6 7 8 9 10 6 O 0.000000 7 C 3.095253 0.000000 8 O 4.211685 1.424051 0.000000 9 H 3.724600 4.591216 5.690359 0.000000 10 H 4.267069 4.035762 4.846569 1.639537 0.000000 11 H 3.094316 2.710387 3.994426 2.429834 2.427423 12 H 3.847572 2.128142 2.530047 3.548671 2.385960 13 H 2.629546 2.159700 2.647983 3.673622 3.124832 14 H 0.973298 3.995247 5.100566 4.221995 5.019033 15 H 3.692777 1.104068 2.089927 4.695272 4.145373 16 H 2.491702 1.098463 2.089904 4.893686 4.672294 17 H 4.680947 1.951326 0.969185 6.483634 5.720396 11 12 13 14 15 11 H 0.000000 12 H 2.553726 0.000000 13 H 3.063671 1.761144 0.000000 14 H 3.823600 4.809741 3.552246 0.000000 15 H 2.445681 2.505430 3.070004 4.531500 0.000000 16 H 3.085467 3.048632 2.490710 3.264751 1.778715 17 H 4.593160 3.445345 3.509731 5.489906 2.361082 16 17 16 H 0.000000 17 H 2.300892 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.248960 1.794068 -0.363145 2 6 0 0.505726 0.698362 0.274241 3 6 0 1.377611 -0.542038 0.077874 4 6 0 -0.911720 0.626408 -0.303604 5 8 0 2.521532 -0.609496 0.469688 6 8 0 0.770074 -1.564843 -0.576100 7 6 0 -1.859540 -0.298447 0.454417 8 8 0 -3.157445 -0.119320 -0.103506 9 1 0 2.188634 1.825417 0.029270 10 1 0 0.799130 2.679534 -0.137592 11 1 0 0.434547 0.814808 1.373123 12 1 0 -1.342588 1.635899 -0.266729 13 1 0 -0.870032 0.336288 -1.357292 14 1 0 1.433935 -2.272903 -0.648555 15 1 0 -1.852770 -0.037147 1.527096 16 1 0 -1.527340 -1.341412 0.362273 17 1 0 -3.751995 -0.755401 0.322206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3853159 1.1966875 0.9587088 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.4348652824 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.249407246 A.U. after 12 cycles Convg = 0.5153D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004429226 RMS 0.000686677 Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 1.90D-01 DXMaxT set to 5.70D-01 Eigenvalues --- 0.00049 0.00234 0.00483 0.00806 0.01378 Eigenvalues --- 0.03186 0.03657 0.03985 0.04503 0.04606 Eigenvalues --- 0.04775 0.05301 0.05340 0.05873 0.07210 Eigenvalues --- 0.08621 0.11127 0.12499 0.13578 0.15881 Eigenvalues --- 0.16011 0.16049 0.17205 0.18548 0.19248 Eigenvalues --- 0.22421 0.22799 0.25113 0.27253 0.27993 Eigenvalues --- 0.31900 0.34225 0.34319 0.34377 0.34554 Eigenvalues --- 0.34995 0.36192 0.37379 0.42726 0.43922 Eigenvalues --- 0.43965 0.51240 0.62908 1.01932 2.01835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.239 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.63444 0.05482 -0.42048 -0.45529 0.18651 Cosine: 0.973 > 0.670 Length: 1.086 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05890531 RMS(Int)= 0.00308812 Iteration 2 RMS(Cart)= 0.00422745 RMS(Int)= 0.00001929 Iteration 3 RMS(Cart)= 0.00001753 RMS(Int)= 0.00001600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77682 0.00107 -0.00519 -0.00212 -0.00731 2.76951 R2 1.92526 0.00003 -0.00051 -0.00033 -0.00084 1.92442 R3 1.92462 -0.00002 -0.00052 -0.00040 -0.00091 1.92371 R4 2.88908 0.00077 -0.00198 -0.00205 -0.00403 2.88505 R5 2.89581 0.00035 0.00022 0.00330 0.00352 2.89933 R6 2.09254 0.00022 0.00174 0.00150 0.00324 2.09578 R7 2.28854 0.00070 -0.00268 0.00012 -0.00256 2.28598 R8 2.56538 -0.00443 0.01056 0.00310 0.01366 2.57904 R9 2.88350 -0.00009 0.00070 0.00123 0.00193 2.88543 R10 2.07533 -0.00009 0.00017 -0.00034 -0.00017 2.07516 R11 2.06678 0.00007 0.00004 0.00014 0.00018 2.06696 R12 1.83927 0.00293 -0.00483 -0.00262 -0.00745 1.83182 R13 2.69107 0.00065 -0.00093 0.00041 -0.00052 2.69055 R14 2.08639 0.00017 0.00021 -0.00001 0.00020 2.08659 R15 2.07580 -0.00012 -0.00115 -0.00096 -0.00211 2.07368 R16 1.83149 -0.00032 0.00028 0.00017 0.00045 1.83194 A1 1.89904 -0.00018 0.00242 0.00059 0.00299 1.90203 A2 1.90586 -0.00008 0.00285 0.00107 0.00390 1.90976 A3 1.87058 0.00006 0.00282 0.00226 0.00503 1.87561 A4 1.83467 -0.00044 0.00369 0.00297 0.00664 1.84131 A5 1.91697 -0.00020 0.00073 -0.00003 0.00065 1.91762 A6 1.96552 0.00025 -0.00023 -0.00146 -0.00169 1.96383 A7 2.02749 0.00079 0.00071 0.00360 0.00428 2.03177 A8 1.82290 -0.00020 -0.00096 -0.00170 -0.00264 1.82026 A9 1.89620 -0.00017 -0.00379 -0.00333 -0.00712 1.88908 A10 2.14400 0.00024 0.00232 0.00034 0.00263 2.14663 A11 2.00197 0.00052 -0.00133 0.00209 0.00073 2.00270 A12 2.13722 -0.00077 -0.00103 -0.00239 -0.00345 2.13377 A13 1.99951 0.00057 0.00134 0.00374 0.00507 2.00458 A14 1.88292 -0.00025 -0.00144 -0.00190 -0.00333 1.87960 A15 1.91824 -0.00009 -0.00023 0.00117 0.00091 1.91915 A16 1.87209 -0.00022 -0.00173 -0.00249 -0.00420 1.86789 A17 1.91931 -0.00009 0.00162 0.00073 0.00234 1.92165 A18 1.86621 0.00004 0.00026 -0.00180 -0.00154 1.86468 A19 1.85326 -0.00106 -0.00043 0.00331 0.00287 1.85613 A20 1.87053 -0.00044 0.00025 0.00024 0.00049 1.87102 A21 1.91282 0.00017 -0.00165 -0.00077 -0.00242 1.91040 A22 1.92406 0.00027 -0.00049 0.00157 0.00108 1.92514 A23 1.93528 0.00007 -0.00021 -0.00066 -0.00087 1.93441 A24 1.94142 0.00009 0.00076 -0.00062 0.00014 1.94156 A25 1.88006 -0.00015 0.00126 0.00025 0.00152 1.88158 A26 1.88017 0.00027 -0.00068 -0.00067 -0.00135 1.87883 D1 -0.94450 0.00037 0.02150 0.02833 0.04986 -0.89465 D2 -3.13778 -0.00019 0.01788 0.02207 0.03996 -3.09782 D3 1.02960 -0.00001 0.02236 0.02733 0.04971 1.07931 D4 -2.98086 0.00044 0.01524 0.02470 0.03994 -2.94093 D5 1.10904 -0.00012 0.01162 0.01844 0.03004 1.13908 D6 -1.00676 0.00007 0.01610 0.02370 0.03978 -0.96698 D7 1.00131 -0.00026 -0.07334 -0.07341 -0.14675 0.85456 D8 -2.13663 -0.00006 -0.08060 -0.08378 -0.16441 -2.30104 D9 3.12405 -0.00036 -0.06925 -0.06900 -0.13823 2.98583 D10 -0.01389 -0.00016 -0.07651 -0.07937 -0.15589 -0.16978 D11 -1.07121 -0.00026 -0.07429 -0.07231 -0.14658 -1.21779 D12 2.07403 -0.00006 -0.08155 -0.08268 -0.16424 1.90979 D13 -2.95423 0.00016 0.02152 0.03120 0.05271 -2.90152 D14 -0.87096 0.00006 0.01916 0.02906 0.04821 -0.82275 D15 1.15790 -0.00008 0.01853 0.02647 0.04500 1.20290 D16 1.25048 0.00035 0.01566 0.02486 0.04052 1.29100 D17 -2.94944 0.00026 0.01330 0.02272 0.03602 -2.91342 D18 -0.92058 0.00011 0.01268 0.02014 0.03281 -0.88777 D19 -0.79729 0.00024 0.01920 0.02717 0.04638 -0.75091 D20 1.28598 0.00014 0.01685 0.02503 0.04188 1.32786 D21 -2.96835 -0.00000 0.01622 0.02245 0.03867 -2.92968 D22 3.12105 0.00002 0.00733 0.01184 0.01912 3.14017 D23 -0.01691 0.00021 0.00003 0.00151 0.00159 -0.01532 D24 3.01628 -0.00018 -0.01171 -0.00382 -0.01553 3.00074 D25 0.91486 -0.00009 -0.01067 -0.00273 -0.01341 0.90146 D26 -1.15159 -0.00018 -0.01092 -0.00351 -0.01443 -1.16602 D27 0.92695 -0.00006 -0.00952 -0.00199 -0.01150 0.91545 D28 -1.17446 0.00002 -0.00848 -0.00090 -0.00938 -1.18383 D29 3.04227 -0.00006 -0.00872 -0.00168 -0.01040 3.03187 D30 -1.09642 0.00006 -0.00971 0.00114 -0.00857 -1.10499 D31 3.08535 0.00014 -0.00867 0.00223 -0.00644 3.07891 D32 1.01890 0.00006 -0.00892 0.00145 -0.00747 1.01143 D33 3.06177 0.00003 -0.00801 -0.00819 -0.01620 3.04558 D34 -1.13435 0.00001 -0.00997 -0.00936 -0.01933 -1.15368 D35 0.95744 -0.00008 -0.00802 -0.00989 -0.01791 0.93953 Item Value Threshold Converged? Maximum Force 0.004429 0.002500 NO RMS Force 0.000687 0.001667 YES Maximum Displacement 0.318110 0.010000 NO RMS Displacement 0.059150 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465562 0.000000 3 C 2.382127 1.526704 0.000000 4 C 2.455698 1.534259 2.601660 0.000000 5 O 2.789911 2.409457 1.209686 3.727871 0.000000 6 O 3.473362 2.436762 1.364769 2.792510 2.255695 7 C 3.831482 2.579664 3.300707 1.526901 4.456491 8 O 4.802270 3.776257 4.587032 2.375795 5.776357 9 H 1.018358 2.038545 2.485832 3.340667 2.418789 10 H 1.017982 2.043606 3.278313 2.693083 3.711793 11 H 2.150078 1.109038 2.096860 2.156126 2.734637 12 H 2.575123 2.141008 3.498390 1.098128 4.514542 13 H 2.779428 2.167025 2.800593 1.093791 3.927187 14 H 4.142268 3.248127 1.883351 3.755318 2.285170 15 H 4.043999 2.769995 3.607714 2.161910 4.624460 16 H 4.266619 2.895543 3.076692 2.167566 4.208056 17 H 5.647293 4.504299 5.173453 3.220099 6.345385 6 7 8 9 10 6 O 0.000000 7 C 3.079104 0.000000 8 O 4.221775 1.423778 0.000000 9 H 3.766676 4.593645 5.687563 0.000000 10 H 4.330508 4.026795 4.838444 1.641823 0.000000 11 H 3.033572 2.694672 3.980770 2.445560 2.412868 12 H 3.867431 2.125798 2.522303 3.539309 2.386071 13 H 2.685212 2.162367 2.655268 3.680376 3.176137 14 H 0.969356 3.993769 5.118826 4.253139 5.070047 15 H 3.645801 1.104174 2.089159 4.686563 4.103622 16 H 2.466540 1.097346 2.088899 4.910498 4.679429 17 H 4.670508 1.950347 0.969422 6.482793 5.708691 11 12 13 14 15 11 H 0.000000 12 H 2.565213 0.000000 13 H 3.060636 1.760147 0.000000 14 H 3.773817 4.820952 3.584964 0.000000 15 H 2.423666 2.504563 3.070729 4.506697 0.000000 16 H 3.067883 3.046151 2.491406 3.264929 1.778884 17 H 4.578104 3.441432 3.511436 5.494361 2.366367 16 17 16 H 0.000000 17 H 2.293187 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.237113 1.807181 -0.317894 2 6 0 0.504712 0.684623 0.274831 3 6 0 1.393446 -0.538821 0.064682 4 6 0 -0.908096 0.611970 -0.319009 5 8 0 2.571027 -0.552885 0.341169 6 8 0 0.752181 -1.629761 -0.446418 7 6 0 -1.876831 -0.293220 0.438362 8 8 0 -3.168046 -0.095536 -0.128054 9 1 0 2.184999 1.817595 0.054204 10 1 0 0.792862 2.682080 -0.046821 11 1 0 0.413989 0.771113 1.376764 12 1 0 -1.331479 1.624980 -0.297922 13 1 0 -0.856544 0.311927 -1.369577 14 1 0 1.421924 -2.325511 -0.530246 15 1 0 -1.872073 -0.022993 1.508948 16 1 0 -1.562486 -1.341302 0.355412 17 1 0 -3.771660 -0.730012 0.287724 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4306570 1.1930984 0.9442944 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.0959974555 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.249554401 A.U. after 12 cycles Convg = 0.9657D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009176995 RMS 0.001375142 Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 4.13D-01 DXMaxT set to 8.06D-01 Eigenvalues --- 0.00020 0.00234 0.00485 0.00808 0.01378 Eigenvalues --- 0.03168 0.03632 0.03977 0.04444 0.04549 Eigenvalues --- 0.04769 0.05340 0.05422 0.05887 0.07202 Eigenvalues --- 0.08671 0.11126 0.12557 0.13578 0.15875 Eigenvalues --- 0.16011 0.16054 0.17254 0.18649 0.19928 Eigenvalues --- 0.22400 0.22760 0.26138 0.27254 0.28025 Eigenvalues --- 0.32977 0.34296 0.34349 0.34381 0.34557 Eigenvalues --- 0.35046 0.37262 0.38078 0.42663 0.43920 Eigenvalues --- 0.43965 0.51241 0.62847 1.01992 2.55482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.01901 -0.38335 0.95671 -0.59237 Cosine: 0.967 > 0.710 Length: 0.863 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04144668 RMS(Int)= 0.00153192 Iteration 2 RMS(Cart)= 0.00207313 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00001419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76951 0.00205 -0.00051 -0.00306 -0.00357 2.76594 R2 1.92442 0.00007 -0.00003 -0.00044 -0.00047 1.92395 R3 1.92371 0.00001 -0.00001 -0.00053 -0.00055 1.92316 R4 2.88505 0.00113 -0.00053 -0.00218 -0.00271 2.88234 R5 2.89933 0.00014 -0.00075 0.00373 0.00299 2.90232 R6 2.09578 0.00017 -0.00002 0.00219 0.00218 2.09796 R7 2.28598 0.00198 -0.00016 -0.00075 -0.00092 2.28506 R8 2.57904 -0.00918 0.00047 0.00538 0.00586 2.58490 R9 2.88543 -0.00055 -0.00021 0.00122 0.00100 2.88643 R10 2.07516 -0.00016 0.00008 -0.00039 -0.00031 2.07485 R11 2.06696 0.00014 0.00002 0.00026 0.00028 2.06725 R12 1.83182 0.00642 -0.00068 -0.00229 -0.00297 1.82885 R13 2.69055 0.00100 -0.00019 0.00042 0.00024 2.69079 R14 2.08659 0.00020 -0.00001 0.00021 0.00020 2.08678 R15 2.07368 0.00028 -0.00001 -0.00113 -0.00114 2.07255 R16 1.83194 -0.00058 0.00003 0.00009 0.00012 1.83207 A1 1.90203 -0.00027 0.00008 0.00207 0.00214 1.90417 A2 1.90976 -0.00023 0.00006 0.00228 0.00234 1.91210 A3 1.87561 0.00012 0.00012 0.00315 0.00325 1.87886 A4 1.84131 0.00003 0.00045 0.00590 0.00634 1.84765 A5 1.91762 -0.00030 -0.00008 0.00030 0.00021 1.91783 A6 1.96383 0.00034 -0.00003 -0.00007 -0.00011 1.96372 A7 2.03177 0.00013 -0.00082 0.00132 0.00048 2.03225 A8 1.82026 -0.00031 0.00070 -0.00334 -0.00265 1.81761 A9 1.88908 0.00015 -0.00017 -0.00406 -0.00424 1.88484 A10 2.14663 0.00104 0.00002 0.00419 0.00414 2.15077 A11 2.00270 -0.00072 -0.00060 -0.00120 -0.00187 2.00083 A12 2.13377 -0.00032 0.00068 -0.00304 -0.00242 2.13135 A13 2.00458 0.00032 -0.00064 0.00465 0.00401 2.00859 A14 1.87960 -0.00028 0.00018 -0.00267 -0.00249 1.87710 A15 1.91915 0.00010 -0.00038 0.00110 0.00072 1.91986 A16 1.86789 0.00007 0.00052 -0.00278 -0.00226 1.86563 A17 1.92165 -0.00020 -0.00004 0.00109 0.00105 1.92270 A18 1.86468 -0.00003 0.00047 -0.00210 -0.00163 1.86305 A19 1.85613 -0.00195 -0.00000 0.00055 0.00054 1.85668 A20 1.87102 -0.00086 -0.00004 -0.00015 -0.00019 1.87083 A21 1.91040 0.00031 -0.00008 -0.00081 -0.00089 1.90951 A22 1.92514 0.00042 -0.00036 0.00181 0.00144 1.92659 A23 1.93441 0.00022 0.00003 -0.00054 -0.00050 1.93390 A24 1.94156 0.00024 0.00015 -0.00040 -0.00025 1.94131 A25 1.88158 -0.00031 0.00029 0.00010 0.00039 1.88196 A26 1.87883 0.00046 -0.00023 -0.00002 -0.00025 1.87857 D1 -0.89465 0.00015 -0.00190 0.03883 0.03694 -0.85771 D2 -3.09782 0.00016 -0.00114 0.03319 0.03206 -3.06576 D3 1.07931 -0.00004 -0.00084 0.03819 0.03736 1.11667 D4 -2.94093 0.00029 -0.00211 0.03256 0.03045 -2.91048 D5 1.13908 0.00030 -0.00134 0.02692 0.02557 1.16465 D6 -0.96698 0.00010 -0.00105 0.03192 0.03087 -0.93611 D7 0.85456 -0.00009 0.00350 -0.10723 -0.10374 0.75083 D8 -2.30104 -0.00004 -0.00134 -0.11114 -0.11249 -2.41353 D9 2.98583 -0.00038 0.00321 -0.10152 -0.09830 2.88753 D10 -0.16978 -0.00033 -0.00162 -0.10543 -0.10705 -0.27683 D11 -1.21779 -0.00035 0.00302 -0.10824 -0.10521 -1.32300 D12 1.90979 -0.00030 -0.00181 -0.11214 -0.11396 1.79583 D13 -2.90152 -0.00006 -0.00519 0.03807 0.03288 -2.86864 D14 -0.82275 0.00004 -0.00481 0.03556 0.03074 -0.79201 D15 1.20290 -0.00011 -0.00436 0.03215 0.02778 1.23069 D16 1.29100 0.00006 -0.00515 0.02914 0.02400 1.31499 D17 -2.91342 0.00015 -0.00477 0.02663 0.02186 -2.89156 D18 -0.88777 0.00001 -0.00432 0.02322 0.01891 -0.86887 D19 -0.75091 0.00027 -0.00540 0.03554 0.03014 -0.72077 D20 1.32786 0.00037 -0.00502 0.03302 0.02800 1.35586 D21 -2.92968 0.00022 -0.00457 0.02962 0.02505 -2.90463 D22 3.14017 0.00017 0.00219 0.01094 0.01310 -3.12991 D23 -0.01532 0.00023 -0.00263 0.00713 0.00452 -0.01080 D24 3.00074 -0.00016 -0.00001 -0.01141 -0.01141 2.98933 D25 0.90146 -0.00009 0.00002 -0.01021 -0.01019 0.89127 D26 -1.16602 -0.00016 -0.00006 -0.01092 -0.01099 -1.17701 D27 0.91545 -0.00006 -0.00020 -0.00893 -0.00913 0.90632 D28 -1.18383 0.00001 -0.00017 -0.00773 -0.00790 -1.19174 D29 3.03187 -0.00006 -0.00026 -0.00844 -0.00870 3.02317 D30 -1.10499 0.00004 -0.00102 -0.00546 -0.00649 -1.11147 D31 3.07891 0.00012 -0.00099 -0.00427 -0.00526 3.07365 D32 1.01143 0.00005 -0.00108 -0.00498 -0.00606 1.00537 D33 3.04558 0.00005 0.00006 -0.01059 -0.01053 3.03504 D34 -1.15368 0.00002 -0.00004 -0.01197 -0.01202 -1.16570 D35 0.93953 -0.00006 0.00044 -0.01247 -0.01203 0.92751 Item Value Threshold Converged? Maximum Force 0.009177 0.002500 NO RMS Force 0.001375 0.001667 YES Maximum Displacement 0.212569 0.010000 NO RMS Displacement 0.041561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463675 0.000000 3 C 2.385210 1.525271 0.000000 4 C 2.455662 1.535839 2.602176 0.000000 5 O 2.760555 2.410404 1.209202 3.722074 0.000000 6 O 3.517048 2.436626 1.367868 2.805800 2.256540 7 C 3.829401 2.584744 3.319166 1.527431 4.492999 8 O 4.796062 3.779226 4.603328 2.376161 5.800340 9 H 1.018109 2.038179 2.476309 3.340828 2.376817 10 H 1.017693 2.043334 3.278010 2.706404 3.685079 11 H 2.149241 1.110190 2.094370 2.155169 2.774041 12 H 2.560890 2.140396 3.494861 1.097963 4.501117 13 H 2.793700 2.169051 2.795081 1.093940 3.894051 14 H 4.179565 3.246822 1.885285 3.763368 2.285687 15 H 4.030075 2.770945 3.624875 2.161797 4.678430 16 H 4.278428 2.907047 3.107752 2.168626 4.262735 17 H 5.642294 4.508593 5.193310 3.220047 6.383335 6 7 8 9 10 6 O 0.000000 7 C 3.069230 0.000000 8 O 4.232909 1.423905 0.000000 9 H 3.787360 4.596742 5.686035 0.000000 10 H 4.365106 4.023306 4.835267 1.643344 0.000000 11 H 2.983920 2.686292 3.973353 2.459400 2.403202 12 H 3.881551 2.124429 2.516409 3.533987 2.391618 13 H 2.729658 2.163709 2.659605 3.682810 3.212258 14 H 0.967785 3.992165 5.133628 4.268094 5.098366 15 H 3.609788 1.104279 2.088995 4.684803 4.079398 16 H 2.453409 1.096744 2.088372 4.923568 4.686418 