Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24953.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24954. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------ N_N_dimethylglycine_4271 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.2366 -2.0018 -0.4324 O 2.4207 0.0489 -0.6798 C 1.6876 -0.907 -0.4846 C 0.2481 -0.7913 -0.342 N -0.3458 0.5789 -0.2294 C -1.8316 0.5851 -0.3695 C 0.0905 1.365 0.9612 H 1.7686 -2.7358 -0.3017 H -0.1547 -1.2865 -1.2307 H -0.0657 -1.3829 0.5232 H -2.1496 0.0949 -1.2916 H -2.2194 1.605 -0.4171 H -2.3135 0.0756 0.4692 H -0.3027 2.3829 0.923 H -0.2428 0.898 1.8906 H 1.1736 1.4709 1.0115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2259 estimate D2E/DX2 ! ! R2 R(1,8) 0.8803 estimate D2E/DX2 ! ! R3 R(2,3) 1.2204 estimate D2E/DX2 ! ! R4 R(3,4) 1.4512 estimate D2E/DX2 ! ! R5 R(4,5) 1.4976 estimate D2E/DX2 ! ! R6 R(4,9) 1.0942 estimate D2E/DX2 ! ! R7 R(4,10) 1.0941 estimate D2E/DX2 ! ! R8 R(5,6) 1.4924 estimate D2E/DX2 ! ! R9 R(5,7) 1.4919 estimate D2E/DX2 ! ! R10 R(6,11) 1.0916 estimate D2E/DX2 ! ! R11 R(6,12) 1.0922 estimate D2E/DX2 ! ! R12 R(6,13) 1.0933 estimate D2E/DX2 ! ! R13 R(7,14) 1.0919 estimate D2E/DX2 ! ! R14 R(7,15) 1.0922 estimate D2E/DX2 ! ! R15 R(7,16) 1.0894 estimate D2E/DX2 ! ! A1 A(3,1,8) 120.8583 estimate D2E/DX2 ! ! A2 A(1,3,2) 115.9336 estimate D2E/DX2 ! ! A3 A(1,3,4) 120.7486 estimate D2E/DX2 ! ! A4 A(2,3,4) 123.3095 estimate D2E/DX2 ! ! A5 A(3,4,5) 118.2754 estimate D2E/DX2 ! ! A6 A(3,4,9) 104.4344 estimate D2E/DX2 ! ! A7 A(3,4,10) 108.6088 estimate D2E/DX2 ! ! A8 A(5,4,9) 109.2171 estimate D2E/DX2 ! ! A9 A(5,4,10) 108.7551 estimate D2E/DX2 ! ! A10 A(9,4,10) 106.9766 estimate D2E/DX2 ! ! A11 A(4,5,6) 113.0511 estimate D2E/DX2 ! ! A12 A(4,5,7) 115.2206 estimate D2E/DX2 ! ! A13 A(6,5,7) 111.3383 estimate D2E/DX2 ! ! A14 A(5,6,11) 111.5581 estimate D2E/DX2 ! ! A15 A(5,6,12) 111.1905 estimate D2E/DX2 ! ! A16 A(5,6,13) 111.4005 estimate D2E/DX2 ! ! A17 A(11,6,12) 106.2055 estimate D2E/DX2 ! ! A18 A(11,6,13) 108.079 estimate D2E/DX2 ! ! A19 A(12,6,13) 108.1868 estimate D2E/DX2 ! ! A20 A(5,7,14) 110.9758 estimate D2E/DX2 ! ! A21 A(5,7,15) 111.3789 estimate D2E/DX2 ! ! A22 A(5,7,16) 112.2598 estimate D2E/DX2 ! ! A23 A(14,7,15) 108.5709 estimate D2E/DX2 ! ! A24 A(14,7,16) 105.6058 estimate D2E/DX2 ! ! A25 A(15,7,16) 107.7978 estimate D2E/DX2 ! ! D1 D(8,1,3,2) -179.4409 estimate D2E/DX2 ! ! D2 D(8,1,3,4) -0.4548 estimate D2E/DX2 ! ! D3 D(1,3,4,5) 171.8968 estimate D2E/DX2 ! ! D4 D(1,3,4,9) -66.4769 estimate D2E/DX2 ! ! D5 D(1,3,4,10) 47.4016 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -9.1942 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 112.4321 estimate D2E/DX2 ! ! D8 D(2,3,4,10) -133.6894 estimate D2E/DX2 ! ! D9 D(3,4,5,6) 168.1854 estimate D2E/DX2 ! ! D10 D(3,4,5,7) -62.2058 