Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13592.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13593. 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_threonine_3488 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3671 -1.5822 0.2991 C 0.8222 -0.1355 0.2444 C -0.7325 -0.0186 0.2482 C -1.2693 1.3334 0.2878 O -2.4775 1.5212 0.3292 O 1.3583 0.5185 -0.907 N -1.2845 -0.7401 -0.9111 O -0.5601 2.336 0.2935 H 2.4585 -1.5748 0.3303 H 1.0069 -2.0983 1.1911 H 1.0597 -2.1523 -0.5797 H 1.2102 0.3881 1.1236 H -1.1017 -0.5301 1.142 H 2.3303 0.5202 -0.7826 H -2.3041 -0.6761 -0.8742 H -0.9766 -0.2541 -1.7559 H -0.9069 3.1447 0.3213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5469 estimate D2E/DX2 ! ! R2 R(1,9) 1.0919 estimate D2E/DX2 ! ! R3 R(1,10) 1.0917 estimate D2E/DX2 ! ! R4 R(1,11) 1.0917 estimate D2E/DX2 ! ! R5 R(2,3) 1.5591 estimate D2E/DX2 ! ! R6 R(2,6) 1.4286 estimate D2E/DX2 ! ! R7 R(2,12) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 1.4552 estimate D2E/DX2 ! ! R9 R(3,7) 1.4728 estimate D2E/DX2 ! ! R10 R(3,13) 1.094 estimate D2E/DX2 ! ! R11 R(4,5) 1.2234 estimate D2E/DX2 ! ! R12 R(4,8) 1.2281 estimate D2E/DX2 ! ! R13 R(6,14) 0.9799 estimate D2E/DX2 ! ! R14 R(7,15) 1.0223 estimate D2E/DX2 ! ! R15 R(7,16) 1.0221 estimate D2E/DX2 ! ! R16 R(8,17) 0.8804 estimate D2E/DX2 ! ! A1 A(2,1,9) 110.2903 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.7815 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.1457 estimate D2E/DX2 ! ! A4 A(9,1,10) 108.039 estimate D2E/DX2 ! ! A5 A(9,1,11) 107.9388 estimate D2E/DX2 ! ! A6 A(10,1,11) 108.5394 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.9168 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.9327 estimate D2E/DX2 ! ! A9 A(1,2,12) 107.107 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.9896 estimate D2E/DX2 ! ! A11 A(3,2,12) 108.4034 estimate D2E/DX2 ! ! A12 A(6,2,12) 107.1828 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.949 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.5776 estimate D2E/DX2 ! ! A15 A(2,3,13) 107.6657 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.7731 estimate D2E/DX2 ! ! A17 A(4,3,13) 106.7185 estimate D2E/DX2 ! ! A18 A(7,3,13) 106.7119 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.5198 estimate D2E/DX2 ! ! A20 A(3,4,8) 123.0652 estimate D2E/DX2 ! ! A21 A(5,4,8) 116.4122 estimate D2E/DX2 ! ! A22 A(2,6,14) 105.7064 estimate D2E/DX2 ! ! A23 A(3,7,15) 108.3443 estimate D2E/DX2 ! ! A24 A(3,7,16) 107.7432 estimate D2E/DX2 ! ! A25 A(15,7,16) 107.4889 estimate D2E/DX2 ! ! A26 A(4,8,17) 121.5064 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -177.9069 estimate D2E/DX2 ! ! D2 D(9,1,2,6) 58.1867 estimate D2E/DX2 ! ! D3 D(9,1,2,12) -57.4298 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -58.3406 estimate D2E/DX2 ! ! D5 D(10,1,2,6) 177.7531 estimate D2E/DX2 ! ! D6 D(10,1,2,12) 62.1365 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 62.4177 estimate D2E/DX2 ! ! D8 D(11,1,2,6) -61.4887 estimate D2E/DX2 ! ! D9 D(11,1,2,12) -177.1052 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 176.0342 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -59.0496 estimate D2E/DX2 ! ! D12 D(1,2,3,13) 56.645 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -60.621 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 64.2952 estimate D2E/DX2 ! ! D15 D(6,2,3,13) 179.9898 estimate D2E/DX2 ! ! D16 D(12,2,3,4) 56.2727 estimate D2E/DX2 ! ! D17 D(12,2,3,7) -178.8112 estimate D2E/DX2 ! ! D18 D(12,2,3,13) -63.1166 estimate D2E/DX2 ! ! D19 D(1,2,6,14) -61.0973 estimate D2E/DX2 ! ! D20 D(3,2,6,14) 172.124 estimate D2E/DX2 ! ! D21 D(12,2,6,14) 54.4705 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -178.0642 estimate D2E/DX2 ! ! D23 D(2,3,4,8) 1.3017 estimate D2E/DX2 ! ! D24 D(7,3,4,5) 57.12 estimate D2E/DX2 ! ! D25 D(7,3,4,8) -123.5141 estimate D2E/DX2 ! ! D26 D(13,3,4,5) -58.16 estimate D2E/DX2 ! ! D27 D(13,3,4,8) 121.2058 estimate D2E/DX2 ! ! D28 D(2,3,7,15) 178.262 estimate D2E/DX2 ! ! D29 D(2,3,7,16) -65.7286 estimate D2E/DX2 ! ! D30 D(4,3,7,15) -53.3219 estimate D2E/DX2 ! ! D31 D(4,3,7,16) 62.6875 estimate D2E/DX2 ! ! D32 D(13,3,7,15) 61.9624 estimate D2E/DX2 ! ! D33 D(13,3,7,16) 177.9718 estimate D2E/DX2 ! ! D34 D(3,4,8,17) -179.7281 estimate D2E/DX2 ! ! D35 D(5,4,8,17) -0.3381 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 C 0.000000 2 C 1.546884 0.000000 3 C 2.618350 1.559093 0.000000 4 C 3.930834 2.556154 1.455207 0.000000 5 O 4.940946 3.693219 2.328641 1.223409 0.000000 6 O 2.422333 1.428580 2.448348 2.999315 4.152946 7 N 3.033925 2.477682 1.472835 2.395202 2.841667 8 O 4.366511 2.832221 2.361338 1.228090 2.083650 9 H 1.091871 2.180927 3.551194 4.728205 5.826604 10 H 1.091681 2.186993 2.870492 4.215875 5.097519 11 H 1.091695 2.191581 2.906901 4.280993 5.180008 12 H 2.141612 1.094392 2.169289 2.782099 3.938797 13 H 2.812893 2.159349 1.093992 2.056789 2.600250 14 H 2.553021 1.938824 3.276217 3.842417 5.035180 15 H 3.959212 3.364114 2.040102 2.541485 2.511248 16 H 3.388186 2.692758 2.032600 2.604331 3.122825 17 H 5.245489 3.708829 3.168947 1.847502 2.258893 6 7 8 9 10 6 O 0.000000 7 N 2.927197 0.000000 8 O 2.902545 3.382042 0.000000 9 H 2.668943 4.030862 4.940411 0.000000 10 H 3.372410 3.393297 4.787921 1.766967 0.000000 11 H 2.707298 2.756702 4.850883 1.765856 1.772410 12 H 2.040165 3.411212 2.759953 2.457754 2.495611 13 H 3.368911 2.071892 3.037731 3.798063 2.628280 14 H 0.979930 3.830359 3.579041 2.375712 3.536018 15 H 3.852443 1.022273 3.671213 4.994081 4.153413 16 H 2.601788 1.022099 3.328983 4.230413 4.002519 17 H 3.679236 4.093051 0.880363 5.796523 5.648737 11 12 13 14 15 11 H 0.000000 12 H 3.062273 0.000000 13 H 3.204284 2.487632 0.000000 14 H 2.966117 2.214875 4.072572 0.000000 15 H 3.685247 4.180195 2.352051 4.787190 0.000000 16 H 3.022106 3.672334 2.913700 3.533050 1.648555 17 H 5.721672 3.567162 3.770365 4.311155 4.240271 16 17 16 H 0.000000 17 H 3.983900 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 6 0 2.498662 0.362161 -0.566347 2 6 0 1.152045 -0.364601 -0.339877 3 6 0 -0.100558 0.563553 -0.322926 4 6 0 -1.387151 -0.105400 -0.201248 5 8 0 -2.426569 0.539700 -0.214884 6 8 0 1.225573 -1.107946 0.877856 7 7 0 0.042701 1.566371 0.746221 8 8 0 -1.501473 -1.323313 -0.092507 9 1 0 3.317231 -0.359572 -0.601386 10 1 0 2.489535 0.909100 -1.511092 11 1 0 2.706318 1.067171 0.240894 12 1 0 1.035519 -1.087376 -1.153333 13 1 0 -0.119623 1.112761 -1.268878 14 1 0 1.950027 -1.755337 0.750131 15 1 0 -0.773316 2.181639 0.721682 16 1 0 0.028002 1.072202 1.640797 17 1 0 -2.290836 -1.706991 -0.023694 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4229758 1.4830572 1.2215161 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.1840826294 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) = -438.217964397 A.U. after 14 cycles Convg = 0.5863D-08 -V/T = 2.0075 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 -- -19.19433 -19.14659 -19.10467 -14.31653 -10.30381 Alpha occ. eigenvalues -- -10.24374 -10.22748 -10.17549 -1.16028 -1.01993 Alpha occ. eigenvalues -- -0.99796 -0.88896 -0.76264 -0.72936 -0.66667 Alpha occ. eigenvalues -- -0.60276 -0.52646 -0.51595 -0.47778 -0.47403 Alpha occ. eigenvalues -- -0.46750 -0.43471 -0.41219 -0.39718 -0.38299 Alpha occ. eigenvalues -- -0.37403 -0.36226 -0.32701 -0.30125 -0.26681 Alpha occ. eigenvalues -- -0.25489 -0.24098 Alpha virt. eigenvalues -- 0.01793 0.05971 0.09365 0.11906 0.12435 Alpha virt. eigenvalues -- 0.13748 0.15580 0.17386 0.17995 0.18417 Alpha virt. eigenvalues -- 0.21226 0.22582 0.23709 0.27754 0.31047 Alpha virt. eigenvalues -- 0.36145 0.41949 0.53509 0.54826 0.56143 Alpha virt. eigenvalues -- 0.57319 0.58436 0.59801 0.62301 0.65129 Alpha virt. eigenvalues -- 0.65807 0.67630 0.72181 0.74533 0.77795 Alpha virt. eigenvalues -- 0.80236 0.82365 0.82978 0.84684 0.87965 Alpha virt. eigenvalues -- 0.88765 0.90270 0.91267 0.91454 0.93854 Alpha virt. eigenvalues -- 0.94285 0.96899 0.97602 1.00372 1.01557 Alpha virt. eigenvalues -- 1.02713 1.05745 1.07979 1.13112 1.15105 Alpha virt. eigenvalues -- 1.21532 1.27312 1.33184 1.37087 1.40863 Alpha virt. eigenvalues -- 1.42021 1.48898 1.53635 1.60605 1.61994 Alpha virt. eigenvalues -- 1.65789 1.67547 1.70305 1.75252 1.79403 Alpha virt. eigenvalues -- 1.80240 1.83818 1.85852 1.88763 1.90027 Alpha virt. eigenvalues -- 1.94046 1.94716 1.99993 2.03648 2.08143 Alpha virt. eigenvalues -- 2.12208 2.12966 2.16522 2.18647 2.21503 Alpha virt. eigenvalues -- 2.23634 2.26156 2.34641 2.37435 2.43148 Alpha virt. eigenvalues -- 2.45546 2.48658 2.56020 2.61124 2.65396 Alpha virt. eigenvalues -- 2.68110 2.68584 2.77834 2.85510 2.90504 Alpha virt. eigenvalues -- 2.97407 3.08167 3.20580 3.74658 3.80520 Alpha virt. eigenvalues -- 3.95322 4.19776 4.24165 4.32640 4.48562 Alpha virt. eigenvalues -- 4.68422 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.454835 2 C 0.142210 3 C -0.075578 4 C 0.537183 5 O -0.519828 6 O -0.631084 7 N -0.708729 8 O -0.468625 9 H 0.128007 10 H 0.139693 11 H 0.181337 12 H 0.116915 13 H 0.176860 14 H 0.393607 15 H 0.317930 16 H 0.313529 17 H 0.411408 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005798 2 C 0.259125 3 C 0.101282 4 C 0.537183 5 O -0.519828 6 O -0.237477 7 N -0.077270 8 O -0.057217 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): = 1017.7761 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3141 Y= -2.5112 Z= -0.6991 Tot= 2.9192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.136712453 RMS 0.022931711 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 0.00728 0.01314 0.01358 Eigenvalues --- 0.01973 0.03857 0.03966 0.04154 0.04652 Eigenvalues --- 0.04661 0.05176 0.05425 0.05535 0.06986 Eigenvalues --- 0.07619 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17422 0.17955 Eigenvalues --- 0.19049 0.20011 0.24999 0.25000 0.26892 Eigenvalues --- 0.27918 0.34310 0.34355 0.34597 0.34617 Eigenvalues --- 0.34619 0.35403 0.37571 0.41194 0.43977 Eigenvalues --- 0.44005 0.51398 0.76842 0.91887 0.93889 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=1.230D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.345D-01. Angle between NR and scaled steps= 63.65 degrees. Angle between quadratic step and forces= 27.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04653567 RMS(Int)= 0.00147980 Iteration 2 RMS(Cart)= 0.00225198 RMS(Int)= 0.00014845 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00014839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92319 -0.00862 0.00000 -0.02083 -0.02083 2.90235 R2 2.06334 0.00329 0.00000 0.00685 0.00685 2.07019 R3 2.06298 0.00341 0.00000 0.00710 0.00710 2.07007 R4 2.06300 0.00071 0.00000 0.00148 0.00148 2.06448 R5 2.94626 -0.01538 0.00000 -0.03813 -0.03813 2.90813 R6 2.69963 0.00435 0.00000 0.00797 0.00797 2.70759 R7 2.06810 0.00537 0.00000 0.01123 0.01123 2.07933 R8 2.74994 0.04515 0.00000 0.08848 0.08848 2.83842 R9 2.78325 0.00171 0.00000 0.00351 0.00351 2.78676 R10 2.06735 0.00146 0.00000 0.00305 0.00305 2.07040 R11 2.31191 0.02556 0.00000 0.02381 0.02381 2.33572 R12 2.32075 0.13671 0.00000 0.12978 0.12978 2.45053 R13 1.85180 -0.01082 0.00000 -0.01668 -0.01668 1.83512 R14 1.93182 -0.00325 0.00000 -0.00566 -0.00566 1.92615 R15 1.93149 -0.00210 0.00000 -0.00366 -0.00366 1.92783 R16 1.66364 0.11628 0.00000 0.12878 0.12878 1.79242 A1 1.92493 -0.00258 0.00000 -0.00873 -0.00874 1.91619 A2 1.93350 0.00243 0.00000 0.00809 0.00811 1.94162 A3 1.93986 -0.00271 0.00000 -0.00906 -0.00907 1.93079 A4 1.88564 -0.00009 0.00000 -0.00056 -0.00054 1.88509 A5 1.88389 0.00294 0.00000 0.01027 0.01024 1.89412 A6 1.89437 0.00012 0.00000 0.00039 0.00041 1.89478 A7 2.00568 -0.00594 0.00000 -0.02185 -0.02172 1.98395 A8 1.90123 0.00974 0.00000 0.02954 0.02887 1.93011 A9 1.86937 0.00145 0.00000 0.01041 0.01001 1.87938 A10 1.91968 -0.00876 0.00000 -0.03309 -0.03286 1.88682 A11 1.89200 0.00138 0.00000 -0.00042 -0.00023 1.89177 A12 1.87069 0.00293 0.00000 0.01925 0.01880 1.88949 A13 2.02369 -0.00141 0.00000 -0.00426 -0.00427 2.01942 A14 1.91249 -0.00248 0.00000 -0.00628 -0.00627 1.90622 A15 1.87912 0.00069 0.00000 -0.00034 -0.00037 1.87875 A16 1.91590 0.00475 0.00000 0.01664 0.01665 1.93255 A17 1.86259 -0.00175 0.00000 -0.00759 -0.00763 1.85496 A18 1.86247 0.00025 0.00000 0.00188 0.00189 1.86437 A19 2.10347 -0.01057 0.00000 -0.02747 -0.02747 2.07599 A20 2.14789 -0.03432 0.00000 -0.08925 -0.08925 2.05864 A21 2.03178 0.04489 0.00000 0.11676 0.11676 2.14853 A22 1.84493 0.00473 0.00000 0.01606 0.01606 1.86098 A23 1.89097 -0.00204 0.00000 -0.00744 -0.00742 1.88354 A24 1.88047 0.00331 0.00000 0.01070 0.01072 1.89119 A25 1.87604 -0.00137 0.00000 -0.00583 -0.00580 1.87023 A26 2.12069 -0.03479 0.00000 -0.11811 -0.11811 2.00257 D1 -3.10506 -0.00232 0.00000 -0.00945 -0.00954 -3.11461 D2 1.01555 0.00586 0.00000 0.02673 0.02698 1.04253 D3 -1.00234 -0.00327 0.00000 -0.01626 -0.01638 -1.01872 D4 -1.01824 -0.00254 0.00000 -0.01061 -0.01072 -1.02895 D5 3.10238 0.00564 0.00000 0.02558 0.02581 3.12819 D6 1.08449 -0.00349 0.00000 -0.01742 -0.01755 1.06694 D7 1.08939 -0.00256 0.00000 -0.01073 -0.01086 1.07854 D8 -1.07318 0.00561 0.00000 0.02545 0.02567 -1.04751 D9 -3.09107 -0.00351 0.00000 -0.01755 -0.01769 -3.10876 D10 3.07238 -0.00366 0.00000 -0.01427 -0.01447 3.05791 D11 -1.03061 -0.00039 0.00000 -0.00030 -0.00051 -1.03112 D12 0.98864 -0.00102 0.00000 -0.00155 -0.00175 0.98690 D13 -1.05804 -0.00208 0.00000 -0.01753 -0.01733 -1.07537 D14 1.12216 0.00118 0.00000 -0.00357 -0.00337 1.11879 D15 3.14141 0.00055 0.00000 -0.00482 -0.00461 3.13680 D16 0.98214 -0.00266 0.00000 -0.01310 -0.01310 0.96904 D17 -3.12084 0.00061 0.00000 0.00087 0.00086 -3.11998 D18 -1.10159 -0.00002 0.00000 -0.00038 -0.00038 -1.10197 D19 -1.06635 -0.00461 0.00000 -0.01989 -0.02027 -1.08662 D20 3.00413 0.00217 0.00000 0.01012 0.01019 3.01432 D21 0.95069 0.00358 0.00000 0.01745 0.01775 0.96844 D22 -3.10781 -0.00104 0.00000 -0.00500 -0.00498 -3.11278 D23 0.02272 -0.00022 0.00000 0.00003 -0.00002 0.02270 D24 0.99693 -0.00058 0.00000 -0.00721 -0.00719 0.98975 D25 -2.15573 0.00023 0.00000 -0.00218 -0.00223 -2.15796 D26 -1.01508 -0.00232 0.00000 -0.01368 -0.01361 -1.02870 D27 2.11544 -0.00150 0.00000 -0.00865 -0.00866 2.10679 D28 3.11126 0.00111 0.00000 0.00595 0.00596 3.11721 D29 -1.14718 0.00019 0.00000 0.00088 0.00087 -1.14631 D30 -0.93064 0.00096 0.00000 0.00808 0.00807 -0.92257 D31 1.09410 0.00005 0.00000 0.00301 0.00299 1.09709 D32 1.08145 0.00143 0.00000 0.00853 0.00856 1.09001 D33 3.10619 0.00051 0.00000 0.00346 0.00347 3.10967 D34 -3.13685 -0.00055 0.00000 -0.00381 -0.00392 -3.14077 D35 -0.00590 -0.00007 0.00000 0.00024 0.00034 -0.00556 Item Value Threshold Converged? Maximum Force 0.136712 0.002500 NO RMS Force 0.022932 0.001667 NO Maximum Displacement 0.198262 0.010000 NO RMS Displacement 0.046065 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535859 0.000000 3 C 2.573921 1.538916 0.000000 4 C 3.934954 2.574777 1.502028 0.000000 5 O 4.931132 3.708250 2.362379 1.236008 0.000000 6 O 2.441174 1.432795 2.406597 2.980043 4.133385 7 N 2.979840 2.457035 1.474692 2.449220 2.882733 8 O 4.314325 2.787925 2.400758 1.296766 2.227105 9 H 1.095498 2.167552 3.511047 4.733280 5.824084 10 H 1.095436 2.185910 2.837381 4.223959 5.088244 11 H 1.092477 2.175892 2.848533 4.274986 5.151407 12 H 2.143854 1.100337 2.155797 2.785869 3.950029 13 H 2.763670 2.142600 1.095606 2.092646 2.626340 14 H 2.598698 1.947351 3.239886 3.819605 5.015308 15 H 3.900186 3.337124 2.034348 2.578906 2.539196 16 H 3.346852 2.681773 2.040357 2.662253 3.171187 17 H 5.262292 3.736055 3.246178 1.900196 2.375106 6 7 8 9 10 6 O 0.000000 7 N 2.869882 0.000000 8 O 2.815117 3.448368 0.000000 9 H 2.697910 3.976808 4.867940 0.000000 10 H 3.393713 3.355404 4.749663 1.772591 0.000000 11 H 2.711473 2.674697 4.806048 1.775986 1.776354 12 H 2.061939 3.400075 2.679713 2.459655 2.499442 13 H 3.339701 2.076085 3.080675 3.755359 2.581337 14 H 0.971102 3.768350 3.458691 2.439135 3.589758 15 H 3.785258 1.019276 3.757965 4.936874 4.106997 16 H 2.543827 1.020163 3.398914 4.184756 3.976763 17 H 3.667209 4.192161 0.948509 5.800942 5.671680 11 12 13 14 15 11 H 0.000000 12 H 3.061308 0.000000 13 H 3.142662 2.472925 0.000000 14 H 2.991046 2.254036 4.056163 0.000000 15 H 3.598242 4.161498 2.352035 4.717193 0.000000 16 H 2.954004 3.670784 2.920963 3.458249 1.641072 17 H 5.739756 3.563715 3.845515 4.267913 4.345145 16 17 16 H 0.000000 17 H 4.088897 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 6 0 2.474752 0.336650 -0.584304 2 6 0 1.136909 -0.378103 -0.343129 3 6 0 -0.075134 0.569935 -0.322143 4 6 0 -1.418015 -0.092059 -0.201638 5 8 0 -2.434495 0.611086 -0.210083 6 8 0 1.164380 -1.093289 0.898103 7 7 0 0.110511 1.571642 0.744081 8 8 0 -1.451683 -1.384403 -0.100071 9 1 0 3.287334 -0.397464 -0.614382 10 1 0 2.470354 0.876201 -1.537638 11 1 0 2.680373 1.049362 0.217737 12 1 0 0.994967 -1.105070 -1.156831 13 1 0 -0.086032 1.116094 -1.271850 14 1 0 1.861566 -1.764372 0.816745 15 1 0 -0.690314 2.201915 0.725124 16 1 0 0.093537 1.090462 1.643475 17 1 0 -2.322051 -1.754302 -0.027251 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3118797 1.5033202 1.2264734 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.6031398848 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) = -438.250063163 