17 H 4.668379 1.950333 0.969487 6.483576 5.703381 11 12 13 14 15 11 H 0.000000 12 H 2.573483 0.000000 13 H 3.059010 1.759069 0.000000 14 H 3.733423 4.829295 3.612657 0.000000 15 H 2.411814 2.505557 3.071293 4.484943 0.000000 16 H 3.059592 3.044973 2.491663 3.265862 1.778733 17 H 4.570699 3.438179 3.512016 5.500173 2.370404 16 17 16 H 0.000000 17 H 2.288606 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.228659 1.818373 -0.278265 2 6 0 0.504361 0.675262 0.279439 3 6 0 1.402263 -0.537078 0.054814 4 6 0 -0.905138 0.603932 -0.326387 5 8 0 2.596263 -0.521748 0.245337 6 8 0 0.745866 -1.664503 -0.356425 7 6 0 -1.887439 -0.294040 0.423131 8 8 0 -3.173793 -0.080004 -0.148695 9 1 0 2.183273 1.812752 0.075610 10 1 0 0.790100 2.683175 0.030739 11 1 0 0.400626 0.735180 1.383147 12 1 0 -1.324231 1.618634 -0.310131 13 1 0 -0.846177 0.304078 -1.376776 14 1 0 1.419157 -2.353293 -0.450532 15 1 0 -1.885034 -0.026531 1.494515 16 1 0 -1.585191 -1.344931 0.338744 17 1 0 -3.784106 -0.716087 0.254817 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4520398 1.1914472 0.9361842 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8877415271 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.249689726 A.U. after 12 cycles Convg = 0.7317D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010952852 RMS 0.001645006 Step number 11 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.88D-01 DXMaxT set to 8.64D-01 Eigenvalues --- 0.00014 0.00234 0.00485 0.00810 0.01377 Eigenvalues --- 0.03059 0.03481 0.03947 0.04402 0.04539 Eigenvalues --- 0.04758 0.05339 0.05505 0.05897 0.07213 Eigenvalues --- 0.08718 0.11052 0.12598 0.13575 0.15823 Eigenvalues --- 0.16006 0.16069 0.17154 0.18571 0.20044 Eigenvalues --- 0.22209 0.22642 0.26042 0.27095 0.28027 Eigenvalues --- 0.33441 0.34264 0.34376 0.34469 0.34542 Eigenvalues --- 0.34986 0.36838 0.40729 0.42738 0.43914 Eigenvalues --- 0.43965 0.51241 0.62111 1.01598 1.36353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.516 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.60031 0.39969 Cosine: 0.994 > 0.970 Length: 0.896 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05938193 RMS(Int)= 0.00303951 Iteration 2 RMS(Cart)= 0.00399792 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00001381 RMS(Int)= 0.00001034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76594 0.00211 0.00142 -0.00206 -0.00064 2.76531 R2 1.92395 0.00007 0.00019 -0.00055 -0.00037 1.92358 R3 1.92316 0.00000 0.00022 -0.00085 -0.00063 1.92253 R4 2.88234 0.00126 0.00108 -0.00418 -0.00310 2.87924 R5 2.90232 -0.00008 -0.00119 0.00782 0.00663 2.90894 R6 2.09796 0.00006 -0.00087 0.00415 0.00328 2.10124 R7 2.28506 0.00238 0.00037 0.00061 0.00098 2.28604 R8 2.58490 -0.01095 -0.00234 -0.00024 -0.00258 2.58232 R9 2.88643 -0.00082 -0.00040 0.00098 0.00058 2.88700 R10 2.07485 -0.00015 0.00012 -0.00116 -0.00104 2.07381 R11 2.06725 0.00016 -0.00011 0.00092 0.00081 2.06805 R12 1.82885 0.00781 0.00119 0.00114 0.00233 1.83118 R13 2.69079 0.00103 -0.00010 0.00253 0.00244 2.69323 R14 2.08678 0.00019 -0.00008 0.00074 0.00066 2.08744 R15 2.07255 0.00047 0.00045 -0.00158 -0.00113 2.07142 R16 1.83207 -0.00066 -0.00005 -0.00046 -0.00051 1.83156 A1 1.90417 -0.00026 -0.00086 0.00384 0.00297 1.90715 A2 1.91210 -0.00034 -0.00093 0.00317 0.00223 1.91433 A3 1.87886 0.00015 -0.00130 0.00521 0.00390 1.88276 A4 1.84765 0.00021 -0.00253 0.01439 0.01186 1.85951 A5 1.91783 -0.00034 -0.00008 -0.00057 -0.00065 1.91718 A6 1.96372 0.00039 0.00004 0.00212 0.00217 1.96589 A7 2.03225 -0.00022 -0.00019 -0.00240 -0.00261 2.02964 A8 1.81761 -0.00030 0.00106 -0.00678 -0.00575 1.81186 A9 1.88484 0.00028 0.00169 -0.00664 -0.00497 1.87988 A10 2.15077 0.00132 -0.00166 0.01339 0.01174 2.16251 A11 2.00083 -0.00136 0.00075 -0.00734 -0.00659 1.99424 A12 2.13135 0.00004 0.00097 -0.00609 -0.00512 2.12623 A13 2.00859 0.00009 -0.00160 0.00980 0.00818 2.01678 A14 1.87710 -0.00027 0.00100 -0.00633 -0.00533 1.87178 A15 1.91986 0.00020 -0.00029 0.00245 0.00213 1.92199 A16 1.86563 0.00026 0.00091 -0.00440 -0.00348 1.86215 A17 1.92270 -0.00022 -0.00042 0.00194 0.00148 1.92418 A18 1.86305 -0.00007 0.00065 -0.00506 -0.00441 1.85864 A19 1.85668 -0.00225 -0.00022 -0.00466 -0.00488 1.85180 A20 1.87083 -0.00106 0.00008 -0.00231 -0.00223 1.86859 A21 1.90951 0.00035 0.00036 0.00083 0.00118 1.91069 A22 1.92659 0.00043 -0.00058 0.00509 0.00451 1.93110 A23 1.93390 0.00030 0.00020 -0.00091 -0.00071 1.93319 A24 1.94131 0.00036 0.00010 -0.00138 -0.00128 1.94003 A25 1.88196 -0.00035 -0.00015 -0.00118 -0.00135 1.88062 A26 1.87857 0.00045 0.00010 0.00174 0.00184 1.88041 D1 -0.85771 0.00001 -0.01476 0.07275 0.05799 -0.79972 D2 -3.06576 0.00035 -0.01281 0.06655 0.05373 -3.01203 D3 1.11667 -0.00003 -0.01493 0.07397 0.05905 1.17572 D4 -2.91048 0.00017 -0.01217 0.06240 0.05022 -2.86026 D5 1.16465 0.00051 -0.01022 0.05620 0.04596 1.21061 D6 -0.93611 0.00013 -0.01234 0.06362 0.05128 -0.88482 D7 0.75083 0.00012 0.04146 -0.19238 -0.15093 0.59990 D8 -2.41353 -0.00007 0.04496 -0.19477 -0.14982 -2.56335 D9 2.88753 -0.00030 0.03929 -0.18360 -0.14432 2.74320 D10 -0.27683 -0.00049 0.04279 -0.18599 -0.14321 -0.42004 D11 -1.32300 -0.00028 0.04205 -0.19803 -0.15596 -1.47896 D12 1.79583 -0.00047 0.04555 -0.20042 -0.15485 1.64098 D13 -2.86864 -0.00020 -0.01314 0.06051 0.04737 -2.82126 D14 -0.79201 -0.00001 -0.01228 0.05652 0.04423 -0.74778 D15 1.23069 -0.00014 -0.01111 0.04827 0.03716 1.26784 D16 1.31499 -0.00006 -0.00959 0.04362 0.03404 1.34903 D17 -2.89156 0.00013 -0.00874 0.03963 0.03090 -2.86067 D18 -0.86887 -0.00000 -0.00756 0.03138 0.02382 -0.84504 D19 -0.72077 0.00025 -0.01205 0.05850 0.04646 -0.67431 D20 1.35586 0.00044 -0.01119 0.05451 0.04331 1.39917 D21 -2.90463 0.00031 -0.01001 0.04626 0.03624 -2.86839 D22 -3.12991 0.00028 -0.00524 0.02195 0.01672 -3.11318 D23 -0.01080 0.00012 -0.00181 0.01987 0.01806 0.00726 D24 2.98933 -0.00015 0.00456 -0.02450 -0.01994 2.96939 D25 0.89127 -0.00008 0.00407 -0.02251 -0.01844 0.87283 D26 -1.17701 -0.00012 0.00439 -0.02463 -0.02025 -1.19726 D27 0.90632 -0.00005 0.00365 -0.01938 -0.01573 0.89059 D28 -1.19174 0.00002 0.00316 -0.01739 -0.01423 -1.20597 D29 3.02317 -0.00003 0.00348 -0.01952 -0.01604 3.00713 D30 -1.11147 0.00000 0.00259 -0.01196 -0.00936 -1.12084 D31 3.07365 0.00007 0.00210 -0.00998 -0.00786 3.06578 D32 1.00537 0.00003 0.00242 -0.01210 -0.00967 0.99570 D33 3.03504 0.00005 0.00421 -0.01680 -0.01259 3.02245 D34 -1.16570 0.00000 0.00480 -0.01773 -0.01293 -1.17862 D35 0.92751 -0.00001 0.00481 -0.02075 -0.01594 0.91157 Item Value Threshold Converged? Maximum Force 0.010953 0.002500 NO RMS Force 0.001645 0.001667 YES Maximum Displacement 0.283541 0.010000 NO RMS Displacement 0.059615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463337 0.000000 3 C 2.394250 1.523631 0.000000 4 C 2.457731 1.539346 2.601659 0.000000 5 O 2.736651 2.416827 1.209720 3.709814 0.000000 6 O 3.564495 2.428954 1.366503 2.823616 2.252582 7 C 3.828738 2.594678 3.345526 1.527737 4.539070 8 O 4.785903 3.784828 4.626712 2.375474 5.826706 9 H 1.017915 2.039792 2.467224 3.342186 2.340036 10 H 1.017359 2.044320 3.279606 2.731085 3.663760 11 H 2.151807 1.111927 2.089673 2.155751 2.836500 12 H 2.540511 2.139046 3.487813 1.097415 4.478818 13 H 2.815550 2.174009 2.787513 1.094367 3.840472 14 H 4.221099 3.239619 1.881689 3.775140 2.275197 15 H 4.015389 2.776297 3.649771 2.163193 4.752480 16 H 4.301839 2.930563 3.156856 2.171706 4.336713 17 H 5.635818 4.518373 5.225036 3.219647 6.431604 6 7 8 9 10 6 O 0.000000 7 C 3.066510 0.000000 8 O 4.262318 1.425194 0.000000 9 H 3.801994 4.605291 5.684098 0.000000 10 H 4.396602 4.022124 4.831997 1.645258 0.000000 11 H 2.903768 2.678611 3.966580 2.485592 2.390828 12 H 3.897570 2.121666 2.504488 3.525589 2.406721 13 H 2.792999 2.165370 2.664139 3.684953 3.268747 14 H 0.969016 4.000522 5.168708 4.275793 5.124051 15 H 3.566110 1.104627 2.089884 4.690973 4.050658 16 H 2.458751 1.096147 2.088140 4.951044 4.702761 17 H 4.686825 1.952517 0.969219 6.487937 5.697598 11 12 13 14 15 11 H 0.000000 12 H 2.587291 0.000000 13 H 3.058563 1.756085 0.000000 14 H 3.668579 4.839119 3.654063 0.000000 15 H 2.401357 2.509562 3.073374 4.461724 0.000000 16 H 3.055192 3.043759 2.493628 3.287659 1.777662 17 H 4.566204 3.429930 3.512181 5.530498 2.377229 16 17 16 H 0.000000 17 H 2.284533 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.210274 1.838468 -0.215086 2 6 0 0.502703 0.661850 0.291145 3 6 0 1.415250 -0.532916 0.043674 4 6 0 -0.902104 0.587787 -0.333849 5 8 0 2.622468 -0.483848 0.103996 6 8 0 0.754271 -1.696698 -0.232093 7 6 0 -1.903384 -0.303242 0.399282 8 8 0 -3.181896 -0.062230 -0.182523 9 1 0 2.176167 1.813234 0.105173 10 1 0 0.780328 2.682694 0.155653 11 1 0 0.380796 0.678359 1.396246 12 1 0 -1.317068 1.603662 -0.322808 13 1 0 -0.831314 0.292520 -1.385252 14 1 0 1.437978 -2.374583 -0.341678 15 1 0 -1.907300 -0.046314 1.473607 16 1 0 -1.620212 -1.358327 0.309011 17 1 0 -3.804826 -0.699183 0.199099 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4700269 1.1871628 0.9265441 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.5051357102 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250038884 A.U. after 12 cycles Convg = 0.8886D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009167674 RMS 0.001409998 Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 4.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00234 0.00485 0.00785 0.01374 Eigenvalues --- 0.03140 0.03616 0.03924 0.04337 0.04732 Eigenvalues --- 0.04930 0.05341 0.05669 0.05965 0.07187 Eigenvalues --- 0.08806 0.10956 0.12690 0.13579 0.15858 Eigenvalues --- 0.15984 0.16067 0.16627 0.18608 0.19905 Eigenvalues --- 0.21718 0.22847 0.25683 0.26999 0.28035 Eigenvalues --- 0.32263 0.34050 0.34377 0.34403 0.34562 Eigenvalues --- 0.34693 0.35965 0.41188 0.43824 0.43963 Eigenvalues --- 0.44144 0.51168 0.52557 0.67218 1.02307 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.948 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.14316 -1.14316 Cosine: 0.948 > 0.500 Length: 1.347 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.08635428 RMS(Int)= 0.02768947 Iteration 2 RMS(Cart)= 0.03916750 RMS(Int)= 0.00144422 Iteration 3 RMS(Cart)= 0.00201860 RMS(Int)= 0.00005749 Iteration 4 RMS(Cart)= 0.00000414 RMS(Int)= 0.00005744 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76531 0.00058 -0.00073 -0.00352 -0.00425 2.76105 R2 1.92358 0.00002 -0.00042 -0.00026 -0.00068 1.92290 R3 1.92253 -0.00003 -0.00072 -0.00050 -0.00122 1.92131 R4 2.87924 0.00088 -0.00354 -0.00216 -0.00570 2.87355 R5 2.90894 -0.00114 0.00757 -0.00017 0.00740 2.91635 R6 2.10124 -0.00038 0.00375 0.00063 0.00438 2.10562 R7 2.28604 0.00185 0.00112 0.00126 0.00238 2.28841 R8 2.58232 -0.00917 -0.00295 -0.00824 -0.01119 2.57113 R9 2.88700 -0.00128 0.00066 -0.00262 -0.00196 2.88504 R10 2.07381 0.00007 -0.00119 -0.00006 -0.00124 2.07257 R11 2.06805 0.00003 0.00092 0.00041 0.00133 2.06939 R12 1.83118 0.00659 0.00266 0.00426 0.00692 1.83810 R13 2.69323 0.00032 0.00278 0.00113 0.00391 2.69714 R14 2.08744 -0.00002 0.00075 -0.00004 0.00071 2.08815 R15 2.07142 0.00075 -0.00129 -0.00013 -0.00142 2.07000 R16 1.83156 -0.00044 -0.00058 -0.00037 -0.00095 1.83061 A1 1.90715 -0.00029 0.00340 -0.00082 0.00257 1.90971 A2 1.91433 -0.00044 0.00255 -0.00050 0.00203 1.91637 A3 1.88276 0.00022 0.00446 0.00257 0.00699 1.88976 A4 1.85951 0.00020 0.01356 0.00376 0.01732 1.87683 A5 1.91718 -0.00002 -0.00074 -0.00232 -0.00302 1.91416 A6 1.96589 0.00029 0.00248 0.00492 0.00739 1.97328 A7 2.02964 -0.00090 -0.00299 -0.00616 -0.00921 2.02043 A8 1.81186 0.00008 -0.00658 0.00137 -0.00539 1.80646 A9 1.87988 0.00037 -0.00568 -0.00104 -0.00679 1.87308 A10 2.16251 0.00036 0.01342 0.00389 0.01715 2.17966 A11 1.99424 -0.00182 -0.00754 -0.00574 -0.01343 1.98081 A12 2.12623 0.00144 -0.00586 0.00121 -0.00479 2.12143 A13 2.01678 -0.00088 0.00936 0.00238 0.01168 2.02846 A14 1.87178 -0.00001 -0.00609 -0.00335 -0.00942 1.86236 A15 1.92199 0.00041 0.00244 -0.00075 0.00157 1.92357 A16 1.86215 0.00074 -0.00398 0.00303 -0.00088 1.86126 A17 1.92418 -0.00005 0.00169 -0.00066 0.00093 1.92511 A18 1.85864 -0.00014 -0.00504 -0.00086 -0.00590 1.85274 A19 1.85180 -0.00151 -0.00558 -0.00215 -0.00773 1.84407 A20 1.86859 -0.00100 -0.00255 -0.00396 -0.00650 1.86209 A21 1.91069 0.00021 0.00135 -0.00000 0.00133 1.91202 A22 1.93110 0.00011 0.00516 0.00204 0.00719 1.93829 A23 1.93319 0.00037 -0.00081 0.00007 -0.00074 1.93245 A24 1.94003 0.00054 -0.00147 0.00242 0.00096 1.94099 A25 1.88062 -0.00022 -0.00154 -0.00055 -0.00210 1.87852 A26 1.88041 0.00001 0.00210 -0.00168 0.00043 1.88084 D1 -0.79972 -0.00034 0.06630 0.05139 0.11767 -0.68204 D2 -3.01203 0.00066 0.06143 0.05799 0.11940 -2.89263 D3 1.17572 0.00002 0.06751 0.05768 0.12525 1.30098 D4 -2.86026 -0.00018 0.05741 0.04905 0.10643 -2.75383 D5 1.21061 0.00082 0.05254 0.05565 0.10815 1.31876 D6 -0.88482 0.00018 0.05863 0.05533 0.11401 -0.77081 D7 0.59990 0.00060 -0.17254 -0.10178 -0.27427 0.32562 D8 -2.56335 -0.00042 -0.17127 -0.13530 -0.30662 -2.86997 D9 2.74320 0.00012 -0.16498 -0.10601 -0.27098 2.47222 D10 -0.42004 -0.00089 -0.16371 -0.13953 -0.30333 -0.72337 D11 -1.47896 0.00014 -0.17829 -0.10969 -0.28789 -1.76685 D12 1.64098 -0.00087 -0.17702 -0.14321 -0.32024 1.32074 D13 -2.82126 -0.00062 0.05416 0.02323 0.07741 -2.74386 D14 -0.74778 -0.00023 0.05056 0.02614 0.07667 -0.67111 D15 1.26784 -0.00020 0.04248 0.02288 0.06533 1.33318 D16 1.34903 -0.00022 0.03891 0.02451 0.06348 1.41251 D17 -2.86067 0.00016 0.03532 0.02742 0.06275 -2.79792 D18 -0.84504 0.00020 0.02723 0.02416 0.05141 -0.79364 D19 -0.67431 -0.00004 0.05311 0.02718 0.08031 -0.59401 D20 1.39917 0.00034 0.04951 0.03009 0.07957 1.47874 D21 -2.86839 0.00038 0.04143 0.02683 0.06823 -2.80016 D22 -3.11318 0.00052 0.01912 0.02678 0.04572 -3.06746 D23 0.00726 -0.00048 0.02064 -0.00592 0.01490 0.02216 D24 2.96939 0.00000 -0.02279 -0.01339 -0.03619 2.93319 D25 0.87283 0.00003 -0.02108 -0.01116 -0.03224 0.84058 D26 -1.19726 0.00010 -0.02315 -0.01173 -0.03489 -1.23215 D27 0.89059 0.00002 -0.01798 -0.01277 -0.03075 0.85984 D28 -1.20597 0.00005 -0.01627 -0.01053 -0.02680 -1.23277 D29 3.00713 0.00012 -0.01834 -0.01110 -0.02945 2.97768 D30 -1.12084 -0.00019 -0.01071 -0.01309 -0.02377 -1.14461 D31 3.06578 -0.00016 -0.00899 -0.01085 -0.01982 3.04596 D32 0.99570 -0.00009 -0.01106 -0.01142 -0.02247 0.97322 D33 3.02245 0.00001 -0.01440 -0.00831 -0.02271 2.99975 D34 -1.17862 -0.00013 -0.01478 -0.01067 -0.02544 -1.20406 D35 0.91157 0.00019 -0.01822 -0.00972 -0.02794 0.88363 Item Value Threshold Converged? Maximum Force 0.009168 0.002500 NO RMS Force 0.001410 0.001667 YES Maximum Displacement 0.492358 0.010000 NO RMS Displacement 0.119271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461087 0.000000 3 C 2.405365 1.520615 0.000000 4 C 2.456552 1.543264 2.594965 0.000000 5 O 2.710333 2.425920 1.210976 3.660770 0.000000 6 O 3.621228 2.410990 1.360583 2.891715 2.245402 7 C 3.819103 2.606639 3.383361 1.526698 4.583809 8 O 4.756836 3.787585 4.656743 2.370544 5.829339 9 H 1.017557 2.039309 2.441182 3.333669 2.294015 10 H 1.016714 2.043249 3.272547 2.781956 3.638313 11 H 2.156782 1.114245 2.084475 2.155703 2.949161 12 H 2.501423 2.134857 3.469216 1.096758 4.411666 13 H 2.847493 2.179134 2.761723 1.095072 3.706618 14 H 4.271074 3.224387 1.873932 3.825845 2.258831 15 H 3.982180 2.779528 3.686910 2.163543 4.852152 16 H 4.331138 2.965218 3.232206 2.175398 4.425599 17 H 5.612573 4.527478 5.268592 3.214315 6.468624 6 7 8 9 10 6 O 0.000000 7 C 3.104242 0.000000 8 O 4.364905 1.427265 0.000000 9 H 3.787757 4.611300 5.667326 0.000000 10 H 4.410877 4.022742 4.831775 1.648624 0.000000 11 H 2.731072 2.663247 3.951860 2.538997 2.363343 12 H 3.954257 2.119619 2.482745 3.501403 2.453002 13 H 2.952377 2.165654 2.670069 3.668901 3.374217 14 H 0.972680 4.049558 5.274577 4.250211 5.130333 15 H 3.505367 1.105004 2.091452 4.699440 4.000549 16 H 2.525694 1.095394 2.090039 4.985915 4.727322 17 H 4.771389 1.954270 0.968717 6.482633 5.691330 11 12 13 14 15 11 H 0.000000 12 H 2.612802 0.000000 13 H 3.053697 1.752245 0.000000 14 H 3.530952 4.880579 3.767976 0.000000 15 H 2.381063 2.519815 3.074136 4.434837 0.000000 16 H 3.043876 3.043218 2.491829 3.371404 1.775996 17 H 4.554651 3.414438 3.508449 5.629823 2.388222 16 17 16 H 0.000000 17 H 2.278027 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.159368 1.871872 -0.075425 2 6 0 0.491267 0.634302 0.320601 3 6 0 1.434287 -0.516344 0.005960 4 6 0 -0.900935 0.560710 -0.341231 5 8 0 2.626313 -0.404936 -0.176043 6 8 0 0.825103 -1.732928 0.008108 7 6 0 -1.927318 -0.337514 0.344726 8 8 0 -3.191348 -0.043469 -0.249288 9 1 0 2.147530 1.813220 0.160199 10 1 0 0.757222 2.657225 0.429754 11 1 0 0.339910 0.553030 1.421522 12 1 0 -1.312142 1.577323 -0.324410 13 1 0 -0.803803 0.288786 -1.397549 14 1 0 1.535000 -2.382230 -0.135280 15 1 0 -1.944172 -0.119568 1.427892 16 1 0 -1.668629 -1.394946 0.223048 17 1 0 -3.830845 -0.692210 0.080245 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4535630 1.1799813 0.9179489 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.9739510281 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250307676 A.U. after 14 cycles Convg = 0.9233D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003557064 RMS 0.001106889 Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.52D-01 RLast= 8.