estimate D2E/DX2 ! ! D11 D(9,4,5,6) 49.0261 estimate D2E/DX2 ! ! D12 D(9,4,5,7) 178.6348 estimate D2E/DX2 ! ! D13 D(10,4,5,6) -67.3914 estimate D2E/DX2 ! ! D14 D(10,4,5,7) 62.2173 estimate D2E/DX2 ! ! D15 D(4,5,6,11) -54.0259 estimate D2E/DX2 ! ! D16 D(4,5,6,12) -172.3855 estimate D2E/DX2 ! ! D17 D(4,5,6,13) 66.8523 estimate D2E/DX2 ! ! D18 D(7,5,6,11) 174.4148 estimate D2E/DX2 ! ! D19 D(7,5,6,12) 56.0552 estimate D2E/DX2 ! ! D20 D(7,5,6,13) -64.707 estimate D2E/DX2 ! ! D21 D(4,5,7,14) 174.3249 estimate D2E/DX2 ! ! D22 D(4,5,7,15) -64.5862 estimate D2E/DX2 ! ! D23 D(4,5,7,16) 56.4053 estimate D2E/DX2 ! ! D24 D(6,5,7,14) -55.2342 estimate D2E/DX2 ! ! D25 D(6,5,7,15) 65.8547 estimate D2E/DX2 ! ! D26 D(6,5,7,16) -173.1538 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.073757 0.000000 3 C 1.225852 1.220362 0.000000 4 C 2.329724 2.353771 1.451166 0.000000 5 N 3.656503 2.852592 2.531352 1.497613 0.000000 6 C 4.821437 4.297191 3.824183 2.494070 1.492403 7 C 4.228854 3.139241 3.130982 2.524440 1.491925 8 H 0.880263 2.884917 1.839707 2.468729 3.932321 9 H 2.620544 2.952875 2.023550 1.094193 2.125756 10 H 2.568422 3.111181 2.077547 1.094090 2.119793 11 H 4.936915 4.611297 4.047117 2.726913 2.148539 12 H 5.732816 4.901121 4.645358 3.440414 2.144409 13 H 5.082508 4.871711 4.228952 2.823359 2.147835 14 H 5.245069 3.928541 4.094640 3.461091 2.141098 15 H 4.466833 3.797652 3.553315 2.842397 2.146354 16 H 3.908256 2.537290 2.856032 2.793933 2.155011 6 7 8 9 10 6 C 0.000000 7 C 2.464442 0.000000 8 H 4.898409 4.607331 0.000000 9 H 2.656416 3.448913 2.581200 0.000000 10 H 2.790760 2.786969 2.423934 1.758800 0.000000 11 H 1.091645 3.421449 4.934071 2.427262 3.133693 12 H 1.092177 2.700546 5.895762 3.644956 3.801333 13 H 1.093268 2.771973 5.016154 3.066821 2.680064 14 H 2.690758 1.091873 5.656082 4.257326 3.794372 15 H 2.780332 1.092228 4.696425 3.810816 2.665268 16 H 3.423891 1.089427 4.446892 3.794087 3.149361 11 12 13 14 15 11 H 0.000000 12 H 1.746432 0.000000 13 H 1.768517 1.770154 0.000000 14 H 3.681092 2.464698 3.094008 0.000000 15 H 3.795689 3.119660 2.642824 1.773349 0.000000 16 H 4.270984 3.683929 3.794841 1.737538 1.762731 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.422946 -0.524356 0.334859 2 8 0 1.492058 1.022156 -0.686032 3 6 0 1.380684 -0.033579 -0.084116 4 6 0 0.110145 -0.704360 0.120004 5 7 0 -1.144668 0.025657 -0.247914 6 6 0 -2.350420 -0.853720 -0.259068 7 6 0 -1.396280 1.282280 0.515911 8 1 0 2.418529 -1.288577 0.771676 9 1 0 0.184407 -1.617257 -0.478629 10 1 0 0.042950 -1.013696 1.167300 11 1 0 -2.203955 -1.727196 -0.897250 12 1 0 -3.219702 -0.326748 -0.658444 13 1 0 -2.596873 -1.205559 0.746271 14 1 0 -2.270350 1.808080 0.126396 15 1 0 -1.557389 1.077946 1.576691 16 1 0 -0.569743 1.987290 0.434384 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3226188 