A.U. after 13 cycles Convg = 0.4303D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037461048 RMS 0.006776817 Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00728 0.01314 0.01357 Eigenvalues --- 0.02055 0.03966 0.04046 0.04135 0.04660 Eigenvalues --- 0.04718 0.05231 0.05438 0.05589 0.06919 Eigenvalues --- 0.07455 0.15332 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.17136 0.17970 Eigenvalues --- 0.19149 0.19924 0.24723 0.26738 0.27849 Eigenvalues --- 0.29140 0.34322 0.34355 0.34595 0.34617 Eigenvalues --- 0.34629 0.35387 0.36626 0.41217 0.43984 Eigenvalues --- 0.44004 0.51394 0.69892 0.85077 1.00303 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: 1.33226 -0.33226 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.250 Iteration 1 RMS(Cart)= 0.09673235 RMS(Int)= 0.00261207 Iteration 2 RMS(Cart)= 0.00415508 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00002886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90235 -0.00331 -0.00173 -0.00210 -0.00383 2.89852 R2 2.07019 0.00116 0.00057 0.00056 0.00113 2.07132 R3 2.07007 0.00065 0.00059 0.00005 0.00064 2.07071 R4 2.06448 -0.00003 0.00012 -0.00015 -0.00003 2.06446 R5 2.90813 -0.00336 -0.00317 -0.00072 -0.00389 2.90424 R6 2.70759 0.00011 0.00066 -0.00052 0.00014 2.70773 R7 2.07933 0.00133 0.00093 0.00038 0.00131 2.08065 R8 2.83842 0.01834 0.00736 0.00931 0.01668 2.85510 R9 2.78676 -0.00168 0.00029 -0.00187 -0.00158 2.78519 R10 2.07040 0.00056 0.00025 0.00030 0.00055 2.07095 R11 2.33572 -0.02034 0.00198 -0.00868 -0.00670 2.32902 R12 2.45053 0.03746 0.01080 0.00566 0.01646 2.46700 R13 1.83512 -0.00245 -0.00139 -0.00041 -0.00180 1.83332 R14 1.92615 -0.00041 -0.00047 0.00011 -0.00036 1.92579 R15 1.92783 -0.00061 -0.00030 -0.00019 -0.00050 1.92733 R16 1.79242 0.02536 0.01072 0.00283 0.01355 1.80597 A1 1.91619 -0.00008 -0.00073 0.00121 0.00048 1.91668 A2 1.94162 0.00028 0.00068 -0.00105 -0.00037 1.94125 A3 1.93079 -0.00099 -0.00075 -0.00066 -0.00141 1.92938 A4 1.88509 -0.00035 -0.00005 -0.00131 -0.00135 1.88374 A5 1.89412 0.00099 0.00085 0.00215 0.00300 1.89713 A6 1.89478 0.00018 0.00003 -0.00030 -0.00027 1.89451 A7 1.98395 -0.00221 -0.00181 -0.00589 -0.00773 1.97622 A8 1.93011 0.00220 0.00240 -0.00243 -0.00020 1.92990 A9 1.87938 0.00113 0.00083 0.00570 0.00648 1.88586 A10 1.88682 -0.00319 -0.00273 -0.00739 -0.01014 1.87668 A11 1.89177 0.00012 -0.00002 -0.00026 -0.00022 1.89155 A12 1.88949 0.00217 0.00156 0.01134 0.01285 1.90234 A13 2.01942 0.00122 -0.00036 0.00411 0.00374 2.02317 A14 1.90622 -0.00045 -0.00052 0.00325 0.00271 1.90893 A15 1.87875 0.00033 -0.00003 0.00048 0.00045 1.87920 A16 1.93255 0.00060 0.00139 0.00131 0.00267 1.93523 A17 1.85496 -0.00221 -0.00063 -0.01012 -0.01075 1.84421 A18 1.86437 0.00041 0.00016 0.00026 0.00042 1.86479 A19 2.07599 0.00773 -0.00229 0.01289 0.01061 2.08660 A20 2.05864 -0.00643 -0.00743 -0.00022 -0.00765 2.05100 A21 2.14853 -0.00130 0.00972 -0.01268 -0.00297 2.14556 A22 1.86098 0.00274 0.00134 0.00381 0.00515 1.86613 A23 1.88354 0.00025 -0.00062 0.00105 0.00044 1.88398 A24 1.89119 0.00042 0.00089 -0.00074 0.00015 1.89134 A25 1.87023 -0.00065 -0.00048 -0.00144 -0.00192 1.86832 A26 2.00257 -0.02178 -0.00983 -0.03136 -0.04119 1.96138 D1 -3.11461 -0.00102 -0.00079 -0.01464 -0.01544 -3.13004 D2 1.04253 0.00307 0.00225 0.00103 0.00330 1.04583 D3 -1.01872 -0.00146 -0.00136 -0.01469 -0.01607 -1.03479 D4 -1.02895 -0.00132 -0.00089 -0.01614 -0.01704 -1.04599 D5 3.12819 0.00277 0.00215 -0.00047 0.00170 3.12989 D6 1.06694 -0.00176 -0.00146 -0.01619 -0.01767 1.04926 D7 1.07854 -0.00158 -0.00090 -0.01767 -0.01858 1.05996 D8 -1.04751 0.00251 0.00214 -0.00201 0.00016 -1.04735 D9 -3.10876 -0.00202 -0.00147 -0.01772 -0.01922 -3.12797 D10 3.05791 -0.00183 -0.00120 -0.13659 -0.13784 2.92007 D11 -1.03112 -0.00045 -0.00004 -0.12888 -0.12897 -1.16008 D12 0.98690 -0.00002 -0.00015 -0.12662 -0.12681 0.86009 D13 -1.07537 -0.00285 -0.00144 -0.14915 -0.15055 -1.22592 D14 1.11879 -0.00147 -0.00028 -0.14145 -0.14168 0.97711 D15 3.13680 -0.00104 -0.00038 -0.13918 -0.13952 2.99728 D16 0.96904 -0.00194 -0.00109 -0.13988 -0.14098 0.82807 D17 -3.11998 -0.00056 0.00007 -0.13217 -0.13210 3.03110 D18 -1.10197 -0.00013 -0.00003 -0.12991 -0.12994 -1.23191 D19 -1.08662 -0.00207 -0.00169 -0.00078 -0.00251 -1.08913 D20 3.01432 0.00144 0.00085 0.01332 0.01415 3.02848 D21 0.96844 0.00185 0.00148 0.01152 0.01306 0.98150 D22 -3.11278 -0.00078 -0.00041 -0.01869 -0.01909 -3.13188 D23 0.02270 -0.00074 -0.00000 -0.02070 -0.02070 0.00200 D24 0.98975 -0.00165 -0.00060 -0.02753 -0.02813 0.96162 D25 -2.15796 -0.00161 -0.00019 -0.02954 -0.02974 -2.18769 D26 -1.02870 -0.00121 -0.00113 -0.02284 -0.02396 -1.05266 D27 2.10679 -0.00117 -0.00072 -0.02485 -0.02557 2.08121 D28 3.11721 0.00039 0.00050 0.01889 0.01939 3.13660 D29 -1.14631 -0.00003 0.00007 0.01738 0.01745 -1.12886 D30 -0.92257 0.00208 0.00067 0.02772 0.02839 -0.89418 D31 1.09709 0.00166 0.00025 0.02620 0.02645 1.12354 D32 1.09001 0.00001 0.00071 0.01653 0.01725 1.10726 D33 3.10967 -0.00041 0.00029 0.01502 0.01531 3.12497 D34 -3.14077 -0.00012 -0.00033 0.00091 0.00057 -3.14020 D35 -0.00556 -0.00004 0.00003 -0.00109 -0.00105 -0.00661 Item Value Threshold Converged? Maximum Force 0.037461 0.002500 NO RMS Force 0.006777 0.001667 NO Maximum Displacement 0.301557 0.010000 NO RMS Displacement 0.096648 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533832 0.000000 3 C 2.563989 1.536857 0.000000 4 C 3.927167 2.583497 1.510853 0.000000 5 O 4.924993 3.716286 2.374556 1.232464 0.000000 6 O 2.439371 1.432870 2.396102 3.060765 4.185761 7 N 3.045605 2.457026 1.473857 2.458100 2.889154 8 O 4.301452 2.794714 2.410242 1.305478 2.229937 9 H 1.096096 2.166568 3.504046 4.732019 5.822882 10 H 1.095772 2.184106 2.833210 4.175530 5.052862 11 H 1.092463 2.173072 2.827677 4.292673 5.160565 12 H 2.147450 1.101030 2.154342 2.737096 3.918602 13 H 2.698092 2.141354 1.095898 2.092329 2.640622 14 H 2.602014 1.950261 3.233592 3.885449 5.060194 15 H 3.952193 3.336521 2.033785 2.574977 2.535195 16 H 3.436929 2.674266 2.039539 2.682145 3.185254 17 H 5.253988 3.750359 3.247889 1.888810 2.344207 6 7 8 9 10 6 O 0.000000 7 N 2.777178 0.000000 8 O 2.976312 3.470909 0.000000 9 H 2.698074 4.019030 4.861180 0.000000 10 H 3.392347 3.470841 4.664662 1.772477 0.000000 11 H 2.708198 2.740537 4.849596 1.778377 1.776443 12 H 2.071819 3.397580 2.570875 2.470606 2.496891 13 H 3.328011 2.075894 3.074912 3.712395 2.520542 14 H 0.970152 3.691235 3.589718 2.444735 3.593932 15 H 3.706357 1.019086 3.767885 4.972384 4.208713 16 H 2.434574 1.019901 3.437859 4.243151 4.099126 17 H 3.845234 4.201575 0.955677 5.805450 5.579923 11 12 13 14 15 11 H 0.000000 12 H 3.063386 0.000000 13 H 3.026541 2.523927 0.000000 14 H 2.992384 2.274023 4.055383 0.000000 15 H 3.643850 4.158673 2.358691 4.648708 0.000000 16 H 3.092990 3.629659 2.920812 3.358917 1.639547 17 H 5.789429 3.470904 3.829815 4.428031 4.333621 16 17 16 H 0.000000 17 H 4.120409 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 6 0 2.444783 0.277123 -0.717427 2 6 0 1.134567 -0.402487 -0.300173 3 6 0 -0.072448 0.548769 -0.312712 4 6 0 -1.430074 -0.105533 -0.205865 5 8 0 -2.444757 0.593889 -0.219826 6 8 0 1.245776 -0.941044 1.022970 7 7 0 0.101040 1.572586 0.733211 8 8 0 -1.466472 -1.407023 -0.110614 9 1 0 3.263291 -0.451697 -0.700334 10 1 0 2.375390 0.682721 -1.733002 11 1 0 2.688200 1.093233 -0.033185 12 1 0 0.936479 -1.223971 -1.006002 13 1 0 -0.072004 1.074089 -1.274497 14 1 0 1.942176 -1.615928 0.995529 15 1 0 -0.706981 2.192826 0.702535 16 1 0 0.088002 1.109288 1.641717 17 1 0 -2.359176 -1.742476 -0.048411 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2934812 1.4637755 1.2330150 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.5281153178 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) = -438.253481294 A.U. after 12 cycles Convg = 0.5033D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031627754 RMS 0.005450147 Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.54D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00585 0.00706 0.01316 0.01337 Eigenvalues --- 0.02058 0.03966 0.04070 0.04162 0.04659 Eigenvalues --- 0.05030 0.05235 0.05451 0.05590 0.06916 Eigenvalues --- 0.07272 0.12102 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16064 0.17017 0.18516 Eigenvalues --- 0.19535 0.19825 0.23691 0.26738 0.27884 Eigenvalues --- 0.29144 0.34275 0.34355 0.34536 0.34614 Eigenvalues --- 0.34625 0.34814 0.36226 0.41255 0.43984 Eigenvalues --- 0.44002 0.51333 0.60254 0.83809 1.00759 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: 1.54121 -0.20407 -0.33714 Cosine: 0.952 > 0.840 Length: 0.726 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.07145613 RMS(Int)= 0.00417671 Iteration 2 RMS(Cart)= 0.00412491 RMS(Int)= 0.00034963 Iteration 3 RMS(Cart)= 0.00002132 RMS(Int)= 0.00034914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034914 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89852 -0.00222 -0.00910 -0.00455 -0.01365 2.88488 R2 2.07132 0.00073 0.00292 0.00095 0.00387 2.07519 R3 2.07071 0.00051 0.00274 -0.00012 0.00261 2.07332 R4 2.06446 0.00032 0.00048 0.00084 0.00133 2.06578 R5 2.90424 -0.00280 -0.01496 -0.00173 -0.01669 2.88755 R6 2.70773 -0.00057 0.00276 -0.00447 -0.00171 2.70602 R7 2.08065 0.00017 0.00450 -0.00281 0.00168 2.08233 R8 2.85510 0.01249 0.03886 0.02180 0.06065 2.91575 R9 2.78519 -0.00253 0.00033 -0.01171 -0.01138 2.77381 R10 2.07095 0.00075 0.00133 0.00224 0.00356 2.07451 R11 2.32902 -0.01800 0.00440 -0.03494 -0.03053 2.29849 R12 2.46700 0.03163 0.05266 0.01778 0.07045 2.53744 R13 1.83332 -0.00154 -0.00660 0.00036 -0.00624 1.82708 R14 1.92579 -0.00019 -0.00210 0.00108 -0.00102 1.92477 R15 1.92733 -0.00075 -0.00150 -0.00139 -0.00289 1.92445 R16 1.80597 0.01860 0.05075 0.00185 0.05260 1.85856 A1 1.91668 0.00052 -0.00268 0.00921 0.00654 1.92321 A2 1.94125 0.00020 0.00253 -0.00332 -0.00078 1.94046 A3 1.92938 -0.00119 -0.00382 -0.00594 -0.00977 1.91961 A4 1.88374 -0.00052 -0.00091 -0.00630 -0.00720 1.87654 A5 1.89713 0.00056 0.00508 0.00334 0.00843 1.90555 A6 1.89451 0.00046 -0.00001 0.00308 0.00306 1.89757 A7 1.97622 -0.00172 -0.01151 -0.01265 -0.02429 1.95193 A8 1.92990 0.00303 0.00962 0.00503 0.01256 1.94247 A9 1.88586 0.00103 0.00688 0.02803 0.03433 1.92019 A10 1.87668 -0.00336 -0.01657 -0.03098 -0.04761 1.82907 A11 1.89155 0.00040 -0.00020 0.00033 0.00078 1.89233 A12 1.90234 0.00066 0.01329 0.01091 0.02325 1.92559 A13 2.02317 -0.00154 0.00059 -0.00907 -0.00862 2.01454 A14 1.90893 0.00031 -0.00065 0.00992 0.00921 1.91814 A15 1.87920 0.00090 0.00012 0.01106 0.01102 1.89022 A16 1.93523 0.00146 0.00706 0.00597 0.01308 1.94830 A17 1.84421 -0.00069 -0.00839 -0.01599 -0.02435 1.81986 A18 1.86479 -0.00044 0.00087 -0.00228 -0.00140 1.86338 A19 2.08660 0.00752 -0.00352 0.05530 0.05170 2.13830 A20 2.05100 -0.00700 -0.03423 -0.00807 -0.04238 2.00862 A21 2.14556 -0.00052 0.03776 -0.04707 -0.00939 2.13617 A22 1.86613 0.00220 0.00820 0.01327 0.02147 1.88760 A23 1.88398 0.00007 -0.00227 0.00516 0.00289 1.88687 A24 1.89134 0.00009 0.00370 -0.00304 0.00066 1.89200 A25 1.86832 -0.00003 -0.00299 0.00449 0.00150 1.86981 A26 1.96138 -0.01589 -0.06211 -0.09525 -0.15737 1.80402 D1 -3.13004 -0.00114 -0.01157 -0.09325 -0.10492 3.04823 D2 1.04583 0.00220 0.01088 -0.04818 -0.03687 1.00897 D3 -1.03479 -0.00101 -0.01422 -0.08156 -0.09611 -1.13090 D4 -1.04599 -0.00132 -0.01283 -0.09722 -0.11015 -1.15614 D5 3.12989 0.00201 0.00962 -0.05214 -0.04210 3.08779 D6 1.04926 -0.00119 -0.01548 -0.08552 -0.10134 0.94792 D7 1.05996 -0.00141 -0.01372 -0.09954 -0.11334 0.94662 D8 -1.04735 0.00193 0.00874 -0.05446 -0.04529 -1.09264 D9 -3.12797 -0.00128 -0.01636 -0.08784 -0.10453 3.05068 D10 2.92007 -0.00064 -0.07948 0.11762 0.03761 2.95768 D11 -1.16008 0.00040 -0.06997 0.12712 0.05657 -1.10351 D12 0.86009 0.00054 -0.06922 0.13563 0.06595 0.92604 D13 -1.22592 -0.00031 -0.08732 0.09382 0.00701 -1.21891 D14 0.97711 0.00073 -0.07781 0.10332 0.02597 1.00309 D15 2.99728 0.00087 -0.07706 0.11183 0.03535 3.03264 D16 0.82807 -0.00113 -0.08071 0.09012 0.00940 0.83746 D17 3.03110 -0.00009 -0.07120 0.09962 0.02836 3.05946 D18 -1.23191 0.00005 -0.07045 0.10813 0.03774 -1.19417 D19 -1.08913 -0.00175 -0.00819 -0.00678 -0.01534 -1.10446 D20 3.02848 0.00071 0.01110 0.02641 0.03740 3.06587 D21 0.98150 0.00173 0.01305 0.03725 0.05078 1.03229 D22 -3.13188 -0.00082 -0.01201 -0.08085 -0.09305 3.05826 D23 0.00200 -0.00039 -0.01121 -0.05960 -0.07081 -0.06882 D24 0.96162 -0.00127 -0.01765 -0.09232 -0.11011 0.85150 D25 -2.18769 -0.00083 -0.01685 -0.07107 -0.08787 -2.27557 D26 -1.05266 -0.00109 -0.01756 -0.08368 -0.10119 -1.15385 D27 2.08121 -0.00066 -0.01676 -0.06243 -0.07895 2.00226 D28 3.13660 0.00113 0.01250 0.09831 0.11073 -3.03585 D29 -1.12886 0.00118 0.00974 0.10470 0.11435 -1.01451 D30 -0.89418 0.00047 0.01809 0.09864 0.11678 -0.77740 D31 1.12354 0.00051 0.01532 0.10503 0.12040 1.24394 D32 1.10726 0.00015 0.01222 0.08145 0.09371 1.20097 D33 3.12497 0.00020 0.00945 0.08785 0.09733 -3.06088 D34 -3.14020 -0.00031 -0.00102 -0.01163 -0.01235 3.13063 D35 -0.00661 0.00018 -0.00045 0.01089 0.01015 0.00354 Item Value Threshold Converged? Maximum Force 0.031628 0.002500 NO RMS Force 0.005450 0.001667 NO Maximum Displacement 0.245920 0.010000 NO RMS Displacement 0.072173 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526610 0.000000 3 C 2.529981 1.528025 0.000000 4 C 3.929507 2.596143 1.542949 0.000000 5 O 4.944777 3.730381 2.424383 1.216306 0.000000 6 O 2.443131 1.431966 2.345869 3.010453 4.092981 7 N 2.981229 2.452828 1.467837 2.490955 2.926632 8 O 4.274677 2.774540 2.437306 1.342758 2.243284 9 H 1.098144 2.166509 3.479352 4.749950 5.846702 10 H 1.097156 2.178212 2.845399 4.216167 5.147497 11 H 1.093165 2.160165 2.730951 4.234524 5.101758 12 H 2.167138 1.101920 2.147860 2.743989 3.932431 13 H 2.697344 2.143244 1.097783 2.102584 2.718057 14 H 2.631577 1.961620 3.200380 3.852365 4.981684 15 H 3.923970 3.328500 2.030130 2.559795 2.537207 16 H 3.284056 2.620225 2.033586 2.767945 3.263952 17 H 5.244534 3.749523 3.238783 1.838670 2.222784 6 7 8 9 10 6 O 0.000000 7 N 2.737735 0.000000 8 O 2.937311 3.539874 0.000000 9 H 2.694668 3.935214 4.850188 0.000000 10 H 3.394286 3.465202 4.641631 1.770590 0.000000 11 H 2.726148 2.600695 4.803214 1.785977 1.780091 12 H 2.088321 3.393948 2.513211 2.537095 2.484715 13 H 3.298897 2.071040 3.061191 3.732584 2.568271 14 H 0.966850 3.643255 3.549048 2.470675 3.612294 15 H 3.620059 1.018544 3.795208 4.919468 4.264540 16 H 2.334326 1.018373 3.570652 4.048412 4.013400 17 H 3.822399 4.212707 0.983509 5.833501 5.575193 11 12 13 14 15 11 H 0.000000 12 H 3.071260 0.000000 13 H 2.952810 2.512079 0.000000 14 H 3.045029 2.327099 4.052173 0.000000 15 H 3.537406 4.148117 2.391853 4.562239 0.000000 16 H 2.869992 3.600183 2.915221 3.224931 1.638788 17 H 5.735076 3.468389 3.779386 4.425521 4.273288 16 17 16 H 0.000000 17 H 4.217951 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 6 0 2.448290 0.198765 -0.692575 2 6 0 1.125401 -0.449853 -0.292828 3 6 0 -0.033967 0.544066 -0.346207 4 6 0 -1.441675 -0.072096 -0.206952 5 8 0 -2.449312 0.606449 -0.146588 6 8 0 1.157369 -0.901889 1.065542 7 7 0 0.184698 1.619624 0.628424 8 8 0 -1.472154 -1.412817 -0.139594 9 1 0 3.275284 -0.510280 -0.553815 10 1 0 2.441187 0.495235 -1.748892 11 1 0 2.629417 1.086076 -0.080300 12 1 0 0.896621 -1.288451 -0.970058 13 1 0 -0.040745 1.012825 -1.338853 14 1 0 1.834054 -1.588588 1.138622 15 1 0 -0.646579 2.208024 0.642416 16 1 0 0.272565 1.202469 1.553271 17 1 0 -2.430211 -1.613924 -0.044867 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2971373 1.4783265 1.2368756 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.7586940649 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) = -438.257762733 A.U. after 13 cycles Convg = 0.3558D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008144763 RMS 0.001774241 Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.73D-01 RLast= 5.10D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00609 0.00726 0.01212 0.01316 Eigenvalues --- 0.02060 0.03966 0.04097 0.04353 0.04651 Eigenvalues --- 0.05175 0.05205 0.05494 0.05574 0.06968 Eigenvalues --- 0.07405 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16025 0.16427 0.17190 0.18598 Eigenvalues --- 0.19556 0.19896 0.24487 0.27075 0.27876 Eigenvalues --- 0.29070 0.34181 0.34354 0.34604 0.34624 Eigenvalues --- 0.34642 0.34850 0.36768 0.41262 0.43988 Eigenvalues --- 0.44014 0.51475 0.60732 0.83379 1.00193 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: 0.75059 0.55189 -0.24916 -0.05331 Cosine: 0.983 > 0.710 Length: 0.891 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04724864 RMS(Int)= 0.00108319 Iteration 2 RMS(Cart)= 0.00143263 RMS(Int)= 0.00009305 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00009305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009305 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88488 0.00146 0.00113 0.00216 0.00329 2.88817 R2 2.07519 -0.00046 -0.00026 -0.00058 -0.00084 2.07435 R3 2.07332 -0.00039 -0.00008 -0.00056 -0.00064 2.07268 R4 2.06578 -0.00059 -0.00026 -0.00080 -0.00106 2.06472 R5 2.88755 0.00438 0.00095 0.00992 0.01087 2.89842 R6 2.70602 0.00068 0.00089 0.00013 0.00103 2.70705 R7 