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00234 0.00484 0.00696 0.01366 Eigenvalues --- 0.02925 0.03365 0.04034 0.04290 0.04709 Eigenvalues --- 0.04993 0.05361 0.05577 0.05926 0.07018 Eigenvalues --- 0.08863 0.10386 0.12615 0.13540 0.13642 Eigenvalues --- 0.15951 0.16072 0.16138 0.18152 0.19223 Eigenvalues --- 0.21072 0.22824 0.23684 0.26813 0.28120 Eigenvalues --- 0.28525 0.33936 0.34345 0.34381 0.34572 Eigenvalues --- 0.34670 0.35784 0.39288 0.43541 0.43957 Eigenvalues --- 0.44067 0.47926 0.51280 0.64380 1.02204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.510 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.64580 0.35420 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.08397148 RMS(Int)= 0.00981650 Iteration 2 RMS(Cart)= 0.01409690 RMS(Int)= 0.00025147 Iteration 3 RMS(Cart)= 0.00030136 RMS(Int)= 0.00014582 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76105 0.00007 0.00151 0.02333 0.02484 2.78589 R2 1.92290 0.00004 0.00024 0.00218 0.00242 1.92532 R3 1.92131 0.00005 0.00043 0.00145 0.00188 1.92319 R4 2.87355 0.00032 0.00202 0.00773 0.00975 2.88330 R5 2.91635 -0.00118 -0.00262 0.00108 -0.00154 2.91480 R6 2.10562 -0.00168 -0.00155 -0.00555 -0.00710 2.09852 R7 2.28841 0.00092 -0.00084 0.01271 0.01187 2.30029 R8 2.57113 -0.00356 0.00396 -0.06897 -0.06500 2.50613 R9 2.88504 -0.00108 0.00070 -0.00911 -0.00842 2.87662 R10 2.07257 0.00009 0.00044 -0.00152 -0.00109 2.07149 R11 2.06939 -0.00003 -0.00047 0.00123 0.00076 2.07015 R12 1.83810 0.00302 -0.00245 0.03739 0.03494 1.87304 R13 2.69714 -0.00077 -0.00139 0.00869 0.00730 2.70444 R14 2.08815 -0.00035 -0.00025 0.00067 0.00042 2.08857 R15 2.07000 0.00148 0.00050 0.00529 0.00579 2.07579 R16 1.83061 0.00010 0.00034 -0.00316 -0.00282 1.82779 A1 1.90971 0.00045 -0.00091 -0.00761 -0.00860 1.90111 A2 1.91637 -0.00001 -0.00072 -0.00938 -0.01018 1.90618 A3 1.88976 -0.00014 -0.00248 -0.00837 -0.01102 1.87874 A4 1.87683 0.00108 -0.00613 -0.00534 -0.01171 1.86512 A5 1.91416 0.00080 0.00107 -0.00419 -0.00351 1.91065 A6 1.97328 -0.00009 -0.00262 0.01677 0.01413 1.98741 A7 2.02043 -0.00317 0.00326 -0.02341 -0.02028 2.00015 A8 1.80646 0.00057 0.00191 0.00347 0.00560 1.81207 A9 1.87308 0.00071 0.00241 0.01396 0.01640 1.88948 A10 2.17966 0.00014 -0.00607 0.01216 0.00545 2.18511 A11 1.98081 -0.00355 0.00476 -0.01393 -0.00981 1.97100 A12 2.12143 0.00340 0.00170 0.00448 0.00555 2.12698 A13 2.02846 -0.00283 -0.00414 -0.00122 -0.00536 2.02309 A14 1.86236 0.00070 0.00334 -0.00214 0.00120 1.86356 A15 1.92357 0.00097 -0.00056 0.00081 0.00024 1.92381 A16 1.86126 0.00150 0.00031 0.01157 0.01188 1.87314 A17 1.92511 0.00030 -0.00033 -0.00480 -0.00513 1.91998 A18 1.85274 -0.00041 0.00209 -0.00401 -0.00190 1.85083 A19 1.84407 0.00005 0.00274 -0.02412 -0.02138 1.82268 A20 1.86209 0.00016 0.00230 -0.01020 -0.00788 1.85421 A21 1.91202 -0.00003 -0.00047 0.01220 0.01173 1.92375 A22 1.93829 -0.00054 -0.00255 0.00676 0.00419 1.94248 A23 1.93245 0.00020 0.00026 0.00207 0.00235 1.93480 A24 1.94099 0.00021 -0.00034 -0.00106 -0.00140 1.93959 A25 1.87852 -0.00001 0.00074 -0.00919 -0.00847 1.87005 A26 1.88084 -0.00005 -0.00015 0.00769 0.00754 1.88838 D1 -0.68204 -0.00120 -0.04168 0.00033 -0.04128 -0.72332 D2 -2.89263 0.00149 -0.04229 0.03600 -0.00623 -2.89886 D3 1.30098 0.00009 -0.04437 0.01021 -0.03415 1.26682 D4 -2.75383 -0.00129 -0.03770 0.02075 -0.01697 -2.77080 D5 1.31876 0.00140 -0.03831 0.05642 0.01808 1.33684 D6 -0.77081 0.00000 -0.04038 0.03063 -0.00985 -0.78066 D7 0.32562 0.00042 0.09715 0.09450 0.19152 0.51715 D8 -2.86997 0.00051 0.10861 0.15142 0.25994 -2.61003 D9 2.47222 0.00013 0.09598 0.06871 0.16478 2.63700 D10 -0.72337 0.00021 0.10744 0.12563 0.23320 -0.49017 D11 -1.76685 -0.00026 0.10197 0.07601 0.17796 -1.58889 D12 1.32074 -0.00017 0.11343 0.13293 0.24638 1.56712 D13 -2.74386 -0.00127 -0.02742 -0.06766 -0.09506 -2.83892 D14 -0.67111 -0.00059 -0.02716 -0.05525 -0.08238 -0.75348 D15 1.33318 -0.00022 -0.02314 -0.06073 -0.08385 1.24933 D16 1.41251 -0.00105 -0.02248 -0.04041 -0.06297 1.34954 D17 -2.79792 -0.00037 -0.02223 -0.02800 -0.05029 -2.84821 D18 -0.79364 0.00000 -0.01821 -0.03348 -0.05176 -0.84540 D19 -0.59401 -0.00044 -0.02844 -0.04088 -0.06928 -0.66328 D20 1.47874 0.00023 -0.02818 -0.02846 -0.05659 1.42215 D21 -2.80016 0.00061 -0.02417 -0.03395 -0.05806 -2.85822 D22 -3.06746 -0.00063 -0.01620 -0.02555 -0.04167 -3.10914 D23 0.02216 -0.00065 -0.00528 0.02953 0.02418 0.04633 D24 2.93319 0.00049 0.01282 0.01416 0.02697 2.96016 D25 0.84058 0.00017 0.01142 0.01091 0.02234 0.86292 D26 -1.23215 0.00053 0.01236 0.01037 0.02271 -1.20944 D27 0.85984 0.00025 0.01089 0.00923 0.02011 0.87995 D28 -1.23277 -0.00007 0.00949 0.00598 0.01548 -1.21729 D29 2.97768 0.00029 0.01043 0.00543 0.01586 2.99354 D30 -1.14461 -0.00024 0.00842 0.01004 0.01847 -1.12614 D31 3.04596 -0.00055 0.00702 0.00679 0.01384 3.05980 D32 0.97322 -0.00019 0.00796 0.00625 0.01421 0.98744 D33 2.99975 -0.00014 0.00804 0.02258 0.03063 3.03037 D34 -1.20406 0.00003 0.00901 0.03230 0.04131 -1.16275 D35 0.88363 0.00029 0.00990 0.02142 0.03131 0.91494 Item Value Threshold Converged? Maximum Force 0.003557 0.002500 NO RMS Force 0.001107 0.001667 YES Maximum Displacement 0.368600 0.010000 NO RMS Displacement 0.091354 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474232 0.000000 3 C 2.409642 1.525774 0.000000 4 C 2.463440 1.542448 2.581958 0.000000 5 O 2.754912 2.439416 1.217259 3.692238 0.000000 6 O 3.543247 2.379802 1.326185 2.764600 2.223744 7 C 3.837315 2.597819 3.323770 1.522244 4.535943 8 O 4.778086 3.782152 4.602323 2.362994 5.806866 9 H 1.018836 2.045901 2.449790 3.337900 2.326434 10 H 1.017708 2.048589 3.277495 2.790770 3.662897 11 H 2.175203 1.110487 2.090658 2.164643 2.899097 12 H 2.535598 2.134643 3.468939 1.096184 4.466205 13 H 2.811825 2.178890 2.761136 1.095476 3.780932 14 H 4.208211 3.207968 1.842931 3.732558 2.217580 15 H 4.045059 2.788779 3.641685 2.168380 4.790411 16 H 4.323951 2.950211 3.147111 2.176793 4.337056 17 H 5.636348 4.524662 5.213039 3.210943 6.429967 6 7 8 9 10 6 O 0.000000 7 C 2.986377 0.000000 8 O 4.202303 1.431130 0.000000 9 H 3.745846 4.615887 5.678789 0.000000 10 H 4.362964 4.070690 4.884536 1.643868 0.000000 11 H 2.823266 2.691216 3.978404 2.540664 2.381021 12 H 3.836746 2.124279 2.491571 3.530324 2.479347 13 H 2.766419 2.158323 2.647276 3.644076 3.334926 14 H 0.991169 3.941462 5.123064 4.215916 5.096699 15 H 3.470550 1.105224 2.096641 4.744265 4.101797 16 H 2.396678 1.098458 2.094795 4.962430 4.753931 17 H 4.637972 1.961673 0.967223 6.495251 5.749131 11 12 13 14 15 11 H 0.000000 12 H 2.599143 0.000000 13 H 3.065815 1.750854 0.000000 14 H 3.612807 4.795327 3.626682 0.000000 15 H 2.425136 2.528869 3.075279 4.393023 0.000000 16 H 3.078416 3.051682 2.493592 3.237488 1.773118 17 H 4.587392 3.417620 3.497826 5.496112 2.383375 16 17 16 H 0.000000 17 H 2.297635 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.224540 1.845410 -0.185220 2 6 0 0.510353 0.661401 0.326071 3 6 0 1.400503 -0.546379 0.048782 4 6 0 -0.889838 0.588177 -0.316771 5 8 0 2.616518 -0.524889 -0.001860 6 8 0 0.710751 -1.660273 -0.156764 7 6 0 -1.897842 -0.311116 0.384961 8 8 0 -3.165900 -0.039506 -0.220341 9 1 0 2.211417 1.765299 0.054955 10 1 0 0.862252 2.678839 0.272898 11 1 0 0.387415 0.652610 1.429697 12 1 0 -1.296869 1.605925 -0.305216 13 1 0 -0.807721 0.306888 -1.372328 14 1 0 1.402105 -2.357722 -0.290965 15 1 0 -1.922065 -0.086450 1.466838 16 1 0 -1.627896 -1.370725 0.280225 17 1 0 -3.810429 -0.667688 0.133903 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5089797 1.1981511 0.9340446 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.8396526927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.249052802 A.U. after 13 cycles Convg = 0.5876D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023215935 RMS 0.003509691 Step number 14 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.29D+00 RLast= 5.86D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00100 0.00234 0.00499 0.00774 0.01371 Eigenvalues --- 0.03303 0.04028 0.04282 0.04423 0.04709 Eigenvalues --- 0.05252 0.05381 0.05473 0.05837 0.07106 Eigenvalues --- 0.08873 0.11141 0.12700 0.13536 0.15933 Eigenvalues --- 0.16042 0.16081 0.17063 0.18501 0.19996 Eigenvalues --- 0.22269 0.23077 0.26732 0.27672 0.28046 Eigenvalues --- 0.33410 0.34045 0.34336 0.34392 0.34583 Eigenvalues --- 0.34776 0.37939 0.40985 0.43837 0.43957 Eigenvalues --- 0.45985 0.47830 0.51288 0.64068 1.02177 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.885 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02616615 RMS(Int)= 0.00043043 Iteration 2 RMS(Cart)= 0.00059480 RMS(Int)= 0.00008021 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00008021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78589 -0.00624 0.00000 -0.01838 -0.01838 2.76751 R2 1.92532 -0.00018 0.00000 -0.00153 -0.00153 1.92379 R3 1.92319 0.00005 0.00000 -0.00081 -0.00081 1.92238 R4 2.88330 0.00230 0.00000 -0.00220 -0.00220 2.88109 R5 2.91480 -0.00088 0.00000 -0.00380 -0.00380 2.91101 R6 2.09852 -0.00033 0.00000 0.00200 0.00200 2.10051 R7 2.30029 -0.00422 0.00000 -0.01029 -0.01029 2.28999 R8 2.50613 0.02322 0.00000 0.05457 0.05457 2.56069 R9 2.87662 0.00147 0.00000 0.00671 0.00671 2.88333 R10 2.07149 0.00067 0.00000 0.00171 0.00171 2.07320 R11 2.07015 -0.00065 0.00000 -0.00138 -0.00138 2.06877 R12 1.87304 -0.01134 0.00000 -0.02863 -0.02863 1.84441 R13 2.70444 -0.00271 0.00000 -0.00817 -0.00817 2.69627 R14 2.08857 -0.00038 0.00000 -0.00088 -0.00088 2.08769 R15 2.07579 -0.00127 0.00000 -0.00334 -0.00334 2.07245 R16 1.82779 0.00156 0.00000 0.00282 0.00282 1.83061 A1 1.90111 -0.00086 0.00000 0.00408 0.00405 1.90516 A2 1.90618 0.00076 0.00000 0.00707 0.00705 1.91323 A3 1.87874 0.00010 0.00000 0.00480 0.00475 1.88348 A4 1.86512 -0.00208 0.00000 -0.00164 -0.00175 1.86336 A5 1.91065 -0.00016 0.00000 0.00318 0.00309 1.91374 A6 1.98741 -0.00056 0.00000 -0.01289 -0.01291 1.97450 A7 2.00015 0.00334 0.00000 0.01860 0.01857 2.01872 A8 1.81207 0.00043 0.00000 0.00043 0.00044 1.81251 A9 1.88948 -0.00085 0.00000 -0.00767 -0.00771 1.88178 A10 2.18511 -0.00754 0.00000 -0.01557 -0.01591 2.16920 A11 1.97100 0.00699 0.00000 0.01529 0.01495 1.98595 A12 2.12698 0.00059 0.00000 0.00089 0.00055 2.12754 A13 2.02309 0.00099 0.00000 -0.00275 -0.00275 2.02034 A14 1.86356 0.00023 0.00000 0.00412 0.00411 1.86767 A15 1.92381 -0.00089 0.00000 -0.00179 -0.00179 1.92202 A16 1.87314 -0.00113 0.00000 -0.00681 -0.00681 1.86633 A17 1.91998 0.00033 0.00000 0.00296 0.00296 1.92294 A18 1.85083 0.00042 0.00000 0.00486 0.00486 1.85569 A19 1.82268 0.00567 0.00000 0.02200 0.02200 1.84468 A20 1.85421 0.00203 0.00000 0.00945 0.00947 1.86368 A21 1.92375 -0.00116 0.00000 -0.01031 -0.01032 1.91343 A22 1.94248 -0.00091 0.00000 -0.00747 -0.00749 1.93499 A23 1.93480 -0.00056 0.00000 -0.00119 -0.00116 1.93364 A24 1.93959 -0.00044 0.00000 0.00148 0.00150 1.94110 A25 1.87005 0.00095 0.00000 0.00755 0.00751 1.87756 A26 1.88838 -0.00146 0.00000 -0.00678 -0.00678 1.88160 D1 -0.72332 0.00127 0.00000 -0.00481 -0.00483 -0.72815 D2 -2.89886 -0.00139 0.00000 -0.02850 -0.02846 -2.92732 D3 1.26682 0.00021 0.00000 -0.01212 -0.01210 1.25472 D4 -2.77080 0.00121 0.00000 -0.01690 -0.01694 -2.78774 D5 1.33684 -0.00145 0.00000 -0.04058 -0.04058 1.29627 D6 -0.78066 0.00015 0.00000 -0.02421 -0.02422 -0.80488 D7 0.51715 0.00054 0.00000 -0.01916 -0.01924 0.49790 D8 -2.61003 -0.00237 0.00000 -0.06695 -0.06690 -2.67693 D9 2.63700 0.00095 0.00000 -0.00448 -0.00455 2.63245 D10 -0.49017 -0.00195 0.00000 -0.05228 -0.05221 -0.54238 D11 -1.58889 0.00193 0.00000 -0.00386 -0.00390 -1.59280 D12 1.56712 -0.00097 0.00000 -0.05165 -0.05156 1.51556 D13 -2.83892 0.00087 0.00000 0.02734 0.02737 -2.81155 D14 -0.75348 0.00021 0.00000 0.01996 0.01998 -0.73350 D15 1.24933 0.00039 0.00000 0.02703 0.02705 1.27638 D16 1.34954 0.00142 0.00000 0.01460 0.01456 1.36410 D17 -2.84821 0.00077 0.00000 0.00723 0.00718 -2.84103 D18 -0.84540 0.00094 0.00000 0.01429 0.01425 -0.83115 D19 -0.66328 -0.00049 0.00000 0.00833 0.00835 -0.65493 D20 1.42215 -0.00114 0.00000 0.00096 0.00097 1.42312 D21 -2.85822 -0.00097 0.00000 0.00802 0.00804 -2.85018 D22 -3.10914 0.00085 0.00000 0.01144 0.01164 -3.09750 D23 0.04633 -0.00187 0.00000 -0.03439 -0.03459 0.01175 D24 2.96016 -0.00008 0.00000 -0.00383 -0.00382 2.95634 D25 0.86292 0.00002 0.00000 -0.00235 -0.00232 0.86060 D26 -1.20944 0.00015 0.00000 -0.00036 -0.00037 -1.20981 D27 0.87995 -0.00017 0.00000 -0.00239 -0.00240 0.87756 D28 -1.21729 -0.00007 0.00000 -0.00091 -0.00090 -1.21819 D29 2.99354 0.00006 0.00000 0.00108 0.00105 2.99459 D30 -1.12614 -0.00022 0.00000 -0.00592 -0.00592 -1.13207 D31 3.05980 -0.00012 0.00000 -0.00444 -0.00442 3.05538 D32 0.98744 0.00001 0.00000 -0.00245 -0.00247 0.98497 D33 3.03037 0.00013 0.00000 -0.00982 -0.00981 3.02056 D34 -1.16275 -0.00034 0.00000 -0.01718 -0.01717 -1.17993 D35 0.91494 0.00021 0.00000 -0.00752 -0.00753 0.90741 Item Value Threshold Converged? Maximum Force 0.023216 0.002500 NO RMS Force 0.003510 0.001667 NO Maximum Displacement 0.076187 0.010000 NO RMS Displacement 0.026315 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464503 0.000000 3 C 2.399401 1.524608 0.000000 4 C 2.456609 1.540438 2.594549 0.000000 5 O 2.723370 2.423728 1.211812 3.690570 0.000000 6 O 3.581942 2.413946 1.355060 2.830999 2.245015 7 C 3.826859 2.596874 3.347091 1.525795 4.550596 8 O 4.775224 3.783344 4.626337 2.370838 5.822488 9 H 1.018028 2.039532 2.443395 3.335017 2.298686 10 H 1.017280 2.044538 3.273717 2.769561 3.639988 11 H 2.158522 1.111543 2.090752 2.157859 2.886532 12 H 2.528578 2.136658 3.478787 1.097090 4.456152 13 H 2.818148 2.175272 2.771953 1.094747 3.784115 14 H 4.238664 3.230958 1.871962 3.781545 2.261183 15 H 4.013213 2.776932 3.652962 2.163605 4.789339 16 H 4.311619 2.942318 3.169255 2.173211 4.360184 17 H 5.628328 4.520077 5.230256 3.215684 6.441720 6 7 8 9 10 6 O 0.000000 7 C 3.044912 0.000000 8 O 4.268865 1.426805 0.000000 9 H 3.778459 4.607970 5.677169 0.000000 10 H 4.399798 4.043552 4.858463 1.645717 0.000000 11 H 2.831433 2.677975 3.964608 2.520869 2.373803 12 H 3.902436 2.122907 2.496087 3.522863 2.452103 13 H 2.841805 2.163049 2.662730 3.657747 3.324198 14 H 0.976020 3.989400 5.180146 4.246895 5.125115 15 H 3.505767 1.104759 2.091703 4.710109 4.056211 16 H 2.442366 1.096692 2.090710 4.955949 4.727894 17 H 4.685751 1.954375 0.968717 6.486892 5.720550 11 12 13 14 15 11 H 0.000000 12 H 2.596213 0.000000 13 H 3.058634 1.754194 0.000000 14 H 3.615215 4.844056 3.687064 0.000000 15 H 2.400034 2.518487 3.072901 4.420680 0.000000 16 H 3.059432 3.046145 2.490818 3.281913 1.776217 17 H 4.566723 3.423293 3.508904 5.537743 2.380234 16 17 16 H 0.000000 17 H 2.286647 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.203802 1.848072 -0.164836 2 6 0 0.501450 0.654222 0.310765 3 6 0 1.414585 -0.534064 0.030425 4 6 0 -0.897559 0.586410 -0.330423 5 8 0 2.624003 -0.470617 -0.011676 6 8 0 0.752878 -1.705231 -0.132967 7 6 0 -1.907404 -0.313778 0.375215 8 8 0 -3.179490 -0.045922 -0.212850 9 1 0 2.186050 1.783452 0.094767 10 1 0 0.815285 2.674349 0.283695 11 1 0 0.371047 0.634998 1.414465 12 1 0 -1.308598 1.603425 -0.312169 13 1 0 -0.815103 0.306762 -1.385633 14 1 0 1.443385 -2.382680 -0.262882 15 1 0 -1.918558 -0.083456 1.455641 