1.5956689 1.3671132 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2696455976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -362.986825507 A.U. after 15 cycles Convg = 0.5024D-08 -V/T = 2.0077 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20552 -19.10260 -14.33366 -10.30630 -10.23160 Alpha occ. eigenvalues -- -10.20793 -10.19674 -1.16873 -1.00264 -0.90305 Alpha occ. eigenvalues -- -0.75749 -0.70109 -0.69300 -0.61930 -0.52438 Alpha occ. eigenvalues -- -0.50510 -0.47425 -0.45082 -0.43899 -0.42749 Alpha occ. eigenvalues -- -0.40110 -0.39109 -0.37239 -0.36638 -0.36119 Alpha occ. eigenvalues -- -0.29849 -0.24880 -0.20970 Alpha virt. eigenvalues -- 0.02645 0.06027 0.08177 0.12919 0.13794 Alpha virt. eigenvalues -- 0.14736 0.15754 0.16875 0.17777 0.19298 Alpha virt. eigenvalues -- 0.20369 0.23384 0.23688 0.28153 0.36272 Alpha virt. eigenvalues -- 0.40158 0.48652 0.51979 0.54117 0.55560 Alpha virt. eigenvalues -- 0.56281 0.57854 0.59726 0.64612 0.66221 Alpha virt. eigenvalues -- 0.69109 0.73990 0.79377 0.79901 0.80400 Alpha virt. eigenvalues -- 0.81691 0.84181 0.86540 0.87989 0.88799 Alpha virt. eigenvalues -- 0.90591 0.91837 0.92952 0.94654 0.96288 Alpha virt. eigenvalues -- 0.98252 1.00611 1.02012 1.05051 1.07857 Alpha virt. eigenvalues -- 1.12834 1.19032 1.28788 1.34209 1.35396 Alpha virt. eigenvalues -- 1.41196 1.42558 1.43738 1.49048 1.62703 Alpha virt. eigenvalues -- 1.65591 1.70896 1.73615 1.78931 1.81425 Alpha virt. eigenvalues -- 1.84339 1.86120 1.89409 1.92376 1.94283 Alpha virt. eigenvalues -- 1.97216 2.00856 2.03048 2.04813 2.08619 Alpha virt. eigenvalues -- 2.11753 2.16871 2.20581 2.22927 2.26995 Alpha virt. eigenvalues -- 2.38668 2.48037 2.54586 2.55258 2.58542 Alpha virt. eigenvalues -- 2.63775 2.67544 2.68090 2.77322 2.88581 Alpha virt. eigenvalues -- 2.92450 3.06525 3.22173 3.90394 4.00402 Alpha virt. eigenvalues -- 4.16862 4.24820 4.29879 4.33193 4.51972 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.453492 2 O -0.467142 3 C 0.533208 4 C -0.224436 5 N -0.368920 6 C -0.297594 7 C -0.316090 8 H 0.407145 9 H 0.171289 10 H 0.126726 11 H 0.149097 12 H 0.160608 13 H 0.122093 14 H 0.154251 15 H 0.113966 16 H 0.189291 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.046347 2 O -0.467142 3 C 0.533208 4 C 0.073579 5 N -0.368920 6 C 0.134204 7 C 0.141417 8 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 900.0728 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1768 Y= -3.8716 Z= 2.5656 Tot= 4.7913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.154758350 RMS 0.026557695 Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00401 0.00469 0.00476 0.01412 0.01868 Eigenvalues --- 0.01990 0.03995 0.04490 0.06448 0.06881 Eigenvalues --- 0.06929 0.07038 0.07047 0.10941 0.13818 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17951 