2.08233 -0.00147 0.00058 -0.00397 -0.00340 2.07893 R8 2.91575 -0.00238 -0.00537 0.00327 -0.00209 2.91366 R9 2.77381 -0.00150 0.00255 -0.00666 -0.00411 2.76970 R10 2.07451 0.00113 -0.00056 0.00335 0.00279 2.07730 R11 2.29849 -0.00310 0.00686 -0.01069 -0.00383 2.29466 R12 2.53744 0.00761 -0.00567 0.01592 0.01025 2.54769 R13 1.82708 0.00193 0.00012 0.00240 0.00252 1.82960 R14 1.92477 0.00035 -0.00016 0.00069 0.00054 1.92531 R15 1.92445 0.00056 0.00038 0.00033 0.00071 1.92516 R16 1.85856 -0.00439 -0.00216 0.00065 -0.00151 1.85706 A1 1.92321 0.00039 -0.00195 0.00429 0.00234 1.92556 A2 1.94046 -0.00040 0.00052 -0.00237 -0.00186 1.93861 A3 1.91961 0.00045 0.00152 -0.00022 0.00131 1.92092 A4 1.87654 -0.00006 0.00136 -0.00258 -0.00122 1.87532 A5 1.90555 -0.00037 -0.00065 -0.00044 -0.00109 1.90446 A6 1.89757 -0.00003 -0.00082 0.00126 0.00044 1.89800 A7 1.95193 0.00053 0.00256 0.00289 0.00538 1.95731 A8 1.94247 -0.00104 -0.00165 0.00463 0.00277 1.94524 A9 1.92019 -0.00028 -0.00607 -0.00042 -0.00654 1.91365 A10 1.82907 0.00193 0.00705 0.00516 0.01217 1.84124 A11 1.89233 -0.00057 -0.00027 -0.00416 -0.00434 1.88799 A12 1.92559 -0.00049 -0.00091 -0.00828 -0.00917 1.91643 A13 2.01454 -0.00144 0.00306 -0.01448 -0.01144 2.00310 A14 1.91814 0.00187 -0.00181 0.00792 0.00604 1.92417 A15 1.89022 -0.00019 -0.00263 0.00522 0.00258 1.89280 A16 1.94830 -0.00089 -0.00156 -0.00318 -0.00476 1.94354 A17 1.81986 0.00072 0.00242 0.00105 0.00348 1.82334 A18 1.86338 -0.00004 0.00058 0.00486 0.00543 1.86882 A19 2.13830 -0.00107 -0.01115 0.01054 -0.00103 2.13727 A20 2.00862 0.00259 0.00350 0.00009 0.00317 2.01179 A21 2.13617 -0.00149 0.00767 -0.01000 -0.00275 2.13343 A22 1.88760 0.00009 -0.00294 0.00463 0.00169 1.88929 A23 1.88687 0.00097 -0.00099 0.00552 0.00454 1.89142 A24 1.89200 -0.00133 0.00045 -0.00647 -0.00601 1.88599 A25 1.86981 0.00015 -0.00126 0.00273 0.00148 1.87129 A26 1.80402 0.00814 0.02049 0.00988 0.03038 1.83439 D1 3.04823 0.00100 0.02099 0.00126 0.02226 3.07048 D2 1.00897 -0.00109 0.01163 -0.01003 0.00160 1.01057 D3 -1.13090 0.00044 0.01824 -0.00237 0.01586 -1.11504 D4 -1.15614 0.00092 0.02175 -0.00068 0.02107 -1.13507 D5 3.08779 -0.00117 0.01239 -0.01198 0.00042 3.08821 D6 0.94792 0.00036 0.01899 -0.00431 0.01468 0.96260 D7 0.94662 0.00092 0.02207 -0.00079 0.02128 0.96789 D8 -1.09264 -0.00117 0.01271 -0.01209 0.00062 -1.09202 D9 3.05068 0.00036 0.01932 -0.00443 0.01488 3.06556 D10 2.95768 -0.00027 -0.05184 0.01119 -0.04070 2.91698 D11 -1.10351 -0.00105 -0.05315 0.00190 -0.05130 -1.15481 D12 0.92604 -0.00018 -0.05490 0.01501 -0.03994 0.88610 D13 -1.21891 -0.00003 -0.04821 0.02156 -0.02659 -1.24551 D14 1.00309 -0.00081 -0.04951 0.01227 -0.03719 0.96590 D15 3.03264 0.00006 -0.05126 0.02538 -0.02584 3.00680 D16 0.83746 0.00013 -0.04568 0.01268 -0.03301 0.80445 D17 3.05946 -0.00065 -0.04698 0.00339 -0.04361 3.01586 D18 -1.19417 0.00022 -0.04874 0.01650 -0.03225 -1.22642 D19 -1.10446 0.00110 0.00199 0.02014 0.02209 -1.08237 D20 3.06587 -0.00016 -0.00450 0.01099 0.00643 3.07230 D21 1.03229 -0.00031 -0.00777 0.01701 0.00934 1.04163 D22 3.05826 0.00004 0.01717 -0.05766 -0.04042 3.01784 D23 -0.06882 -0.00153 0.01140 -0.10563 -0.09423 -0.16305 D24 0.85150 -0.00055 0.01857 -0.05367 -0.03509 0.81641 D25 -2.27557 -0.00212 0.01280 -0.10164 -0.08891 -2.36448 D26 -1.15385 -0.00049 0.01726 -0.05846 -0.04117 -1.19502 D27 2.00226 -0.00207 0.01149 -0.10643 -0.09498 1.90728 D28 -3.03585 0.00061 -0.02143 0.03669 0.01528 -3.02057 D29 -1.01451 0.00061 -0.02320 0.03943 0.01626 -0.99826 D30 -0.77740 -0.00052 -0.02011 0.02123 0.00111 -0.77629 D31 1.24394 -0.00052 -0.02187 0.02397 0.00209 1.24602 D32 1.20097 -0.00012 -0.01770 0.02361 0.00590 1.20686 D33 -3.06088 -0.00013 -0.01946 0.02635 0.00687 -3.05401 D34 3.13063 0.00109 0.00304 0.02943 0.03234 -3.12021 D35 0.00354 -0.00049 -0.00283 -0.01866 -0.02136 -0.01782 Item Value Threshold Converged? Maximum Force 0.008145 0.002500 NO RMS Force 0.001774 0.001667 NO Maximum Displacement 0.203439 0.010000 NO RMS Displacement 0.047310 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528352 0.000000 3 C 2.540796 1.533776 0.000000 4 C 3.927202 2.590617 1.541841 0.000000 5 O 4.948938 3.723550 2.421000 1.214280 0.000000 6 O 2.447343 1.432510 2.361888 3.032574 4.097386 7 N 3.028361 2.461007 1.465661 2.484223 2.904364 8 O 4.258104 2.773474 2.443235 1.348179 2.244666 9 H 1.097698 2.169407 3.490597 4.745422 5.846517 10 H 1.096816 2.178160 2.844798 4.195030 5.140670 11 H 1.092603 2.162225 2.752250 4.254628 5.127202 12 H 2.162547 1.100123 2.148328 2.718049 3.913119 13 H 2.695343 2.151273 1.099258 2.105379 2.733876 14 H 2.628111 1.964198 3.216288 3.872737 4.986748 15 H 3.969488 3.337523 2.031598 2.555349 2.514933 16 H 3.328647 2.616340 2.027749 2.757177 3.231209 17 H 5.232086 3.749525 3.256952 1.863791 2.253373 6 7 8 9 10 6 O 0.000000 7 N 2.740775 0.000000 8 O 3.022880 3.570823 0.000000 9 H 2.702039 3.982938 4.833282 0.000000 10 H 3.396535 3.507178 4.578543 1.769166 0.000000 11 H 2.731446 2.670296 4.825377 1.784464 1.779638 12 H 2.080907 3.394026 2.449113 2.527901 2.482952 13 H 3.312570 2.074293 3.032785 3.730682 2.555720 14 H 0.968184 3.650627 3.626490 2.469703 3.610440 15 H 3.626586 1.018828 3.823516 4.965258 4.305632 16 H 2.325559 1.018748 3.622151 4.096912 4.050439 17 H 3.899265 4.257108 0.982712 5.814581 5.516869 11 12 13 14 15 11 H 0.000000 12 H 3.068185 0.000000 13 H 2.953952 2.528561 0.000000 14 H 3.037044 2.324060 4.065176 0.000000 15 H 3.607601 4.147462 2.401225 4.571720 0.000000 16 H 2.945118 3.580917 2.915116 3.222840 1.640214 17 H 5.767184 3.405387 3.768923 4.492609 4.320907 16 17 16 H 0.000000 17 H 4.280028 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 6 0 2.441680 0.147031 -0.735892 2 6 0 1.123974 -0.455111 -0.249132 3 6 0 -0.040843 0.536504 -0.360349 4 6 0 -1.439723 -0.088005 -0.186001 5 8 0 -2.449631 0.583164 -0.122013 6 8 0 1.191398 -0.812451 1.136453 7 7 0 0.160272 1.660367 0.558698 8 8 0 -1.468783 -1.435559 -0.156984 9 1 0 3.266012 -0.560021 -0.576226 10 1 0 2.401452 0.368281 -1.809407 11 1 0 2.653698 1.072033 -0.194410 12 1 0 0.877998 -1.342327 -0.851306 13 1 0 -0.049650 0.950010 -1.378830 14 1 0 1.876483 -1.488357 1.242245 15 1 0 -0.678558 2.238505 0.547341 16 1 0 0.254898 1.284771 1.500941 17 1 0 -2.418640 -1.669214 -0.062648 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2574176 1.4678003 1.2354887 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.9095905987 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) = -438.258666516 A.U. after 12 cycles Convg = 0.5230D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004849662 RMS 0.000833441 Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.23D-01 DXMaxT set to 6.69D-01 Eigenvalues --- 0.00230 0.00477 0.00679 0.00769 0.01316 Eigenvalues --- 0.02712 0.03959 0.04187 0.04425 0.04655 Eigenvalues --- 0.05183 0.05354 0.05499 0.05559 0.06975 Eigenvalues --- 0.07446 0.15367 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16432 0.17013 0.18614 Eigenvalues --- 0.19662 0.20368 0.24503 0.27142 0.27881 Eigenvalues --- 0.30246 0.34306 0.34421 0.34595 0.34623 Eigenvalues --- 0.34710 0.34997 0.36722 0.41422 0.43999 Eigenvalues --- 0.44015 0.51446 0.65205 0.79407 1.00218 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: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.50488 -0.50488 Cosine: 0.966 > 0.500 Length: 1.035 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07782594 RMS(Int)= 0.00966803 Iteration 2 RMS(Cart)= 0.01263572 RMS(Int)= 0.00015544 Iteration 3 RMS(Cart)= 0.00019348 RMS(Int)= 0.00004893 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88817 0.00027 0.00166 0.00094 0.00260 2.89077 R2 2.07435 -0.00023 -0.00043 -0.00083 -0.00126 2.07309 R3 2.07268 -0.00021 -0.00032 -0.00090 -0.00122 2.07146 R4 2.06472 0.00017 -0.00054 0.00023 -0.00031 2.06442 R5 2.89842 0.00024 0.00549 0.00503 0.01052 2.90894 R6 2.70705 -0.00056 0.00052 -0.00153 -0.00101 2.70604 R7 2.07893 -0.00071 -0.00171 -0.00469 -0.00641 2.07252 R8 2.91366 -0.00164 -0.00106 0.00296 0.00190 2.91556 R9 2.76970 -0.00100 -0.00208 -0.00839 -0.01046 2.75924 R10 2.07730 0.00004 0.00141 0.00238 0.00379 2.08109 R11 2.29466 -0.00075 -0.00193 -0.00798 -0.00991 2.28475 R12 2.54769 0.00294 0.00517 0.02330 0.02847 2.57616 R13 1.82960 0.00045 0.00127 0.00171 0.00299 1.83259 R14 1.92531 -0.00008 0.00027 -0.00024 0.00003 1.92533 R15 1.92516 0.00016 0.00036 0.00063 0.00099 1.92614 R16 1.85706 -0.00485 -0.00076 -0.00153 -0.00229 1.85476 A1 1.92556 0.00002 0.00118 0.00201 0.00318 1.92874 A2 1.93861 -0.00031 -0.00094 -0.00431 -0.00524 1.93337 A3 1.92092 0.00048 0.00066 0.00441 0.00507 1.92598 A4 1.87532 0.00014 -0.00062 -0.00053 -0.00114 1.87418 A5 1.90446 -0.00026 -0.00055 -0.00143 -0.00200 1.90246 A6 1.89800 -0.00008 0.00022 -0.00029 -0.00006 1.89794 A7 1.95731 0.00012 0.00272 -0.00108 0.00159 1.95890 A8 1.94524 -0.00005 0.00140 0.00173 0.00306 1.94830 A9 1.91365 0.00001 -0.00330 0.00222 -0.00107 1.91258 A10 1.84124 -0.00006 0.00614 -0.00166 0.00445 1.84569 A11 1.88799 -0.00001 -0.00219 -0.00238 -0.00455 1.88344 A12 1.91643 -0.00000 -0.00463 0.00093 -0.00368 1.91274 A13 2.00310 -0.00029 -0.00578 -0.00934 -0.01514 1.98796 A14 1.92417 -0.00024 0.00305 0.00344 0.00646 1.93063 A15 1.89280 -0.00012 0.00130 -0.00386 -0.00266 1.89014 A16 1.94354 0.00051 -0.00240 0.00556 0.00318 1.94672 A17 1.82334 0.00003 0.00176 -0.00317 -0.00149 1.82185 A18 1.86882 0.00014 0.00274 0.00791 0.01063 1.87945 A19 2.13727 -0.00010 -0.00052 0.00594 0.00520 2.14247 A20 2.01179 0.00017 0.00160 -0.00351 -0.00213 2.00966 A21 2.13343 -0.00005 -0.00139 -0.00137 -0.00298 2.13044 A22 1.88929 -0.00078 0.00085 -0.00317 -0.00232 1.88697 A23 1.89142 0.00004 0.00229 0.00321 0.00551 1.89693 A24 1.88599 -0.00005 -0.00303 -0.00408 -0.00711 1.87888 A25 1.87129 -0.00001 0.00075 -0.00046 0.00031 1.87160 A26 1.83439 0.00210 0.01534 0.01162 0.02695 1.86135 D1 3.07048 -0.00001 0.01124 0.01420 0.02544 3.09592 D2 1.01057 0.00003 0.00081 0.01585 0.01666 1.02723 D3 -1.11504 0.00006 0.00801 0.01200 0.02002 -1.09502 D4 -1.13507 -0.00002 0.01064 0.01209 0.02273 -1.11234 D5 3.08821 0.00001 0.00021 0.01374 0.01395 3.10216 D6 0.96260 0.00005 0.00741 0.00990 0.01731 0.97991 D7 0.96789 -0.00001 0.01074 0.01184 0.02258 0.99047 D8 -1.09202 0.00003 0.00031 0.01349 0.01380 -1.07822 D9 3.06556 0.00006 0.00751 0.00965 0.01716 3.08272 D10 2.91698 0.00001 -0.02055 0.00868 -0.01187 2.90511 D11 -1.15481 0.00028 -0.02590 0.01168 -0.01424 -1.16905 D12 0.88610 0.00023 -0.02017 0.02089 0.00069 0.88679 D13 -1.24551 -0.00003 -0.01343 0.00910 -0.00428 -1.24979 D14 0.96590 0.00024 -0.01878 0.01210 -0.00666 0.95924 D15 3.00680 0.00020 -0.01304 0.02132 0.00827 3.01508 D16 0.80445 -0.00007 -0.01667 0.00818 -0.00847 0.79598 D17 3.01586 0.00020 -0.02202 0.01118 -0.01085 3.00501 D18 -1.22642 0.00016 -0.01628 0.02039 0.00409 -1.22234 D19 -1.08237 0.00018 0.01115 0.02929 0.04045 -1.04192 D20 3.07230 0.00011 0.00325 0.03066 0.03388 3.10618 D21 1.04163 0.00015 0.00471 0.03389 0.03861 1.08024 D22 3.01784 -0.00147 -0.02040 -0.20362 -0.22402 2.79382 D23 -0.16305 -0.00071 -0.04758 -0.17395 -0.22152 -0.38457 D24 0.81641 -0.00135 -0.01772 -0.20545 -0.22318 0.59323 D25 -2.36448 -0.00058 -0.04489 -0.17578 -0.22069 -2.58517 D26 -1.19502 -0.00176 -0.02078 -0.21557 -0.23634 -1.43136 D27 1.90728 -0.00100 -0.04796 -0.18591 -0.23385 1.67343 D28 -3.02057 0.00006 0.00772 0.03712 0.04487 -2.97570 D29 -0.99826 0.00004 0.00821 0.03611 0.04434 -0.95392 D30 -0.77629 -0.00011 0.00056 0.03180 0.03235 -0.74394 D31 1.24602 -0.00014 0.00105 0.03079 0.03182 1.27785 D32 1.20686 0.00026 0.00298 0.03529 0.03825 1.24511 D33 -3.05401 0.00024 0.00347 0.03428 0.03772 -3.01629 D34 -3.12021 -0.00017 0.01633 -0.00306 0.01326 -3.10695 D35 -0.01782 0.00060 -0.01078 0.02672 0.01594 -0.00188 Item Value Threshold Converged? Maximum Force 0.004850 0.002500 NO RMS Force 0.000833 0.001667 YES Maximum Displacement 0.444754 0.010000 NO RMS Displacement 0.087014 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529729 0.000000 3 C 2.547924 1.539343 0.000000 4 C 3.924784 2.583501 1.542848 0.000000 5 O 4.951720 3.696117 2.420871 1.209035 0.000000 6 O 2.450610 1.431976 2.369981 3.030001 3.995433 7 N 3.047738 2.466661 1.460124 2.483233 2.838653 8 O 4.247387 2.796988 2.454839 1.363245 2.251717 9 H 1.097033 2.172426 3.499159 4.739955 5.833756 10 H 1.096169 2.175118 2.836081 4.179079 5.176063 11 H 1.092442 2.166987 2.773073 4.271445 5.131710 12 H 2.160444 1.096733 2.147309 2.697781 3.904145 13 H 2.701539 2.155633 1.101263 2.106501 2.823827 14 H 2.612840 1.963309 3.225242 3.879929 4.899457 15 H 3.998695 3.342516 2.030571 2.547386 2.445132 16 H 3.314949 2.596522 2.018282 2.766412 3.122570 17 H 5.224107 3.764214 3.278718 1.894310 2.287838 6 7 8 9 10 6 O 0.000000 7 N 2.751102 0.000000 8 O 3.169587 3.644141 0.000000 9 H 2.715844 4.010530 4.830564 0.000000 10 H 3.396095 3.507654 4.494387 1.767369 0.000000 11 H 2.733639 2.709664 4.860891 1.782521 1.778940 12 H 2.075239 3.390926 2.395621 2.521280 2.482829 13 H 3.319910 2.078865 2.944469 3.731923 2.543465 14 H 0.969765 3.655087 3.779864 2.463872 3.600847 15 H 3.622951 1.018843 3.874373 4.997550 4.323017 16 H 2.311475 1.019271 3.768518 4.094433 4.024616 17 H 4.002396 4.330870 0.981499 5.805432 5.450792 11 12 13 14 15 11 H 0.000000 12 H 3.068490 0.000000 13 H 2.979777 2.525119 0.000000 14 H 3.008145 2.331331 4.070473 0.000000 15 H 3.661318 4.142264 2.425558 4.565997 0.000000 16 H 2.943667 3.557613 2.914133 3.201251 1.640834 17 H 5.804243 3.356811 3.718028 4.605140 4.379807 16 17 16 H 0.000000 17 H 4.416268 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 6 0 2.446608 0.022652 -0.732494 2 6 0 1.119045 -0.484724 -0.166619 3 6 0 -0.036829 0.499559 -0.421023 4 6 0 -1.435791 -0.100957 -0.170689 5 8 0 -2.414972 0.580874 0.024443 6 8 0 1.180725 -0.652975 1.254100 7 7 0 0.161006 1.731835 0.336815 8 8 0 -1.501141 -1.461373 -0.229264 9 1 0 3.257839 -0.676764 -0.495424 10 1 0 2.396563 0.108240 -1.824171 11 1 0 2.688158 1.002528 -0.314254 12 1 0 0.859064 -1.439708 -0.639099 13 1 0 -0.038899 0.761346 -1.490716 14 1 0 1.880310 -1.294850 1.451637 15 1 0 -0.687224 2.292834 0.274943 16 1 0 0.283317 1.476286 1.315921 17 1 0 -2.441261 -1.704153 -0.085830 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2060329 1.4656956 1.2376170 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.2203636641 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) = -438.260068234 A.U. after 13 cycles Convg = 0.4005D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007672575 RMS 0.001473038 Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 5.73D-01 DXMaxT set to 9.46D-01 Eigenvalues --- 0.00119 0.00231 0.00697 0.00792 0.01317 Eigenvalues --- 0.03158 0.03963 0.04252 0.04424 0.04694 Eigenvalues --- 0.05229 0.05323 0.05498 0.05543 0.06907 Eigenvalues --- 0.07449 0.15641 0.15997 0.16000 0.16000 Eigenvalues --- 0.16024 0.16088 0.16633 0.17628 0.18559 Eigenvalues --- 0.19734 0.20544 0.24773 0.27179 0.27880 Eigenvalues --- 0.31193 0.34374 0.34555 0.34613 0.34647 Eigenvalues --- 0.34739 0.35595 0.37034 0.41402 0.43997 Eigenvalues --- 0.44043 0.51510 0.71549 0.89865 1.02545 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: 1.82387 -0.23597 -0.52315 -0.10978 0.07651 DIIS coeff's: -0.03148 Cosine: 0.971 > 0.620 Length: 0.911 GDIIS step was calculated using 6 of the last 6 vectors. Maximum step size ( 0.946) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.07584256 RMS(Int)= 0.05007342 Iteration 2 RMS(Cart)= 0.07168410 RMS(Int)= 0.00444617 Iteration 3 RMS(Cart)= 0.00604013 RMS(Int)= 0.00017793 Iteration 4 RMS(Cart)= 0.00003769 RMS(Int)= 0.00017659 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017659 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89077 -0.00066 0.00152 0.00005 0.00157 2.89234 R2 2.07309 0.00029 -0.00062 -0.00009 -0.00071 2.07238 R3 2.07146 0.00016 -0.00057 -0.00057 -0.00114 2.07032 R4 2.06442 0.00033 -0.00041 0.00005 -0.00036 2.06405 R5 2.90894 -0.00257 0.00724 0.00137 0.00861 2.91755 R6 2.70604 -0.00041 -0.00005 -0.00090 -0.00095 2.70509 R7 2.07252 0.00083 -0.00384 -0.00218 -0.00602 2.06651 R8 2.91556 -0.00167 0.00352 -0.00240 0.00112 2.91668 R9 2.75924 -0.00049 -0.00648 -0.00879 -0.01527 2.74396 R10 2.08109 -0.00059 0.00283 0.00150 0.00432 2.08541 R11 2.28475 0.00465 -0.00634 -0.00330 -0.00964 2.27510 R12 2.57616 -0.00767 0.02089 0.01178 0.03267 2.60883 R13 1.83259 -0.00103 0.00173 0.00069 0.00242 1.83501 R14 1.92533 -0.00049 0.00006 -0.00090 -0.00084 1.92449 R15 1.92614 -0.00029 0.00053 0.00036 0.00089 1.92703 R16 1.85476 -0.00504 0.00228 -0.00899 -0.00671 1.84806 A1 1.92874 -0.00040 0.00231 -0.00020 0.00210 1.93084 A2 1.93337 0.00030 -0.00290 -0.00180 -0.00469 1.92867 A3 1.92598 -0.00017 0.00228 0.00254 0.00482 1.93080 A4 1.87418 0.00017 -0.00116 0.00104 -0.00012 1.87407 A5 1.90246 0.00020 -0.00087 -0.00038 -0.00127 1.90119 A6 1.89794 -0.00008 0.00024 -0.00125 -0.00100 1.89694 A7 1.95890 0.00027 0.00143 -0.00004 0.00136 1.96027 A8 1.94830 0.00054 0.00329 -0.00047 0.00270 1.95100 A9 1.91258 -0.00008 -0.00139 0.00205 0.00064 1.91322 A10 1.84569 -0.00137 0.00400 -0.00569 -0.00171 1.84397 A11 1.88344 0.00037 -0.00349 0.00017 -0.00329 1.88015 A12 1.91274 0.00025 -0.00386 0.00391 0.00001 1.91276 A13 1.98796 -0.00003 -0.01121 -0.00910 -0.02038 1.96758 A14 1.93063 -0.00092 0.00511 0.00080 0.00592 1.93656 A15 1.89014 -0.00038 0.00000 -0.01129 -0.01149 1.87864 A16 1.94672 0.00092 0.00060 0.00695 0.00755 1.95427 A17 1.82185 0.00029 -0.00029 0.00370 0.00309 1.82494 A18 1.87945 0.00016 0.00665 0.00952 0.01613 1.89558 A19 2.14247 0.00188 0.00318 0.01028 0.01262 2.15510 A20 2.00966 -0.00316 -0.00285 -0.01098 -0.01464 1.99503 A21 2.13044 0.00127 -0.00049 -0.00102 -0.00230 2.12814 A22 1.88697 -0.00068 0.00042 -0.00461 -0.00419 1.88278 A23 1.89693 -0.00069 0.00399 -0.00094 0.00305 1.89998 A24 1.87888 0.00098 -0.00504 -0.00249 -0.00753 1.87136 A25 1.87160 -0.00049 0.00063 -0.00806 -0.00743 1.86417 A26 1.86135 -0.00359 0.01565 0.00027 0.01592 1.87727 D1 3.09592 -0.00071 0.01545 0.00384 0.01929 3.11521 D2 1.02723 0.00048 0.00725 0.01143 0.01871 1.04594 D3 -1.09502 -0.00013 0.01106 0.00540 0.01646 -1.07856 D4 -1.11234 -0.00057 0.01364 0.00385 0.01749 -1.09485 D5 3.10216 0.00062 0.00545 0.01144 0.01691 3.11907 D6 0.97991 0.00001 0.00926 0.00542 0.01466 0.99457 D7 0.99047 -0.00059 0.01356 0.00278 0.01633 1.00680 D8 -1.07822 0.00060 0.00537 0.01037 0.01575 -1.06247 D9 3.08272 -0.00001 0.00918 0.00434 0.01350 3.09622 D10 2.90511 0.00044 -0.01426 0.05141 0.03720 2.94231 D11 -1.16905 0.00091 -0.01812 0.05422 0.03608 -1.13297 D12 0.88679 0.00034 -0.00726 0.05945 0.05208 0.93887 D13 -1.24979 0.00037 -0.00697 0.04706 0.04019 -1.20960 D14 0.95924 0.00083 -0.01084 0.04987 0.03907 0.99831 D15 3.01508 0.00027 0.00003 0.05510 0.05507 3.07015 D16 0.79598 0.00013 -0.01109 0.04877 0.03776 0.83374 D17 3.00501 0.00060 -0.01495 0.05158 0.03664 3.04165 D18 -1.22234 0.00003 -0.00408 0.05681 0.05264 -1.16969 D19 -1.04192 -0.00011 0.02503 0.03627 0.06130 -0.98062 D20 3.10618 0.00013 0.01888 0.04029 0.05916 -3.11784 D21 1.08024 0.00031 0.02266 0.04122 0.06390 1.14414 D22 2.79382 -0.00083 -0.11937 -0.21232 -0.33162 2.46220 D23 -0.38457 -0.00134 -0.13497 -0.26459 -0.39964 -0.78421 D24 0.59323 -0.00032 -0.11767 -0.21183 -0.32942 0.26380 D25 -2.58517 -0.00083 -0.13326 -0.26411 -0.39744 -2.98261 D26 -1.43136 -0.00112 -0.12562 -0.22844 -0.35399 -1.78535 D27 1.67343 -0.00162 -0.14121 -0.28072 -0.42201 1.25142 D28 -2.97570 -0.00004 0.02930 0.03528 0.06464 -2.91106 D29 -0.95392 -0.00045 0.02946 0.02400 0.05352 -0.90040 D30 -0.74394 -0.00008 0.01891 0.02925 0.04812 -0.69581 D31 1.27785 -0.00050 0.01908 0.01797 0.03700 1.31485 D32 1.24511 0.00084 0.02265 0.04278 0.06542 1.31053 D33 -3.01629 0.00043 0.02282 0.03150 0.05430 -2.96199 D34 -3.10695 0.00029 0.01620 0.03788 0.05378 -3.05316 D35 -0.00188 -0.00020 0.00072 -0.01373 -0.01271 -0.01459 Item Value Threshold Converged? Maximum Force 0.007673 0.002500 NO RMS Force 0.001473 0.001667 YES Maximum Displacement 0.674223 0.010000 NO RMS Displacement 0.139948 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530558 0.000000 3 C 2.553567 1.543900 0.000000 4 C 3.922937 2.570528 1.543439 0.000000 5 O 4.925232 3.622764 2.425218 1.203934 0.000000 6 O 2.453138 1.431472 2.371760 2.987154 3.776889 7 N 3.034521 2.468940 1.452044 2.483478 2.788874 8 O 4.289922 2.899837 2.458089 1.380533 2.261322 9 H 1.096657 2.174390 3.505687 4.731959 5.774414 10 H 1.095568 2.172007 2.828884 4.183436 5.222888 11 H 1.092250 2.171053 2.789575 4.275631 5.095934 12 H 2.159266 1.093548 2.146506 2.689878 3.865397 13 H 2.720381 2.152664 1.103551 2.111041 2.963313 14 H 2.586663 1.960961 3.227516 3.859068 4.698955 15 H 4.003032 3.340338 2.025249 2.534485 2.415408 16 H 3.246706 2.569179 2.006251 2.779757 2.992532 17 H 5.256997 3.836262 3.286467 1.917520 2.314145 6 7 8 9 10 6 O 0.000000 7 N 2.777292 0.000000 8 O 3.421295 3.713594 0.000000 9 H 2.728830 4.010752 4.909106 0.000000 10 H 3.395286 3.466496 4.436370 1.766504 0.000000 11 H 2.734021 2.706700 4.928547 1.781252 1.777658 12 H 2.072393 3.387645 2.459588 2.516400 2.483427 13 H 3.320495 2.085410 2.754626 3.740100 2.545195 14 H 0.971045 3.661566 4.073798 2.447632 3.583749 15 H 3.615933 1.018398 3.885792 5.006313 4.313579 16 H 2.313531 1.019741 3.970908 4.042792 3.942035 17 H 4.186512 4.397117 0.977949 5.863976 5.407586 11 12 13 14 15 11 H 0.000000 12 H 3.069139 0.000000 13 H 3.031052 2.495007 0.000000 14 H 2.961657 2.349818 4.067179 0.000000 15 H 3.680839 4.134737 2.460745 4.548675 0.000000 16 H 2.861731 3.542763 2.912523 3.176500 1.636351 17 H 5.860411 3.398549 3.576696 4.837461 4.395002 16 17 16 H 0.000000 17 H 4.604493 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 6 0 2.455152 -0.166869 -0.679616 2 6 0 1.108153 -0.531020 -0.050653 3 6 0 -0.025108 0.414559 -0.503672 4 6 0 -1.425377 -0.100291 -0.108221 5 8 0 -2.312257 0.616918 0.277151 6 8 0 1.144837 -0.433630 1.377031 7 7 0 0.208834 1.768239 -0.033296 8 8 0 -1.627521 -1.443486 -0.354869 9 1 0 3.243969 -0.837992 -0.319037 10 1 0 2.410352 -0.270384 -1.769362 11 1 0 2.727431 0.862650 -0.436785 12 1 0 0.829825 -1.547680 -0.341826 13 1 0 -0.033559 0.421721 -1.607168 14 1 0 1.864506 -1.002099 1.696168 15 1 0 -0.644765 2.310567 -0.153222 16 1 0 0.384766 1.713170 0.969643 17 1 0 -2.561752 -1.644324 -0.146877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1459564 1.4519241 1.2508183 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5068982053 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) = -438.261392409 A.U. after 14 cycles Convg = 0.6827D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017502659 RMS 0.002861433 Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.76D-01 RLast= 9.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00231 0.00696 0.00803 0.01319 Eigenvalues --- 0.03638 0.03973 0.04302 0.04422 0.04745 Eigenvalues --- 0.05264 0.05416 0.05475 0.05554 0.06789 Eigenvalues --- 0.07459 0.15653 0.15997 0.16000 0.16010 Eigenvalues --- 0.16044 0.16116 0.16733 0.17589 0.18582 Eigenvalues --- 0.19759 0.20562 0.25095 0.27199 0.27882 Eigenvalues --- 0.31145 0.34373 0.34575 0.34616 0.34650 Eigenvalues --- 0.34738 0.35879 0.37419 0.41407 0.43998 Eigenvalues --- 0.44041 0.51513 0.70373 0.93335 1.04432 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: 1.15906 -0.38888 -0.72140 0.80062 0.30089 DIIS coeff's: -0.14597 -0.00432 Cosine: 0.656 > 0.560 Length: 1.943 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03038639 RMS(Int)= 0.00077743 Iteration 2 RMS(Cart)= 0.00076530 RMS(Int)= 0.00020415 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00020415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89234 -0.00136 -0.00209 -0.00034 -0.00243 2.88990 R2 2.07238 0.00068 0.00059 0.00094 0.00153 2.07391 R3 2.07032 0.00039 0.00044 0.00023 0.00068 2.07100 R4 2.06405 0.00044 0.00082 -0.00074 0.00008 2.06413 R5 2.91755 -0.00391 -0.00962 0.00379 -0.00583 2.91171 R6 2.70509 0.00022 -0.00058 0.00280 0.00221 2.70730 R7 2.06651 0.00308 0.00374 0.00453 0.00827 2.07477 R8 2.91668 -0.00320 -0.00451 -0.00811 -0.01263 2.90405 R9 2.74396 0.00143 0.00538 -0.00211 0.00327 2.74723 R10 2.08541 -0.00175 -0.00328 -0.00059 -0.00387 2.08154 R11 2.27510 0.00931 0.00808 0.00118 0.00926 2.28436 R12 2.60883 -0.01750 -0.01867 -0.00058 -0.01924 2.58959 R13 1.83501 -0.00197 -0.00210 0.00006 -0.00204 1.83297 R14 1.92449 -0.00044 -0.00058 0.00008 -0.00050 1.92400 R15 1.92703 -0.00047 -0.00042 0.00003 -0.00039 1.92664 R16 1.84806 -0.00294 -0.00444 -0.00288 -0.00732 1.84074 A1 1.93084 -0.00076 -0.00358 -0.00052 -0.00409 1.92675 A2 1.92867 0.00070 0.00232 0.00202 0.00433 1.93300 A3 1.93080 -0.00038 -0.00042 -0.00158 -0.00199 1.92882 A4 1.87407 0.00017 0.00228 -0.00039 0.00188 1.87594 A5 1.90119 0.00047 0.00052 0.00122 0.00177 1.90296 A6 1.89694 -0.00019 -0.00106 -0.00072 -0.00178 1.89516 A7 1.96027 0.00059 -0.00287 0.00808 0.00530 1.96556 A8 1.95100 0.00060 -0.00471 0.00469 0.00012 1.95112 A9 1.91322 -0.00018 0.00241 -0.00521 -0.00281 1.91041 A10 1.84397 -0.00159 -0.00737 0.00584 -0.00144 1.84253 A11 1.88015 0.00021 0.00450 -0.00569 -0.00122 1.87894 A12 1.91276 0.00034 0.00808 -0.00807 0.00002 1.91278 A13 1.96758 -0.00173 0.01297 -0.03198 -0.01899 1.94859 A14 1.93656 -0.00099 -0.00729 0.00462 -0.00247 1.93409 A15 1.87864 0.00002 -0.00526 -0.00221 -0.00710 1.87154 A16 1.95427 0.00230 0.00351 0.00575 0.00905 1.96332 A17 1.82494 0.00027 -0.00045 0.00766 0.00714 1.83209 A18 1.89558 0.00019 -0.00476 0.01802 0.01326 1.90884 A19 2.15510 0.00507 -0.00452 0.02417 0.02044 2.17554 A20 1.99503 -0.00776 -0.00001 -0.02725 -0.02649 1.96854 A21 2.12814 0.00287 0.00440 0.00458 0.00974 2.13788 A22 1.88278 0.00016 -0.00413 0.00734 0.00321 1.88599 A23 1.89998 -0.00008 -0.00550 0.00659 0.00106 1.90104 A24 1.87136 0.00184 0.00612 -0.00078 0.00532 1.87668 A25 1.86417 -0.00122 -0.00320 -0.01076 -0.01401 1.85017 A26 1.87727 -0.00698 -0.01556 -0.00556 -0.02112 1.85614 D1 3.11521 -0.00076 -0.01051 -0.00310 -0.01363 3.10158 D2 1.04594 0.00047 0.00379 -0.01925 -0.01548 1.03046 D3 -1.07856 -0.00023 -0.00509 -0.00857 -0.01365 -1.09221 D4 -1.09485 -0.00058 -0.00850 -0.00264 -0.01115 -1.10599 D5 3.11907 0.00065 0.00579 -0.01879 -0.01300 3.10607 D6 0.99457 -0.00006 -0.00308 -0.00810 -0.01117 0.98340 D7 1.00680 -0.00060 -0.00860 -0.00324 -0.01184 0.99496 D8 -1.06247 0.00063 0.00570 -0.01939 -0.01370 -1.07617 D9 3.09622 -0.00008 -0.00318 -0.00871 -0.01187 3.08435 D10 2.94231 -0.00008 0.02092 -0.01003 0.01085 2.95316 D11 -1.13297 0.00084 0.02990 -0.02376 0.00623 -1.12674 D12 0.93887 0.00052 0.01712 -0.00059 0.01657 0.95544 D13 -1.20960 -0.00006 0.00891 0.00436 0.01317 -1.19642 D14 0.99831 0.00087 0.01790 -0.00938 0.00855 1.00686 D15 3.07015 0.00055 0.00512 0.01380 0.01889 3.08904 D16 0.83374 -0.00037 0.01669 -0.00474 0.01189 0.84564 D17 3.04165 0.00056 0.02568 -0.01847 0.00727 3.04892 D18 -1.16969 0.00024 0.01290 0.00471 0.01761 -1.15208 D19 -0.98062 -0.00002 -0.01871 0.03812 0.01936 -0.96127 D20 -3.11784 -0.00005 -0.00795 0.02165 0.01373 -3.10412 D21 1.14414 0.00038 -0.01320 0.02908 0.01590 1.16004 D22 2.46220 -0.00129 0.04830 -0.12165 -0.07358 2.38862 D23 -0.78421 0.00061 0.08454 -0.10578 -0.02109 -0.80530 D24 0.26380 -0.00044 0.04460 -0.10689 -0.06236 0.20144 D25 -2.98261 0.00147 0.08083 -0.09101 -0.00987 -2.99248 D26 -1.78535 -0.00198 0.04875 -0.13572 -0.08724 -1.87259 D27 1.25142 -0.00007 0.08498 -0.11985 -0.03475 1.21667 D28 -2.91106 0.00046 -0.02830 0.02450 -0.00393 -2.91499 D29 -0.90040 -0.00005 -0.03174 0.01482 -0.01701 -0.91741 D30 -0.69581 -0.00083 -0.01412 -0.00994 -0.02410 -0.71992 D31 1.31485 -0.00135 -0.01756 -0.01962 -0.03719 1.27766 D32 1.31053 0.00090 -0.01548 0.01342 -0.00193 1.30860 D33 -2.96199 0.00038 -0.01891 0.00374 -0.01502 -2.97701 D34 -3.05316 -0.00140 -0.02333 -0.01144 -0.03414 -3.08731 D35 -0.01459 0.00063 0.01295 0.00551 0.01783 0.00324 Item Value Threshold Converged? Maximum Force 0.017503 0.002500 NO RMS Force 0.002861 0.001667 NO Maximum Displacement 0.106172 0.010000 NO RMS Displacement 0.030585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529270 0.000000 3 C 2.554452 1.540813 0.000000 4 C 3.906649 2.546097 1.536758 0.000000 5 O 4.916879 3.593867 2.436243 1.208833 0.000000 6 O 2.453112 1.432644 2.368869 2.951992 3.706700 7 N 3.031520 2.465668 1.453772 2.486818 2.811557 8 O 4.233478 2.843912 2.422986 1.370350 2.262479 9 H 1.097468 2.170908 3.503783 4.707337 5.745941 10 H 1.095927 2.174269 2.840336 4.183806 5.247021 11 H 1.092293 2.168516 2.785315 4.257985 5.088666 12 H 2.159336 1.097923 2.146086 2.666345 3.835419 13 H 2.722736 2.143116 1.101506 2.109384 3.007217 14 H 2.581130 1.963381 3.224633 3.827086 4.627192 15 H 4.000410 3.337802 2.027310 2.551980 2.469863 16 H 3.255753 2.577886 2.011359 2.771203 2.968671 17 H 5.191822 3.765438 3.246876 1.891601 2.295465 6 7 8 9 10 6 O 0.000000 7 N 2.776584 0.000000 8 O 3.370551 3.693256 0.000000 9 H 2.718609 4.002751 4.847485 0.000000 10 H 3.397712 3.474487 4.388622 1.768666 0.000000 11 H 2.737995 2.697247 4.874310 1.783072 1.776846 12 H 2.076747 3.389145 2.396629 2.517110 2.481869 13 H 3.313786 2.094976 2.707106 3.741893 2.559751 14 H 0.969964 3.654569 4.027189 2.430813 3.579552 15 H 3.614919 1.018134 3.883943 4.999180 4.323025 16 H 2.323881 1.019535 3.951266 4.044141 3.958899 17 H 4.102337 4.372416 0.974076 5.786028 5.360333 11 12 13 14 15 11 H 0.000000 12 H 3.069391 0.000000 13 H 3.031736 2.479272 0.000000 14 H 2.958272 2.361131 4.060170 0.000000 15 H 3.670317 4.137187 2.471403 4.542633 0.000000 16 H 2.867059 3.555701 2.922091 3.179628 1.627428 17 H 5.798376 3.319539 3.539618 4.754260 4.394653 16 17 16 H 0.000000 17 H 4.567366 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 6 0 2.453334 -0.182584 -0.645733 2 6 0 1.091041 -0.526798 -0.042127 3 6 0 -0.026713 0.417429 -0.524998 4 6 0 -1.417569 -0.099474 -0.125056 5 8 0 -2.305731 0.590238 0.318501 6 8 0 1.098593 -0.414941 1.386124 7 7 0 0.213230 1.777153 -0.069992 8 8 0 -1.582168 -1.435018 -0.384068 9 1 0 3.227942 -0.850044 -0.247092 10 1 0 2.438707 -0.308348 -1.734321 11 1 0 2.722534 0.851304 -0.418330 12 1 0 0.811152 -1.548689 -0.329939 13 1 0 -0.020361 0.394241 -1.626241 14 1 0 1.815588 -0.971867 1.727565 15 1 0 -0.631771 2.326939 -0.212492 16 1 0 0.359165 1.742198 0.938439 17 1 0 -2.501678 -1.649468 -0.144616 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1388003 1.4727151 1.2708251 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.7418412068 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) = -438.262356421 A.U. after 12 cycles Convg = 0.4448D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009643085 RMS 0.001235022 Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.04D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00231 0.00642 0.00812 0.01320 Eigenvalues --- 0.03726 0.03959 0.04322 0.04424 0.04743 Eigenvalues --- 0.05261 0.05487 0.05548 0.05692 0.06728 Eigenvalues --- 0.07480 0.15619 0.15971 0.16000 0.16010 Eigenvalues --- 0.16054 0.16123 0.16925 0.17386 0.17898 Eigenvalues --- 0.19778 0.20571 0.25148 0.27409 0.28002 Eigenvalues --- 0.31245 0.33610 0.34521 0.34602 0.34626 Eigenvalues --- 0.34717 0.34874 0.35995 0.41455 0.44005 Eigenvalues --- 0.44050 0.51437 0.57226 0.77505 1.02151 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: 0.601 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19539 0.30643 -0.97548 0.07832 0.39533 Cosine: 0.738 > 0.670 Length: 1.054 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04428764 RMS(Int)= 0.00137028 Iteration 2 RMS(Cart)= 0.00155544 RMS(Int)= 0.00008958 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00008957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88990 -0.00076 -0.00222 -0.00076 -0.00298 2.88692 R2 2.07391 0.00013 0.00087 -0.00010 0.00077 2.07468 R3 2.07100 0.00010 0.00039 -0.00015 0.00025 2.07125 R4 2.06413 0.00051 0.00040 0.00062 0.00102 2.06515 R5 2.91171 -0.00105 -0.00610 0.00537 -0.00073 2.91098 R6 2.70730 -0.00057 0.00003 0.00042 0.00044 2.70775 R7 2.07477 0.00002 0.00297 0.00005 0.00302 2.07780 R8 2.90405 0.00027 -0.00198 -0.00315 -0.00513 2.89892 R9 2.74723 0.00004 -0.00044 0.00131 0.00087 2.74810 R10 2.08154 -0.00062 -0.00148 -0.00146 -0.00295 2.07860 R11 2.28436 0.00096 0.00318 0.00052 0.00370 2.28806 R12 2.58959 -0.00964 -0.00490 -0.01075 -0.01565 2.57394 R13 1.83297 -0.00097 -0.00160 -0.00027 -0.00187 1.83110 R14 1.92400 0.00015 -0.00075 0.00130 0.00056 1.92455 R15 1.92664 -0.00025 -0.00038 0.00016 -0.00022 1.92642 R16 1.84074 0.00149 -0.00312 0.00237 -0.00074 1.83999 A1 1.92675 -0.00022 -0.00218 -0.00114 -0.00331 1.92344 A2 1.93300 0.00009 0.00171 -0.00037 0.00133 1.93433 A3 1.92882 0.00004 -0.00089 0.00241 0.00153 1.93035 A4 1.87594 0.00006 0.00133 -0.00063 0.00070 1.87664 A5 1.90296 0.00006 0.00109 -0.00015 0.00095 1.90391 A6 1.89516 -0.00003 -0.00099 -0.00019 -0.00119 1.89397 A7 1.96556 -0.00021 -0.00116 0.00046 -0.00064 1.96492 A8 1.95112 0.00051 -0.00117 -0.00098 -0.00204 1.94908 A9 1.91041 0.00012 0.00286 -0.00076 0.00208 1.91249 A10 1.84253 -0.00105 -0.00806 0.00180 -0.00619 1.83634 A11 1.87894 0.00047 0.00198 0.00062 0.00257 1.88151 A12 1.91278 0.00013 0.00538 -0.00106 0.00428 1.91706 A13 1.94859 0.00057 -0.00224 -0.00467 -0.00685 1.94174 A14 1.93409 -0.00116 -0.00295 -0.00348 -0.00629 1.92780 A15 1.87154 0.00007 -0.00691 0.00090 -0.00582 1.86572 A16 1.96332 0.00067 0.00594 0.00298 0.00881 1.97213 A17 1.83209 0.00027 0.00228 0.00914 0.01132 1.84341 A18 1.90884 -0.00038 0.00350 -0.00434 -0.00098 1.90786 A19 2.17554 0.00079 0.00827 0.00296 0.01159 2.18713 A20 1.96854 0.00020 -0.01276 0.00263 -0.00978 1.95875 A21 2.13788 -0.00101 0.00324 -0.00509 -0.00150 2.13638 A22 1.88599 -0.00041 -0.00105 0.00116 0.00011 1.88610 A23 1.90104 -0.00032 -0.00267 0.00390 0.00122 1.90225 A24 1.87668 -0.00014 0.00301 -0.00553 -0.00254 1.87413 A25 1.85017 0.00006 -0.00720 -0.00142 -0.00865 1.84151 A26 1.85614 -0.00177 -0.02091 0.01369 -0.00722 1.84892 D1 3.10158 -0.00059 -0.01383 0.00894 -0.00491 3.09667 D2 1.03046 0.00055 -0.00216 0.00700 0.00484 1.03530 D3 -1.09221 -0.00005 -0.01016 0.00951 -0.00065 -1.09286 D4 -1.10599 -0.00059 -0.01250 0.00719 -0.00532 -1.11131 D5 3.10607 0.00054 -0.00083 0.00525 0.00443 3.11050 D6 0.98340 -0.00006 -0.00882 0.00776 -0.00107 0.98234 D7 0.99496 -0.00055 -0.01323 0.00830 -0.00493 0.99003 D8 -1.07617 0.00059 -0.00156 0.00636 0.00482 -1.07135 D9 3.08435 -0.00001 -0.00956 0.00887 -0.00068 3.08367 D10 2.95316 0.00065 0.04250 0.01536 0.05785 3.01101 D11 -1.12674 0.00107 0.04635 0.01305 0.05944 -1.06730 D12 