16 1 0 -1.633478 -1.369928 0.264563 17 1 0 -3.812198 -0.686006 0.145460 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4807989 1.1902630 0.9258246 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8183737030 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250454471 A.U. after 12 cycles Convg = 0.6287D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000971998 RMS 0.000285539 Step number 15 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.82D-01 RLast= 1.57D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00138 0.00234 0.00488 0.00744 0.01367 Eigenvalues --- 0.03323 0.03960 0.04196 0.04361 0.04722 Eigenvalues --- 0.05075 0.05357 0.05491 0.05853 0.07142 Eigenvalues --- 0.08838 0.11088 0.12681 0.13559 0.15942 Eigenvalues --- 0.16049 0.16080 0.16977 0.18719 0.20091 Eigenvalues --- 0.22105 0.22901 0.26713 0.27567 0.28258 Eigenvalues --- 0.32967 0.34088 0.34336 0.34395 0.34572 Eigenvalues --- 0.34730 0.36464 0.41113 0.43875 0.43957 Eigenvalues --- 0.46119 0.47981 0.51237 0.64483 1.02156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.53061 -0.15234 0.22147 -0.59975 Cosine: 0.977 > 0.500 Length: 1.253 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.05915946 RMS(Int)= 0.00331500 Iteration 2 RMS(Cart)= 0.00435862 RMS(Int)= 0.00002609 Iteration 3 RMS(Cart)= 0.00001895 RMS(Int)= 0.00002335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76751 -0.00063 -0.00291 -0.00136 -0.00427 2.76324 R2 1.92379 0.00004 -0.00030 0.00008 -0.00022 1.92357 R3 1.92238 0.00001 -0.00045 -0.00006 -0.00051 1.92187 R4 2.88109 0.00072 -0.00090 0.00125 0.00035 2.88144 R5 2.91101 -0.00048 0.00184 0.00097 0.00282 2.91382 R6 2.10051 -0.00040 0.00100 -0.00154 -0.00054 2.09997 R7 2.28999 0.00018 0.00045 -0.00015 0.00030 2.29030 R8 2.56069 -0.00084 -0.00235 -0.00003 -0.00238 2.55831 R9 2.88333 -0.00024 -0.00080 0.00049 -0.00031 2.88302 R10 2.07320 0.00007 -0.00025 -0.00018 -0.00043 2.07277 R11 2.06877 -0.00006 0.00036 0.00012 0.00048 2.06925 R12 1.84441 0.00036 0.00218 -0.00178 0.00040 1.84481 R13 2.69627 -0.00041 0.00077 -0.00088 -0.00011 2.69616 R14 2.08769 -0.00008 0.00012 -0.00015 -0.00003 2.08766 R15 2.07245 0.00023 -0.00043 0.00040 -0.00003 2.07242 R16 1.83061 0.00010 -0.00014 0.00034 0.00020 1.83081 A1 1.90516 -0.00013 0.00043 0.00163 0.00205 1.90721 A2 1.91323 0.00009 0.00111 0.00281 0.00391 1.91714 A3 1.88348 0.00003 0.00254 0.00101 0.00354 1.88702 A4 1.86336 0.00025 0.00502 0.00345 0.00843 1.87179 A5 1.91374 0.00005 -0.00150 0.00083 -0.00066 1.91309 A6 1.97450 -0.00014 0.00293 -0.00026 0.00265 1.97715 A7 2.01872 -0.00047 -0.00334 -0.00455 -0.00789 2.01083 A8 1.81251 0.00010 -0.00088 0.00041 -0.00052 1.81199 A9 1.88178 0.00019 -0.00196 -0.00001 -0.00199 1.87979 A10 2.16920 -0.00060 0.00391 0.00003 0.00384 2.17305 A11 1.98595 -0.00040 -0.00383 -0.00285 -0.00678 1.97917 A12 2.12754 0.00097 -0.00048 0.00286 0.00228 2.12982 A13 2.02034 -0.00039 0.00352 -0.00131 0.00221 2.02255 A14 1.86767 0.00011 -0.00301 0.00133 -0.00170 1.86597 A15 1.92202 0.00005 0.00009 -0.00174 -0.00165 1.92037 A16 1.86633 0.00023 0.00035 0.00224 0.00259 1.86893 A17 1.92294 0.00007 0.00019 -0.00058 -0.00038 1.92256 A18 1.85569 -0.00002 -0.00168 0.00041 -0.00127 1.85442 A19 1.84468 0.00032 -0.00105 0.00292 0.00187 1.84655 A20 1.86368 0.00009 -0.00186 0.00210 0.00025 1.86393 A21 1.91343 -0.00011 -0.00024 -0.00067 -0.00091 1.91252 A22 1.93499 -0.00022 0.00192 -0.00213 -0.00021 1.93478 A23 1.93364 0.00005 -0.00017 0.00087 0.00071 1.93435 A24 1.94110 0.00011 0.00085 -0.00001 0.00084 1.94194 A25 1.87756 0.00007 -0.00048 -0.00019 -0.00068 1.87687 A26 1.88160 -0.00018 -0.00049 -0.00014 -0.00063 1.88097 D1 -0.72815 -0.00015 0.05240 0.00982 0.06220 -0.66594 D2 -2.92732 0.00024 0.05415 0.01264 0.06681 -2.86051 D3 1.25472 0.00005 0.05578 0.01225 0.06805 1.32276 D4 -2.78774 -0.00016 0.04842 0.00600 0.05439 -2.73336 D5 1.29627 0.00023 0.05017 0.00882 0.05900 1.35526 D6 -0.80488 0.00004 0.05180 0.00842 0.06023 -0.74465 D7 0.49790 0.00018 -0.10226 -0.03741 -0.13966 0.35824 D8 -2.67693 -0.00050 -0.12106 -0.03620 -0.15724 -2.83416 D9 2.63245 0.00012 -0.10261 -0.03673 -0.13937 2.49308 D10 -0.54238 -0.00057 -0.12141 -0.03552 -0.15694 -0.69933 D11 -1.59280 0.00017 -0.10741 -0.03889 -0.14631 -1.73911 D12 1.51556 -0.00051 -0.12622 -0.03768 -0.16389 1.35167 D13 -2.81155 -0.00010 0.02499 -0.00470 0.02031 -2.79125 D14 -0.73350 0.00002 0.02542 -0.00170 0.02374 -0.70976 D15 1.27638 0.00008 0.02182 -0.00137 0.02047 1.29685 D16 1.36410 -0.00013 0.02198 -0.00667 0.01530 1.37940 D17 -2.84103 -0.00000 0.02242 -0.00367 0.01873 -2.82230 D18 -0.83115 0.00005 0.01881 -0.00334 0.01546 -0.81568 D19 -0.65493 -0.00012 0.02639 -0.00451 0.02188 -0.63305 D20 1.42312 0.00001 0.02683 -0.00151 0.02532 1.44844 D21 -2.85018 0.00006 0.02323 -0.00118 0.02205 -2.82813 D22 -3.09750 0.00019 0.01783 -0.00660 0.01126 -3.08624 D23 0.01175 -0.00051 -0.00027 -0.00548 -0.00578 0.00596 D24 2.95634 0.00008 -0.01353 0.00564 -0.00788 2.94846 D25 0.86060 0.00003 -0.01212 0.00374 -0.00837 0.85223 D26 -1.20981 0.00014 -0.01253 0.00571 -0.00682 -1.21664 D27 0.87756 0.00002 -0.01211 0.00315 -0.00897 0.86859 D28 -1.21819 -0.00003 -0.01069 0.00124 -0.00945 -1.22764 D29 2.99459 0.00008 -0.01110 0.00321 -0.00791 2.98668 D30 -1.13207 -0.00012 -0.01041 0.00172 -0.00870 -1.14076 D31 3.05538 -0.00017 -0.00900 -0.00018 -0.00918 3.04619 D32 0.98497 -0.00005 -0.00941 0.00178 -0.00764 0.97733 D33 3.02056 -0.00001 -0.00724 -0.00163 -0.00886 3.01170 D34 -1.17993 -0.00007 -0.00874 -0.00068 -0.00942 -1.18935 D35 0.90741 0.00013 -0.00891 -0.00035 -0.00926 0.89815 Item Value Threshold Converged? Maximum Force 0.000972 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.231828 0.010000 NO RMS Displacement 0.059224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462245 0.000000 3 C 2.405241 1.524792 0.000000 4 C 2.455452 1.541928 2.589506 0.000000 5 O 2.707532 2.426449 1.211973 3.659368 0.000000 6 O 3.609868 2.407755 1.353802 2.868999 2.245450 7 C 3.823083 2.599802 3.351377 1.525629 4.554604 8 O 4.768836 3.785060 4.628441 2.370879 5.806607 9 H 1.017912 2.038870 2.430492 3.328299 2.272372 10 H 1.017009 2.045019 3.270846 2.799322 3.624933 11 H 2.158144 1.111257 2.090300 2.157446 2.942379 12 H 2.517277 2.136504 3.472211 1.096864 4.421837 13 H 2.825994 2.175573 2.757336 1.095000 3.707587 14 H 4.265026 3.227527 1.872297 3.806305 2.264105 15 H 4.001475 2.776024 3.657686 2.162775 4.823374 16 H 4.315326 2.948295 3.178329 2.172903 4.370865 17 H 5.622532 4.522262 5.233328 3.215038 6.436622 6 7 8 9 10 6 O 0.000000 7 C 3.048860 0.000000 8 O 4.304040 1.426747 0.000000 9 H 3.771137 4.608815 5.672592 0.000000 10 H 4.405229 4.056558 4.880193 1.647520 0.000000 11 H 2.746662 2.672668 3.960430 2.547553 2.359816 12 H 3.934763 2.124554 2.494575 3.516510 2.487854 13 H 2.931938 2.162818 2.666774 3.638646 3.371553 14 H 0.976232 3.993496 5.207961 4.237616 5.128527 15 H 3.455795 1.104741 2.092136 4.717588 4.049246 16 H 2.448912 1.096675 2.091232 4.957420 4.741497 17 H 4.704464 1.953976 0.968821 6.485064 5.738536 11 12 13 14 15 11 H 0.000000 12 H 2.605022 0.000000 13 H 3.055431 1.753380 0.000000 14 H 3.553536 4.866212 3.746088 0.000000 15 H 2.392177 2.523481 3.072029 4.386343 0.000000 16 H 3.052095 3.046728 2.487582 3.288823 1.775745 17 H 4.562337 3.423976 3.508992 5.553241 2.383806 16 17 16 H 0.000000 17 H 2.283842 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.194116 1.859885 -0.093911 2 6 0 0.499552 0.644396 0.328379 3 6 0 1.415157 -0.532876 0.011066 4 6 0 -0.893592 0.589090 -0.330128 5 8 0 2.612171 -0.445716 -0.157575 6 8 0 0.772375 -1.724211 -0.007101 7 6 0 -1.913101 -0.324021 0.343946 8 8 0 -3.179232 -0.035421 -0.247012 9 1 0 2.186294 1.769701 0.114881 10 1 0 0.834047 2.659759 0.420733 11 1 0 0.356140 0.580141 1.428468 12 1 0 -1.301999 1.606600 -0.298697 13 1 0 -0.797558 0.330049 -1.389704 14 1 0 1.462302 -2.396070 -0.167211 15 1 0 -1.930953 -0.121081 1.429739 16 1 0 -1.642296 -1.378159 0.209206 17 1 0 -3.815397 -0.686883 0.083904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4545826 1.1919956 0.9248189 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.7223453934 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250566651 A.U. after 12 cycles Convg = 0.8279D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000940627 RMS 0.000242949 Step number 16 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 4.06D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00109 0.00235 0.00449 0.00734 0.01351 Eigenvalues --- 0.03288 0.03748 0.04240 0.04392 0.04710 Eigenvalues --- 0.05020 0.05354 0.05498 0.05838 0.07106 Eigenvalues --- 0.08856 0.11070 0.12694 0.13553 0.15955 Eigenvalues --- 0.16063 0.16105 0.16972 0.18731 0.19734 Eigenvalues --- 0.22091 0.22982 0.26978 0.27808 0.28914 Eigenvalues --- 0.30929 0.34056 0.34360 0.34392 0.34596 Eigenvalues --- 0.34714 0.36467 0.41097 0.43847 0.43940 Eigenvalues --- 0.44199 0.47779 0.51243 0.64630 1.02205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.27474 -0.57969 0.05847 -0.12447 0.23392 DIIS coeff's: -0.76621 0.90324 Cosine: 0.576 > 0.500 Length: 3.854 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.05461875 RMS(Int)= 0.00215718 Iteration 2 RMS(Cart)= 0.00310021 RMS(Int)= 0.00003892 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00003862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003862 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76324 -0.00022 0.00320 -0.00049 0.00270 2.76595 R2 1.92357 -0.00008 0.00054 -0.00034 0.00020 1.92377 R3 1.92187 -0.00007 0.00068 -0.00029 0.00039 1.92226 R4 2.88144 0.00012 0.00335 0.00092 0.00427 2.88571 R5 2.91382 -0.00002 -0.00404 0.00113 -0.00291 2.91091 R6 2.09997 -0.00040 -0.00305 -0.00016 -0.00321 2.09676 R7 2.29030 -0.00011 0.00011 -0.00043 -0.00032 2.28998 R8 2.55831 0.00037 -0.00206 0.00179 -0.00027 2.55805 R9 2.88302 -0.00013 -0.00031 0.00015 -0.00017 2.88286 R10 2.07277 -0.00001 0.00051 -0.00008 0.00043 2.07320 R11 2.06925 0.00003 -0.00050 0.00016 -0.00033 2.06892 R12 1.84481 0.00004 0.00002 0.00047 0.00049 1.84530 R13 2.69616 -0.00041 -0.00134 -0.00050 -0.00184 2.69432 R14 2.08766 -0.00009 -0.00038 0.00003 -0.00035 2.08731 R15 2.07242 0.00028 0.00129 -0.00002 0.00127 2.07369 R16 1.83081 0.00000 0.00020 -0.00018 0.00002 1.83082 A1 1.90721 0.00029 -0.00184 0.00188 0.00006 1.90727 A2 1.91714 -0.00007 -0.00174 -0.00024 -0.00195 1.91519 A3 1.88702 -0.00003 -0.00382 0.00105 -0.00272 1.88431 A4 1.87179 0.00042 -0.00804 -0.00071 -0.00876 1.86303 A5 1.91309 0.00008 0.00076 -0.00134 -0.00066 1.91242 A6 1.97715 -0.00007 -0.00176 0.00131 -0.00043 1.97671 A7 2.01083 -0.00087 0.00051 -0.00154 -0.00101 2.00982 A8 1.81199 0.00019 0.00352 0.00204 0.00573 1.81772 A9 1.87979 0.00023 0.00479 0.00046 0.00531 1.88510 A10 2.17305 0.00047 -0.00715 0.00201 -0.00504 2.16801 A11 1.97917 -0.00094 0.00357 -0.00067 0.00299 1.98216 A12 2.12982 0.00047 0.00376 -0.00119 0.00266 2.13248 A13 2.02255 -0.00051 -0.00631 0.00063 -0.00566 2.01690 A14 1.86597 0.00010 0.00446 -0.00139 0.00307 1.86904 A15 1.92037 0.00018 -0.00149 0.00079 -0.00065 1.91971 A16 1.86893 0.00030 0.00271 -0.00045 0.00223 1.87116 A17 1.92256 0.00006 -0.00124 0.00074 -0.00047 1.92210 A18 1.85442 -0.00008 0.00290 -0.00054 0.00237 1.85679 A19 1.84655 0.00022 0.00212 0.00005 0.00217 1.84873 A20 1.86393 0.00003 0.00202 -0.00062 0.00140 1.86533 A21 1.91252 -0.00001 0.00015 0.00009 0.00025 1.91277 A22 1.93478 -0.00009 -0.00340 0.00070 -0.00270 1.93208 A23 1.93435 0.00003 0.00080 -0.00019 0.00061 1.93496 A24 1.94194 0.00004 0.00016 0.00018 0.00034 1.94227 A25 1.87687 -0.00000 0.00023 -0.00016 0.00008 1.87695 A26 1.88097 -0.00007 -0.00014 -0.00005 -0.00019 1.88078 D1 -0.66594 -0.00036 -0.05623 0.00493 -0.05128 -0.71723 D2 -2.86051 0.00038 -0.05204 0.00816 -0.04388 -2.90439 D3 1.32276 0.00008 -0.05750 0.00766 -0.04990 1.27286 D4 -2.73336 -0.00046 -0.04957 0.00266 -0.04686 -2.78022 D5 1.35526 0.00029 -0.04538 0.00590 -0.03945 1.31581 D6 -0.74465 -0.00002 -0.05084 0.00539 -0.04548 -0.79013 D7 0.35824 0.00011 0.13641 -0.01532 0.12104 0.47928 D8 -2.83416 0.00013 0.14900 -0.01197 0.13703 -2.69713 D9 2.49308 -0.00005 0.13157 -0.01861 0.11298 2.60606 D10 -0.69933 -0.00003 0.14416 -0.01526 0.12898 -0.57035 D11 -1.73911 -0.00009 0.14032 -0.01751 0.12275 -1.61636 D12 1.35167 -0.00007 0.15291 -0.01417 0.13875 1.49041 D13 -2.79125 -0.00024 -0.04424 -0.00656 -0.05081 -2.84206 D14 -0.70976 -0.00011 -0.04153 -0.00776 -0.04926 -0.75903 D15 1.29685 -0.00006 -0.03638 -0.00875 -0.04513 1.25173 D16 1.37940 -0.00024 -0.03461 -0.00354 -0.03818 1.34122 D17 -2.82230 -0.00011 -0.03190 -0.00473 -0.03664 -2.85894 D18 -0.81568 -0.00006 -0.02675 -0.00573 -0.03250 -0.84818 D19 -0.63305 -0.00013 -0.04284 -0.00550 -0.04834 -0.68139 D20 1.44844 -0.00000 -0.04014 -0.00669 -0.04679 1.40165 D21 -2.82813 0.00005 -0.03499 -0.00768 -0.04266 -2.87079 D22 -3.08624 -0.00027 -0.02127 -0.00570 -0.02689 -3.11312 D23 0.00596 -0.00025 -0.00908 -0.00235 -0.01152 -0.00555 D24 2.94846 0.00008 0.01882 -0.00393 0.01489 2.96335 D25 0.85223 0.00002 0.01660 -0.00339 0.01321 0.86543 D26 -1.21664 0.00009 0.01828 -0.00369 0.01460 -1.20203 D27 0.86859 0.00005 0.01512 -0.00223 0.01289 0.88148 D28 -1.22764 0.00000 0.01289 -0.00169 0.01121 -1.21643 D29 2.98668 0.00007 0.01458 -0.00198 0.01260 2.99929 D30 -1.14076 -0.00005 0.01083 -0.00171 0.00911 -1.13166 D31 3.04619 -0.00010 0.00860 -0.00117 0.00742 3.05361 D32 0.97733 -0.00003 0.01029 -0.00147 0.00881 0.98614 D33 3.01170 0.00001 0.01267 0.00137 0.01404 3.02574 D34 -1.18935 0.00003 0.01453 0.00101 0.01553 -1.17381 D35 0.89815 0.00008 0.01545 0.00081 0.01625 0.91440 Item Value Threshold Converged? Maximum Force 0.000941 0.002500 YES RMS Force 0.000243 0.001667 YES Maximum Displacement 0.216132 0.010000 NO RMS Displacement 0.054163 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463676 0.000000 3 C 2.400432 1.527053 0.000000 4 C 2.454756 1.540387 2.589276 0.000000 5 O 2.719181 2.425191 1.211803 3.680962 0.000000 6 O 3.583880 2.411925 1.353659 2.826016 2.246823 7 C 3.827963 2.593807 3.323860 1.525542 4.529341 8 O 4.780634 3.782263 4.605522 2.371268 5.800344 9 H 1.018015 2.040250 2.441336 3.332301 2.291666 10 H 1.017214 2.045097 3.274713 2.778368 3.636004 11 H 2.157778 1.109559 2.095539 2.158866 2.899787 12 H 2.537772 2.137649 3.479016 1.097091 4.454640 13 H 2.802593 2.173606 2.767850 1.094824 3.765201 14 H 4.242348 3.232797 1.873835 3.772487 2.268654 15 H 4.022884 2.774055 3.629387 2.162745 4.775089 16 H 4.299666 2.933036 3.131890 2.171390 4.321907 17 H 5.632232 4.516925 5.203585 3.215873 6.414550 6 7 8 9 10 6 O 0.000000 7 C 3.001345 0.000000 8 O 4.231434 1.425772 0.000000 9 H 3.776077 4.607792 5.680425 0.000000 10 H 4.400153 4.063249 4.885263 1.646147 0.000000 11 H 2.820636 2.685410 3.969724 2.528974 2.371331 12 H 3.898351 2.126320 2.503355 3.532545 2.471518 13 H 2.858447 2.162271 2.662764 3.637636 3.318585 14 H 0.976490 3.943844 5.133835 4.247888 5.128017 15 H 3.448531 1.104556 2.091574 4.722179 4.085434 16 H 2.382438 1.097347 2.091134 4.939197 4.735017 17 H 4.636946 1.952995 0.968829 6.488374 5.747230 11 12 13 14 15 11 H 0.000000 12 H 2.589605 0.000000 13 H 3.059646 1.754978 0.000000 14 H 3.616548 4.838370 3.689719 0.000000 15 H 2.406879 2.520928 3.071776 4.368018 0.000000 16 H 3.067510 3.048025 2.488089 3.216873 1.776186 17 H 4.571610 3.429416 3.510211 5.478520 2.377433 16 17 16 H 0.000000 17 H 2.288706 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.226109 1.842335 -0.156537 2 6 0 0.508723 0.659433 0.321423 3 6 0 1.401289 -0.544522 0.028660 4 6 0 -0.890054 0.609297 -0.321773 5 8 0 2.610034 -0.495526 -0.042060 6 8 0 0.717594 -1.704938 -0.106950 7 6 0 -1.897222 -0.308796 0.363789 8 8 0 -3.169395 -0.036504 -0.219527 9 1 0 2.211667 1.757725 0.084026 10 1 0 0.861473 2.673787 0.302216 11 1 0 0.380454 0.640359 1.423377 12 1 0 -1.299296 1.626468 -0.283106 13 1 0 -0.805357 0.350556 -1.382206 14 1 0 1.390154 -2.395506 -0.262876 15 1 0 -1.909247 -0.101057 1.448568 16 1 0 -1.615454 -1.361091 0.231670 17 1 0 -3.799435 -0.684316 0.129785 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4705887 1.2004796 0.9306156 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3097871465 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250449515 A.U. after 12 cycles Convg = 0.7508D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001737978 