0.18609 0.22101 Eigenvalues --- 0.24998 0.25000 0.32629 0.33188 0.33240 Eigenvalues --- 0.34333 0.34344 0.34438 0.34556 0.34562 Eigenvalues --- 0.34597 0.34623 0.34879 0.38093 0.76876 Eigenvalues --- 0.92837 0.952231000.000001000.000001000.00000 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 --- 1000.00000 Quadratic step=5.575D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.296D-01. Angle between NR and scaled steps= 35.22 degrees. Angle between quadratic step and forces= 25.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05491837 RMS(Int)= 0.00122128 Iteration 2 RMS(Cart)= 0.00260044 RMS(Int)= 0.00019717 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00019707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31652 0.15476 0.00000 0.14628 0.14628 2.46280 R2 1.66346 0.12021 0.00000 0.13381 0.13381 1.79726 R3 2.30615 0.00811 0.00000 0.00750 0.00750 2.31365 R4 2.74231 0.04599 0.00000 0.09009 0.09009 2.83239 R5 2.83008 -0.03336 0.00000 -0.07317 -0.07317 2.75691 R6 2.06773 0.00436 0.00000 0.00922 0.00922 2.07695 R7 2.06753 0.01216 0.00000 0.02570 0.02570 2.09322 R8 2.82023 -0.02517 0.00000 -0.05453 -0.05453 2.76570 R9 2.81933 -0.02455 0.00000 -0.05314 -0.05314 2.76619 R10 2.06291 0.00274 0.00000 0.00575 0.00575 2.06866 R11 2.06392 0.00120 0.00000 0.00252 0.00252 2.06644 R12 2.06598 0.00878 0.00000 0.01852 0.01852 2.08450 R13 2.06334 0.00155 0.00000 0.00325 0.00325 2.06659 R14 2.06401 0.00987 0.00000 0.02077 0.02077 2.08478 R15 2.05872 0.00177 0.00000 0.00370 0.00370 2.06242 A1 2.10938 -0.01387 0.00000 -0.04791 -0.04791 2.06147 A2 2.02342 0.03129 0.00000 0.08242 0.08242 2.10584 A3 2.10746 -0.02917 0.00000 -0.07684 -0.07684 2.03062 A4 2.15216 -0.00212 0.00000 -0.00557 -0.00557 2.14658 A5 2.06430 -0.01736 0.00000 -0.04899 -0.04886 2.01544 A6 1.82272 0.01221 0.00000 0.04025 0.03983 1.86256 A7 1.89558 0.00257 0.00000 0.00654 0.00675 1.90233 A8 1.90620 -0.00310 0.00000 -0.01777 -0.01744 1.88875 A9 1.89813 0.01040 0.00000 0.03435 0.03455 1.93268 A10 1.86709 -0.00412 0.00000 -0.01303 -0.01312 1.85397 A11 1.97311 -0.00375 0.00000 -0.01493 -0.01492 1.95819 A12 2.01098 -0.00450 0.00000 -0.01751 -0.01749 1.99349 A13 1.94322 0.00549 0.00000 0.01423 0.01398 1.95720 A14 1.94706 -0.00622 0.00000 -0.02150 -0.02162 1.92544 A15 1.94064 -0.00838 0.00000 -0.02961 -0.02970 1.91094 A16 1.94431 0.00682 0.00000 0.02427 0.02441 1.96872 A17 1.85364 0.00649 0.00000 0.02106 0.02070 1.87433 A18 1.88633 0.00068 0.00000 0.00359 0.00369 1.89003 A19 1.88822 0.00094 0.00000 0.00332 0.00348 1.89169 A20 1.93689 -0.00777 0.00000 -0.02764 -0.02782 1.90907 A21 1.94393 0.00565 0.00000 0.02006 0.02021 1.96413 A22 1.95930 -0.01023 0.00000 -0.03505 -0.03520 1.92410 A23 1.89492 0.00076 0.00000 0.00210 0.00221 1.89713 A24 1.84317 0.00856 0.00000 0.02854 0.02804 