0.95544 -0.00001 0.04484 0.00636 0.05123 1.00667 D13 -1.19642 0.00045 0.03529 0.01563 0.05085 -1.14557 D14 1.00686 0.00088 0.03914 0.01332 0.05244 1.05930 D15 3.08904 -0.00020 0.03762 0.00663 0.04423 3.13327 D16 0.84564 0.00031 0.03834 0.01560 0.05391 0.89955 D17 3.04892 0.00073 0.04219 0.01329 0.05550 3.10442 D18 -1.15208 -0.00035 0.04067 0.00659 0.04729 -1.10479 D19 -0.96127 -0.00035 0.00665 0.01260 0.01923 -0.94203 D20 -3.10412 0.00029 0.01378 0.01143 0.02522 -3.07889 D21 1.16004 0.00024 0.01320 0.01026 0.02346 1.18350 D22 2.38862 -0.00058 -0.05871 -0.03972 -0.09850 2.29012 D23 -0.80530 -0.00099 -0.06249 -0.02917 -0.09166 -0.89696 D24 0.20144 0.00000 -0.05791 -0.03372 -0.09154 0.10990 D25 -2.99248 -0.00042 -0.06170 -0.02316 -0.08470 -3.07718 D26 -1.87259 -0.00006 -0.06647 -0.03574 -0.10233 -1.97492 D27 1.21667 -0.00048 -0.07025 -0.02518 -0.09548 1.12119 D28 -2.91499 -0.00038 0.00438 -0.01817 -0.01387 -2.92886 D29 -0.91741 -0.00055 -0.00390 -0.02075 -0.02470 -0.94211 D30 -0.71992 -0.00002 0.00368 -0.02481 -0.02117 -0.74109 D31 1.27766 -0.00019 -0.00459 -0.02739 -0.03200 1.24566 D32 1.30860 0.00047 0.01200 -0.01450 -0.00243 1.30617 D33 -2.97701 0.00030 0.00373 -0.01708 -0.01325 -2.99026 D34 -3.08731 -0.00015 0.00125 -0.01644 -0.01507 -3.10238 D35 0.00324 -0.00050 -0.00200 -0.00587 -0.00799 -0.00475 Item Value Threshold Converged? Maximum Force 0.009643 0.002500 NO RMS Force 0.001235 0.001667 YES Maximum Displacement 0.185299 0.010000 NO RMS Displacement 0.044422 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527693 0.000000 3 C 2.552275 1.540426 0.000000 4 C 3.902835 2.537603 1.534045 0.000000 5 O 4.893182 3.564204 2.442667 1.210789 0.000000 6 O 2.450285 1.432879 2.363168 2.904882 3.605885 7 N 2.989351 2.460367 1.454231 2.492194 2.826705 8 O 4.257063 2.862168 2.406122 1.362070 2.255850 9 H 1.097873 2.167422 3.500642 4.699009 5.706889 10 H 1.096058 2.173933 2.841645 4.203074 5.264104 11 H 1.092832 2.168637 2.782367 4.240691 5.046841 12 H 2.160672 1.099523 2.148846 2.682557 3.836028 13 H 2.737992 2.137242 1.099947 2.114665 3.053322 14 H 2.569949 1.962952 3.218819 3.792348 4.531455 15 H 3.963510 3.335935 2.028770 2.569609 2.522441 16 H 3.212033 2.579648 2.009887 2.761003 2.929033 17 H 5.204005 3.766803 3.230016 1.879234 2.279891 6 7 8 9 10 6 O 0.000000 7 N 2.793381 0.000000 8 O 3.374718 3.687998 0.000000 9 H 2.714588 3.967301 4.880168 0.000000 10 H 3.396382 3.422259 4.421331 1.769549 0.000000 11 H 2.734088 2.644899 4.882614 1.784447 1.776629 12 H 2.081223 3.389772 2.443193 2.515935 2.483879 13 H 3.306082 2.093488 2.655590 3.751118 2.578825 14 H 0.968976 3.654997 4.057160 2.418205 3.572727 15 H 3.628096 1.018429 3.876120 4.967417 4.277491 16 H 2.350911 1.019418 3.962634 4.007882 3.910071 17 H 4.071250 4.366424 0.973683 5.802113 5.394403 11 12 13 14 15 11 H 0.000000 12 H 3.071952 0.000000 13 H 3.060426 2.457088 0.000000 14 H 2.939811 2.374045 4.052847 0.000000 15 H 3.619721 4.145126 2.470229 4.543544 0.000000 16 H 2.799607 3.571684 2.919898 3.187225 1.622249 17 H 5.792587 3.351305 3.506648 4.748017 4.392776 16 17 16 H 0.000000 17 H 4.565112 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 6 0 2.460806 -0.188723 -0.597675 2 6 0 1.082490 -0.545968 -0.044080 3 6 0 -0.020203 0.407583 -0.541796 4 6 0 -1.411375 -0.083208 -0.121014 5 8 0 -2.263493 0.596508 0.406138 6 8 0 1.045237 -0.450527 1.385132 7 7 0 0.254947 1.769992 -0.114106 8 8 0 -1.622099 -1.385857 -0.458560 9 1 0 3.222128 -0.862594 -0.183414 10 1 0 2.482754 -0.296649 -1.688186 11 1 0 2.720981 0.842334 -0.345659 12 1 0 0.812425 -1.564775 -0.357205 13 1 0 -0.010030 0.362226 -1.640760 14 1 0 1.764190 -0.993749 1.741406 15 1 0 -0.573116 2.341034 -0.273542 16 1 0 0.382950 1.751737 0.897080 17 1 0 -2.534382 -1.588614 -0.185271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1471057 1.4773718 1.2849052 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.4491346352 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) = -438.262797515 A.U. after 12 cycles Convg = 0.6485D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003278357 RMS 0.000562519 Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00232 0.00537 0.00815 0.01320 Eigenvalues --- 0.03591 0.03943 0.04326 0.04439 0.04784 Eigenvalues --- 0.05332 0.05478 0.05560 0.05755 0.06708 Eigenvalues --- 0.07464 0.15625 0.15985 0.16002 0.16014 Eigenvalues --- 0.16077 0.16123 0.16914 0.17145 0.17824 Eigenvalues --- 0.19712 0.20817 0.26031 0.27464 0.27952 Eigenvalues --- 0.31233 0.33509 0.34582 0.34592 0.34625 Eigenvalues --- 0.34771 0.35140 0.36344 0.41456 0.44011 Eigenvalues --- 0.44078 0.51460 0.53787 0.75620 1.03472 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: 1.26626 -0.34273 0.15939 -0.15743 0.00075 DIIS coeff's: 0.04681 -0.01243 0.04465 -0.00526 Cosine: 0.887 > 0.410 Length: 0.994 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02155302 RMS(Int)= 0.00030635 Iteration 2 RMS(Cart)= 0.00033515 RMS(Int)= 0.00002686 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002686 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88692 -0.00004 -0.00050 -0.00007 -0.00058 2.88635 R2 2.07468 -0.00003 0.00007 0.00010 0.00017 2.07485 R3 2.07125 0.00001 0.00000 0.00006 0.00007 2.07131 R4 2.06515 -0.00012 0.00031 -0.00086 -0.00055 2.06460 R5 2.91098 0.00013 -0.00022 0.00095 0.00073 2.91172 R6 2.70775 -0.00035 -0.00005 -0.00030 -0.00035 2.70740 R7 2.07780 -0.00070 0.00036 -0.00115 -0.00079 2.07701 R8 2.89892 0.00038 -0.00212 0.00064 -0.00148 2.89744 R9 2.74810 0.00019 0.00019 0.00115 0.00133 2.74943 R10 2.07860 0.00008 -0.00072 0.00020 -0.00052 2.07807 R11 2.28806 -0.00154 0.00171 -0.00210 -0.00039 2.28767 R12 2.57394 -0.00328 -0.00473 -0.00282 -0.00755 2.56639 R13 1.83110 0.00013 -0.00040 0.00050 0.00010 1.83120 R14 1.92455 0.00016 0.00009 0.00033 0.00042 1.92497 R15 1.92642 0.00020 -0.00000 0.00067 0.00067 1.92709 R16 1.83999 0.00211 -0.00119 0.00300 0.00181 1.84180 A1 1.92344 0.00013 -0.00105 0.00109 0.00004 1.92348 A2 1.93433 0.00005 0.00024 0.00050 0.00074 1.93507 A3 1.93035 -0.00015 0.00076 -0.00138 -0.00062 1.92973 A4 1.87664 -0.00011 0.00045 -0.00105 -0.00060 1.87604 A5 1.90391 0.00003 -0.00005 0.00101 0.00097 1.90488 A6 1.89397 0.00004 -0.00036 -0.00016 -0.00052 1.89345 A7 1.96492 -0.00006 -0.00013 0.00088 0.00075 1.96567 A8 1.94908 0.00033 -0.00094 0.00226 0.00136 1.95044 A9 1.91249 0.00004 0.00026 0.00063 0.00089 1.91338 A10 1.83634 -0.00032 -0.00140 -0.00080 -0.00219 1.83415 A11 1.88151 0.00012 0.00115 -0.00115 -0.00001 1.88150 A12 1.91706 -0.00013 0.00106 -0.00205 -0.00098 1.91608 A13 1.94174 0.00001 -0.00003 -0.00434 -0.00435 1.93740 A14 1.92780 0.00012 -0.00231 0.00208 -0.00023 1.92757 A15 1.86572 0.00012 -0.00227 0.00362 0.00143 1.86715 A16 1.97213 -0.00022 0.00202 -0.00250 -0.00051 1.97162 A17 1.84341 0.00024 0.00362 0.00110 0.00474 1.84814 A18 1.90786 -0.00026 -0.00110 0.00043 -0.00071 1.90715 A19 2.18713 -0.00137 0.00030 -0.00307 -0.00266 2.18447 A20 1.95875 0.00136 -0.00089 0.00174 0.00096 1.95971 A21 2.13638 -0.00000 0.00008 0.00146 0.00165 2.13803 A22 1.88610 -0.00014 -0.00121 0.00104 -0.00018 1.88593 A23 1.90225 -0.00037 -0.00038 -0.00095 -0.00134 1.90091 A24 1.87413 -0.00012 -0.00070 0.00061 -0.00010 1.87404 A25 1.84151 0.00026 -0.00198 0.00097 -0.00102 1.84049 A26 1.84892 0.00010 0.00201 -0.00291 -0.00090 1.84801 D1 3.09667 -0.00012 0.00118 -0.00144 -0.00026 3.09642 D2 1.03530 0.00012 0.00367 -0.00255 0.00111 1.03641 D3 -1.09286 0.00003 0.00271 -0.00189 0.00082 -1.09204 D4 -1.11131 -0.00013 0.00122 -0.00173 -0.00051 -1.11182 D5 3.11050 0.00010 0.00371 -0.00284 0.00086 3.11136 D6 0.98234 0.00002 0.00275 -0.00218 0.00057 0.98291 D7 0.99003 -0.00014 0.00142 -0.00251 -0.00109 0.98894 D8 -1.07135 0.00009 0.00391 -0.00363 0.00028 -1.07107 D9 3.08367 0.00000 0.00295 -0.00297 -0.00001 3.08366 D10 3.01101 0.00031 0.02588 0.00200 0.02788 3.03889 D11 -1.06730 0.00012 0.02674 -0.00294 0.02381 -1.04349 D12 1.00667 -0.00006 0.02279 0.00087 0.02368 1.03035 D13 -1.14557 0.00046 0.02380 0.00476 0.02854 -1.11703 D14 1.05930 0.00027 0.02465 -0.00019 0.02446 1.08377 D15 3.13327 0.00009 0.02071 0.00363 0.02433 -3.12558 D16 0.89955 0.00021 0.02487 0.00145 0.02631 0.92586 D17 3.10442 0.00002 0.02573 -0.00349 0.02224 3.12666 D18 -1.10479 -0.00016 0.02178 0.00032 0.02211 -1.08269 D19 -0.94203 -0.00007 0.00448 0.00514 0.00962 -0.93241 D20 -3.07889 0.00003 0.00606 0.00328 0.00935 -3.06955 D21 1.18350 0.00012 0.00497 0.00603 0.01099 1.19449 D22 2.29012 -0.00009 -0.02519 -0.01708 -0.04225 2.24787 D23 -0.89696 -0.00046 -0.02975 -0.01376 -0.04348 -0.94045 D24 0.10990 -0.00009 -0.02366 -0.01450 -0.03815 0.07175 D25 -3.07718 -0.00046 -0.02822 -0.01118 -0.03938 -3.11656 D26 -1.97492 0.00020 -0.02568 -0.01434 -0.04006 -2.01498 D27 1.12119 -0.00017 -0.03023 -0.01102 -0.04129 1.07990 D28 -2.92886 -0.00008 -0.00622 -0.01086 -0.01709 -2.94594 D29 -0.94211 -0.00003 -0.00911 -0.00988 -0.01899 -0.96110 D30 -0.74109 -0.00015 -0.00652 -0.01687 -0.02340 -0.76449 D31 1.24566 -0.00009 -0.00940 -0.01590 -0.02530 1.22036 D32 1.30617 -0.00015 -0.00152 -0.01675 -0.01827 1.28791 D33 -2.99026 -0.00009 -0.00440 -0.01578 -0.02017 -3.01043 D34 -3.10238 -0.00010 -0.00003 -0.01011 -0.01012 -3.11250 D35 -0.00475 -0.00049 -0.00439 -0.00704 -0.01145 -0.01619 Item Value Threshold Converged? Maximum Force 0.003278 0.002500 NO RMS Force 0.000563 0.001667 YES Maximum Displacement 0.084855 0.010000 NO RMS Displacement 0.021612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527389 0.000000 3 C 2.552982 1.540814 0.000000 4 C 3.901648 2.533499 1.533259 0.000000 5 O 4.876368 3.546237 2.440120 1.210582 0.000000 6 O 2.451005 1.432694 2.361360 2.880032 3.554161 7 N 2.977115 2.461067 1.454935 2.491690 2.821085 8 O 4.276475 2.877505 2.402996 1.358075 2.253126 9 H 1.097962 2.167253 3.501328 4.695964 5.684285 10 H 1.096093 2.174221 2.843292 4.212867 5.265767 11 H 1.092540 2.167701 2.782015 4.232267 5.019271 12 H 2.160746 1.099105 2.148870 2.688972 3.833495 13 H 2.751032 2.138461 1.099669 2.117420 3.066952 14 H 2.566975 1.962710 3.217253 3.773245 4.482386 15 H 3.950809 3.337698 2.028624 2.576499 2.538595 16 H 3.206591 2.588705 2.010691 2.748733 2.891545 17 H 5.217285 3.773628 3.227665 1.875845 2.276846 6 7 8 9 10 6 O 0.000000 7 N 2.805815 0.000000 8 O 3.375975 3.685446 0.000000 9 H 2.716170 3.958788 4.903959 0.000000 10 H 3.397184 3.403857 4.446800 1.769261 0.000000 11 H 2.734309 2.628951 4.892729 1.784895 1.776087 12 H 2.080049 3.390416 2.472754 2.515980 2.485046 13 H 3.305121 2.093380 2.638931 3.761292 2.593674 14 H 0.969031 3.661126 4.070463 2.416342 3.571185 15 H 3.643007 1.018650 3.869514 4.958740 4.256611 16 H 2.373757 1.019772 3.963530 4.007787 3.899612 17 H 4.054557 4.363078 0.974641 5.817097 5.420311 11 12 13 14 15 11 H 0.000000 12 H 3.071253 0.000000 13 H 3.078239 2.449507 0.000000 14 H 2.933944 2.376838 4.053100 0.000000 15 H 3.602757 4.147507 2.462106 4.553446 0.000000 16 H 2.784809 3.583228 2.921048 3.203415 1.622075 17 H 5.795163 3.373895 3.499677 4.742414 4.390047 16 17 16 H 0.000000 17 H 4.556768 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 6 0 2.466796 -0.185645 -0.576113 2 6 0 1.081180 -0.552932 -0.048774 3 6 0 -0.016587 0.405773 -0.548675 4 6 0 -1.406478 -0.078317 -0.118858 5 8 0 -2.236346 0.598052 0.446255 6 8 0 1.019848 -0.477238 1.380604 7 7 0 0.266526 1.768180 -0.123789 8 8 0 -1.644091 -1.361364 -0.495284 9 1 0 3.223073 -0.864218 -0.160054 10 1 0 2.506298 -0.277865 -1.667605 11 1 0 2.720241 0.842164 -0.305897 12 1 0 0.817328 -1.567428 -0.379247 13 1 0 -0.007891 0.358994 -1.647314 14 1 0 1.739485 -1.016856 1.741097 15 1 0 -0.553566 2.346161 -0.299956 16 1 0 0.376524 1.754377 0.889939 17 1 0 -2.551930 -1.561467 -0.202519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1476452 1.4801225 1.2914781 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.7528010860 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) = -438.262886795 A.U. after 11 cycles Convg = 0.9159D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001295015 RMS 0.000245312 Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00234 0.00436 0.00851 0.01321 Eigenvalues --- 0.03532 0.03870 0.04349 0.04453 0.04793 Eigenvalues --- 0.05328 0.05479 0.05558 0.05780 0.06593 Eigenvalues --- 0.07483 0.15621 0.15997 0.16005 0.16016 Eigenvalues --- 0.16045 0.16121 0.16785 0.17399 0.17741 Eigenvalues --- 0.19709 0.20964 0.24912 0.27492 0.27942 Eigenvalues --- 0.31398 0.34219 0.34570 0.34618 0.34682 Eigenvalues --- 0.34792 0.35365 0.36718 0.41405 0.44012 Eigenvalues --- 0.44088 0.51503 0.54973 0.71424 1.01640 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: 1.58836 -0.45877 -0.21998 -0.02466 0.19826 DIIS coeff's: -0.03547 -0.05588 0.01573 0.00158 -0.00918 Cosine: 0.854 > 0.500 Length: 1.378 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01286512 RMS(Int)= 0.00009812 Iteration 2 RMS(Cart)= 0.00009784 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88635 -0.00003 -0.00042 -0.00013 -0.00055 2.88579 R2 2.07485 -0.00004 0.00004 -0.00006 -0.00003 2.07482 R3 2.07131 -0.00002 0.00006 -0.00006 -0.00001 2.07131 R4 2.06460 -0.00002 -0.00023 -0.00003 -0.00026 2.06434 R5 2.91172 0.00015 0.00102 -0.00075 0.00027 2.91199 R6 2.70740 -0.00011 -0.00019 -0.00015 -0.00034 2.70706 R7 2.07701 -0.00023 -0.00072 0.00031 -0.00041 2.07660 R8 2.89744 0.00077 -0.00002 0.00195 0.00193 2.89937 R9 2.74943 -0.00012 0.00140 -0.00096 0.00045 2.74987 R10 2.07807 0.00004 -0.00039 0.00003 -0.00036 2.07772 R11 2.28767 -0.00063 -0.00007 -0.00015 -0.00022 2.28745 R12 2.56639 -0.00051 -0.00489 0.00021 -0.00468 2.56171 R13 1.83120 0.00014 -0.00002 0.00028 0.00026 1.83146 R14 1.92497 -0.00004 0.00044 -0.00055 -0.00011 1.92486 R15 1.92709 -0.00004 0.00040 -0.00039 0.00001 1.92710 R16 1.84180 0.00130 0.00300 -0.00047 0.00252 1.84433 A1 1.92348 0.00010 -0.00003 0.00065 0.00063 1.92411 A2 1.93507 -0.00008 0.00031 -0.00074 -0.00043 1.93464 A3 1.92973 -0.00004 -0.00007 -0.00055 -0.00062 1.92911 A4 1.87604 -0.00002 -0.00053 0.00016 -0.00037 1.87567 A5 1.90488 -0.00000 0.00051 0.00024 0.00074 1.90562 A6 1.89345 0.00006 -0.00019 0.00026 0.00007 1.89352 A7 1.96567 -0.00000 0.00005 0.00033 0.00038 1.96605 A8 1.95044 0.00002 0.00076 -0.00054 0.00019 1.95062 A9 1.91338 0.00001 0.00044 -0.00002 0.00041 1.91379 A10 1.83415 -0.00003 -0.00081 -0.00022 -0.00104 1.83311 A11 1.88150 0.00001 0.00022 -0.00029 -0.00006 1.88144 A12 1.91608 -0.00001 -0.00069 0.00076 0.00006 1.91615 A13 1.93740 -0.00015 -0.00113 -0.00147 -0.00261 1.93479 A14 1.92757 0.00016 -0.00069 0.00102 0.00029 1.92786 A15 1.86715 0.00007 0.00186 -0.00001 0.00182 1.86897 A16 1.97162 -0.00005 -0.00074 0.00009 -0.00062 1.97099 A17 1.84814 0.00015 0.00334 0.00062 0.00403 1.85217 A18 1.90715 -0.00018 -0.00242 -0.00026 -0.00265 1.90451 A19 2.18447 -0.00061 -0.00357 0.00013 -0.00349 2.18098 A20 1.95971 0.00073 0.00282 0.00026 0.00304 1.96275 A21 2.13803 -0.00012 0.00091 -0.00037 0.00050 2.13853 A22 1.88593 -0.00002 0.00000 -0.00001 -0.00001 1.88592 A23 1.90091 -0.00007 -0.00049 -0.00051 -0.00101 1.89991 A24 1.87404 -0.00020 -0.00079 -0.00034 -0.00112 1.87291 A25 1.84049 0.00012 0.00041 -0.00045 -0.00003 1.84046 A26 1.84801 0.00050 0.00219 0.00009 0.00227 1.85029 D1 3.09642 0.00001 0.00205 -0.00128 0.00077 3.09719 D2 1.03641 0.00003 0.00256 -0.00086 0.00171 1.03812 D3 -1.09204 0.00002 0.00267 -0.00145 0.00122 -1.09082 D4 -1.11182 -0.00001 0.00157 -0.00114 0.00044 -1.11138 D5 3.11136 0.00001 0.00208 -0.00071 0.00138 3.11274 D6 0.98291 0.00000 0.00219 -0.00130 0.00089 0.98380 D7 0.98894 -0.00002 0.00149 -0.00165 -0.00016 0.98877 D8 -1.07107 -0.00000 0.00200 -0.00123 0.00078 -1.07029 D9 3.08366 -0.00001 0.00211 -0.00181 0.00029 3.08395 D10 3.03889 0.00010 0.01423 0.00098 0.01520 3.05409 D11 -1.04349 0.00004 0.01192 0.00077 0.01267 -1.03082 D12 1.03035 -0.00005 0.00972 0.00101 0.01073 1.04108 D13 -1.11703 0.00011 0.01458 0.00037 0.01496 -1.10207 D14 1.08377 0.00005 0.01227 0.00016 0.01243 1.09620 D15 -3.12558 -0.00004 0.01007 0.00040 0.01049 -3.11509 D16 0.92586 0.00008 0.01350 0.00100 0.01449 0.94035 D17 3.12666 0.00002 0.01119 0.00078 0.01196 3.13862 D18 -1.08269 -0.00007 0.00899 0.00102 0.01002 -1.07267 D19 -0.93241 0.00001 0.00369 0.00059 0.00428 -0.92813 D20 -3.06955 0.00001 0.00374 0.00064 0.00438 -3.06517 D21 1.19449 0.00003 0.00423 0.00073 0.00497 1.19946 D22 2.24787 -0.00001 -0.01283 -0.00145 -0.01427 2.23360 D23 -0.94045 -0.00010 -0.01209 -0.00091 -0.01300 -0.95344 D24 0.07175 -0.00007 -0.01041 -0.00172 -0.01215 0.05960 D25 -3.11656 -0.00016 -0.00967 -0.00118 -0.01087 -3.12744 D26 -2.01498 0.00009 -0.00934 -0.00185 -0.01116 -2.02614 D27 1.07990 -0.00001 -0.00860 -0.00131 -0.00989 1.07001 D28 -2.94594 -0.00003 -0.01517 -0.00875 -0.02390 -2.96985 D29 -0.96110 -0.00002 -0.01532 -0.00969 -0.02500 -0.98610 D30 -0.76449 -0.00014 -0.01778 -0.00983 -0.02759 -0.79208 D31 1.22036 -0.00013 -0.01793 -0.01078 -0.02869 1.19167 D32 1.28791 -0.00010 -0.01550 -0.00918 -0.02470 1.26321 D33 -3.01043 -0.00009 -0.01565 -0.01012 -0.02580 -3.03623 D34 -3.11250 -0.00012 -0.00829 -0.00282 -0.01111 -3.12361 D35 -0.01619 -0.00023 -0.00770 -0.00229 -0.00999 -0.02619 Item Value Threshold Converged? Maximum Force 0.001295 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.039825 0.010000 NO RMS Displacement 0.012877 