RMS 0.000482790 Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.08D+00 RLast= 3.61D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00109 0.00234 0.00483 0.00757 0.01334 Eigenvalues --- 0.03355 0.03442 0.04248 0.04333 0.04708 Eigenvalues --- 0.04946 0.05352 0.05512 0.05864 0.07097 Eigenvalues --- 0.08792 0.11072 0.12678 0.13584 0.15953 Eigenvalues --- 0.16046 0.16101 0.16969 0.18694 0.19907 Eigenvalues --- 0.22228 0.23916 0.27053 0.27810 0.28376 Eigenvalues --- 0.32049 0.34041 0.34361 0.34393 0.34587 Eigenvalues --- 0.34805 0.36045 0.41173 0.43851 0.43965 Eigenvalues --- 0.44137 0.48042 0.51235 0.65006 1.02382 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.77264 0.32014 -0.27709 -0.06233 0.33105 DIIS coeff's: 0.07760 -0.87475 0.71275 Cosine: 0.785 > 0.500 Length: 0.685 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02686364 RMS(Int)= 0.00058236 Iteration 2 RMS(Cart)= 0.00081304 RMS(Int)= 0.00002425 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76595 -0.00033 -0.00167 -0.00040 -0.00207 2.76387 R2 1.92377 -0.00002 -0.00016 -0.00008 -0.00024 1.92353 R3 1.92226 -0.00000 -0.00027 -0.00002 -0.00029 1.92197 R4 2.88571 0.00060 -0.00199 0.00015 -0.00184 2.88387 R5 2.91091 0.00043 0.00157 0.00064 0.00221 2.91312 R6 2.09676 0.00047 0.00141 -0.00056 0.00085 2.09761 R7 2.28998 -0.00010 0.00008 -0.00013 -0.00005 2.28993 R8 2.55805 -0.00022 0.00028 -0.00012 0.00016 2.55821 R9 2.88286 0.00033 0.00006 0.00010 0.00016 2.88302 R10 2.07320 0.00005 -0.00024 0.00009 -0.00015 2.07306 R11 2.06892 -0.00006 0.00023 -0.00008 0.00014 2.06906 R12 1.84530 -0.00003 -0.00034 -0.00015 -0.00049 1.84481 R13 2.69432 0.00032 0.00067 -0.00017 0.00050 2.69482 R14 2.08731 0.00013 0.00016 -0.00010 0.00006 2.08737 R15 2.07369 -0.00062 -0.00060 0.00003 -0.00057 2.07312 R16 1.83082 -0.00002 -0.00006 0.00008 0.00002 1.83085 A1 1.90727 -0.00032 0.00072 0.00086 0.00160 1.90887 A2 1.91519 0.00002 0.00089 0.00025 0.00115 1.91634 A3 1.88431 0.00009 0.00170 0.00011 0.00183 1.88614 A4 1.86303 -0.00071 0.00485 -0.00127 0.00356 1.86660 A5 1.91242 -0.00054 -0.00013 -0.00084 -0.00093 1.91149 A6 1.97671 0.00017 0.00029 0.00086 0.00113 1.97785 A7 2.00982 0.00174 -0.00047 -0.00034 -0.00075 2.00907 A8 1.81772 -0.00028 -0.00231 0.00120 -0.00108 1.81664 A9 1.88510 -0.00031 -0.00237 0.00051 -0.00184 1.88326 A10 2.16801 -0.00059 0.00349 0.00003 0.00354 2.17155 A11 1.98216 0.00161 -0.00252 -0.00057 -0.00306 1.97910 A12 2.13248 -0.00103 -0.00137 0.00057 -0.00078 2.13170 A13 2.01690 0.00161 0.00278 0.00092 0.00371 2.02061 A14 1.86904 -0.00042 -0.00179 -0.00028 -0.00209 1.86695 A15 1.91971 -0.00059 0.00023 -0.00045 -0.00017 1.91955 A16 1.87116 -0.00078 -0.00097 -0.00035 -0.00133 1.86982 A17 1.92210 -0.00018 0.00036 0.00017 0.00058 1.92268 A18 1.85679 0.00026 -0.00113 -0.00011 -0.00124 1.85555 A19 1.84873 -0.00015 -0.00093 0.00010 -0.00083 1.84789 A20 1.86533 -0.00019 -0.00087 0.00008 -0.00078 1.86454 A21 1.91277 -0.00004 -0.00019 -0.00010 -0.00029 1.91247 A22 1.93208 0.00029 0.00125 0.00027 0.00152 1.93360 A23 1.93496 -0.00001 -0.00026 0.00022 -0.00003 1.93492 A24 1.94227 -0.00003 0.00012 -0.00028 -0.00016 1.94211 A25 1.87695 -0.00001 -0.00005 -0.00018 -0.00023 1.87672 A26 1.88078 0.00001 -0.00011 0.00012 0.00001 1.88079 D1 -0.71723 0.00064 0.02150 -0.00198 0.01950 -0.69773 D2 -2.90439 -0.00070 0.01889 -0.00022 0.01869 -2.88570 D3 1.27286 -0.00003 0.02182 -0.00086 0.02095 1.29381 D4 -2.78022 0.00071 0.01843 -0.00278 0.01564 -2.76458 D5 1.31581 -0.00063 0.01582 -0.00102 0.01483 1.33063 D6 -0.79013 0.00004 0.01875 -0.00166 0.01709 -0.77304 D7 0.47928 0.00003 -0.05783 -0.00263 -0.06047 0.41881 D8 -2.69713 -0.00053 -0.06750 -0.00144 -0.06889 -2.76602 D9 2.60606 -0.00007 -0.05461 -0.00486 -0.05951 2.54655 D10 -0.57035 -0.00063 -0.06428 -0.00367 -0.06793 -0.63828 D11 -1.61636 0.00030 -0.05924 -0.00362 -0.06290 -1.67925 D12 1.49041 -0.00026 -0.06891 -0.00242 -0.07131 1.41910 D13 -2.84206 0.00055 0.02261 -0.00080 0.02182 -2.82023 D14 -0.75903 0.00026 0.02177 -0.00086 0.02093 -0.73810 D15 1.25173 0.00003 0.01958 -0.00137 0.01824 1.26997 D16 1.34122 0.00069 0.01672 0.00172 0.01841 1.35963 D17 -2.85894 0.00040 0.01587 0.00165 0.01751 -2.84143 D18 -0.84818 0.00017 0.01369 0.00115 0.01482 -0.83336 D19 -0.68139 0.00022 0.02139 0.00007 0.02145 -0.65993 D20 1.40165 -0.00007 0.02054 0.00000 0.02055 1.42220 D21 -2.87079 -0.00030 0.01836 -0.00050 0.01787 -2.85292 D22 -3.11312 0.00047 0.01252 -0.00340 0.00921 -3.10391 D23 -0.00555 -0.00007 0.00346 -0.00225 0.00111 -0.00444 D24 2.96335 -0.00025 -0.00821 -0.00334 -0.01154 2.95181 D25 0.86543 -0.00010 -0.00730 -0.00359 -0.01088 0.85456 D26 -1.20203 -0.00024 -0.00788 -0.00347 -0.01134 -1.21338 D27 0.88148 -0.00016 -0.00692 -0.00331 -0.01023 0.87125 D28 -1.21643 -0.00001 -0.00601 -0.00356 -0.00957 -1.22600 D29 2.99929 -0.00014 -0.00659 -0.00344 -0.01003 2.98925 D30 -1.13166 0.00006 -0.00524 -0.00308 -0.00833 -1.13999 D31 3.05361 0.00021 -0.00433 -0.00333 -0.00766 3.04595 D32 0.98614 0.00007 -0.00491 -0.00321 -0.00813 0.97801 D33 3.02574 0.00014 -0.00621 0.00181 -0.00440 3.02134 D34 -1.17381 -0.00004 -0.00711 0.00186 -0.00525 -1.17906 D35 0.91440 -0.00008 -0.00726 0.00159 -0.00566 0.90874 Item Value Threshold Converged? Maximum Force 0.001738 0.002500 YES RMS Force 0.000483 0.001667 YES Maximum Displacement 0.111138 0.010000 NO RMS Displacement 0.026979 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462578 0.000000 3 C 2.401943 1.526079 0.000000 4 C 2.454032 1.541557 2.588829 0.000000 5 O 2.712411 2.426514 1.211777 3.669916 0.000000 6 O 3.596536 2.408756 1.353745 2.844781 2.246396 7 C 3.825863 2.597904 3.337377 1.525628 4.542571 8 O 4.773354 3.783870 4.617440 2.370856 5.804393 9 H 1.017887 2.040288 2.438223 3.330660 2.284750 10 H 1.017060 2.044801 3.273466 2.785281 3.632132 11 H 2.157947 1.110009 2.094172 2.158828 2.923641 12 H 2.527003 2.137033 3.475254 1.097014 4.438601 13 H 2.810644 2.174572 2.761680 1.094900 3.734416 14 H 4.253536 3.229602 1.873157 3.785648 2.267091 15 H 4.013349 2.774446 3.640619 2.162630 4.798179 16 H 4.308828 2.943852 3.156910 2.172333 4.348550 17 H 5.626446 4.520156 5.219612 3.215413 6.427451 6 7 8 9 10 6 O 0.000000 7 C 3.019874 0.000000 8 O 4.265387 1.426035 0.000000 9 H 3.776842 4.609859 5.676407 0.000000 10 H 4.403125 4.059421 4.878004 1.647014 0.000000 11 H 2.782962 2.681978 3.965671 2.538066 2.367527 12 H 3.914024 2.125336 2.496935 3.524313 2.474473 13 H 2.894890 2.162823 2.666668 3.637018 3.338173 14 H 0.976231 3.962866 5.167155 4.247229 5.129789 15 H 3.442383 1.104591 2.091805 4.720866 4.070003 16 H 2.411793 1.097046 2.091017 4.951999 4.739618 17 H 4.668589 1.953245 0.968842 6.487201 5.739047 11 12 13 14 15 11 H 0.000000 12 H 2.596415 0.000000 13 H 3.058113 1.754163 0.000000 14 H 3.586344 4.849077 3.714526 0.000000 15 H 2.400535 2.523519 3.071834 4.368153 0.000000 16 H 3.066593 3.047244 2.487025 3.247554 1.775825 17 H 4.568108 3.424662 3.511900 5.512578 2.379617 16 17 16 H 0.000000 17 H 2.286822 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.210517 1.850608 -0.124962 2 6 0 0.504860 0.651956 0.327162 3 6 0 1.408686 -0.538744 0.020162 4 6 0 -0.890904 0.599111 -0.325102 5 8 0 2.612355 -0.471357 -0.102487 6 8 0 0.741960 -1.714573 -0.054182 7 6 0 -1.904902 -0.318389 0.351317 8 8 0 -3.174008 -0.033306 -0.233211 9 1 0 2.199091 1.766343 0.102447 10 1 0 0.844575 2.668121 0.356878 11 1 0 0.368809 0.611075 1.428043 12 1 0 -1.300295 1.616200 -0.288111 13 1 0 -0.798837 0.342989 -1.385636 14 1 0 1.420941 -2.396711 -0.217588 15 1 0 -1.918224 -0.118278 1.437548 16 1 0 -1.630333 -1.371435 0.212693 17 1 0 -3.808241 -0.682275 0.106263 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4656203 1.1966918 0.9277555 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.0613234498 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250551205 A.U. after 12 cycles Convg = 0.4628D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000706145 RMS 0.000183532 Step number 18 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.79D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00077 0.00233 0.00493 0.00680 0.01318 Eigenvalues --- 0.03337 0.03404 0.04231 0.04295 0.04720 Eigenvalues --- 0.05108 0.05358 0.05529 0.05867 0.07080 Eigenvalues --- 0.08825 0.11090 0.12694 0.13587 0.15934 Eigenvalues --- 0.16031 0.16103 0.17009 0.18719 0.19970 Eigenvalues --- 0.22331 0.23609 0.27242 0.27877 0.28219 Eigenvalues --- 0.32708 0.34027 0.34368 0.34394 0.34585 Eigenvalues --- 0.34847 0.36252 0.41141 0.43875 0.43967 Eigenvalues --- 0.44048 0.47960 0.51254 0.65017 1.02232 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.96433 -0.96433 Cosine: 0.998 > 0.500 Length: 1.118 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04805981 RMS(Int)= 0.00218242 Iteration 2 RMS(Cart)= 0.00284204 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00001007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76387 -0.00011 -0.00200 -0.00164 -0.00364 2.76023 R2 1.92353 -0.00003 -0.00023 -0.00038 -0.00062 1.92291 R3 1.92197 0.00000 -0.00028 -0.00030 -0.00058 1.92138 R4 2.88387 0.00037 -0.00177 0.00127 -0.00050 2.88337 R5 2.91312 0.00006 0.00213 0.00108 0.00321 2.91633 R6 2.09761 0.00024 0.00082 -0.00027 0.00055 2.09816 R7 2.28993 -0.00009 -0.00005 -0.00045 -0.00050 2.28942 R8 2.55821 0.00016 0.00016 0.00105 0.00120 2.55941 R9 2.88302 0.00008 0.00016 -0.00020 -0.00005 2.88297 R10 2.07306 0.00002 -0.00014 -0.00014 -0.00029 2.07277 R11 2.06906 -0.00002 0.00014 0.00028 0.00042 2.06948 R12 1.84481 0.00013 -0.00047 0.00036 -0.00012 1.84469 R13 2.69482 0.00011 0.00048 -0.00031 0.00017 2.69499 R14 2.08737 0.00007 0.00006 0.00012 0.00019 2.08756 R15 2.07312 -0.00022 -0.00055 -0.00000 -0.00055 2.07257 R16 1.83085 -0.00002 0.00002 -0.00006 -0.00004 1.83081 A1 1.90887 -0.00019 0.00154 0.00172 0.00324 1.91212 A2 1.91634 0.00003 0.00111 0.00183 0.00292 1.91926 A3 1.88614 0.00005 0.00177 0.00201 0.00375 1.88988 A4 1.86660 -0.00013 0.00344 0.00380 0.00723 1.87382 A5 1.91149 -0.00023 -0.00090 -0.00102 -0.00190 1.90959 A6 1.97785 0.00003 0.00109 0.00166 0.00275 1.98060 A7 2.00907 0.00055 -0.00072 -0.00432 -0.00504 2.00403 A8 1.81664 -0.00013 -0.00105 0.00060 -0.00047 1.81616 A9 1.88326 -0.00007 -0.00178 -0.00065 -0.00243 1.88083 A10 2.17155 -0.00025 0.00342 0.00251 0.00590 2.17745 A11 1.97910 0.00071 -0.00295 -0.00232 -0.00529 1.97381 A12 2.13170 -0.00047 -0.00075 -0.00030 -0.00108 2.13062 A13 2.02061 0.00051 0.00358 0.00051 0.00408 2.02470 A14 1.86695 -0.00011 -0.00201 -0.00062 -0.00263 1.86432 A15 1.91955 -0.00021 -0.00016 -0.00088 -0.00106 1.91849 A16 1.86982 -0.00027 -0.00129 0.00051 -0.00077 1.86905 A17 1.92268 -0.00004 0.00056 0.00075 0.00131 1.92398 A18 1.85555 0.00009 -0.00120 -0.00034 -0.00154 1.85401 A19 1.84789 0.00005 -0.00080 0.00164 0.00083 1.84872 A20 1.86454 -0.00008 -0.00076 -0.00023 -0.00099 1.86355 A21 1.91247 0.00001 -0.00028 0.00018 -0.00011 1.91237 A22 1.93360 0.00007 0.00146 -0.00057 0.00090 1.93450 A23 1.93492 -0.00001 -0.00003 0.00034 0.00031 1.93523 A24 1.94211 0.00002 -0.00016 0.00070 0.00055 1.94265 A25 1.87672 -0.00000 -0.00022 -0.00041 -0.00063 1.87609 A26 1.88079 -0.00001 0.00001 -0.00007 -0.00005 1.88074 D1 -0.69773 0.00022 0.01880 0.01956 0.03836 -0.65937 D2 -2.88570 -0.00023 0.01802 0.02303 0.04106 -2.84464 D3 1.29381 0.00000 0.02020 0.02347 0.04369 1.33750 D4 -2.76458 0.00025 0.01508 0.01500 0.03006 -2.73452 D5 1.33063 -0.00020 0.01430 0.01848 0.03277 1.36340 D6 -0.77304 0.00003 0.01648 0.01891 0.03539 -0.73765 D7 0.41881 -0.00000 -0.05832 -0.05598 -0.11429 0.30452 D8 -2.76602 -0.00029 -0.06643 -0.05887 -0.12530 -2.89132 D9 2.54655 -0.00003 -0.05739 -0.05728 -0.11467 2.43188 D10 -0.63828 -0.00032 -0.06550 -0.06016 -0.12568 -0.76396 D11 -1.67925 0.00009 -0.06065 -0.05996 -0.12061 -1.79986 D12 1.41910 -0.00020 -0.06877 -0.06285 -0.13162 1.28748 D13 -2.82023 0.00022 0.02105 -0.00764 0.01341 -2.80683 D14 -0.73810 0.00012 0.02018 -0.00713 0.01305 -0.72505 D15 1.26997 0.00005 0.01759 -0.00832 0.00928 1.27924 D16 1.35963 0.00018 0.01775 -0.00885 0.00890 1.36853 D17 -2.84143 0.00007 0.01688 -0.00834 0.00855 -2.83288 D18 -0.83336 0.00001 0.01429 -0.00952 0.00477 -0.82859 D19 -0.65993 0.00007 0.02069 -0.00664 0.01404 -0.64589 D20 1.42220 -0.00004 0.01982 -0.00613 0.01368 1.43588 D21 -2.85292 -0.00011 0.01723 -0.00732 0.00991 -2.84301 D22 -3.10391 0.00022 0.00888 -0.00135 0.00750 -3.09641 D23 -0.00444 -0.00005 0.00108 -0.00408 -0.00298 -0.00741 D24 2.95181 -0.00008 -0.01113 -0.00058 -0.01171 2.94010 D25 0.85456 -0.00002 -0.01049 -0.00095 -0.01144 0.84312 D26 -1.21338 -0.00006 -0.01094 -0.00020 -0.01114 -1.22452 D27 0.87125 -0.00006 -0.00987 -0.00047 -0.01034 0.86091 D28 -1.22600 -0.00000 -0.00923 -0.00084 -0.01007 -1.23607 D29 2.98925 -0.00004 -0.00968 -0.00010 -0.00977 2.97948 D30 -1.13999 0.00001 -0.00803 -0.00073 -0.00876 -1.14875 D31 3.04595 0.00006 -0.00739 -0.00110 -0.00849 3.03746 D32 0.97801 0.00002 -0.00784 -0.00036 -0.00819 0.96982 D33 3.02134 0.00004 -0.00424 -0.00014 -0.00438 3.01696 D34 -1.17906 -0.00000 -0.00506 0.00013 -0.00494 -1.18400 D35 0.90874 0.00000 -0.00546 0.00029 -0.00517 0.90357 Item Value Threshold Converged? Maximum Force 0.000706 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.173252 0.010000 NO RMS Displacement 0.048151 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460652 0.000000 3 C 2.406604 1.525815 0.000000 4 C 2.452238 1.543257 2.585886 0.000000 5 O 2.705900 2.429741 1.211511 3.643127 0.000000 6 O 3.616022 2.404872 1.354383 2.882726 2.246067 7 C 3.824025 2.602652 3.342608 1.525604 4.542562 8 O 4.765725 3.785699 4.622152 2.370039 5.788955 9 H 1.017562 2.040578 2.434137 3.326028 2.280108 10 H 1.016751 2.044868 3.272891 2.800846 3.631021 11 H 2.158373 1.110301 2.093780 2.158691 2.969656 12 H 2.517733 2.136413 3.470815 1.096863 4.411050 13 H 2.812711 2.175465 2.754697 1.095122 3.672341 14 H 4.272215 3.227187 1.874230 3.810910 2.267281 15 H 4.007256 2.775517 3.642576 2.162604 4.820444 16 H 4.315582 2.954674 3.170480 2.172738 4.356333 17 H 5.620568 4.523708 5.226747 3.214539 6.421629 6 7 8 9 10 6 O 0.000000 7 C 3.035341 0.000000 8 O 4.309233 1.426126 0.000000 9 H 3.773822 4.612607 5.671420 0.000000 10 H 4.404177 4.066375 4.883573 1.648735 0.000000 11 H 2.715792 2.681383 3.962638 2.557124 2.360779 12 H 3.945013 2.124625 2.490561 3.517592 2.491174 13 H 2.979931 2.163914 2.671046 3.623126 3.361859 14 H 0.976170 3.974717 5.202985 4.244181 5.130860 15 H 3.406001 1.104689 2.092175 4.727794 4.067241 16 H 2.438544 1.096755 2.091252 4.960668 4.751068 17 H 4.702396 1.953274 0.968823 6.485922 5.743814 11 12 13 14 15 11 H 0.000000 12 H 2.599791 0.000000 13 H 3.056913 1.753204 0.000000 14 H 3.537546 4.870939 3.773632 0.000000 15 H 2.396725 2.526849 3.072410 4.341476 0.000000 16 H 3.070455 3.046310 2.486028 3.268716 1.775259 17 H 4.566708 3.419932 3.514050 5.541850 2.381777 16 17 16 H 0.000000 17 H 2.285499 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.196016 1.861994 -0.067099 2 6 0 0.501908 0.643766 0.342339 3 6 0 1.411687 -0.533836 0.005197 4 6 0 -0.889944 0.598312 -0.322737 5 8 0 2.598577 -0.446862 -0.221712 6 8 0 0.772875 -1.727392 0.046376 7 6 0 -1.909795 -0.334557 0.323116 8 8 0 -3.175033 -0.027274 -0.258764 9 1 0 2.190498 1.769109 0.127343 10 1 0 0.841204 2.656958 0.458185 11 1 0 0.355463 0.565778 1.440173 12 1 0 -1.301411 1.613567 -0.267404 13 1 0 -0.786979 0.367498 -1.388295 14 1 0 1.453022 -2.401828 -0.141888 15 1 0 -1.926884 -0.165337 1.414633 16 1 0 -1.638884 -1.384176 0.156447 17 1 0 -3.812616 -0.685415 0.055811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4335388 1.1963570 0.9269946 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8117232669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250584389 A.U. after 12 cycles Convg = 0.7369D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000377125 RMS 0.000121584 Step number 19 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.87D-01 RLast= 3.17D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00095 0.00230 0.00437 0.00594 0.01294 Eigenvalues --- 0.03338 0.03571 0.04209 0.04305 0.04726 Eigenvalues --- 0.05283 0.05375 0.05529 0.05861 0.06985 Eigenvalues --- 0.08864 0.11128 0.12723 0.13579 0.15912 Eigenvalues --- 0.16015 0.16093 0.17062 0.18682 0.19712 Eigenvalues --- 0.22314 0.23261 0.27295 