1.87121 A25 1.88143 0.00366 0.00000 0.01411 0.01427 1.89569 D1 -3.13183 -0.00043 0.00000 -0.00297 -0.00295 -3.13479 D2 -0.00794 -0.00050 0.00000 -0.00249 -0.00250 -0.01044 D3 3.00017 0.00293 0.00000 0.01341 0.01369 3.01386 D4 -1.16024 -0.00244 0.00000 -0.00892 -0.00929 -1.16953 D5 0.82731 -0.00014 0.00000 -0.00155 -0.00148 0.82583 D6 -0.16047 0.00318 0.00000 0.01475 0.01505 -0.14542 D7 1.96231 -0.00220 0.00000 -0.00758 -0.00793 1.95438 D8 -2.33332 0.00010 0.00000 -0.00020 -0.00013 -2.33345 D9 2.93539 0.00096 0.00000 0.00795 0.00823 2.94362 D10 -1.08570 0.00108 0.00000 -0.00227 -0.00175 -1.08745 D11 0.85567 -0.00067 0.00000 0.00293 0.00248 0.85815 D12 3.11777 -0.00055 0.00000 -0.00729 -0.00750 3.11027 D13 -1.17620 0.00016 0.00000 0.00914 0.00894 -1.16726 D14 1.08590 0.00028 0.00000 -0.00108 -0.00103 1.08486 D15 -0.94293 -0.00323 0.00000 -0.01695 -0.01681 -0.95974 D16 -3.00869 -0.00182 0.00000 -0.00990 -0.01016 -3.01886 D17 1.16679 -0.00193 0.00000 -0.01040 -0.01043 1.15636 D18 3.04411 0.00146 0.00000 0.00817 0.00841 3.05253 D19 0.97835 0.00287 0.00000 0.01522 0.01506 0.99340 D20 -1.12935 0.00277 0.00000 0.01472 0.01479 -1.11456 D21 3.04254 0.00186 0.00000 0.01034 0.01064 3.05318 D22 -1.12724 0.00134 0.00000 0.00771 0.00777 -1.11947 D23 0.98446 0.00290 0.00000 0.01556 0.01534 0.99980 D24 -0.96402 -0.00241 0.00000 -0.01357 -0.01336 -0.97738 D25 1.14938 -0.00293 0.00000 -0.01620 -0.01623 1.13315 D26 -3.02210 -0.00137 0.00000 -0.00834 -0.00866 -3.03077 Item Value Threshold Converged? Maximum Force 0.154758 0.002500 NO RMS Force 0.026558 0.001667 NO Maximum Displacement 0.225422 0.010000 NO RMS Displacement 0.055842 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.196503 0.000000 3 C 1.303258 1.224331 0.000000 4 C 2.383017 2.396638 1.498837 0.000000 5 N 3.669518 2.813105 2.501196 1.458893 0.000000 6 C 4.806581 4.238061 3.784125 2.425608 1.463548 7 C 4.198655 3.034645 3.040727 2.454211 1.463806 8 H 0.951069 3.037074 1.941947 2.468674 3.899494 9 H 2.690680 3.021607 2.098130 1.099074 2.082999 10 H 2.597125 3.165192 2.134075 1.107687 2.121224 11 H 4.904964 4.551163 4.002152 2.649991 2.110214 12 H 5.707499 4.800038 4.577340 3.363528 2.098951 13 H 5.083613 4.846132 4.222301 2.777850 2.147067 14 H 5.215193 3.800798 3.996147 3.383839 2.097894 15 H 4.443025 3.725429 3.494047 2.793135 2.144228 16 H 3.832013 2.363622 2.699604 2.701685 2.106982 6 7 8 9 10 6 C 0.000000 7 C 2.428872 0.000000 8 H 4.816758 4.548574 0.000000 9 H 2.573728 3.381173 2.585817 0.000000 10 H 2.754265 2.752013 2.376879 1.765005 0.000000 11 H 1.094688 3.376776 4.830464 2.318256 3.089420 12 H 1.093512 2.653238 5.814113 3.559024 3.761241 13 H 1.103068 2.761165 4.936887 3.004398 2.650793 14 H 2.644638 1.093593 5.597829 4.174068 3.755941 15 H 2.765859 1.103219 4.634995 3.765200 2.634527 16 H 3.372221 1.091386 