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527096 0.000000 3 C 2.553179 1.540960 0.000000 4 C 3.901840 2.532183 1.534281 0.000000 5 O 4.868338 3.539017 2.438784 1.210467 0.000000 6 O 2.450769 1.432517 2.360405 2.867493 3.531780 7 N 2.970886 2.461627 1.455171 2.492231 2.817278 8 O 4.287474 2.884114 2.404301 1.355600 2.251128 9 H 1.097949 2.167439 3.501774 4.695367 5.674622 10 H 1.096089 2.173650 2.842958 4.218058 5.265186 11 H 1.092401 2.166891 2.781578 4.228431 5.004888 12 H 2.160626 1.098887 2.148794 2.693135 3.834717 13 H 2.757902 2.139830 1.099481 2.121253 3.072213 14 H 2.565114 1.962645 3.216537 3.763556 4.461504 15 H 3.941189 3.339505 2.028094 2.585939 2.553795 16 H 3.214912 2.599580 2.010109 2.734710 2.860678 17 H 5.225325 3.776522 3.230888 1.876202 2.277366 6 7 8 9 10 6 O 0.000000 7 N 2.812556 0.000000 8 O 3.369912 3.685464 0.000000 9 H 2.717277 3.954976 4.915560 0.000000 10 H 3.396733 3.393183 4.463533 1.769005 0.000000 11 H 2.733195 2.620837 4.898523 1.785242 1.776017 12 H 2.079773 3.390729 2.487074 2.516016 2.484972 13 H 3.304971 2.091529 2.640439 3.766853 2.600480 14 H 0.969168 3.664926 4.069839 2.415950 3.570024 15 H 3.657054 1.018593 3.871739 4.952938 4.238209 16 H 2.391295 1.019776 3.955826 4.020390 3.902854 17 H 4.039272 4.364326 0.975976 5.823940 5.437688 11 12 13 14 15 11 H 0.000000 12 H 3.070627 0.000000 13 H 3.086921 2.447010 0.000000 14 H 2.930085 2.378518 4.053866 0.000000 15 H 3.590758 4.149047 2.449677 4.564496 0.000000 16 H 2.790213 3.593209 2.920210 3.219964 1.622015 17 H 5.797319 3.385308 3.507385 4.731307 4.398344 16 17 16 H 0.000000 17 H 4.543184 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 6 0 2.470730 -0.179009 -0.564478 2 6 0 1.081093 -0.555835 -0.055624 3 6 0 -0.013745 0.409130 -0.550324 4 6 0 -1.404317 -0.075663 -0.119855 5 8 0 -2.224170 0.597994 0.462603 6 8 0 1.006098 -0.501278 1.373888 7 7 0 0.272262 1.768323 -0.116369 8 8 0 -1.653836 -1.348547 -0.513756 9 1 0 3.224400 -0.863288 -0.153095 10 1 0 2.519675 -0.253948 -1.656906 11 1 0 2.719775 0.844738 -0.275932 12 1 0 0.821320 -1.565313 -0.403510 13 1 0 -0.004238 0.372391 -1.649150 14 1 0 1.725587 -1.042074 1.733279 15 1 0 -0.538440 2.353497 -0.310956 16 1 0 0.357149 1.750904 0.899718 17 1 0 -2.558373 -1.552257 -0.209056 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1483805 1.4823277 1.2936688 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.8818059633 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) = -438.262908190 A.U. after 11 cycles Convg = 0.3562D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000939707 RMS 0.000125157 Step number 11 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 8.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00232 0.00399 0.00848 0.01320 Eigenvalues --- 0.03621 0.03823 0.04354 0.04457 0.04806 Eigenvalues --- 0.05323 0.05485 0.05557 0.05975 0.06547 Eigenvalues --- 0.07500 0.15600 0.15968 0.15999 0.16016 Eigenvalues --- 0.16083 0.16176 0.16878 0.17354 0.17825 Eigenvalues --- 0.19662 0.20295 0.25091 0.27549 0.28131 Eigenvalues --- 0.31440 0.33717 0.34423 0.34603 0.34637 Eigenvalues --- 0.34780 0.35191 0.35872 0.41484 0.44014 Eigenvalues --- 0.44103 0.51456 0.57797 0.71973 1.02174 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: 1.42905 -0.59186 0.12504 0.10878 -0.00527 DIIS coeff's: -0.06115 0.02082 -0.01986 -0.00425 0.00077 DIIS coeff's: -0.00208 Cosine: 0.648 > 0.500 Length: 1.876 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01009291 RMS(Int)= 0.00010560 Iteration 2 RMS(Cart)= 0.00012906 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88579 0.00005 -0.00013 0.00017 0.00004 2.88584 R2 2.07482 -0.00002 0.00000 -0.00005 -0.00005 2.07478 R3 2.07131 0.00001 -0.00004 0.00005 0.00001 2.07132 R4 2.06434 0.00000 -0.00010 0.00012 0.00002 2.06436 R5 2.91199 0.00013 0.00033 0.00049 0.00082 2.91281 R6 2.70706 0.00006 0.00002 0.00006 0.00008 2.70714 R7 2.07660 0.00003 -0.00005 0.00003 -0.00002 2.07657 R8 2.89937 0.00037 0.00094 0.00050 0.00144 2.90081 R9 2.74987 -0.00014 -0.00104 -0.00017 -0.00121 2.74866 R10 2.07772 0.00001 0.00017 -0.00014 0.00003 2.07775 R11 2.28745 -0.00001 -0.00042 -0.00004 -0.00045 2.28700 R12 2.56171 0.00094 0.00167 0.00019 0.00186 2.56357 R13 1.83146 0.00003 0.00019 -0.00012 0.00006 1.83152 R14 1.92486 0.00001 -0.00023 0.00023 -0.00000 1.92486 R15 1.92710 -0.00001 -0.00007 0.00005 -0.00001 1.92708 R16 1.84433 0.00004 0.00038 -0.00020 0.00019 1.84451 A1 1.92411 0.00000 0.00033 -0.00029 0.00003 1.92414 A2 1.93464 -0.00002 -0.00041 0.00011 -0.00031 1.93433 A3 1.92911 -0.00001 -0.00007 0.00016 0.00009 1.92920 A4 1.87567 0.00000 -0.00004 -0.00001 -0.00006 1.87561 A5 1.90562 0.00000 0.00020 -0.00012 0.00008 1.90571 A6 1.89352 0.00002 -0.00000 0.00016 0.00016 1.89368 A7 1.96605 0.00003 0.00048 -0.00001 0.00047 1.96652 A8 1.95062 -0.00002 0.00034 0.00004 0.00036 1.95099 A9 1.91379 -0.00002 -0.00016 0.00004 -0.00012 1.91367 A10 1.83311 0.00004 -0.00008 -0.00017 -0.00025 1.83286 A11 1.88144 -0.00002 -0.00055 0.00018 -0.00036 1.88107 A12 1.91615 0.00000 -0.00004 -0.00009 -0.00014 1.91601 A13 1.93479 -0.00011 -0.00326 0.00020 -0.00306 1.93173 A14 1.92786 0.00013 0.00084 0.00012 0.00097 1.92883 A15 1.86897 0.00000 -0.00038 0.00030 -0.00007 1.86890 A16 1.97099 -0.00004 0.00063 -0.00029 0.00029 1.97129 A17 1.85217 0.00002 0.00116 -0.00026 0.00079 1.85297 A18 1.90451 -0.00001 0.00120 -0.00006 0.00111 1.90562 A19 2.18098 -0.00000 0.00102 0.00043 0.00144 2.18242 A20 1.96275 -0.00011 -0.00169 -0.00032 -0.00202 1.96072 A21 2.13853 0.00011 0.00065 -0.00011 0.00052 2.13904 A22 1.88592 0.00003 0.00016 -0.00008 0.00008 1.88600 A23 1.89991 0.00011 0.00016 0.00106 0.00121 1.90112 A24 1.87291 0.00009 -0.00065 0.00127 0.00062 1.87354 A25 1.84046 -0.00005 -0.00097 0.00021 -0.00077 1.83970 A26 1.85029 0.00013 0.00066 -0.00021 0.00045 1.85073 D1 3.09719 0.00003 0.00092 0.00104 0.00196 3.09915 D2 1.03812 -0.00002 0.00047 0.00124 0.00171 1.03984 D3 -1.09082 0.00000 0.00043 0.00130 0.00173 -1.08909 D4 -1.11138 0.00002 0.00081 0.00091 0.00172 -1.10966 D5 3.11274 -0.00002 0.00037 0.00110 0.00147 3.11421 D6 0.98380 -0.00000 0.00033 0.00116 0.00148 0.98528 D7 0.98877 0.00003 0.00049 0.00129 0.00178 0.99055 D8 -1.07029 -0.00002 0.00005 0.00148 0.00153 -1.06876 D9 3.08395 0.00001 0.00001 0.00154 0.00154 3.08550 D10 3.05409 -0.00003 0.00192 0.00062 0.00255 3.05664 D11 -1.03082 -0.00006 0.00090 0.00048 0.00140 -1.02942 D12 1.04108 -0.00000 0.00260 0.00066 0.00323 1.04431 D13 -1.10207 -0.00002 0.00254 0.00055 0.00310 -1.09897 D14 1.09620 -0.00005 0.00152 0.00042 0.00195 1.09815 D15 -3.11509 0.00001 0.00322 0.00059 0.00379 -3.11130 D16 0.94035 -0.00001 0.00219 0.00046 0.00265 0.94300 D17 3.13862 -0.00004 0.00117 0.00032 0.00150 3.14012 D18 -1.07267 0.00002 0.00286 0.00050 0.00334 -1.06933 D19 -0.92813 0.00003 0.00556 0.00033 0.00589 -0.92225 D20 -3.06517 -0.00001 0.00484 0.00042 0.00526 -3.05991 D21 1.19946 0.00000 0.00554 0.00034 0.00588 1.20534 D22 2.23360 0.00003 -0.02517 -0.00043 -0.02558 2.20801 D23 -0.95344 0.00001 -0.02665 -0.00049 -0.02714 -0.98058 D24 0.05960 -0.00003 -0.02422 -0.00052 -0.02472 0.03488 D25 -3.12744 -0.00005 -0.02570 -0.00059 -0.02627 3.12948 D26 -2.02614 -0.00001 -0.02663 -0.00012 -0.02677 -2.05290 D27 1.07001 -0.00003 -0.02811 -0.00018 -0.02832 1.04169 D28 -2.96985 -0.00001 -0.00173 -0.00530 -0.00702 -2.97686 D29 -0.98610 0.00003 -0.00311 -0.00389 -0.00700 -0.99310 D30 -0.79208 -0.00008 -0.00490 -0.00515 -0.01007 -0.80215 D31 1.19167 -0.00004 -0.00628 -0.00375 -0.01005 1.18161 D32 1.26321 -0.00009 -0.00248 -0.00570 -0.00817 1.25504 D33 -3.03623 -0.00005 -0.00386 -0.00429 -0.00815 -3.04438 D34 -3.12361 0.00000 -0.00063 0.00019 -0.00046 -3.12407 D35 -0.02619 -0.00002 -0.00211 0.00015 -0.00194 -0.02813 Item Value Threshold Converged? Maximum Force 0.000940 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.046496 0.010000 NO RMS Displacement 0.010096 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527119 0.000000 3 C 2.553963 1.541392 0.000000 4 C 3.901435 2.530496 1.535042 0.000000 5 O 4.862691 3.529627 2.440173 1.210227 0.000000 6 O 2.451122 1.432557 2.360560 2.862832 3.510454 7 N 2.971776 2.462297 1.454530 2.492587 2.818960 8 O 4.293613 2.893819 2.404123 1.356582 2.252115 9 H 1.097924 2.167464 3.502502 4.693921 5.664935 10 H 1.096095 2.173456 2.842716 4.218400 5.264939 11 H 1.092414 2.166986 2.783254 4.228854 5.000357 12 H 2.160548 1.098875 2.148889 2.691405 3.826080 13 H 2.760248 2.140164 1.099498 2.122532 3.082042 14 H 2.563239 1.962760 3.216663 3.760412 4.440230 15 H 3.941023 3.341072 2.028369 2.591027 2.569274 16 H 3.220890 2.604022 2.009981 2.730768 2.846979 17 H 5.229135 3.782072 3.231461 1.877428 2.279198 6 7 8 9 10 6 O 0.000000 7 N 2.814501 0.000000 8 O 3.386657 3.685425 0.000000 9 H 2.718460 3.956817 4.924543 0.000000 10 H 3.396880 3.391860 4.463997 1.768954 0.000000 11 H 2.733029 2.623085 4.904675 1.785285 1.776134 12 H 2.079701 3.390838 2.497271 2.515293 2.485145 13 H 3.305066 2.091789 2.628055 3.768270 2.601892 14 H 0.969201 3.665035 4.091008 2.415174 3.569078 15 H 3.661760 1.018593 3.870031 4.954081 4.234521 16 H 2.397171 1.019768 3.960957 4.028290 3.906287 17 H 4.049541 4.365510 0.976074 5.829145 5.437851 11 12 13 14 15 11 H 0.000000 12 H 3.070657 0.000000 13 H 3.091433 2.445705 0.000000 14 H 2.925754 2.380711 4.054124 0.000000 15 H 3.591706 4.150023 2.447757 4.567410 0.000000 16 H 2.796898 3.596734 2.920909 3.224405 1.621536 17 H 5.801831 3.390210 3.499620 4.745768 4.400390 16 17 16 H 0.000000 17 H 4.546530 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 6 0 2.471186 -0.190535 -0.560188 2 6 0 1.079825 -0.558395 -0.049418 3 6 0 -0.012536 0.404300 -0.555241 4 6 0 -1.403150 -0.074843 -0.115957 5 8 0 -2.212693 0.596935 0.482375 6 8 0 1.002634 -0.489484 1.379397 7 7 0 0.275858 1.767295 -0.137232 8 8 0 -1.665137 -1.341495 -0.524945 9 1 0 3.222199 -0.873812 -0.142395 10 1 0 2.520582 -0.275187 -1.651891 11 1 0 2.723434 0.834834 -0.280265 12 1 0 0.817808 -1.570578 -0.387587 13 1 0 -0.004140 0.353798 -1.653546 14 1 0 1.723287 -1.024341 1.745373 15 1 0 -0.530506 2.354073 -0.344595 16 1 0 0.353793 1.763422 0.879547 17 1 0 -2.567842 -1.544078 -0.213811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1428883 1.4801745 1.2964323 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.8189953400 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) = -438.262907956 A.U. after 10 cycles Convg = 0.9310D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000371927 RMS 0.000066407 Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.16D-01 RLast= 6.98D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00187 0.00232 0.00423 0.00772 0.01321 Eigenvalues --- 0.03635 0.04011 0.04366 0.04464 0.04863 Eigenvalues --- 0.05348 0.05484 0.05560 0.05745 0.06621 Eigenvalues --- 0.07511 0.15584 0.15959 0.15989 0.16015 Eigenvalues --- 0.16075 0.16152 0.17066 0.17330 0.17811 Eigenvalues --- 0.19850 0.20240 0.25352 0.27418 0.28024 Eigenvalues --- 0.31499 0.33033 0.34372 0.34595 0.34632 Eigenvalues --- 0.34755 0.35022 0.35740 0.41459 0.44000 Eigenvalues --- 0.44115 0.51378 0.54415 0.72890 1.02425 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: 0.83040 0.49669 -0.51378 0.11612 0.08620 DIIS coeff's: -0.02229 0.00259 -0.01613 0.01655 0.00574 DIIS coeff's: -0.00126 -0.00084 Cosine: 0.969 > 0.500 Length: 1.498 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00732985 RMS(Int)= 0.00004703 Iteration 2 RMS(Cart)= 0.00006357 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88584 -0.00001 0.00003 0.00002 0.00005 2.88589 R2 2.07478 -0.00000 -0.00004 -0.00000 -0.00005 2.07473 R3 2.07132 -0.00001 -0.00000 0.00003 0.00003 2.07134 R4 2.06436 -0.00000 -0.00004 0.00005 0.00002 2.06438 R5 2.91281 0.00001 -0.00052 0.00031 -0.00021 2.91259 R6 2.70714 -0.00001 -0.00005 -0.00002 -0.00007 2.70707 R7 2.07657 0.00010 0.00007 0.00009 0.00016 2.07673 R8 2.90081 -0.00001 0.00074 0.00002 0.00076 2.90157 R9 2.74866 0.00004 0.00036 -0.00007 0.00029 2.74895 R10 2.07775 -0.00012 0.00001 -0.00027 -0.00026 2.07749 R11 2.28700 0.00002 0.00026 -0.00014 0.00012 2.28712 R12 2.56357 0.00037 -0.00029 0.00031 0.00002 2.56359 R13 1.83152 0.00001 0.00008 -0.00009 -0.00001 1.83151 R14 1.92486 -0.00001 -0.00017 0.00015 -0.00001 1.92485 R15 1.92708 -0.00001 -0.00013 0.00005 -0.00008 1.92701 R16 1.84451 -0.00008 0.00042 -0.00021 0.00021 1.84473 A1 1.92414 -0.00001 0.00026 -0.00024 0.00002 1.92416 A2 1.93433 0.00002 -0.00015 0.00031 0.00016 1.93449 A3 1.92920 -0.00002 -0.00030 -0.00007 -0.00036 1.92884 A4 1.87561 0.00000 0.00003 0.00002 0.00005 1.87566 A5 1.90571 0.00001 0.00003 -0.00008 -0.00005 1.90566 A6 1.89368 -0.00000 0.00014 0.00006 0.00020 1.89387 A7 1.96652 -0.00006 -0.00004 -0.00034 -0.00038 1.96614 A8 1.95099 -0.00007 -0.00022 -0.00003 -0.00025 1.95074 A9 1.91367 0.00003 -0.00017 0.00004 -0.00014 1.91354 A10 1.83286 0.00014 0.00040 0.00038 0.00079 1.83364 A11 1.88107 -0.00003 -0.00003 -0.00001 -0.00004 1.88103 A12 1.91601 -0.00000 0.00008 -0.00002 0.00006 1.91607 A13 1.93173 0.00000 0.00113 0.00032 0.00145 1.93318 A14 1.92883 -0.00004 0.00016 -0.00039 -0.00023 1.92860 A15 1.86890 0.00001 0.00064 0.00007 0.00071 1.86961 A16 1.97129 0.00002 -0.00063 -0.00017 -0.00080 1.97049 A17 1.85297 -0.00002 -0.00041 0.00017 -0.00023 1.85273 A18 1.90562 0.00002 -0.00090 0.00004 -0.00086 1.90476 A19 2.18242 -0.00001 -0.00166 0.00033 -0.00133 2.18110 A20 1.96072 -0.00005 0.00154 -0.00025 0.00129 1.96201 A21 2.13904 0.00007 0.00023 -0.00009 0.00015 2.13919 A22 1.88600 0.00001 0.00001 -0.00006 -0.00005 1.88595 A23 1.90112 0.00005 -0.00050 0.00080 0.00029 1.90141 A24 1.87354 0.00004 0.00002 0.00088 0.00090 1.87443 A25 1.83970 0.00002 0.00071 0.00070 0.00141 1.84111 A26 1.85073 0.00004 0.00058 -0.00043 0.00014 1.85088 D1 3.09915 0.00004 -0.00024 -0.00027 -0.00051 3.09864 D2 1.03984 -0.00005 -0.00058 -0.00051 -0.00109 1.03875 D3 -1.08909 -0.00002 -0.00042 -0.00049 -0.00091 -1.09000 D4 -1.10966 0.00005 -0.00013 -0.00021 -0.00034 -1.11000 D5 3.11421 -0.00004 -0.00047 -0.00044 -0.00092 3.11330 D6 0.98528 -0.00001 -0.00031 -0.00042 -0.00074 0.98455 D7 0.99055 0.00005 -0.00025 0.00003 -0.00023 0.99032 D8 -1.06876 -0.00004 -0.00060 -0.00020 -0.00080 -1.06956 D9 3.08550 -0.00001 -0.00044 -0.00019 -0.00062 3.08487 D10 3.05664 -0.00003 -0.00440 0.00051 -0.00388 3.05276 D11 -1.02942 -0.00003 -0.00426 0.00023 -0.00403 -1.03345 D12 1.04431 -0.00001 -0.00487 0.00010 -0.00476 1.03955 D13 -1.09897 -0.00005 -0.00441 0.00052 -0.00389 -1.10286 D14 1.09815 -0.00005 -0.00427 0.00025 -0.00403 1.09412 D15 -3.11130 -0.00004 -0.00488 0.00011 -0.00477 -3.11607 D16 0.94300 -0.00000 -0.00413 0.00069 -0.00345 0.93955 D17 3.14012 -0.00000 -0.00399 0.00041 -0.00359 3.13653 D18 -1.06933 0.00001 -0.00460 0.00027 -0.00433 -1.07366 D19 -0.92225 -0.00000 -0.00344 0.00051 -0.00293 -0.92517 D20 -3.05991 0.00002 -0.00353 0.00070 -0.00283 -3.06274 D21 1.20534 -0.00002 -0.00375 0.00052 -0.00322 1.20211 D22 2.20801 -0.00004 0.01759 -0.00049 0.01709 2.22511 D23 -0.98058 0.00013 0.02029 -0.00059 0.01970 -0.96087 D24 0.03488 0.00000 0.01698 -0.00009 0.01688 0.05176 D25 3.12948 0.00017 0.01967 -0.00019 0.01949 -3.13422 D26 -2.05290 -0.00003 0.01869 -0.00015 0.01854 -2.03437 D27 1.04169 0.00013 0.02138 -0.00025 0.02115 1.06284 D28 -2.97686 -0.00007 -0.00380 -0.00532 -0.00912 -2.98599 D29 -0.99310 0.00000 -0.00322 -0.00365 -0.00688 -0.99997 D30 -0.80215 -0.00008 -0.00267 -0.00532 -0.00799 -0.81014 D31 1.18161 -0.00001 -0.00208 -0.00366 -0.00574 1.17587 D32 1.25504 -0.00007 -0.00415 -0.00519 -0.00934 1.24571 D33 -3.04438 -0.00000 -0.00356 -0.00353 -0.00709 -3.05147 D34 -3.12407 -0.00012 -0.00216 -0.00021 -0.00235 -3.12642 D35 -0.02813 0.00004 0.00045 -0.00029 0.00014 -0.02799 Item Value Threshold Converged? Maximum Force 0.000372 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.030226 0.010000 NO RMS Displacement 0.007327 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527146 0.000000 3 C 2.553567 1.541278 0.000000 4 C 3.902231 2.532003 1.535447 0.000000 5 O 4.867264 3.536066 2.439769 1.210290 0.000000 6 O 2.450907 1.432518 2.361147 2.867771 3.526265 7 N 2.973324 2.462129 1.454683 2.492394 2.817386 8 O 4.288651 2.886980 2.405510 1.356594 2.252271 9 H 1.097900 2.167481 3.502166 4.695272 5.672111 10 H 1.096108 2.173606 2.842563 4.217809 5.265050 11 H 1.092423 2.166755 2.782373 4.229843 5.005130 12 H 2.160535 1.098959 2.148818 2.691612 3.830680 13 H 2.758135 2.140502 1.099360 2.122606 3.075912 14 H 2.564101 1.962687 3.217147 3.764203 4.456023 15 H 3.940274 3.341658 2.028701 2.593805 2.568305 16 H 3.229534 2.607684 2.010719 2.728405 2.846612 17 H 5.225705 3.777711 3.232730 1.877617 2.279555 6 7 8 9 10 6 O 0.000000 7 N 2.812681 0.000000 8 O 3.376556 3.686124 0.000000 9 H 2.717734 3.957540 4.917086 0.000000 10 H 3.396795 3.395028 4.461994 1.768978 0.000000 11 H 2.732817 2.624309 4.900636 1.785243 1.776278 12 H 2.079777 3.390808 2.488335 2.515587 2.484976 13 H 3.305745 2.091200 2.638661 3.766963 2.599946 14 H 0.969194 3.664629 4.077593 2.415373 3.569461 15 H 3.664503 1.018585 3.876667 4.953539 4.233229 16 H 2.398523 1.019729 3.954598 4.036180 3.915249 17 H 4.043095 4.365783 0.976187 5.823827 5.436234 11 12 13 14 15 11 H 0.000000 12 H 3.070494 0.000000 13 H 3.087445 2.447865 0.000000 