0.27824 0.28217 Eigenvalues --- 0.33398 0.34093 0.34363 0.34406 0.34586 Eigenvalues --- 0.34910 0.36617 0.41052 0.42907 0.43922 Eigenvalues --- 0.43968 0.49152 0.51257 0.65057 1.02152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.012 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.48306 0.37869 0.29672 -0.14954 -0.09655 DIIS coeff's: -0.01377 0.21201 -0.11061 Cosine: 0.833 > 0.500 Length: 1.015 GDIIS step was calculated using 8 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01469473 RMS(Int)= 0.00020944 Iteration 2 RMS(Cart)= 0.00027302 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76023 0.00028 0.00118 0.00020 0.00138 2.76161 R2 1.92291 0.00001 0.00019 0.00001 0.00020 1.92311 R3 1.92138 -0.00001 0.00014 0.00004 0.00018 1.92156 R4 2.88337 -0.00038 -0.00023 0.00002 -0.00022 2.88316 R5 2.91633 -0.00009 -0.00109 0.00012 -0.00097 2.91536 R6 2.09816 -0.00012 0.00011 -0.00017 -0.00006 2.09811 R7 2.28942 0.00010 0.00018 0.00001 0.00018 2.28961 R8 2.55941 0.00027 -0.00014 0.00009 -0.00005 2.55936 R9 2.88297 -0.00002 0.00002 0.00013 0.00015 2.88312 R10 2.07277 0.00001 0.00005 0.00007 0.00013 2.07290 R11 2.06948 -0.00000 -0.00009 -0.00008 -0.00017 2.06931 R12 1.84469 0.00002 -0.00006 0.00014 0.00008 1.84477 R13 2.69499 0.00002 -0.00004 0.00015 0.00010 2.69509 R14 2.08756 -0.00007 -0.00005 -0.00005 -0.00010 2.08746 R15 2.07257 0.00015 0.00011 0.00002 0.00013 2.07270 R16 1.83081 0.00001 -0.00005 0.00007 0.00002 1.83083 A1 1.91212 0.00014 -0.00107 0.00014 -0.00093 1.91119 A2 1.91926 -0.00007 -0.00131 0.00012 -0.00119 1.91807 A3 1.88988 -0.00003 -0.00111 -0.00015 -0.00126 1.88862 A4 1.87382 0.00010 -0.00229 -0.00033 -0.00261 1.87121 A5 1.90959 0.00013 0.00075 -0.00022 0.00056 1.91015 A6 1.98060 -0.00002 -0.00110 0.00016 -0.00095 1.97965 A7 2.00403 -0.00035 0.00189 0.00032 0.00223 2.00625 A8 1.81616 0.00008 0.00009 0.00007 0.00014 1.81630 A9 1.88083 0.00005 0.00060 0.00002 0.00061 1.88144 A10 2.17745 0.00011 -0.00156 -0.00042 -0.00200 2.17545 A11 1.97381 -0.00034 0.00177 0.00020 0.00196 1.97576 A12 2.13062 0.00025 -0.00003 0.00026 0.00022 2.13084 A13 2.02470 -0.00027 -0.00142 0.00059 -0.00083 2.02387 A14 1.86432 0.00006 0.00060 0.00003 0.00062 1.86494 A15 1.91849 0.00011 0.00076 -0.00034 0.00043 1.91892 A16 1.86905 0.00015 0.00025 -0.00035 -0.00010 1.86896 A17 1.92398 0.00001 -0.00047 0.00008 -0.00037 1.92361 A18 1.85401 -0.00005 0.00045 -0.00007 0.00038 1.85439 A19 1.84872 -0.00011 -0.00057 -0.00023 -0.00080 1.84792 A20 1.86355 0.00003 0.00009 0.00014 0.00024 1.86379 A21 1.91237 0.00002 -0.00001 0.00008 0.00007 1.91244 A22 1.93450 0.00001 -0.00008 0.00025 0.00017 1.93467 A23 1.93523 -0.00001 -0.00027 0.00001 -0.00026 1.93497 A24 1.94265 -0.00004 -0.00008 -0.00034 -0.00042 1.94223 A25 1.87609 -0.00002 0.00033 -0.00013 0.00020 1.87629 A26 1.88074 -0.00000 -0.00013 0.00016 0.00002 1.88076 D1 -0.65937 -0.00014 -0.01247 0.00063 -0.01185 -0.67122 D2 -2.84464 0.00014 -0.01383 0.00058 -0.01325 -2.85788 D3 1.33750 0.00000 -0.01440 0.00060 -0.01380 1.32370 D4 -2.73452 -0.00014 -0.00967 0.00065 -0.00902 -2.74354 D5 1.36340 0.00014 -0.01103 0.00060 -0.01042 1.35298 D6 -0.73765 -0.00000 -0.01160 0.00062 -0.01097 -0.74862 D7 0.30452 -0.00004 0.03730 -0.00235 0.03496 0.33948 D8 -2.89132 0.00017 0.04020 -0.00136 0.03885 -2.85246 D9 2.43188 -0.00003 0.03788 -0.00266 0.03520 2.46709 D10 -0.76396 0.00018 0.04078 -0.00167 0.03910 -0.72486 D11 -1.79986 -0.00010 0.03964 -0.00242 0.03722 -1.76264 D12 1.28748 0.00011 0.04254 -0.00143 0.04111 1.32859 D13 -2.80683 -0.00016 -0.00202 -0.00234 -0.00435 -2.81118 D14 -0.72505 -0.00009 -0.00215 -0.00239 -0.00454 -0.72959 D15 1.27924 -0.00006 -0.00093 -0.00263 -0.00355 1.27570 D16 1.36853 -0.00015 -0.00093 -0.00198 -0.00291 1.36562 D17 -2.83288 -0.00008 -0.00107 -0.00203 -0.00310 -2.83598 D18 -0.82859 -0.00004 0.00016 -0.00226 -0.00210 -0.83069 D19 -0.64589 -0.00008 -0.00251 -0.00226 -0.00478 -0.65067 D20 1.43588 -0.00001 -0.00265 -0.00231 -0.00497 1.43091 D21 -2.84301 0.00003 -0.00143 -0.00255 -0.00397 -2.84698 D22 -3.09641 -0.00015 -0.00105 -0.00099 -0.00202 -3.09843 D23 -0.00741 0.00005 0.00173 -0.00005 0.00168 -0.00574 D24 2.94010 0.00005 0.00354 -0.00195 0.00159 2.94169 D25 0.84312 0.00003 0.00381 -0.00210 0.00171 0.84484 D26 -1.22452 0.00003 0.00345 -0.00213 0.00132 -1.22319 D27 0.86091 0.00003 0.00349 -0.00211 0.00139 0.86230 D28 -1.23607 0.00000 0.00376 -0.00225 0.00151 -1.23456 D29 2.97948 0.00001 0.00341 -0.00229 0.00112 2.98060 D30 -1.14875 -0.00001 0.00306 -0.00188 0.00118 -1.14756 D31 3.03746 -0.00003 0.00333 -0.00202 0.00131 3.03877 D32 0.96982 -0.00003 0.00298 -0.00206 0.00092 0.97074 D33 3.01696 0.00001 0.00026 0.00158 0.00184 3.01880 D34 -1.18400 0.00006 0.00016 0.00177 0.00193 -1.18207 D35 0.90357 -0.00000 0.00034 0.00138 0.00173 0.90530 Item Value Threshold Converged? Maximum Force 0.000377 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.050573 0.010000 NO RMS Displacement 0.014687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461383 0.000000 3 C 2.404782 1.525700 0.000000 4 C 2.452887 1.542743 2.587193 0.000000 5 O 2.706353 2.428473 1.211609 3.652076 0.000000 6 O 3.610829 2.406298 1.354356 2.871180 2.246262 7 C 3.825031 2.601606 3.341893 1.525683 4.544195 8 O 4.767859 3.785233 4.622174 2.370354 5.795893 9 H 1.017668 2.040663 2.434943 3.327724 2.279558 10 H 1.016848 2.044776 3.272608 2.795782 3.629740 11 H 2.158340 1.110271 2.093773 2.158685 2.955456 12 H 2.520654 2.136482 3.472361 1.096930 4.419815 13 H 2.811884 2.175258 2.757827 1.095032 3.692797 14 H 4.266550 3.227812 1.873694 3.803472 2.266774 15 H 4.009565 2.775055 3.641426 2.162689 4.813794 16 H 4.315036 2.953146 3.168995 2.172983 4.357637 17 H 5.622370 4.522927 5.226342 3.214918 6.426160 6 7 8 9 10 6 O 0.000000 7 C 3.030430 0.000000 8 O 4.296999 1.426181 0.000000 9 H 3.775443 4.612352 5.673039 0.000000 10 H 4.404815 4.064316 4.880678 1.648147 0.000000 11 H 2.737024 2.682138 3.963299 2.551268 2.362652 12 H 3.935784 2.124670 2.491464 3.519834 2.485521 13 H 2.954640 2.163646 2.670476 3.627657 3.353980 14 H 0.976211 3.971632 5.194176 4.244937 5.130781 15 H 3.415508 1.104636 2.092002 4.725863 4.068580 16 H 2.431124 1.096824 2.091060 4.960008 4.748749 17 H 4.693333 1.953346 0.968834 6.486635 5.741375 11 12 13 14 15 11 H 0.000000 12 H 2.598233 0.000000 13 H 3.057402 1.753435 0.000000 14 H 3.552652 4.864579 3.756597 0.000000 15 H 2.397779 2.526286 3.072239 4.348393 0.000000 16 H 3.071823 3.046581 2.486233 3.264075 1.775400 17 H 4.567172 3.420425 3.514148 5.535401 2.380899 16 17 16 H 0.000000 17 H 2.285803 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.200145 1.858526 -0.084988 2 6 0 0.502594 0.645880 0.337564 3 6 0 1.411389 -0.535071 0.010137 4 6 0 -0.890453 0.597930 -0.323629 5 8 0 2.604426 -0.452844 -0.184532 6 8 0 0.763520 -1.724407 0.015185 7 6 0 -1.908781 -0.330636 0.330958 8 8 0 -3.175499 -0.027979 -0.250260 9 1 0 2.192834 1.768443 0.120200 10 1 0 0.841312 2.660420 0.427052 11 1 0 0.359129 0.579410 1.436519 12 1 0 -1.301514 1.613680 -0.273266 13 1 0 -0.790832 0.360132 -1.387877 14 1 0 1.444505 -2.400269 -0.164981 15 1 0 -1.923781 -0.153691 1.421228 16 1 0 -1.638246 -1.381466 0.170994 17 1 0 -3.812492 -0.683117 0.071725 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4457347 1.1960513 0.9267540 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8703961244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -438.250590257 A.U. after 11 cycles Convg = 0.5178D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000183661 RMS 0.000049288 Step number 20 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.72D-01 RLast= 9.79D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00115 0.00219 0.00430 0.00557 0.01292 Eigenvalues --- 0.03378 0.03610 0.04227 0.04360 0.04729 Eigenvalues --- 0.05232 0.05368 0.05559 0.05857 0.06980 Eigenvalues --- 0.08856 0.11076 0.12687 0.13572 0.15918 Eigenvalues --- 0.16036 0.16092 0.16973 0.18815 0.19799 Eigenvalues --- 0.22258 0.22931 0.27402 0.27879 0.28504 Eigenvalues --- 0.32293 0.34058 0.34366 0.34413 0.34548 Eigenvalues --- 0.34710 0.36439 0.41329 0.43655 0.43958 Eigenvalues --- 0.44148 0.48772 0.51252 0.64939 1.01939 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.079 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.55357 -0.29011 -0.52807 0.40451 -0.15464 DIIS coeff's: -0.06184 0.00145 0.13707 -0.08830 0.02637 Cosine: 0.597 > 0.500 Length: 0.702 GDIIS step was calculated using 10 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00336244 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76161 0.00008 0.00009 0.00013 0.00023 2.76184 R2 1.92311 -0.00001 -0.00005 0.00001 -0.00005 1.92307 R3 1.92156 0.00001 -0.00005 0.00007 0.00001 1.92158 R4 2.88316 -0.00007 -0.00001 -0.00001 -0.00002 2.88314 R5 2.91536 -0.00010 -0.00003 -0.00005 -0.00009 2.91527 R6 2.09811 -0.00002 0.00001 -0.00017 -0.00016 2.09795 R7 2.28961 0.00002 -0.00005 0.00004 -0.00000 2.28960 R8 2.55936 0.00013 0.00032 -0.00006 0.00026 2.55963 R9 2.88312 -0.00004 -0.00001 0.00001 -0.00000 2.88312 R10 2.07290 -0.00000 0.00000 0.00003 0.00003 2.07292 R11 2.06931 0.00001 0.00003 -0.00002 0.00002 2.06933 R12 1.84477 0.00004 0.00014 -0.00004 0.00010 1.84488 R13 2.69509 0.00002 -0.00003 0.00015 0.00012 2.69521 R14 2.08746 -0.00001 -0.00001 -0.00003 -0.00003 2.08743 R15 2.07270 0.00005 0.00002 -0.00003 -0.00002 2.07268 R16 1.83083 -0.00000 -0.00005 0.00005 -0.00001 1.83083 A1 1.91119 -0.00000 0.00031 -0.00021 0.00011 1.91129 A2 1.91807 -0.00000 -0.00023 0.00025 0.00002 1.91810 A3 1.88862 0.00001 0.00017 -0.00006 0.00010 1.88873 A4 1.87121 0.00015 -0.00006 0.00029 0.00023 1.87144 A5 1.91015 -0.00000 -0.00017 -0.00032 -0.00048 1.90967 A6 1.97965 -0.00003 0.00013 0.00000 0.00013 1.97977 A7 2.00625 -0.00018 -0.00032 0.00021 -0.00010 2.00615 A8 1.81630 0.00001 0.00041 -0.00003 0.00037 1.81668 A9 1.88144 0.00005 0.00003 -0.00013 -0.00010 1.88134 A10 2.17545 0.00009 0.00031 -0.00011 0.00020 2.17565 A11 1.97576 -0.00012 -0.00005 0.00001 -0.00004 1.97573 A12 2.13084 0.00003 -0.00024 0.00009 -0.00015 2.13069 A13 2.02387 -0.00010 -0.00007 0.00047 0.00040 2.02427 A14 1.86494 0.00003 -0.00019 -0.00004 -0.00024 1.86470 A15 1.91892 0.00002 0.00010 -0.00034 -0.00023 1.91869 A16 1.86896 0.00005 0.00004 -0.00033 -0.00030 1.86866 A17 1.92361 0.00002 0.00010 0.00019 0.00031 1.92391 A18 1.85439 -0.00001 0.00000 -0.00000 -0.00000 1.85438 A19 1.84792 0.00002 -0.00015 0.00005 -0.00011 1.84782 A20 1.86379 -0.00002 -0.00021 -0.00000 -0.00021 1.86358 A21 1.91244 0.00003 0.00010 0.00009 0.00019 1.91263 A22 1.93467 -0.00002 0.00014 -0.00006 0.00008 1.93475 A23 1.93497 0.00001 -0.00009 0.00019 0.00009 1.93507 A24 1.94223 0.00002 0.00007 -0.00013 -0.00006 1.94218 A25 1.87629 -0.00001 -0.00001 -0.00007 -0.00008 1.87621 A26 1.88076 -0.00002 -0.00009 0.00002 -0.00007 1.88069 D1 -0.67122 -0.00006 -0.00047 0.00052 0.00004 -0.67118 D2 -2.85788 0.00007 0.00004 0.00027 0.00031 -2.85757 D3 1.32370 0.00002 0.00004 0.00066 0.00070 1.32440 D4 -2.74354 -0.00007 -0.00073 0.00057 -0.00016 -2.74370 D5 1.35298 0.00006 -0.00021 0.00032 0.00011 1.35309 D6 -0.74862 0.00002 -0.00022 0.00071 0.00049 -0.74812 D7 0.33948 0.00001 -0.00169 0.00007 -0.00161 0.33788 D8 -2.85246 0.00001 -0.00123 -0.00006 -0.00129 -2.85375 D9 2.46709 -0.00001 -0.00212 0.00002 -0.00211 2.46497 D10 -0.72486 -0.00000 -0.00167 -0.00012 -0.00179 -0.72665 D11 -1.76264 -0.00004 -0.00199 -0.00005 -0.00205 -1.76469 D12 1.32859 -0.00003 -0.00154 -0.00019 -0.00173 1.32686 D13 -2.81118 -0.00003 -0.00347 -0.00114 -0.00460 -2.81578 D14 -0.72959 -0.00001 -0.00361 -0.00129 -0.00490 -0.73450 D15 1.27570 0.00001 -0.00367 -0.00149 -0.00515 1.27055 D16 1.36562 -0.00009 -0.00305 -0.00142 -0.00448 1.36114 D17 -2.83598 -0.00007 -0.00320 -0.00158 -0.00478 -2.84076 D18 -0.83069 -0.00006 -0.00325 -0.00177 -0.00502 -0.83571 D19 -0.65067 -0.00003 -0.00339 -0.00142 -0.00481 -0.65548 D20 1.43091 -0.00001 -0.00354 -0.00157 -0.00511 1.42580 D21 -2.84698 0.00000 -0.00359 -0.00177 -0.00536 -2.85234 D22 -3.09843 -0.00001 -0.00088 -0.00008 -0.00095 -3.09938 D23 -0.00574 -0.00001 -0.00040 -0.00022 -0.00062 -0.00636 D24 2.94169 0.00003 -0.00040 -0.00156 -0.00196 2.93973 D25 0.84484 0.00001 -0.00023 -0.00183 -0.00205 0.84278 D26 -1.22319 0.00002 -0.00036 -0.00176 -0.00212 -1.22531 D27 0.86230 0.00001 -0.00013 -0.00156 -0.00169 0.86060 D28 -1.23456 -0.00000 0.00005 -0.00183 -0.00179 -1.23635 D29 2.98060 0.00001 -0.00009 -0.00176 -0.00185 2.97875 D30 -1.14756 -0.00001 -0.00021 -0.00148 -0.00168 -1.14925 D31 3.03877 -0.00002 -0.00003 -0.00175 -0.00178 3.03699 D32 0.97074 -0.00001 -0.00017 -0.00167 -0.00184 0.96890 D33 3.01880 -0.00000 0.00050 0.00111 0.00161 3.02041 D34 -1.18207 0.00002 0.00044 0.00132 0.00177 -1.18031 D35 0.90530 0.00003 0.00042 0.00127 0.00169 0.90699 Item Value Threshold Converged? Maximum Force 0.000184 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.011396 0.010000 NO RMS Displacement 0.003363 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461502 0.000000 3 C 2.405074 1.525691 0.000000 4 C 2.452531 1.542696 2.587063 0.000000 5 O 2.706631 2.428588 1.211606 3.651527 0.000000 6 O 3.611369 2.406376 1.354496 2.871766 2.246292 7 C 3.825738 2.601894 3.339646 1.525683 4.541922 8 O 4.767740 3.785102 4.621188 2.370218 5.794550 9 H 1.017643 2.040823 2.435405 3.327443 2.280304 10 H 1.016855 2.044902 3.272883 2.795455 3.630289 11 H 2.158467 1.110189 2.093999 2.158506 2.956530 12 H 2.521772 2.136272 3.472744 1.096944 4.420461 13 H 2.808786 2.175056 2.759371 1.095041 3.692528 14 H 4.266973 3.227897 1.873780 3.803685 2.266675 15 H 4.011874 2.774851 3.636881 2.162814 4.810180 16 H 4.315486 2.954525 3.167282 2.173031 4.355229 17 H 5.622510 4.522991 5.225098 3.214871 6.424591 6 7 8 9 10 6 O 0.000000 7 C 3.026731 0.000000 8 O 4.295993 1.426244 0.000000 9 H 3.776010 4.612875 5.672914 0.000000 10 H 4.405128 4.066493 4.881062 1.648194 0.000000 11 H 2.736529 2.684019 3.963422 2.551741 2.362722 12 H 3.936101 2.124457 2.490249 3.520770 2.485721 13 H 2.959667 2.163875 2.671357 3.625130 3.350368 14 H 0.976266 3.967590 5.192748 4.245510 5.131123 15 H 3.406904 1.104618 2.092110 4.727517 4.073564 16 H 2.428063 1.096815 2.091068 4.960553 4.750977 17 H 4.691568 1.953351 0.968831 6.486775 5.742327 11 12 13 14 15 11 H 0.000000 12 H 2.595726 0.000000 13 H 3.057679 1.753452 0.000000 14 H 3.552740 4.864930 3.760746 0.000000 15 H 2.398777 2.526920 3.072421 4.339745 0.000000 16 H 3.076911 3.046353 2.485925 3.260072 1.775325 17 H 4.567929 3.419117 3.515345 5.533127 2.380310 16 17 16 H 0.000000 17 H 2.286294 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.201083 1.858640 -0.084364 2 6 0 0.503066 0.646223 0.338489 3 6 0 1.410628 -0.535422 0.010189 4 6 0 -0.890202 0.599731 -0.322232 5 8 0 2.603316 -0.454164 -0.186998 6 8 0 0.762012 -1.724501 0.017143 7 6 0 -1.907647 -0.332661 0.328276 8 8 0 -3.175082 -0.026358 -0.249616 9 1 0 2.193878 1.767983 0.119934 10 1 0 0.843055 2.660674 0.428033 11 1 0 0.359792 0.579781 1.437388 12 1 0 -1.302240 1.614834 -0.266758 13 1 0 -0.790549 0.367311 -1.387674 14 1 0 1.442239 -2.400756 -0.164695 15 1 0 -1.921230 -0.162347 1.419601 16 1 0 -1.637503 -1.382551 0.161674 17 1 0 -3.812054 -0.682442 0.070468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4440410 1.1967695 0.9269801 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8870290044 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RB+HF-LYP) = -438.250591245 A.U. after 8 cycles Convg = 0.5261D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000086809 RMS 0.000024082 Step number 21 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.34D-01 RLast= 1.67D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00099 0.00179 0.00355 0.00523 0.01278 Eigenvalues --- 0.03376 0.03790 0.04225 0.04416 0.04742 Eigenvalues --- 0.05238 0.05361 0.05550 0.05857 0.07112 Eigenvalues --- 0.08860 0.11030 0.12645 0.13573 0.15927 Eigenvalues --- 0.16048 0.16070 0.16896 0.18813 0.19957 Eigenvalues --- 0.22134 0.22939 0.27463 0.28013 0.29549 Eigenvalues --- 0.31923 0.34151 0.34368 0.34412 0.34440 Eigenvalues --- 0.34683 0.36578 0.41235 0.43820 0.43911 Eigenvalues --- 0.44016 0.47936 0.51266 0.64985 1.01403 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.247 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72609 -0.08883 -0.44196 -0.31750 