4.371415 3.703609 3.098483 11 12 13 14 15 11 H 0.000000 12 H 1.763435 0.000000 13 H 1.781299 1.781418 0.000000 14 H 3.629172 2.396639 3.073158 0.000000 15 H 3.777898 3.095980 2.643302 1.785096 0.000000 16 H 4.196456 3.625755 3.776376 1.758815 1.782385 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.438565 -0.582718 0.325104 2 8 0 1.432393 1.100042 -0.665128 3 6 0 1.362871 0.011928 -0.108207 4 6 0 0.070563 -0.719436 0.095657 5 7 0 -1.134648 0.029846 -0.242590 6 6 0 -2.324597 -0.821644 -0.273578 7 6 0 -1.339028 1.234290 0.563804 8 1 0 2.343307 -1.429589 0.747323 9 1 0 0.109445 -1.613767 -0.542012 10 1 0 0.024447 -1.085731 1.140009 11 1 0 -2.171181 -1.664624 -0.954893 12 1 0 -3.174791 -0.246818 -0.651089 13 1 0 -2.589166 -1.222739 0.719339 14 1 0 -2.208680 1.779975 0.187135 15 1 0 -1.499667 1.006291 1.631185 16 1 0 -0.477691 1.898658 0.475269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2180796 1.6312916 1.3887258 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6911406984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.021589276 A.U. after 13 cycles Convg = 0.5793D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041946443 RMS 0.007526216 Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00401 0.00469 0.00476 0.01412 0.01967 Eigenvalues --- 0.02035 0.03995 0.04726 0.06513 0.06876 Eigenvalues --- 0.06906 0.07296 0.07330 0.10589 0.13638 Eigenvalues --- 0.15420 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16243 0.17872 0.18284 0.22203 Eigenvalues --- 0.24619 0.26779 0.32787 0.33186 0.33830 Eigenvalues --- 0.34306 0.34369 0.34425 0.34543 0.34565 Eigenvalues --- 0.34597 0.34624 0.34900 0.37396 0.72831 Eigenvalues --- 0.84392 1.002331000.000001000.000001000.00000 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 --- 1000.00000 DIIS coeff's: 1.30510 -0.30510 Cosine: 0.995 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.09615659 RMS(Int)= 0.00465112 Iteration 2 RMS(Cart)= 0.00577708 RMS(Int)= 0.00013584 Iteration 3 RMS(Cart)= 0.00002217 RMS(Int)= 0.00013463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013463 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.46280 0.04195 0.03161 0.01753 0.04913 2.51194 R2 1.79726 0.01974 0.02891 0.00073 0.02964 1.82690 R3 2.31365 -0.02301 0.00162 -0.02358 -0.02196 2.29170 R4 2.83239 0.01732 0.01947 0.02320 0.04267 2.87506 R5 2.75691 -0.00874 -0.01581 -0.00857 -0.02438 2.73253 R6 2.07695 0.00074 0.00199 -0.00001 0.00198 2.07893 R7 2.09322 0.00434 0.00555 0.00611 0.01167 2.10489 R8 2.76570 -0.00687 -0.01178 -0.00713 -0.01891 2.74679 R9 2.76619 -0.00492 -0.01148 -0.00201 -0.01349 2.75270 R10 2.06866 0.00088 0.00124 0.00110 0.00234 2.07100 R11 2.06644 0.00071 0.00055 0.00134 0.00189 2.06833 R12 2.08450 0.00324 0.00400 0.00467 0.00867 2.09317 R13 2.06659 0.00067 0.00070 0.00108 