14 H 2.927683 2.379532 4.054570 0.000000 15 H 3.590219 4.150549 2.443719 4.570743 0.000000 16 H 2.807413 3.598772 2.921107 3.228582 1.622368 17 H 5.799118 3.384257 3.507835 4.735991 4.406924 16 17 16 H 0.000000 17 H 4.539522 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 6 0 2.470935 -0.183598 -0.563853 2 6 0 1.080826 -0.556008 -0.052891 3 6 0 -0.013067 0.408265 -0.552004 4 6 0 -1.404364 -0.075907 -0.119028 5 8 0 -2.221141 0.596806 0.468454 6 8 0 1.006366 -0.495602 1.376415 7 7 0 0.272044 1.768457 -0.122245 8 8 0 -1.656308 -1.348152 -0.516852 9 1 0 3.223535 -0.867833 -0.150571 10 1 0 2.518979 -0.262532 -1.656059 11 1 0 2.721885 0.840677 -0.278770 12 1 0 0.819500 -1.566600 -0.396582 13 1 0 -0.003361 0.367936 -1.650581 14 1 0 1.726694 -1.034006 1.737783 15 1 0 -0.531810 2.357304 -0.333418 16 1 0 0.342457 1.758367 0.894999 17 1 0 -2.559505 -1.553430 -0.208573 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1440132 1.4813864 1.2941648 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.7866513876 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) = -438.262912863 A.U. after 10 cycles Convg = 0.5446D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000234070 RMS 0.000043312 Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 5.20D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00194 0.00231 0.00374 0.00676 0.01316 Eigenvalues --- 0.03705 0.04011 0.04321 0.04469 0.04738 Eigenvalues --- 0.05346 0.05486 0.05560 0.05881 0.06628 Eigenvalues --- 0.07501 0.15591 0.15910 0.16001 0.16029 Eigenvalues --- 0.16052 0.16118 0.16823 0.17404 0.18042 Eigenvalues --- 0.19776 0.20727 0.24830 0.27690 0.28140 Eigenvalues --- 0.31466 0.33748 0.34423 0.34590 0.34634 Eigenvalues --- 0.34743 0.35373 0.36832 0.41578 0.44011 Eigenvalues --- 0.44274 0.51466 0.53779 0.72805 1.01832 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: 1.12789 -0.02810 -0.04189 -0.13444 0.08812 DIIS coeff's: 0.00945 0.00658 -0.02979 0.00521 0.00036 DIIS coeff's: -0.00651 0.00224 0.00089 Cosine: 0.706 > 0.500 Length: 2.366 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00389396 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88589 -0.00000 -0.00003 0.00001 -0.00002 2.88587 R2 2.07473 0.00001 0.00000 0.00004 0.00004 2.07477 R3 2.07134 -0.00000 -0.00001 -0.00001 -0.00002 2.07133 R4 2.06438 -0.00000 0.00004 -0.00004 -0.00001 2.06437 R5 2.91259 -0.00005 0.00012 -0.00010 0.00002 2.91261 R6 2.70707 -0.00004 0.00002 -0.00012 -0.00010 2.70697 R7 2.07673 0.00001 0.00009 -0.00007 0.00002 2.07675 R8 2.90157 -0.00006 0.00024 -0.00029 -0.00006 2.90152 R9 2.74895 -0.00008 -0.00053 -0.00007 -0.00060 2.74835 R10 2.07749 -0.00001 0.00000 -0.00004 -0.00004 2.07745 R11 2.28712 -0.00004 -0.00013 -0.00008 -0.00021 2.28690 R12 2.56359 0.00023 0.00085 0.00007 0.00092 2.56452 R13 1.83151 -0.00001 0.00001 -0.00002 -0.00000 1.83151 R14 1.92485 -0.00005 -0.00006 -0.00006 -0.00012 1.92472 R15 1.92701 -0.00006 -0.00005 -0.00008 -0.00014 1.92687 R16 1.84473 -0.00017 -0.00027 -0.00001 -0.00028 1.84444 A1 1.92416 -0.00000 0.00000 -0.00005 -0.00005 1.92411 A2 1.93449 0.00001 -0.00012 0.00012 0.00001 1.93450 A3 1.92884 -0.00001 0.00006 -0.00005 0.00001 1.92884 A4 1.87566 -0.00000 0.00005 -0.00007 -0.00002 1.87564 A5 1.90566 0.00001 -0.00000 0.00006 0.00005 1.90571 A6 1.89387 0.00000 0.00002 -0.00001 0.00001 1.89388 A7 1.96614 0.00001 0.00008 -0.00001 0.00007 1.96621 A8 1.95074 0.00002 -0.00002 0.00022 0.00021 1.95095 A9 1.91354 -0.00000 -0.00002 0.00017 0.00015 1.91368 A10 1.83364 -0.00004 -0.00004 -0.00033 -0.00036 1.83328 A11 1.88103 0.00000 -0.00013 0.00000 -0.00013 1.88090 A12 1.91607 0.00000 0.00013 -0.00008 0.00004 1.91612 A13 1.93318 -0.00004 -0.00102 -0.00009 -0.00111 1.93207 A14 1.92860 -0.00002 0.00017 -0.00014 0.00004 1.92864 A15 1.86961 0.00002 -0.00040 0.00013 -0.00027 1.86933 A16 1.97049 0.00007 0.00043 0.00036 0.00077 1.97126 A17 1.85273 -0.00001 0.00026 -0.00012 0.00010 1.85284 A18 1.90476 -0.00001 0.00060 -0.00014 0.00045 1.90521 A19 2.18110 0.00011 0.00104 0.00009 0.00113 2.18223 A20 1.96201 -0.00008 -0.00103 -0.00007 -0.00110 1.96091 A21 2.13919 -0.00003 -0.00003 -0.00003 -0.00005 2.13914 A22 1.88595 -0.00001 0.00002 -0.00009 -0.00007 1.88588 A23 1.90141 0.00001 0.00034 0.00005 0.00039 1.90180 A24 1.87443 0.00001 -0.00002 0.00012 0.00010 1.87454 A25 1.84111 -0.00000 -0.00040 0.00019 -0.00021 1.84089 A26 1.85088 -0.00001 -0.00009 0.00013 0.00004 1.85091 D1 3.09864 -0.00001 0.00010 -0.00004 0.00005 3.09869 D2 1.03875 0.00002 0.00010 0.00023 0.00033 1.03908 D3 -1.09000 -0.00000 -0.00003 0.00007 0.00003 -1.08997 D4 -1.11000 -0.00001 0.00008 -0.00009 -0.00000 -1.11000 D5 3.11330 0.00002 0.00009 0.00019 0.00028 3.11357 D6 0.98455 -0.00000 -0.00005 0.00002 -0.00002 0.98452 D7 0.99032 -0.00001 0.00007 -0.00005 0.00002 0.99034 D8 -1.06956 0.00002 0.00007 0.00023 0.00030 -1.06927 D9 3.08487 -0.00000 -0.00006 0.00006 -0.00000 3.08487 D10 3.05276 -0.00002 0.00090 -0.00036 0.00054 3.05330 D11 -1.03345 0.00002 0.00082 -0.00008 0.00075 -1.03270 D12 1.03955 0.00000 0.00140 -0.00024 0.00115 1.04070 D13 -1.10286 -0.00001 0.00091 -0.00031 0.00059 -1.10226 D14 1.09412 0.00003 0.00083 -0.00003 0.00081 1.09493 D15 -3.11607 0.00001 0.00141 -0.00019 0.00121 -3.11486 D16 0.93955 -0.00003 0.00097 -0.00057 0.00040 0.93996 D17 3.13653 0.00001 0.00089 -0.00028 0.00061 3.13715 D18 -1.07366 -0.00000 0.00147 -0.00044 0.00101 -1.07264 D19 -0.92517 -0.00000 0.00200 0.00003 0.00203 -0.92315 D20 -3.06274 -0.00000 0.00193 0.00013 0.00206 -3.06067 D21 1.20211 0.00001 0.00205 0.00034 0.00238 1.20450 D22 2.22511 -0.00000 -0.00968 0.00017 -0.00951 2.21560 D23 -0.96087 -0.00001 -0.01012 -0.00008 -0.01020 -0.97108 D24 0.05176 0.00001 -0.00945 0.00016 -0.00928 0.04248 D25 -3.13422 -0.00000 -0.00989 -0.00009 -0.00997 3.13899 D26 -2.03437 -0.00001 -0.01053 0.00020 -0.01034 -2.04471 D27 1.06284 -0.00002 -0.01097 -0.00005 -0.01103 1.05180 D28 -2.98599 -0.00000 -0.00015 -0.00132 -0.00147 -2.98745 D29 -0.99997 0.00000 -0.00045 -0.00102 -0.00147 -1.00144 D30 -0.81014 -0.00002 -0.00102 -0.00129 -0.00232 -0.81246 D31 1.17587 -0.00002 -0.00133 -0.00098 -0.00233 1.17355 D32 1.24571 -0.00000 -0.00011 -0.00131 -0.00143 1.24428 D33 -3.05147 0.00000 -0.00042 -0.00101 -0.00143 -3.05289 D34 -3.12642 0.00002 0.00041 0.00040 0.00080 -3.12562 D35 -0.02799 0.00002 -0.00001 0.00016 0.00016 -0.02782 Item Value Threshold Converged? Maximum Force 0.000234 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.017651 0.010000 NO RMS Displacement 0.003894 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527137 0.000000 3 C 2.553624 1.541288 0.000000 4 C 3.901609 2.531017 1.535417 0.000000 5 O 4.865115 3.532450 2.440350 1.210177 0.000000 6 O 2.451031 1.432467 2.360786 2.865778 3.518178 7 N 2.972863 2.461913 1.454366 2.492744 2.819117 8 O 4.290056 2.890004 2.404996 1.357083 2.252576 9 H 1.097919 2.167452 3.502202 4.694327 5.668359 10 H 1.096098 2.173595 2.842633 4.217601 5.265082 11 H 1.092419 2.166749 2.782455 4.229385 5.003425 12 H 2.160644 1.098970 2.148737 2.690420 3.826897 13 H 2.758488 2.140289 1.099341 2.122645 3.079536 14 H 2.563395 1.962596 3.216774 3.762736 4.447880 15 H 3.939614 3.341675 2.028644 2.595575 2.574615 16 H 3.229946 2.608180 2.010462 2.727847 2.843803 17 H 5.226289 3.779267 3.232312 1.877956 2.279919 6 7 8 9 10 6 O 0.000000 7 N 2.812614 0.000000 8 O 3.382815 3.686114 0.000000 9 H 2.718021 3.957231 4.919783 0.000000 10 H 3.396863 3.394317 4.461072 1.768969 0.000000 11 H 2.732866 2.623934 4.902011 1.785288 1.776273 12 H 2.079772 3.390495 2.491168 2.515667 2.485098 13 H 3.305304 2.091236 2.633102 3.767134 2.600348 14 H 0.969194 3.663775 4.085419 2.414895 3.569023 15 H 3.664884 1.018519 3.875964 4.953094 4.232109 16 H 2.399205 1.019656 3.957138 4.036867 3.915347 17 H 4.047313 4.366264 0.976036 5.825237 5.435059 11 12 13 14 15 11 H 0.000000 12 H 3.070574 0.000000 13 H 3.088199 2.447119 0.000000 14 H 2.926314 2.380368 4.054163 0.000000 15 H 3.589470 4.150511 2.443502 4.570425 0.000000 16 H 2.807766 3.599163 2.921120 3.228432 1.622126 17 H 5.799981 3.385111 3.503620 4.741766 4.407447 16 17 16 H 0.000000 17 H 4.541879 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 6 0 2.470623 -0.188847 -0.562426 2 6 0 1.079948 -0.557183 -0.050081 3 6 0 -0.012703 0.406144 -0.553751 4 6 0 -1.403861 -0.075302 -0.117408 5 8 0 -2.217112 0.596608 0.475624 6 8 0 1.004879 -0.489929 1.378835 7 7 0 0.274400 1.767800 -0.131085 8 8 0 -1.660369 -1.345456 -0.520629 9 1 0 3.222241 -0.872218 -0.145892 10 1 0 2.518804 -0.272796 -1.654243 11 1 0 2.722816 0.836384 -0.281929 12 1 0 0.817267 -1.568986 -0.389183 13 1 0 -0.003441 0.359728 -1.652073 14 1 0 1.725551 -1.025966 1.743023 15 1 0 -0.527891 2.357264 -0.346124 16 1 0 0.343713 1.763148 0.886201 17 1 0 -2.563088 -1.549814 -0.210820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1424067 1.4807131 1.2954374 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.7893257482 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) = -438.262912696 A.U. after 9 cycles Convg = 0.4335D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000106068 RMS 0.000022361 Step number 14 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.31D+00 RLast= 2.56D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00185 0.00231 0.00379 0.00696 0.01316 Eigenvalues --- 0.03611 0.04039 0.04321 0.04467 0.04717 Eigenvalues --- 0.05340 0.05487 0.05561 0.05922 0.06588 Eigenvalues --- 0.07518 0.15586 0.15841 0.15992 0.16023 Eigenvalues --- 0.16060 0.16108 0.16780 0.17386 0.18177 Eigenvalues --- 0.19779 0.20460 0.23940 0.27784 0.28166 Eigenvalues --- 0.31614 0.34407 0.34491 0.34598 0.34654 Eigenvalues --- 0.34740 0.35602 0.36966 0.41562 0.44007 Eigenvalues --- 0.44057 0.51411 0.52904 0.69500 1.01857 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: 1.03476 0.26992 -0.36693 0.00037 0.10086 DIIS coeff's: -0.03002 -0.01133 -0.00035 0.00660 -0.00200 DIIS coeff's: -0.00162 -0.00242 0.00214 Cosine: 0.986 > 0.500 Length: 0.989 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00206082 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88587 -0.00001 0.00002 -0.00004 -0.00002 2.88585 R2 2.07477 0.00000 -0.00000 0.00001 0.00001 2.07478 R3 2.07133 -0.00000 0.00001 -0.00001 -0.00000 2.07132 R4 2.06437 -0.00000 0.00001 -0.00001 -0.00001 2.06437 R5 2.91261 0.00004 -0.00005 0.00009 0.00004 2.91265 R6 2.70697 -0.00000 -0.00002 -0.00001 -0.00003 2.70693 R7 2.07675 0.00002 0.00004 -0.00001 0.00003 2.07678 R8 2.90152 -0.00011 -0.00007 -0.00013 -0.00020 2.90131 R9 2.74835 0.00006 0.00016 0.00002 0.00018 2.74854 R10 2.07745 -0.00003 -0.00009 0.00004 -0.00005 2.07740 R11 2.28690 0.00000 0.00005 -0.00000 0.00005 2.28696 R12 2.56452 -0.00001 -0.00015 0.00003 -0.00012 2.56440 R13 1.83151 0.00000 -0.00002 0.00001 -0.00000 1.83151 R14 1.92472 0.00001 0.00002 -0.00004 -0.00001 1.92471 R15 1.92687 0.00001 0.00000 -0.00004 -0.00003 1.92684 R16 1.84444 -0.00005 -0.00004 -0.00003 -0.00007 1.84437 A1 1.92411 0.00000 -0.00004 0.00007 0.00002 1.92413 A2 1.93450 0.00000 0.00011 -0.00007 0.00004 1.93454 A3 1.92884 -0.00001 -0.00007 -0.00003 -0.00010 1.92874 A4 1.87564 -0.00000 0.00001 -0.00003 -0.00001 1.87562 A5 1.90571 0.00000 -0.00003 0.00005 0.00001 1.90572 A6 1.89388 0.00000 0.00002 0.00001 0.00004 1.89392 A7 1.96621 -0.00001 -0.00013 0.00007 -0.00007 1.96614 A8 1.95095 -0.00002 -0.00005 -0.00005 -0.00010 1.95085 A9 1.91368 0.00001 -0.00002 -0.00003 -0.00004 1.91364 A10 1.83328 0.00004 0.00022 -0.00007 0.00015 1.83343 A11 1.88090 -0.00000 0.00002 0.00006 0.00008 1.88097 A12 1.91612 -0.00000 -0.00003 0.00002 -0.00001 1.91611 A13 1.93207 0.00002 0.00053 0.00002 0.00055 1.93262 A14 1.92864 -0.00001 -0.00019 0.00009 -0.00010 1.92854 A15 1.86933 0.00000 0.00015 0.00003 0.00018 1.86951 A16 1.97126 -0.00001 -0.00018 -0.00000 -0.00018 1.97107 A17 1.85284 -0.00000 -0.00009 -0.00002 -0.00011 1.85272 A18 1.90521 0.00001 -0.00021 -0.00012 -0.00033 1.90488 A19 2.18223 -0.00001 -0.00031 0.00003 -0.00028 2.18195 A20 1.96091 0.00000 0.00035 0.00002 0.00036 1.96127 A21 2.13914 0.00001 0.00000 -0.00005 -0.00005 2.13909 A22 1.88588 0.00002 -0.00004 0.00010 0.00007 1.88595 A23 1.90180 0.00001 0.00007 -0.00002 0.00005 1.90185 A24 1.87454 0.00001 0.00025 -0.00005 0.00020 1.87473 A25 1.84089 0.00001 0.00042 -0.00000 0.00041 1.84130 A26 1.85091 -0.00002 -0.00001 -0.00010 -0.00011 1.85080 D1 3.09869 0.00001 -0.00025 -0.00003 -0.00029 3.09840 D2 1.03908 -0.00002 -0.00041 0.00004 -0.00037 1.03871 D3 -1.08997 0.00000 -0.00033 0.00007 -0.00026 -1.09023 D4 -1.11000 0.00001 -0.00019 -0.00007 -0.00026 -1.11027 D5 3.11357 -0.00002 -0.00035 0.00000 -0.00034 3.11323 D6 0.98452 0.00000 -0.00027 0.00003 -0.00024 0.98429 D7 0.99034 0.00001 -0.00014 -0.00012 -0.00025 0.99009 D8 -1.06927 -0.00002 -0.00029 -0.00004 -0.00034 -1.06960 D9 3.08487 0.00000 -0.00021 -0.00002 -0.00023 3.08464 D10 3.05330 0.00000 -0.00060 0.00003 -0.00057 3.05273 D11 -1.03270 -0.00000 -0.00058 0.00011 -0.00048 -1.03317 D12 1.04070 -0.00000 -0.00086 0.00003 -0.00082 1.03988 D13 -1.10226 -0.00000 -0.00060 -0.00003 -0.00063 -1.10289 D14 1.09493 -0.00001 -0.00058 0.00004 -0.00054 1.09439 D15 -3.11486 -0.00001 -0.00085 -0.00003 -0.00088 -3.11575 D16 0.93996 0.00001 -0.00051 -0.00002 -0.00053 0.93943 D17 3.13715 0.00000 -0.00049 0.00006 -0.00043 3.13672 D18 -1.07264 0.00000 -0.00076 -0.00001 -0.00078 -1.07342 D19 -0.92315 0.00000 -0.00092 0.00006 -0.00085 -0.92400 D20 -3.06067 0.00001 -0.00087 0.00005 -0.00082 -3.06149 D21 1.20450 -0.00001 -0.00099 0.00001 -0.00098 1.20352 D22 2.21560 -0.00001 0.00496 0.00002 0.00498 2.22058 D23 -0.97108 0.00004 0.00574 0.00005 0.00578 -0.96529 D24 0.04248 -0.00001 0.00493 -0.00011 0.00483 0.04731 D25 3.13899 0.00005 0.00571 -0.00008 0.00563 -3.13857 D26 -2.04471 -0.00000 0.00535 0.00006 0.00541 -2.03930 D27 1.05180 0.00005 0.00613 0.00008 0.00621 1.05801 D28 -2.98745 -0.00002 -0.00168 -0.00031 -0.00199 -2.98944 D29 -1.00144 -0.00000 -0.00103 -0.00035 -0.00138 -1.00283 D30 -0.81246 -0.00002 -0.00126 -0.00022 -0.00148 -0.81394 D31 1.17355 0.00001 -0.00061 -0.00026 -0.00087 1.17268 D32 1.24428 -0.00002 -0.00161 -0.00033 -0.00195 1.24233 D33 -3.05289 0.00000 -0.00097 -0.00037 -0.00134 -3.05424 D34 -3.12562 -0.00004 -0.00046 0.00005 -0.00041 -3.12603 D35 -0.02782 0.00002 0.00029 0.00007 0.00036 -0.02747 Item Value Threshold Converged? Maximum Force 0.000106 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.008787 0.010000 YES RMS Displacement 0.002061 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5271 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4325 -DE/DX = 0.0 ! ! R7 R(2,12) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5354 -DE/DX = -0.0001 ! ! R9 R(3,7) 1.4544 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.0993 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2102 -DE/DX = 0.0 ! ! R12 R(4,8) 1.3571 -DE/DX = 0.0 ! ! R13 R(6,14) 0.9692 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0185 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0197 -DE/DX = 0.0 ! ! R16 R(8,17) 0.976 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.2432 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.8388 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.5145 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.466 -DE/DX = 0.0 ! ! A5 A(9,1,11) 109.1891 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.5115 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6554 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.7811 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.646 -DE/DX = 0.0 ! ! A10 A(3,2,6) 105.0392 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.7676 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7854 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6995 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.503 -DE/DX = 0.0 ! ! A15 A(2,3,13) 107.1048 -DE/DX = 0.0 ! ! A16 A(4,3,7) 112.9447 -DE/DX = 0.0 ! ! A17 A(4,3,13) 106.1597 -DE/DX = 0.0 ! ! A18 A(7,3,13) 109.1605 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.0324 -DE/DX = 0.0 ! ! A20 A(3,4,8) 112.3518 -DE/DX = 0.0 ! ! A21 A(5,4,8) 122.5635 -DE/DX = 0.0 ! ! A22 A(2,6,14) 108.053 -DE/DX = 0.0 ! ! A23 A(3,7,15) 108.9654 -DE/DX = 0.0 ! ! A24 A(3,7,16) 107.403 -DE/DX = 0.0 ! ! A25 A(15,7,16) 105.4753 -DE/DX = 0.0 ! ! A26 A(4,8,17) 106.0495 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 177.5419 -DE/DX = 0.0 ! ! D2 D(9,1,2,6) 59.5349 -DE/DX = 0.0 ! ! D3 D(9,1,2,12) -62.4504 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -63.5985 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) 178.3945 -DE/DX = 0.0 ! ! D6 D(10,1,2,12) 56.4091 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 56.7424 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -61.2646 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) 176.7501 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 174.9412 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -59.1691 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) 59.6277 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -63.155 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 62.7347 -DE/DX = 0.0 ! ! D15 D(6,2,3,13) -178.4685 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 53.8556 -DE/DX = 0.0 ! ! D17 D(12,2,3,7) 179.7454 -DE/DX = 0.0 ! ! D18 D(12,2,3,13) -61.4578 -DE/DX = 0.0 ! ! D19 D(1,2,6,14) -52.8925 -DE/DX = 0.0 ! ! D20 D(3,2,6,14) -175.3637 -DE/DX = 0.0 ! ! D21 D(12,2,6,14) 69.0128 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 126.9445 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) -55.6386 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 2.434 -DE/DX = 0.0 ! ! D25 D(7,3,4,8) -180.1491 -DE/DX = 0.0001 ! ! D26 D(13,3,4,5) -117.153 -DE/DX = 0.0 ! ! D27 D(13,3,4,8) 60.2639 -DE/DX = 0.0001 ! ! D28 D(2,3,7,15) -171.1685 -DE/DX = 0.0 ! ! D29 D(2,3,7,16) -57.3783 -DE/DX = 0.0 ! ! D30 D(4,3,7,15) -46.5508 -DE/DX = 0.0 ! ! D31 D(4,3,7,16) 67.2394 -DE/DX = 0.0 ! ! D32 D(13,3,7,15) 71.292 -DE/DX = 0.0 ! ! D33 D(13,3,7,16) -174.9179 -DE/DX = 0.0 ! ! D34 D(3,4,8,17) -179.0846 -DE/DX = 0.0 ! ! D35 D(5,4,8,17) -1.5942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527137 0.000000 3 C 2.553624 1.541288 0.000000 4 C 3.901609 2.531017 1.535417 0.000000 5 O 4.865115 3.532450 2.440350 1.210177 0.000000 6 O 2.451031 1.432467 2.360786 2.865778 3.518178 7 N 2.972863 2.461913 1.454366 2.492744 2.819117 8 O 4.290056 2.890004 2.404996 1.357083 2.252576 9 H 1.097919 2.167452 3.502202 4.694327 5.668359 10 H 1.096098 2.173595 2.842633 4.217601 5.265082 11 H 1.092419 2.166749 2.782455 4.229385 5.003425 12 H 2.160644 1.098970 2.148737 2.690420 3.826897 13 H 2.758488 2.140289 1.099341 2.122645 3.079536 14 H 2.563395 1.962596 3.216774 3.762736 4.447880 15 H 3.939614 3.341675 2.028644 2.595575 2.574615 16 H 3.229946 2.608180 2.010462 2.727847 2.843803 17 H 5.226289 3.779267 3.232312 1.877956 2.279919 6 7 8 9 10 6 O 0.000000 7 N 2.812614 0.000000 8 O 3.382815 3.686114 0.000000 9 H 2.718021 3.957231 4.919783 0.000000 10 H 3.396863 3.394317 4.461072 1.768969 0.000000 11 H 2.732866 2.623934 4.902011 1.785288 1.776273 12 H 2.079772 3.390495 2.491168 2.515667 2.485098 13 H 3.305304 2.091236 2.633102 3.767134 2.600348 14 H 0.969194 3.663775 4.085419 2.414895 3.569023 15 H 3.664884 1.018519 3.875964 4.953094 4.232109 16 H 2.399205 1.019656 3.957138 4.036867 3.915347 17 H 4.047313 4.366264 0.976036 5.825237 5.435059 11 12 13 14 15 11 H 0.000000 12 H 3.070574 0.000000 13 H 3.088199 2.447119 0.000000 14 H 2.926314 2.380368 4.054163 0.000000 15 H 3.589470 4.150511 2.443502 4.570425 0.000000 16 H 2.807766 3.599163 2.921120 3.228432 1.622126 17 H 5.799981 3.385111 3.503620 4.741766 4.407447 16 17 16 H 0.000000 17 H 4.541879 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 6 0 2.470623 -0.188847 -0.562426 2 6 0 1.079948 -0.557183 -0.050081 3 6 0 -0.012703 0.406144 -0.553751 4 6 0 -1.403861 -0.075302 -0.117408 5 8 0 -2.217112 0.596608 0.475624 6 8 0 1.004879 -0.489929 1.378835 7 7 0 0.274400 1.767800 -0.131085 8 8 0 -1.660369 -1.345456 -0.520629 9 1 0 3.222241 -0.872218 -0.145892 10 1 0 2.518804 -0.272796 -1.654243 11 1 0 2.722816 0.836384 -0.281929 12 1 0 0.817267 -1.568986 -0.389183 13 1 0 -0.003441 0.359728 -1.652073 14 1 0 1.725551 -1.025966 1.743023 15 1 0 -0.527891 2.357264 -0.346124 16 1 0 0.343713 1.763148 0.886201 17 1 0 -2.563088 -1.549814 -0.210820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1424067 1.4807131 1.2954374 ********************************************************************** 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 -- -19.19650 -19.15183 -19.13925 -14.31050 -10.31554 Alpha occ. eigenvalues -- -10.24483 -10.22825 -10.17872 -1.10409 -1.02527 Alpha occ. eigenvalues -- -1.01418 -0.88700 -0.76342 -0.70802 -0.62361 Alpha occ. eigenvalues -- -0.58200 -0.52678 -0.50181 -0.48063 -0.47354 Alpha occ. eigenvalues -- -0.44531 -0.43479 -0.41755 -0.40698 -0.38639 Alpha occ. eigenvalues -- -0.37950 -0.36089 -0.33304 -0.31803 -0.27973 Alpha occ. eigenvalues -- -0.27209 -0.24187 Alpha virt. eigenvalues -- 0.01089 0.06216 0.07459 0.11775 0.12567 Alpha virt. eigenvalues -- 0.13889 0.15875 0.17093 0.18058 0.18915 Alpha virt. eigenvalues -- 0.21057 0.23289 0.23975 0.25275 0.26948 Alpha virt. eigenvalues -- 0.33694 0.38020 0.52091 0.53552 0.54877 Alpha virt. eigenvalues -- 0.55967 0.58528 0.60611 0.63540 0.65768 Alpha virt. eigenvalues -- 0.65932 0.68373 0.72972 0.74371 0.76067 Alpha virt. eigenvalues -- 0.77775 0.81436 0.82134 0.85315 0.86531 Alpha virt. eigenvalues -- 0.87866 0.89275 0.90389 0.90808 0.92373 Alpha virt. eigenvalues -- 0.93667 0.95970 0.97111 1.00264 1.01894 Alpha virt. eigenvalues -- 1.04102 1.07234 1.08786 1.10582 1.14850 Alpha virt. eigenvalues -- 1.19136 1.28970 1.31933 1.35775 1.40264 Alpha virt. eigenvalues -- 1.43035 1.46908 1.52967 1.59030 1.60096 Alpha virt. eigenvalues -- 1.65164 1.67891 1.71125 1.77056 1.78666 Alpha virt. eigenvalues -- 1.79596 1.81048 1.82524 1.85134 1.87660 Alpha virt. eigenvalues -- 1.88705 1.94631 1.97789 2.01855 2.03537 Alpha virt. eigenvalues -- 2.08279 2.12505 2.16155 2.18750 2.20039 Alpha virt. eigenvalues -- 2.21731 2.26674 2.36331 2.38629 2.41229 Alpha virt. eigenvalues -- 2.44556 2.47680 2.52345 2.55205 2.63293 Alpha virt. eigenvalues -- 2.66172 2.69144 2.71192 2.78248 2.89756 Alpha virt. eigenvalues -- 2.90822 2.99575 3.10907 3.72149 3.80046 Alpha virt. eigenvalues -- 3.94054 4.13379 4.21719 4.38904 4.46978 Alpha virt. eigenvalues -- 4.64307 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.461647 2 C 0.136192 3 C -0.063280 4 C 0.571001 5 O -0.466737 6 O -0.636283 7 N -0.710898 8 O -0.570845 9 H 0.130374 10 H 0.145923 11 H 0.184557 12 H 0.141030 13 H 0.164076 14 H 0.396109 15 H 0.309499 16 H 0.321628 17 H 0.409298 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000791 2 C 0.277221 3 C 0.100795 4 C 0.571001 5 O -0.466737 6 O -0.240174 7 N -0.079770 8 O -0.161547 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): = 1007.6747 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9900 Y= -2.1042 Z= -0.6003 Tot= 2.4017 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H9N1O3\MILO\21-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_threonine_3488\\0,1\C,1.6326572693 ,-1.9002785261,0.4234789451\C,1.0884306476,-0.4847192111,0.2441601147\ C,-0.4513076954,-0.4307418723,0.2872939208\C,-0.9452793367,1.021880461 ,0.2291004125\O,-1.7559582202,1.4488167001,-0.5615028952\O,1.444031264 3,0.0639699132,-1.030378609\N,-1.0197980504,-1.2652813875,-0.759388444 9\O,-0.4101077,1.7887699027,1.2125364297\H,2.7276006179,-1.8993780728, 0.3427022136\H,1.3761547909,-2.2941163658,1.4136959282\H,1.2172877112, -2.5689325694,-0.333983644\H,1.4692856599,0.1620021273,1.0469283624\H, -0.7611675973,-0.8202457329,1.267510818\H,2.4041846788,-0.0168332765,- 1.1348451694\H,-2.0237763316,-1.1001612841,-0.8056918729\H,-0.64823989 81,-0.9338413761,-1.6492145399\H,-0.7934713413,2.6791790263,1.09917725 56\\Version=IA64L-G03RevC.02\State=1-A\HF=-438.2629127\RMSD=4.335e-09\ RMSF=3.866e-05\Dipole=0.7370316,0.104374,0.5819909\PG=C01 [X(C4H9N1O3) ]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 4 minutes 57.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:10:18 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13592.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15330. 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_threonine_3488 ---------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.6326572693,-1.9002785261,0.4234789451 C,0,1.0884306476,-0.4847192111,0.2441601147 C,0,-0.4513076954,-0.4307418723,0.2872939208 C,0,-0.9452793367,1.021880461,0.2291004125 O,0,-1.7559582202,1.4488167001,-0.5615028952 O,0,1.4440312643,0.0639699132,-1.030378609 N,0,-1.0197980504,-1.2652813875,-0.7593884449 O,0,-0.4101077,1.7887699027,1.2125364297 H,0,2.7276006179,-1.8993780728,0.3427022136 H,0,1.3761547909,-2.2941163658,1.4136959282 H,0,1.2172877112,-2.5689325694,-0.333983644 H,0,1.4692856599,0.1620021273,1.0469283624 H,0,-0.7611675973,-0.8202457329,1.267510818 H,0,2.4041846788,-0.0168332765,-1.1348451694 H,0,-2.0237763316,-1.1001612841,-0.8056918729 H,0,-0.6482398981,-0.9338413761,-1.6492145399 H,0,-0.7934713413,2.6791790263,1.0991772556 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527137 0.000000 3 C 2.553624 1.541288 0.000000 4 C 3.901609 2.531017 1.535417 0.000000 5 O 4.865115 3.532450 2.440350 1.210177 0.000000 6 O 2.451031 1.432467 2.360786 2.865778 3.518178 7 N 2.972863 2.461913 1.454366 2.492744 2.819117 8 O 4.290056 2.890004 2.404996 1.357083 2.252576 9 H 1.097919 2.167452 3.502202 4.694327 5.668359 10 H 1.096098 2.173595 2.842633 4.217601 5.265082 11 H 1.092419 2.166749 2.782455 4.229385 5.003425 12 H 2.160644 1.098970 2.148737 2.690420 3.826897 13 H 2.758488 2.140289 1.099341 2.122645 3.079536 14 H 2.563395 1.962596 3.216774 3.762736 4.447880 15 H 3.939614 3.341675 2.028644 2.595575 2.574615 16 H 3.229946 2.608180 2.010462 2.727847 2.843803 17 H 5.226289 3.779267 3.232312 1.877956 2.279919 6 7 8 9 10 6 O 0.000000 7 N 2.812614 0.000000 8 O 3.382815 3.686114 0.000000 9 H 2.718021 3.957231 4.919783 0.000000 10 H 3.396863 3.394317 4.461072 1.768969 0.000000 11 H 2.732866 2.623934 4.902011 1.785288 1.776273 12 H 2.079772 3.390495 2.491168 2.515667 2.485098 13 H 3.305304 2.091236 2.633102 3.767134 2.600348 14 H 0.969194 3.663775 4.085419 2.414895 3.569023 15 H 3.664884 1.018519 3.875964 4.953094 4.232109 16 H 2.399205 1.019656 3.957138 4.036867 3.915347 17 H 4.047313 4.366264 0.976036 5.825237 5.435059 11 12 13 14 15 11 H 0.000000 12 H 3.070574 0.000000 13 H 3.088199 2.447119 0.000000 14 H 2.926314 2.380368 4.054163 0.000000 15 H 3.589470 4.150511 2.443502 4.570425 0.000000 16 H 2.807766 3.599163 2.921120 3.228432 1.622126 17 H 5.799981 3.385111 3.503620 4.741766 4.407447 16 17 16 H 0.000000 17 H 4.541879 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 6 0 2.470623 -0.188847 -0.562426 2 6 0 1.079948 -0.557183 -0.050081 3 6 0 -0.012703 0.406144 -0.553751 4 6 0 -1.403861 -0.075302 -0.117408 5 8 0 -2.217112 0.596608 0.475624 6 8 0 1.004879 -0.489929 1.378835 7 7 0 0.274400 1.767800 -0.131085 8 8 0 -1.660369 -1.345456 -0.520629 9 1 0 3.222241 -0.872218 -0.145892 10 1 0 2.518804 -0.272796 -1.654243 11 1 0 2.722816 0.836384 -0.281929 12 1 0 0.817267 -1.568986 -0.389183 13 1 0 -0.003441 0.359728 -1.652073 14 1 0 1.725551 -1.025966 1.743023 15 1 0 -0.527891 2.357264 -0.346124 16 1 0 0.343713 1.763148 0.886201 17 1 0 -2.563088 -1.549814 -0.210820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1424067 1.4807131 1.2954374 117 basis functions, 174 primitive gaussians, 117 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.7893257482 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) = -435.425313047 A.U. after 12 cycles Convg = 0.3513D-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 C Isotropic = 184.4443 Anisotropy = 31.1722 XX= 199.4233 YX= 2.7193 ZX= -12.4438 XY= 4.6730 YY= 168.0784 ZY= -6.4416 XZ= -6.5646 YZ= -4.5287 ZZ= 185.8311 Eigenvalues: 166.4876 181.6195 205.2257 2 C Isotropic = 141.6353 Anisotropy = 35.3225 XX= 134.5534 YX= -0.7940 ZX= 0.6887 XY= 1.1836 YY= 126.0247 ZY= -4.6857 XZ= 4.1656 YZ= -5.5397 ZZ= 164.3278 Eigenvalues: 125.3255 134.3968 165.1836 3 C Isotropic = 151.9256 Anisotropy = 19.0202 XX= 158.5234 YX= 10.5769 ZX= -2.5501 XY= 1.4194 YY= 157.9223 ZY= -0.9110 XZ= -4.2365 YZ= -0.8736 ZZ= 139.3312 Eigenvalues: 138.7478 152.4233 164.6058 4 C Isotropic = 46.6115 Anisotropy = 89.0375 XX= 49.2198 YX= -53.5709 ZX= 4.4433 XY= -70.5990 YY= -3.0464 ZY= -14.4221 XZ= -0.9086 YZ= -26.5914 ZZ= 93.6612 Eigenvalues: -46.1456 80.0102 105.9699 5 O Isotropic = -61.8728 Anisotropy = 567.5524 XX= -133.3361 YX= -44.6952 ZX= 168.9191 XY= -19.3002 YY= -221.9980 ZY= -197.0584 XZ= 176.6926 YZ= -193.6131 ZZ= 169.7157 Eigenvalues: -313.1859 -188.9280 316.4955 6 O Isotropic = 297.4459 Anisotropy = 68.2754 XX= 325.0732 YX= -24.2716 ZX= 6.8626 XY= -32.3456 YY= 274.2811 ZY= -48.6249 XZ= -7.2924 YZ= -21.1569 ZZ= 292.9834 Eigenvalues: 241.1487 308.2261 342.9628 7 N Isotropic = 255.3587 Anisotropy = 25.4106 XX= 250.2803 YX= 1.0675 ZX= 17.9662 XY= -8.0433 YY= 260.6148 ZY= -3.8501 XZ= 17.9629 YZ= -0.9273 ZZ= 255.1810 Eigenvalues: 234.5562 259.2209 272.2991 8 O Isotropic = 169.4102 Anisotropy = 169.1996 XX= 62.1070 YX= -17.9615 ZX= 54.8728 XY= 101.7316 YY= 267.9199 ZY= -15.4712 XZ= 96.5452 YZ= 31.0502 ZZ= 178.2038 Eigenvalues: 19.9954 206.0253 282.2100 9 H Isotropic = 31.1559 Anisotropy = 10.2341 XX= 35.4837 YX= -4.6280 ZX= 1.0039 XY= -3.9690 YY= 29.7183 ZY= -1.1293 XZ= 0.6698 YZ= -1.6650 ZZ= 28.2657 Eigenvalues: 26.8545 28.6346 37.9786 10 H Isotropic = 30.6934 Anisotropy = 10.9931 XX= 29.8191 YX= -0.7790 ZX= -4.2367 XY= -0.8425 YY= 26.0089 ZY= 0.1994 XZ= -3.2538 YZ= 0.7519 ZZ= 36.2522 Eigenvalues: 25.8321 28.2259 38.0221 11 H Isotropic = 29.4772 Anisotropy = 7.4000 XX= 31.2691 YX= 2.9626 ZX= -0.4399 XY= 1.6787 YY= 32.6159 ZY= 1.3179 XZ= -0.3394 YZ= 1.0338 ZZ= 24.5466 Eigenvalues: 24.2988 29.7222 34.4105 12 H Isotropic = 27.5677 Anisotropy = 6.8463 XX= 27.2940 YX= 1.8715 ZX= 0.1230 XY= 1.2039 YY= 29.9832 ZY= 2.5296 XZ= 1.1783 YZ= 3.6861 ZZ= 25.4260 Eigenvalues: 23.8467 26.7246 32.1319 13 H Isotropic = 28.9322 Anisotropy = 7.0739 XX= 26.7449 YX= 0.7176 ZX= 0.5015 XY= 0.6196 YY= 26.5337 ZY= 0.9090 XZ= 0.8368 YZ= 0.3175 ZZ= 33.5180 Eigenvalues: 25.9622 27.1863 33.6481 14 H Isotropic = 32.8719 Anisotropy = 19.0274 XX= 34.1831 YX= -7.7272 ZX= 5.4258 XY= -7.5165 YY= 29.6827 ZY= -5.4150 XZ= 5.9017 YZ= -5.5399 ZZ= 34.7499 Eigenvalues: 23.8458 29.2130 45.5568 15 H Isotropic = 31.4345 Anisotropy = 16.7986 XX= 32.6053 YX= -7.0298 ZX= 3.3813 XY= -7.0703 YY= 36.6261 ZY= -1.3674 XZ= 2.5457 YZ= -2.8421 ZZ= 25.0723 Eigenvalues: 24.0317 27.6383 42.6336 16 H Isotropic = 30.7799 Anisotropy = 12.9551 XX= 24.6541 YX= -1.9136 ZX= 2.4789 XY= -1.5740 YY= 29.6021 ZY= 2.5924 XZ= 2.8582 YZ= 3.7560 ZZ= 38.0836 Eigenvalues: 23.2334 29.6897 39.4166 17 H Isotropic = 26.6921 Anisotropy = 13.6312 XX= 30.9748 YX= 5.3526 ZX= 0.1337 XY= 8.5385 YY= 25.5574 ZY= -3.0485 XZ= 1.0451 YZ= -1.6302 ZZ= 23.5440 Eigenvalues: 19.5227 24.7740 35.7795 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 -- -19.16062 -19.10826 -19.10795 -14.28845 -10.30258 Alpha occ. eigenvalues -- -10.23163 -10.21486 -10.16551 -1.14383 -1.05287 Alpha occ. eigenvalues -- -1.04916 -0.91417 -0.78556 -0.72948 -0.63876 Alpha occ. eigenvalues -- -0.59536 -0.53805 -0.52041 -0.48696 -0.47809 Alpha occ. eigenvalues -- -0.45508 -0.44567 -0.42727 -0.41078 -0.38966 Alpha occ. eigenvalues -- -0.38358 -0.36398 -0.32983 -0.31792 -0.28217 Alpha occ. eigenvalues -- -0.26890 -0.23583 Alpha virt. eigenvalues -- 0.02616 0.10232 0.11644 0.16101 0.16837 Alpha virt. eigenvalues -- 0.17091 0.19416 0.20644 0.21692 0.22920 Alpha virt. eigenvalues -- 0.24587 0.26183 0.26925 0.28671 0.30836 Alpha virt. eigenvalues -- 0.37351 0.46664 0.69578 0.70663 0.72578 Alpha virt. eigenvalues -- 0.75328 0.75560 0.77290 0.80599 0.82059 Alpha virt. eigenvalues -- 0.84216 0.88004 0.93100 0.96851 0.98269 Alpha virt. eigenvalues -- 1.01903 1.04675 1.06191 1.08188 1.10420 Alpha virt. eigenvalues -- 1.10906 1.13557 1.17956 1.28118 1.31436 Alpha virt. eigenvalues -- 1.36303 1.41153 1.47296 1.54082 1.58726 Alpha virt. eigenvalues -- 1.59990 1.63352 1.65299 1.66486 1.69575 Alpha virt. eigenvalues -- 1.74644 1.85043 1.95651 1.98832 2.01920 Alpha virt. eigenvalues -- 2.04041 2.04713 2.06471 2.07072 2.10469 Alpha virt. eigenvalues -- 2.14440 2.21382 2.25494 2.25913 2.31428 Alpha virt. eigenvalues -- 2.36717 2.37588 2.41942 2.44770 2.49034 Alpha virt. eigenvalues -- 2.52347 2.58947 2.64108 2.66938 2.70172 Alpha virt. eigenvalues -- 2.72139 2.73985 2.78314 2.81880 2.94142 Alpha virt. eigenvalues -- 2.99883 3.04421 3.13860 3.27443 3.49275 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.402714 2 C 0.047019 3 C -0.149360 4 C 0.670774 5 O -0.503140 6 O -0.478858 7 N -0.485308 8 O -0.478540 9 H 0.128463 10 H 0.145597 11 H 0.183144 12 H 0.165556 13 H 0.207385 14 H 0.259426 15 H 0.199943 16 H 0.208000 17 H 0.282611 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054490 2 C 0.212576 3 C 0.058025 4 C 0.670774 5 O -0.503140 6 O -0.219432 7 N -0.077365 8 O -0.195929 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): = 1006.9098 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8229 Y= -2.0968 Z= -0.5020 Tot= 2.3077 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H9N1O3\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_threonine_3488\\0,1 \C,0,1.6326572693,-1.9002785261,0.4234789451\C,0,1.0884306476,-0.48471 92111,0.2441601147\C,0,-0.4513076954,-0.4307418723,0.2872939208\C,0,-0 .9452793367,1.021880461,0.2291004125\O,0,-1.7559582202,1.4488167001,-0 .5615028952\O,0,1.4440312643,0.0639699132,-1.030378609\N,0,-1.01979805 04,-1.2652813875,-0.7593884449\O,0,-0.4101077,1.7887699027,1.212536429 7\H,0,2.7276006179,-1.8993780728,0.3427022136\H,0,1.3761547909,-2.2941 163658,1.4136959282\H,0,1.2172877112,-2.5689325694,-0.333983644\H,0,1. 4692856599,0.1620021273,1.0469283624\H,0,-0.7611675973,-0.8202457329,1 .267510818\H,0,2.4041846788,-0.0168332765,-1.1348451694\H,0,-2.0237763 316,-1.1001612841,-0.8056918729\H,0,-0.6482398981,-0.9338413761,-1.649 2145399\H,0,-0.7934713413,2.6791790263,1.0991772556\\Version=IA64L-G03 RevC.02\State=1-A\HF=-435.425313\RMSD=3.513e-09\Dipole=0.7024745,0.164 9754,0.551052\PG=C01 [X(C4H9N1O3)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 27.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:10:46 2006.