0.21341 DIIS coeff's: -0.02511 -0.15127 0.00711 0.11325 -0.06884 DIIS coeff's: 0.03367 Cosine: 0.707 > 0.500 Length: 0.772 GDIIS step was calculated using 11 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00602805 RMS(Int)= 0.00002309 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76184 0.00000 0.00005 -0.00017 -0.00012 2.76172 R2 1.92307 0.00001 -0.00006 0.00003 -0.00003 1.92303 R3 1.92158 -0.00001 -0.00005 0.00000 -0.00005 1.92153 R4 2.88314 -0.00007 -0.00028 -0.00005 -0.00033 2.88281 R5 2.91527 -0.00005 0.00008 0.00014 0.00021 2.91548 R6 2.09795 0.00001 -0.00004 -0.00004 -0.00008 2.09787 R7 2.28960 0.00000 0.00001 -0.00002 -0.00001 2.28960 R8 2.55963 0.00004 0.00031 -0.00004 0.00028 2.55990 R9 2.88312 -0.00002 0.00003 0.00001 0.00004 2.88316 R10 2.07292 0.00000 0.00000 0.00000 0.00001 2.07293 R11 2.06933 0.00000 0.00005 -0.00000 0.00005 2.06937 R12 1.84488 -0.00001 0.00011 -0.00008 0.00003 1.84491 R13 2.69521 0.00000 0.00013 0.00003 0.00016 2.69537 R14 2.08743 -0.00001 -0.00005 0.00000 -0.00005 2.08738 R15 2.07268 0.00002 -0.00003 -0.00003 -0.00007 2.07261 R16 1.83083 0.00000 -0.00002 0.00004 0.00001 1.83084 A1 1.91129 -0.00001 0.00038 -0.00011 0.00027 1.91156 A2 1.91810 -0.00001 -0.00004 0.00008 0.00004 1.91814 A3 1.88873 0.00000 0.00034 -0.00006 0.00027 1.88899 A4 1.87144 0.00006 0.00051 -0.00003 0.00048 1.87193 A5 1.90967 0.00001 -0.00042 -0.00010 -0.00051 1.90916 A6 1.97977 -0.00002 0.00020 0.00009 0.00029 1.98006 A7 2.00615 -0.00009 -0.00040 0.00010 -0.00028 2.00587 A8 1.81668 -0.00000 0.00042 -0.00021 0.00020 1.81688 A9 1.88134 0.00003 -0.00028 0.00014 -0.00013 1.88121 A10 2.17565 0.00003 0.00052 0.00005 0.00057 2.17623 A11 1.97573 -0.00007 -0.00037 -0.00012 -0.00050 1.97523 A12 2.13069 0.00003 -0.00017 0.00007 -0.00010 2.13059 A13 2.02427 -0.00003 0.00053 0.00036 0.00089 2.02516 A14 1.86470 0.00002 -0.00046 0.00004 -0.00043 1.86427 A15 1.91869 -0.00000 -0.00013 -0.00026 -0.00038 1.91831 A16 1.86866 0.00002 -0.00015 -0.00021 -0.00036 1.86830 A17 1.92391 0.00001 0.00023 0.00008 0.00032 1.92423 A18 1.85438 -0.00000 -0.00010 -0.00005 -0.00015 1.85423 A19 1.84782 0.00001 -0.00031 0.00024 -0.00007 1.84774 A20 1.86358 -0.00001 -0.00030 0.00003 -0.00027 1.86331 A21 1.91263 0.00002 0.00013 0.00008 0.00021 1.91284 A22 1.93475 -0.00001 0.00031 -0.00008 0.00023 1.93498 A23 1.93507 -0.00000 -0.00002 0.00005 0.00003 1.93510 A24 1.94218 0.00001 -0.00004 -0.00003 -0.00007 1.94210 A25 1.87621 -0.00000 -0.00007 -0.00005 -0.00012 1.87609 A26 1.88069 -0.00001 -0.00017 0.00005 -0.00011 1.88058 D1 -0.67118 -0.00002 0.00284 0.00090 0.00374 -0.66744 D2 -2.85757 0.00004 0.00324 0.00086 0.00410 -2.85348 D3 1.32440 0.00000 0.00375 0.00068 0.00443 1.32884 D4 -2.74370 -0.00002 0.00223 0.00099 0.00322 -2.74049 D5 1.35309 0.00004 0.00263 0.00095 0.00358 1.35666 D6 -0.74812 0.00001 0.00314 0.00078 0.00392 -0.74421 D7 0.33788 -0.00000 -0.00989 -0.00019 -0.01007 0.32781 D8 -2.85375 -0.00002 -0.01046 -0.00009 -0.01053 -2.86428 D9 2.46497 -0.00000 -0.01028 -0.00027 -0.01055 2.45443 D10 -0.72665 -0.00002 -0.01084 -0.00017 -0.01102 -0.73767 D11 -1.76469 -0.00001 -0.01055 -0.00017 -0.01073 -1.77542 D12 1.32686 -0.00003 -0.01112 -0.00007 -0.01119 1.31567 D13 -2.81578 -0.00002 -0.00324 -0.00077 -0.00401 -2.81979 D14 -0.73450 -0.00000 -0.00345 -0.00078 -0.00423 -0.73872 D15 1.27055 -0.00000 -0.00389 -0.00094 -0.00483 1.26572 D16 1.36114 -0.00005 -0.00332 -0.00073 -0.00406 1.35708 D17 -2.84076 -0.00003 -0.00353 -0.00074 -0.00428 -2.84503 D18 -0.83571 -0.00003 -0.00397 -0.00090 -0.00488 -0.84059 D19 -0.65548 -0.00002 -0.00342 -0.00063 -0.00406 -0.65954 D20 1.42580 -0.00000 -0.00363 -0.00064 -0.00427 1.42153 D21 -2.85234 0.00000 -0.00407 -0.00080 -0.00488 -2.85721 D22 -3.09938 0.00002 -0.00004 0.00026 0.00022 -3.09916 D23 -0.00636 0.00000 -0.00056 0.00035 -0.00021 -0.00657 D24 2.93973 0.00001 -0.00283 -0.00063 -0.00346 2.93627 D25 0.84278 0.00001 -0.00271 -0.00075 -0.00346 0.83933 D26 -1.22531 0.00001 -0.00289 -0.00069 -0.00358 -1.22889 D27 0.86060 0.00000 -0.00245 -0.00075 -0.00321 0.85740 D28 -1.23635 -0.00000 -0.00233 -0.00087 -0.00320 -1.23955 D29 2.97875 0.00000 -0.00251 -0.00082 -0.00333 2.97542 D30 -1.14925 -0.00001 -0.00236 -0.00063 -0.00299 -1.15224 D31 3.03699 -0.00001 -0.00224 -0.00074 -0.00299 3.03400 D32 0.96890 -0.00001 -0.00242 -0.00069 -0.00312 0.96578 D33 3.02041 0.00000 0.00079 0.00055 0.00134 3.02175 D34 -1.18031 0.00001 0.00076 0.00069 0.00145 -1.17885 D35 0.90699 0.00002 0.00063 0.00064 0.00128 0.90826 Item Value Threshold Converged? Maximum Force 0.000087 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.015856 0.010000 NO RMS Displacement 0.006028 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461438 0.000000 3 C 2.405309 1.525517 0.000000 4 C 2.452129 1.542807 2.586776 0.000000 5 O 2.705973 2.428786 1.211603 3.648967 0.000000 6 O 3.612819 2.405953 1.354643 2.875280 2.246360 7 C 3.826530 2.602731 3.337962 1.525703 4.539663 8 O 4.767128 3.785193 4.620919 2.370065 5.792287 9 H 1.017626 2.040939 2.434750 3.326784 2.279643 10 H 1.016830 2.044856 3.272477 2.796736 3.629901 11 H 2.158573 1.110145 2.093975 2.158471 2.960644 12 H 2.522460 2.136048 3.472803 1.096948 4.419015 13 H 2.805709 2.174893 2.760566 1.095066 3.687732 14 H 4.268236 3.227549 1.873871 3.805963 2.266658 15 H 4.014074 2.774791 3.632179 2.162970 4.807794 16 H 4.316827 2.957285 3.167276 2.173186 4.353867 17 H 5.622332 4.523453 5.224785 3.214798 6.422831 6 7 8 9 10 6 O 0.000000 7 C 3.024599 0.000000 8 O 4.299037 1.426329 0.000000 9 H 3.775402 4.613740 5.672442 0.000000 10 H 4.404846 4.069748 4.882306 1.648320 0.000000 11 H 2.730873 2.686374 3.963528 2.553713 2.361832 12 H 3.938704 2.124206 2.488278 3.521468 2.487989 13 H 2.971241 2.164141 2.672852 3.621167 3.348867 14 H 0.976283 3.964738 5.194873 4.244735 5.130740 15 H 3.395238 1.104593 2.092186 4.730004 4.079011 16 H 2.428238 1.096779 2.091064 4.962021 4.754705 17 H 4.693211 1.953354 0.968838 6.486890 5.744105 11 12 13 14 15 11 H 0.000000 12 H 2.593552 0.000000 13 H 3.057967 1.753375 0.000000 14 H 3.548766 4.866982 3.769812 0.000000 15 H 2.399880 2.528109 3.072599 4.328503 0.000000 16 H 3.083374 3.046059 2.485332 3.258639 1.775198 17 H 4.568903 3.417239 3.516917 5.533983 2.379776 16 17 16 H 0.000000 17 H 2.286616 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.200981 1.859308 -0.079449 2 6 0 0.503252 0.645800 0.340521 3 6 0 1.410168 -0.535250 0.009122 4 6 0 -0.890022 0.601336 -0.320587 5 8 0 2.601085 -0.453245 -0.198175 6 8 0 0.763290 -1.725339 0.026369 7 6 0 -1.907028 -0.336265 0.323132 8 8 0 -3.175036 -0.023969 -0.250491 9 1 0 2.194418 1.767025 0.120873 10 1 0 0.845247 2.659530 0.437309 11 1 0 0.359649 0.576566 1.439159 12 1 0 -1.303289 1.615553 -0.258385 13 1 0 -0.789510 0.376511 -1.387602 14 1 0 1.443014 -2.401329 -0.158403 15 1 0 -1.919151 -0.175736 1.415931 16 1 0 -1.637928 -1.384817 0.146929 17 1 0 -3.812257 -0.681760 0.065590 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4406893 1.1972726 0.9271251 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8867834881 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RB+HF-LYP) = -438.250592136 A.U. after 9 cycles Convg = 0.3939D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000113624 RMS 0.000028093 Step number 22 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.42D-01 RLast= 3.25D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00085 0.00178 0.00362 0.00515 0.01277 Eigenvalues --- 0.03353 0.03518 0.04224 0.04375 0.04737 Eigenvalues --- 0.05215 0.05363 0.05583 0.05847 0.07058 Eigenvalues --- 0.08869 0.10988 0.12591 0.13567 0.15923 Eigenvalues --- 0.16030 0.16113 0.16900 0.18716 0.19740 Eigenvalues --- 0.21641 0.22716 0.27418 0.28005 0.28482 Eigenvalues --- 0.30623 0.34043 0.34369 0.34419 0.34449 Eigenvalues --- 0.34651 0.36506 0.41365 0.43204 0.43947 Eigenvalues --- 0.44044 0.48311 0.51270 0.65100 1.01556 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.59215 -0.59877 -0.00023 0.00664 -0.13968 DIIS coeff's: 0.11832 0.04082 -0.02727 -0.00181 -0.00520 DIIS coeff's: 0.05882 -0.17974 0.16225 -0.04176 0.06484 DIIS coeff's: -0.04175 -0.01597 0.00548 0.00099 0.00187 Cosine: 0.511 > 0.500 Length: 1.274 GDIIS step was calculated using 20 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00332119 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76172 0.00001 0.00022 0.00001 0.00023 2.76195 R2 1.92303 0.00000 0.00002 -0.00000 0.00002 1.92305 R3 1.92153 -0.00000 0.00002 -0.00000 0.00001 1.92154 R4 2.88281 -0.00002 -0.00003 0.00008 0.00005 2.88286 R5 2.91548 -0.00005 -0.00019 -0.00002 -0.00021 2.91528 R6 2.09787 -0.00000 -0.00018 0.00001 -0.00016 2.09770 R7 2.28960 -0.00002 0.00004 -0.00005 -0.00001 2.28959 R8 2.55990 -0.00002 -0.00004 -0.00003 -0.00007 2.55983 R9 2.88316 -0.00002 -0.00001 0.00001 -0.00000 2.88316 R10 2.07293 0.00000 0.00002 0.00002 0.00004 2.07297 R11 2.06937 -0.00000 0.00002 -0.00003 -0.00001 2.06936 R12 1.84491 -0.00003 0.00001 -0.00005 -0.00004 1.84487 R13 2.69537 -0.00002 0.00005 -0.00005 0.00000 2.69537 R14 2.08738 -0.00001 -0.00003 -0.00001 -0.00004 2.08734 R15 2.07261 0.00003 0.00003 0.00002 0.00005 2.07266 R16 1.83084 0.00000 0.00001 -0.00000 0.00000 1.83084 A1 1.91156 0.00001 -0.00008 0.00011 0.00003 1.91160 A2 1.91814 0.00001 -0.00010 0.00011 0.00001 1.91815 A3 1.88899 -0.00001 -0.00010 -0.00007 -0.00016 1.88883 A4 1.87193 0.00008 -0.00004 -0.00002 -0.00006 1.87187 A5 1.90916 0.00002 -0.00018 0.00002 -0.00016 1.90900 A6 1.98006 -0.00002 -0.00005 -0.00003 -0.00008 1.97998 A7 2.00587 -0.00011 -0.00011 -0.00000 -0.00011 2.00576 A8 1.81688 0.00001 0.00027 0.00003 0.00030 1.81718 A9 1.88121 0.00003 0.00012 -0.00000 0.00012 1.88133 A10 2.17623 0.00004 -0.00015 0.00000 -0.00015 2.17608 A11 1.97523 -0.00008 0.00007 0.00002 0.00009 1.97532 A12 2.13059 0.00004 0.00011 -0.00003 0.00009 2.13068 A13 2.02516 -0.00007 -0.00002 0.00011 0.00009 2.02526 A14 1.86427 0.00002 0.00005 -0.00005 0.00000 1.86428 A15 1.91831 0.00001 -0.00024 -0.00014 -0.00038 1.91793 A16 1.86830 0.00004 0.00000 0.00003 0.00003 1.86833 A17 1.92423 0.00001 0.00011 0.00003 0.00015 1.92438 A18 1.85423 -0.00001 0.00010 0.00001 0.00012 1.85435 A19 1.84774 0.00002 0.00011 -0.00000 0.00011 1.84785 A20 1.86331 0.00000 -0.00003 -0.00003 -0.00005 1.86325 A21 1.91284 0.00001 0.00018 0.00000 0.00018 1.91302 A22 1.93498 -0.00002 -0.00011 0.00004 -0.00007 1.93491 A23 1.93510 0.00000 0.00002 0.00002 0.00004 1.93514 A24 1.94210 0.00001 -0.00004 0.00000 -0.00003 1.94207 A25 1.87609 -0.00000 -0.00002 -0.00004 -0.00006 1.87602 A26 1.88058 -0.00001 -0.00007 0.00000 -0.00007 1.88051 D1 -0.66744 -0.00003 -0.00056 0.00026 -0.00029 -0.66773 D2 -2.85348 0.00004 -0.00028 0.00027 -0.00001 -2.85349 D3 1.32884 0.00001 -0.00027 0.00028 -0.00000 1.32883 D4 -2.74049 -0.00004 -0.00034 0.00022 -0.00012 -2.74061 D5 1.35666 0.00004 -0.00007 0.00022 0.00016 1.35682 D6 -0.74421 0.00000 -0.00006 0.00023 0.00017 -0.74404 D7 0.32781 -0.00000 0.00239 0.00001 0.00240 0.33021 D8 -2.86428 -0.00000 0.00325 0.00001 0.00326 -2.86102 D9 2.45443 0.00000 0.00206 0.00001 0.00207 2.45650 D10 -0.73767 0.00001 0.00291 0.00002 0.00294 -0.73473 D11 -1.77542 -0.00002 0.00234 0.00003 0.00236 -1.77306 D12 1.31567 -0.00001 0.00319 0.00004 0.00323 1.31890 D13 -2.81979 -0.00002 -0.00542 -0.00017 -0.00559 -2.82538 D14 -0.73872 -0.00000 -0.00540 -0.00009 -0.00549 -0.74421 D15 1.26572 0.00001 -0.00537 -0.00017 -0.00554 1.26018 D16 1.35708 -0.00006 -0.00516 -0.00015 -0.00532 1.35177 D17 -2.84503 -0.00004 -0.00514 -0.00008 -0.00521 -2.85025 D18 -0.84059 -0.00003 -0.00511 -0.00016 -0.00527 -0.84586 D19 -0.65954 -0.00002 -0.00552 -0.00019 -0.00571 -0.66525 D20 1.42153 0.00000 -0.00550 -0.00011 -0.00561 1.41592 D21 -2.85721 0.00001 -0.00547 -0.00019 -0.00566 -2.86287 D22 -3.09916 0.00000 -0.00104 0.00012 -0.00092 -3.10008 D23 -0.00657 0.00001 -0.00021 0.00013 -0.00009 -0.00666 D24 2.93627 0.00002 -0.00039 0.00006 -0.00032 2.93595 D25 0.83933 0.00001 -0.00050 0.00005 -0.00044 0.83888 D26 -1.22889 0.00002 -0.00052 0.00008 -0.00044 -1.22933 D27 0.85740 0.00001 -0.00044 0.00003 -0.00041 0.85699 D28 -1.23955 0.00000 -0.00055 0.00002 -0.00053 -1.24008 D29 2.97542 0.00001 -0.00057 0.00004 -0.00052 2.97489 D30 -1.15224 -0.00001 -0.00062 -0.00002 -0.00064 -1.15288 D31 3.03400 -0.00002 -0.00073 -0.00003 -0.00076 3.03324 D32 0.96578 -0.00001 -0.00075 -0.00001 -0.00076 0.96503 D33 3.02175 -0.00000 0.00139 0.00019 0.00158 3.02333 D34 -1.17885 0.00001 0.00160 0.00019 0.00179 -1.17706 D35 0.90826 0.00001 0.00157 0.00015 0.00172 0.90998 Item Value Threshold Converged? Maximum Force 0.000114 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.009037 0.010000 YES RMS Displacement 0.003321 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0176 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0168 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5255 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5428 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.1101 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2116 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3546 -DE/DX = 0.0 ! ! R9 R(4,7) 1.5257 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0969 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0951 -DE/DX = 0.0 ! ! R12 R(6,14) 0.9763 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4263 -DE/DX = 0.0 ! ! R14 R(7,15) 1.1046 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0968 -DE/DX = 0.0 ! ! R16 R(8,17) 0.9688 -DE/DX = 0.0 ! ! A1 A(2,1,9) 109.5244 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9013 -DE/DX = 0.0 ! ! A3 A(9,1,10) 108.2314 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2535 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 109.3868 -DE/DX = 0.0 ! ! A6 A(1,2,11) 113.449 -DE/DX = 0.0 ! ! A7 A(3,2,4) 114.9278 -DE/DX = -0.0001 ! ! A8 A(3,2,11) 104.0994 -DE/DX = 0.0 ! ! A9 A(4,2,11) 107.7854 -DE/DX = 0.0 ! ! A10 A(2,3,5) 124.6885 -DE/DX = 0.0 ! ! A11 A(2,3,6) 113.1723 -DE/DX = -0.0001 ! ! A12 A(5,3,6) 122.0739 -DE/DX = 0.0 ! ! A13 A(2,4,7) 116.0332 -DE/DX = -0.0001 ! ! A14 A(2,4,12) 106.815 -DE/DX = 0.0 ! ! A15 A(2,4,13) 109.911 -DE/DX = 0.0 ! ! A16 A(7,4,12) 107.0457 -DE/DX = 0.0 ! ! A17 A(7,4,13) 110.2504 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.2396 -DE/DX = 0.0 ! ! A19 A(3,6,14) 105.8679 -DE/DX = 0.0 ! ! A20 A(4,7,8) 106.7597 -DE/DX = 0.0 ! ! A21 A(4,7,15) 109.5979 -DE/DX = 0.0 ! ! A22 A(4,7,16) 110.8659 -DE/DX = 0.0 ! ! A23 A(8,7,15) 110.873 -DE/DX = 0.0 ! ! A24 A(8,7,16) 111.2744 -DE/DX = 0.0 ! ! A25 A(15,7,16) 107.4918 -DE/DX = 0.0 ! ! A26 A(7,8,17) 107.7491 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -38.2416 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) -163.4922 -DE/DX = 0.0 ! ! D3 D(9,1,2,11) 76.1367 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -157.0183 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 77.7311 -DE/DX = 0.0 ! ! D6 D(10,1,2,11) -42.64 -DE/DX = 0.0 ! ! D7 D(1,2,3,5) 18.7821 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -164.1114 -DE/DX = 0.0 ! ! D9 D(4,2,3,5) 140.6283 -DE/DX = 0.0 ! ! D10 D(4,2,3,6) -42.2652 -DE/DX = 0.0 ! ! D11 D(11,2,3,5) -101.7241 -DE/DX = 0.0 ! ! D12 D(11,2,3,6) 75.3824 -DE/DX = 0.0 ! ! D13 D(1,2,4,7) -161.5622 -DE/DX = 0.0 ! ! D14 D(1,2,4,12) -42.3256 -DE/DX = 0.0 ! ! D15 D(1,2,4,13) 72.5204 -DE/DX = 0.0 ! ! D16 D(3,2,4,7) 77.7552 -DE/DX = -0.0001 ! ! D17 D(3,2,4,12) -163.0083 -DE/DX = 0.0 ! ! D18 D(3,2,4,13) -48.1622 -DE/DX = 0.0 ! ! D19 D(11,2,4,7) -37.7889 -DE/DX = 0.0 ! ! D20 D(11,2,4,12) 81.4476 -DE/DX = 0.0 ! ! D21 D(11,2,4,13) -163.7063 -DE/DX = 0.0 ! ! D22 D(2,3,6,14) -177.5689 -DE/DX = 0.0 ! ! D23 D(5,3,6,14) -0.3766 -DE/DX = 0.0 ! ! D24 D(2,4,7,8) 168.2359 -DE/DX = 0.0 ! ! D25 D(2,4,7,15) 48.0898 -DE/DX = 0.0 ! ! D26 D(2,4,7,16) -70.4104 -DE/DX = 0.0 ! ! D27 D(12,4,7,8) 49.1252 -DE/DX = 0.0 ! ! D28 D(12,4,7,15) -71.0209 -DE/DX = 0.0 ! ! D29 D(12,4,7,16) 170.4788 -DE/DX = 0.0 ! ! D30 D(13,4,7,8) -66.0185 -DE/DX = 0.0 ! ! D31 D(13,4,7,15) 173.8354 -DE/DX = 0.0 ! ! D32 D(13,4,7,16) 55.3352 -DE/DX = 0.0 ! ! D33 D(4,7,8,17) 173.1336 -DE/DX = 0.0 ! ! D34 D(15,7,8,17) -67.5432 -DE/DX = 0.0 ! ! D35 D(16,7,8,17) 52.0396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461438 0.000000 3 C 2.405309 1.525517 0.000000 4 C 2.452129 1.542807 2.586776 0.000000 5 O 2.705973 2.428786 1.211603 3.648967 0.000000 6 O 3.612819 2.405953 1.354643 2.875280 2.246360 7 C 3.826530 2.602731 3.337962 1.525703 4.539663 8 O 4.767128 3.785193 4.620919 2.370065 5.792287 9 H 1.017626 2.040939 2.434750 3.326784 2.279643 10 H 1.016830 2.044856 3.272477 2.796736 3.629901 11 H 2.158573 1.110145 2.093975 2.158471 2.960644 12 H 2.522460 2.136048 3.472803 1.096948 4.419015 13 H 2.805709 2.174893 2.760566 1.095066 3.687732 14 H 4.268236 3.227549 1.873871 3.805963 2.266658 15 H 4.014074 2.774791 3.632179 2.162970 4.807794 16 H 4.316827 2.957285 3.167276 2.173186 4.353867 17 H 5.622332 4.523453 5.224785 3.214798 6.422831 6 7 8 9 10 6 O 0.000000 7 C 3.024599 0.000000 8 O 4.299037 1.426329 0.000000 9 H 3.775402 4.613740 5.672442 0.000000 10 H 4.404846 4.069748 4.882306 1.648320 0.000000 11 H 2.730873 2.686374 3.963528 2.553713 2.361832 12 H 3.938704 2.124206 2.488278 3.521468 2.487989 13 H 2.971241 2.164141 2.672852 3.621167 3.348867 14 H 0.976283 3.964738 5.194873 4.244735 5.130740 15 H 3.395238 1.104593 2.092186 4.730004 4.079011 16 H 2.428238 1.096779 2.091064 4.962021 4.754705 17 H 4.693211 1.953354 0.968838 6.486890 5.744105 11 12 13 14 15 11 H 0.000000 12 H 2.593552 0.000000 13 H 3.057967 1.753375 0.000000 14 H 3.548766 4.866982 3.769812 0.000000 15 H 2.399880 2.528109 3.072599 4.328503 0.000000 16 H 3.083374 3.046059 2.485332 3.258639 1.775198 17 H 4.568903 3.417239 3.516917 5.533983 2.379776 16 17 16 H 0.000000 17 H 2.286616 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.200981 1.859308 -0.079449 2 6 0 0.503252 0.645800 0.340521 3 6 0 1.410168 -0.535250 0.009122 4 6 0 -0.890022 0.601336 -0.320587 5 8 0 2.601085 -0.453245 -0.198175 6 8 0 0.763290 -1.725339 0.026369 7 6 0 -1.907028 -0.336265 0.323132 8 8 0 -3.175036 -0.023969 -0.250491 9 1 0 2.194418 1.767025 0.120873 10 1 0 0.845247 2.659530 0.437309 11 1 0 0.359649 0.576566 1.439159 12 1 0 -1.303289 1.615553 -0.258385 13 1 0 -0.789510 0.376511 -1.387602 14 1 0 1.443014 -2.401329 -0.158403 15 1 0 -1.919151 -0.175736 1.415931 16 1 0 -1.637928 -1.384817 0.146929 17 1 0 -3.812257 -0.681760 0.065590 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4406893 1.1972726 0.9271251 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20663 -19.14779 -19.13979 -14.31412 -10.32661 Alpha occ. eigenvalues -- -10.23632 -10.22766 -10.18416 -1.11480 -1.02344 Alpha occ. eigenvalues -- -1.01128 -0.89146 -0.76930 -0.69731 -0.62334 Alpha occ. eigenvalues -- -0.58375 -0.52541 -0.51002 -0.48998 -0.47432 Alpha occ. eigenvalues -- -0.45582 -0.43730 -0.43370 -0.40191 -0.38263 Alpha occ. eigenvalues -- -0.37041 -0.35497 -0.32628 -0.32593 -0.28368 Alpha occ. eigenvalues -- -0.26379 -0.23787 Alpha virt. eigenvalues -- 0.00206 0.06602 0.07585 0.09041 0.12409 Alpha virt. eigenvalues -- 0.14013 0.14656 0.16987 0.17478 0.19596 Alpha virt. eigenvalues -- 0.21532 0.22344 0.24680 0.26230 0.29869 Alpha virt. eigenvalues -- 0.32525 0.37199 0.51823 0.52374 0.53680 Alpha virt. eigenvalues -- 0.55665 0.60187 0.62040 0.64324 0.66325 Alpha virt. eigenvalues -- 0.67188 0.67928 0.73010 0.73394 0.77024 Alpha virt. eigenvalues -- 0.77812 0.80422 0.82208 0.83547 0.85260 Alpha virt. eigenvalues -- 0.88470 0.88647 0.89749 0.92096 0.93079 Alpha virt. eigenvalues -- 0.94151 0.95280 0.95891 0.99101 0.99772 Alpha virt. eigenvalues -- 1.03027 1.06163 1.07645 1.12498 1.13710 Alpha virt. eigenvalues -- 1.26917 1.28766 1.30247 1.36987 1.38446 Alpha virt. eigenvalues -- 1.41628 1.46987 1.50000 1.53573 1.59614 Alpha virt. eigenvalues -- 1.64571 1.68605 1.72915 1.74747 1.77249 Alpha virt. eigenvalues -- 1.79610 1.79680 1.81619 1.86091 1.88452 Alpha virt. eigenvalues -- 1.90609 1.93039 1.97640 1.98574 2.01734 Alpha virt. eigenvalues -- 2.04138 2.06139 2.12793 2.14809 2.18547 Alpha virt. eigenvalues -- 2.26001 2.33718 2.35426 2.38428 2.41034 Alpha virt. eigenvalues -- 2.45108 2.46156 2.49962 2.52998 2.60689 Alpha virt. eigenvalues -- 2.64864 2.68269 2.69733 2.78653 2.88557 Alpha virt. eigenvalues -- 2.89575 2.98277 3.10408 3.74152 3.79081 Alpha virt. eigenvalues -- 3.88521 4.10590 4.24099 4.30361 4.47873 Alpha virt. eigenvalues -- 4.59906 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.724465 2 C -0.064479 3 C 0.593443 4 C -0.249286 5 O -0.466109 6 O -0.565496 7 C -0.043488 8 O -0.621491 9 H 0.320051 10 H 0.298937 11 H 0.144064 12 H 0.156843 13 H 0.162607 14 H 0.412522 15 H 0.109782 16 H 0.145585 17 H 0.390979 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.105476 2 C 0.079585 3 C 0.593443 4 C 0.070165 5 O -0.466109 6 O -0.152974 7 C 0.211878 8 O -0.230512 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1203.3378 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8496 Y= -1.6752 Z= 2.3958 Tot= 3.0443 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H9N1O3\MILO\21-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_homoserine_3561\\0,1\N,1.041353818 1,-1.7940663713,-0.7762743159\C,0.5977284441,-0.4305923092,-0.49354495 76\C,1.2795672828,0.0082898982,0.7986161208\C,-0.9442101216,-0.3900342 882,-0.4613681908\O,2.2652273527,-0.5150919927,1.2703446436\O,0.708572 4202,1.1021040364,1.3577159223\C,-1.5811729845,0.9877901846,-0.6151489 174\O,-2.9740786954,0.7746373594,-0.8360405014\H,2.0248192506,-1.88912 18219,-0.5327128914\H,0.9386280254,-1.9928055106,-1.7681878669\H,0.940 8158649,0.3104761558,-1.2455619199\H,-1.2953427041,-1.0021593986,-1.30 11917704\H,-1.3112190776,-0.8779458946,0.4477061566\H,1.2459703245,1.3 104497625,2.145702665\H,-1.1229736412,1.5143253698,-1.4712685616\H,-1. 409054731,1.5996981443,0.2786451964\H,-3.4103643826,1.6396316549,-0.82 66956426\\Version=IA64L-G03RevC.02\State=1-A\HF=-438.2505921\RMSD=3.93 9e-09\RMSF=1.375e-05\Dipole=0.1066163,1.1491171,-0.3205186\PG=C01 [X(C 4H9N1O3)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 7 minutes 21.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:24:22 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18504.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21161. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- L_homoserine_3561 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.0413538181,-1.7940663713,-0.7762743159 C,0,0.5977284441,-0.4305923092,-0.4935449576 C,0,1.2795672828,0.0082898982,0.7986161208 C,0,-0.9442101216,-0.3900342882,-0.4613681908 O,0,2.2652273527,-0.5150919927,1.2703446436 O,0,0.7085724202,1.1021040364,1.3577159223 C,0,-1.5811729845,0.9877901846,-0.6151489174 O,0,-2.9740786954,0.7746373594,-0.8360405014 H,0,2.0248192506,-1.8891218219,-0.5327128914 H,0,0.9386280254,-1.9928055106,-1.7681878669 H,0,0.9408158649,0.3104761558,-1.2455619199 H,0,-1.2953427041,-1.0021593986,-1.3011917704 H,0,-1.3112190776,-0.8779458946,0.4477061566 H,0,1.2459703245,1.3104497625,2.145702665 H,0,-1.1229736412,1.5143253698,-1.4712685616 H,0,-1.409054731,1.5996981443,0.2786451964 H,0,-3.4103643826,1.6396316549,-0.8266956426 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461438 0.000000 3 C 2.405309 1.525517 0.000000 4 C 2.452129 1.542807 2.586776 0.000000 5 O 2.705973 2.428786 1.211603 3.648967 0.000000 6 O 3.612819 2.405953 1.354643 2.875280 2.246360 7 C 3.826530 2.602731 3.337962 1.525703 4.539663 8 O 4.767128 3.785193 4.620919 2.370065 5.792287 9 H 1.017626 2.040939 2.434750 3.326784 2.279643 10 H 1.016830 2.044856 3.272477 2.796736 3.629901 11 H 2.158573 1.110145 2.093975 2.158471 2.960644 12 H 2.522460 2.136048 3.472803 1.096948 4.419015 13 H 2.805709 2.174893 2.760566 1.095066 3.687732 14 H 4.268236 3.227549 1.873871 3.805963 2.266658 15 H 4.014074 2.774791 3.632179 2.162970 4.807794 16 H 4.316827 2.957285 3.167276 2.173186 4.353867 17 H 5.622332 4.523453 5.224785 3.214798 6.422831 6 7 8 9 10 6 O 0.000000 7 C 3.024599 0.000000 8 O 4.299037 1.426329 0.000000 9 H 3.775402 4.613740 5.672442 0.000000 10 H 4.404846 4.069748 4.882306 1.648320 0.000000 11 H 2.730873 2.686374 3.963528 2.553713 2.361832 12 H 3.938704 2.124206 2.488278 3.521468 2.487989 13 H 2.971241 2.164141 2.672852 3.621167 3.348867 14 H 0.976283 3.964738 5.194873 4.244735 5.130740 15 H 3.395238 1.104593 2.092186 4.730004 4.079011 16 H 2.428238 1.096779 2.091064 4.962021 4.754705 17 H 4.693211 1.953354 0.968838 6.486890 5.744105 11 12 13 14 15 11 H 0.000000 12 H 2.593552 0.000000 13 H 3.057967 1.753375 0.000000 14 H 3.548766 4.866982 3.769812 0.000000 15 H 2.399880 2.528109 3.072599 4.328503 0.000000 16 H 3.083374 3.046059 2.485332 3.258639 1.775198 17 H 4.568903 3.417239 3.516917 5.533983 2.379776 16 17 16 H 0.000000 17 H 2.286616 0.000000 Framework group C1[X(C4H9NO3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.200981 1.859308 -0.079449 2 6 0 0.503252 0.645800 0.340521 3 6 0 1.410168 -0.535250 0.009122 4 6 0 -0.890022 0.601336 -0.320587 5 8 0 2.601085 -0.453245 -0.198175 6 8 0 0.763290 -1.725339 0.026369 7 6 0 -1.907028 -0.336265 0.323132 8 8 0 -3.175036 -0.023969 -0.250491 9 1 0 2.194418 1.767025 0.120873 10 1 0 0.845247 2.659530 0.437309 11 1 0 0.359649 0.576566 1.439159 12 1 0 -1.303289 1.615553 -0.258385 13 1 0 -0.789510 0.376511 -1.387602 14 1 0 1.443014 -2.401329 -0.158403 15 1 0 -1.919151 -0.175736 1.415931 16 1 0 -1.637928 -1.384817 0.146929 17 1 0 -3.812257 -0.681760 0.065590 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4406893 1.1972726 0.9271251 117 basis functions, 174 primitive gaussians, 117 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.8867834881 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -435.408468028 A.U. after 12 cycles Convg = 0.3353D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 117 NOA= 32 NOB= 32 NVA= 85 NVB= 85 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 243.9746 Anisotropy = 40.2778 XX= 264.2441 YX= -17.1179 ZX= -6.2739 XY= 2.8258 YY= 263.0073 ZY= 0.3479 XZ= -11.5724 YZ= -16.0915 ZZ= 204.6723 Eigenvalues: 202.0745 259.0228 270.8264 2 C Isotropic = 156.8850 Anisotropy = 22.7049 XX= 151.8670 YX= 6.5776 ZX= 4.9514 XY= 8.2290 YY= 169.2164 ZY= -5.3821 XZ= 6.0921 YZ= -1.3549 ZZ= 149.5717 Eigenvalues: 142.9786 155.6549 172.0216 3 C Isotropic = 48.5043 Anisotropy = 87.0159 XX= 81.9069 YX= -21.9906 ZX= 3.4754 XY= 0.1294 YY= -40.2752 ZY= -14.0185 XZ= 8.2540 YZ= -7.2630 ZZ= 103.8810 Eigenvalues: -41.9440 80.9419 106.5148 4 C Isotropic = 170.9026 Anisotropy = 36.8800 XX= 190.5423 YX= 11.0649 ZX= 9.4523 XY= 11.4267 YY= 168.8843 ZY= -13.9970 XZ= 7.4642 YZ= -13.7144 ZZ= 153.2811 Eigenvalues: 141.6750 175.5434 195.4893 5 O Isotropic = -52.8430 Anisotropy = 549.5731 XX= -239.1083 YX= -49.0603 ZX= 97.6015 XY= -53.6124 YY= -207.6368 ZY= -44.3652 XZ= 116.5194 YZ= -33.0412 ZZ= 288.2161 Eigenvalues: -285.0955 -186.9726 313.5391 6 O Isotropic = 165.3351 Anisotropy = 166.2581 XX= 70.4567 YX= 149.9602 ZX= 37.9601 XY= 33.4309 YY= 235.2479 ZY= -3.3659 XZ= 28.1437 YZ= -21.9325 ZZ= 190.3007 Eigenvalues: 22.1486 197.6829 276.1738 7 C Isotropic = 148.3671 Anisotropy = 56.5180 XX= 180.2878 YX= -6.6467 ZX= 17.9039 XY= -2.4718 YY= 127.4427 ZY= -5.6541 XZ= 13.4261 YZ= -6.0392 ZZ= 137.3706 Eigenvalues: 124.5838 134.4717 186.0457 8 O Isotropic = 318.2338 Anisotropy = 108.9044 XX= 336.8029 YX= 34.5378 ZX= -17.0320 XY= 61.5507 YY= 328.6802 ZY= -12.8089 XZ= -43.0969 YZ= -14.9703 ZZ= 289.2184 Eigenvalues: 271.9539 291.9108 390.8367 9 H Isotropic = 30.7632 Anisotropy = 15.9376 XX= 41.2131 YX= 0.3162 ZX= 1.1750 XY= 1.5098 YY= 29.2449 ZY= 0.2357 XZ= 1.5446 YZ= 1.9046 ZZ= 21.8318 Eigenvalues: 21.6041 29.2973 41.3883 10 H Isotropic = 32.1920 Anisotropy = 15.1820 XX= 30.3312 YX= -1.1781 ZX= -2.9722 XY= -2.3675 YY= 40.1701 ZY= 5.5480 XZ= -1.7344 YZ= 4.6503 ZZ= 26.0746 Eigenvalues: 23.9502 30.3124 42.3133 11 H Isotropic = 28.7126 Anisotropy = 6.7949 XX= 26.5678 YX= 2.5319 ZX= -0.2980 XY= 1.7389 YY= 26.6512 ZY= -1.6689 XZ= -1.0587 YZ= -0.3509 ZZ= 32.9188 Eigenvalues: 24.4675 28.4277 33.2425 12 H Isotropic = 30.2153 Anisotropy = 7.0785 XX= 32.0686 YX= -1.3068 ZX= 0.4035 XY= -1.4752 YY= 34.1552 ZY= 0.1730 XZ= 1.0583 YZ= -1.5346 ZZ= 24.4221 Eigenvalues: 24.3216 31.3900 34.9343 13 H Isotropic = 29.5590 Anisotropy = 6.4029 XX= 28.8691 YX= 0.4239 ZX= 0.7200 XY= 0.2482 YY= 26.1073 ZY= 0.2471 XZ= 0.6936 YZ= 0.5553 ZZ= 33.7006 Eigenvalues: 26.0538 28.7957 33.8276 14 H Isotropic = 26.6769 Anisotropy = 13.4598 XX= 22.3642 YX= -3.5253 ZX= 0.1797 XY= -6.7506 YY= 33.4700 ZY= 1.8542 XZ= -0.0934 YZ= 1.1542 ZZ= 24.1965 Eigenvalues: 20.2609 24.1197 35.6501 15 H Isotropic = 28.4138 Anisotropy = 5.4762 XX= 29.6578 YX= 0.9266 ZX= 1.3780 XY= 0.3212 YY= 23.6746 ZY= -1.3234 XZ= -0.5560 YZ= -0.5659 ZZ= 31.9091 Eigenvalues: 23.4954 29.6814 32.0646 16 H Isotropic = 27.7377 Anisotropy = 7.2357 XX= 30.6734 YX= -2.5680 ZX= -0.1998 XY= -0.7671 YY= 30.9800 ZY= -0.0805 XZ= 1.1541 YZ= -1.2528 ZZ= 21.5597 Eigenvalues: 21.4982 29.1533 32.5615 17 H Isotropic = 32.9243 Anisotropy = 20.6069 XX= 40.3233 YX= 8.8286 ZX= -2.1935 XY= 8.2845 YY= 32.5023 ZY= -4.7129 XZ= -1.6066 YZ= -4.6600 ZZ= 25.9473 Eigenvalues: 23.0486 29.0620 46.6622 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17316 -19.11856 -19.09348 -14.28965 -10.31548 Alpha occ. eigenvalues -- -10.22382 -10.21260 -10.17043 -1.15601 -1.06340 Alpha occ. eigenvalues -- -1.03417 -0.91874 -0.79198 -0.71777 -0.63812 Alpha occ. eigenvalues -- -0.59869 -0.54041 -0.51820 -0.49794 -0.48234 Alpha occ. eigenvalues -- -0.46509 -0.44714 -0.44204 -0.40808 -0.38688 Alpha occ. eigenvalues -- -0.37808 -0.35828 -0.32752 -0.31897 -0.28844 Alpha occ. eigenvalues -- -0.25625 -0.23014 Alpha virt. eigenvalues -- 0.01709 0.10649 0.11982 0.13060 0.16001 Alpha virt. eigenvalues -- 0.17869 0.18158 0.20683 0.21525 0.23307 Alpha virt. eigenvalues -- 0.24891 0.25565 0.27620 0.29271 0.33831 Alpha virt. eigenvalues -- 0.36784 0.44349 0.68894 0.69344 0.72426 Alpha virt. eigenvalues -- 0.75337 0.76946 0.79494 0.81808 0.82341 Alpha virt. eigenvalues -- 0.85636 0.87978 0.94692 0.96702 0.97488 Alpha virt. eigenvalues -- 0.99838 1.02938 1.04941 1.07256 1.10398 Alpha virt. eigenvalues -- 1.10736 1.12199 1.19212 1.25708 1.31310 Alpha virt. eigenvalues -- 1.34875 1.42721 1.45049 1.52277 1.58925 Alpha virt. eigenvalues -- 1.59778 1.61852 1.63796 1.67181 1.70464 Alpha virt. eigenvalues -- 1.75009 1.77298 1.96568 2.00353 2.00436 Alpha virt. eigenvalues -- 2.02993 2.05139 2.10240 2.11648 2.17046 Alpha virt. eigenvalues -- 2.19611 2.21215 2.24708 2.28299 2.30609 Alpha virt. eigenvalues -- 2.32266 2.35240 2.41128 2.43521 2.52259 Alpha virt. eigenvalues -- 2.57497 2.58519 2.62112 2.63834 2.66197 Alpha virt. eigenvalues -- 2.72998 2.76980 2.80580 2.86252 2.87966 Alpha virt. eigenvalues -- 2.95145 3.02129 3.15668 3.32154 3.45957 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.491332 2 C -0.176532 3 C 0.692728 4 C -0.272457 5 O -0.496061 6 O -0.469922 7 C -0.034094 8 O -0.487031 9 H 0.205083 10 H 0.192407 11 H 0.174594 12 H 0.182329 13 H 0.181507 14 H 0.286669 15 H 0.113298 16 H 0.147423 17 H 0.251391 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.093842 2 C -0.001938 3 C 0.692728 4 C 0.091379 5 O -0.496061 6 O -0.183253 7 C 0.226627 8 O -0.235640 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1202.3937 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6290 Y= -1.7731 Z= 2.4518 Tot= 3.0904 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H9N1O3\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_homoserine_3561\\0, 1\N,0,1.0413538181,-1.7940663713,-0.7762743159\C,0,0.5977284441,-0.430 5923092,-0.4935449576\C,0,1.2795672828,0.0082898982,0.7986161208\C,0,- 0.9442101216,-0.3900342882,-0.4613681908\O,0,2.2652273527,-0.515091992 7,1.2703446436\O,0,0.7085724202,1.1021040364,1.3577159223\C,0,-1.58117 29845,0.9877901846,-0.6151489174\O,0,-2.9740786954,0.7746373594,-0.836 0405014\H,0,2.0248192506,-1.8891218219,-0.5327128914\H,0,0.9386280254, -1.9928055106,-1.7681878669\H,0,0.9408158649,0.3104761558,-1.245561919 9\H,0,-1.2953427041,-1.0021593986,-1.3011917704\H,0,-1.3112190776,-0.8 779458946,0.4477061566\H,0,1.2459703245,1.3104497625,2.145702665\H,0,- 1.1229736412,1.5143253698,-1.4712685616\H,0,-1.409054731,1.5996981443, 0.2786451964\H,0,-3.4103643826,1.6396316549,-0.8266956426\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-435.408468\RMSD=3.353e-09\Dipole=0.1946345 ,1.1664909,-0.2823719\PG=C01 [X(C4H9N1O3)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 27.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:24:51 2006.