0.00178 2.06837 R14 2.08478 0.00349 0.00449 0.00483 0.00932 2.09410 R15 2.06242 -0.00050 0.00080 -0.00212 -0.00132 2.06110 A1 2.06147 -0.01796 -0.01035 -0.08890 -0.09925 1.96222 A2 2.10584 -0.00356 0.01781 -0.03361 -0.01580 2.09004 A3 2.03062 -0.00647 -0.01660 -0.00493 -0.02153 2.00909 A4 2.14658 0.01003 -0.00120 0.03844 0.03723 2.18382 A5 2.01544 -0.00214 -0.01056 0.00529 -0.00529 2.01015 A6 1.86256 0.00130 0.00861 -0.01248 -0.00404 1.85852 A7 1.90233 -0.00147 0.00146 -0.00893 -0.00750 1.89482 A8 1.88875 -0.00083 -0.00377 -0.00288 -0.00661 1.88215 A9 1.93268 0.00426 0.00747 0.02365 0.03117 1.96385 A10 1.85397 -0.00119 -0.00284 -0.00707 -0.00994 1.84403 A11 1.95819 -0.00167 -0.00322 -0.01682 -0.02049 1.93770 A12 1.99349 -0.00028 -0.00378 -0.00875 -0.01308 1.98040 A13 1.95720 0.00049 0.00302 -0.01441 -0.01202 1.94518 A14 1.92544 -0.00167 -0.00467 -0.00246 -0.00715 1.91829 A15 1.91094 -0.00150 -0.00642 0.00061 -0.00582 1.90512 A16 1.96872 0.00256 0.00527 0.00665 0.01197 1.98069 A17 1.87433 0.00163 0.00447 0.00426 0.00864 1.88297 A18 1.89003 -0.00033 0.00080 -0.00324 -0.00240 1.88762 A19 1.89169 -0.00068 0.00075 -0.00597 -0.00517 1.88652 A20 1.90907 -0.00174 -0.00601 -0.00290 -0.00897 1.90010 A21 1.96413 0.00161 0.00437 0.00203 0.00643 1.97056 A22 1.92410 -0.00243 -0.00761 -0.00061 -0.00826 1.91584 A23 1.89713 -0.00078 0.00048 -0.00981 -0.00932 1.88782 A24 1.87121 0.00233 0.00606 0.00690 0.01283 1.88403 A25 1.89569 0.00110 0.00308 0.00458 0.00770 1.90340 D1 -3.13479 -0.00039 -0.00064 -0.00373 -0.00445 -3.13923 D2 -0.01044 -0.00036 -0.00054 -0.00898 -0.00945 -0.01989 D3 3.01386 0.00146 0.00296 0.00898 0.01199 3.02585 D4 -1.16953 0.00001 -0.00201 -0.00045 -0.00253 -1.17205 D5 0.82583 -0.00142 -0.00032 -0.01942 -0.01966 0.80617 D6 -0.14542 0.00133 0.00325 0.00280 0.00606 -0.13936 D7 1.95438 -0.00012 -0.00171 -0.00663 -0.00846 1.94592 D8 -2.33345 -0.00155 -0.00003 -0.02559 -0.02559 -2.35903 D9 2.94362 -0.00016 0.00178 -0.14287 -0.14114 2.80248 D10 -1.08745 -0.00123 -0.00038 -0.18630 -0.18649 -1.27394 D11 0.85815 0.00016 0.00054 -0.12817 -0.12784 0.73030 D12 3.11027 -0.00091 -0.00162 -0.17160 -0.17320 2.93707 D13 -1.16726 -0.00027 0.00193 -0.13102 -0.12917 -1.29643 D14 1.08486 -0.00135 -0.00022 -0.17446 -0.17453 0.91033 D15 -0.95974 -0.00080 -0.00363 -0.03369 -0.03720 -0.99694 D16 -3.01886 -0.00089 -0.00220 -0.03780 -0.03998 -3.05884 D17 1.15636 -0.00067 -0.00225 -0.03504 -0.03722 1.11914 D18 3.05253 0.00062 0.00182 0.00583 0.00763 3.06016 D19 0.99340 0.00053 0.00325 0.00172 0.00484 0.99825 D20 -1.11456 0.00075 0.00320 0.00447 0.00761 -1.10695 D21 3.05318 0.00158 0.00230 0.03460 0.03696 3.09014 D22 -1.11947 0.00045 0.00168 0.02148 0.02317 -1.09630 D23 0.99980 0.00123 0.00331 0.02830 0.03154 1.03134 D24 -0.97738 -0.00058 -0.00289 -0.01003 -0.01285 -0.99023 D25 1.13315 -0.00171 -0.00351 -0.02315 -0.02664 1.10651 D26 -3.03077 -0.00093 -0.00187 -0.01632 -0.01827 -3.04903 Item Value Threshold Converged? Maximum Force 0.041946 0.002500 NO RMS Force 0.007526 0.001667 NO Maximum Displacement 0.414330 0.010000 NO RMS Displacement 0.097419 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.199418 0.000000 3 C 1.329259 1.212713 0.000000 4 C 2.407941 2.430727 1.521415 0.000000 5 N 3.685608 2.856251 2.505416 1.445993 0.000000 6 C 4.786664 4.233269 3.754505 2.389898 1.453539 7 C 4.270220 3.236822 3.122688 2.427029 1.456668 8 H 0.966756 3.013009 1.918868 2.393304 3.815684 9 H 2.706411 3.044833 2.115396 1.100123 2.067803 10 H 2.599715 3.195069 2.152789 1.113861 2.136673 11 H 4.843325 4.458855 3.923007 2.621965 2.097325 12 H 5.696907 4.808545 4.553722 3.332821 2.086810 13 H 5.080745 4.892601 4.225774 2.735461 2.150095 14 H 5.278696 3.978301 4.058618 3.357263 2.085925 15 H 4.546179 3.975855 3.617549 2.763062 2.146248 16 H 3.919237 2.634299 2.800935 2.679759 2.094336 6 7 8 9 10 6 C 0.000000 7 C 2.404840 0.000000 8 H 4.698444 4.480073 0.000000 9 H 2.476077 3.347630 2.509458 0.000000 10 H 2.806158 2.678261 2.270641 1.764165 0.000000 11 H 1.095926 3.354346 4.704278 2.228580 3.180309 12 H 1.094511 2.624694 5.703437 3.492335 3.793367 13 H 1.107656 2.744316 4.812116 2.848835 2.701597 14 H 2.617570 1.094535 5.527596 4.143141 3.698698 15 H 2.736698 1.108149 4.572778 3.685658 2.547379 16 H 3.347399 1.090687 4.322750 3.710731 2.985845 11 12 13 14 15 11 H 0.000000 12 H 1.770822 0.000000 13 H 1.784474 1.782621 0.000000 14 H 3.602808 2.358733 3.054919 0.000000 15 H 3.752194 3.058164 2.612631 1.783877 0.000000 16 H 4.172031 3.600020 3.756590 1.767289 1.790765 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.450286 -0.570012 0.367418 2 8 0 1.492969 1.061382 -0.754874 3 6 0 1.371873 0.035157 -0.120152 4 6 0 0.053541 -0.671194 0.158722 5 7 0 -1.130665 0.057572 -0.238079 6 6 0 -2.272813 -0.832551 -0.364400 7 6 0 -1.431422 1.190666 0.626516 8 1 0 2.232518 -1.377527 0.852303 9 1 0 0.076894 -1.612083 -0.410887 10 1 0 0.031215 -0.969814 1.231575 11 1 0 -2.047811 -1.628694 -1.083137 12 1 0 -3.128473 -0.266891 -0.746278 13 1 0 -2.571988 -1.305163 0.591651 14 1 0 -2.305499 1.716506 0.229668 15 1 0 -1.653302 0.890157 1.669808 16 1 0 -0.592010 1.887074 0.627379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1689434 1.5866247 1.3904293 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5425439255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.026269703 A.U. after 13 cycles Convg = 0.5758D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024397201 RMS 0.003759517 Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.88D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00469 0.00474 0.00506 0.01417 0.02005 Eigenvalues --- 0.02291 0.03990 0.04802 0.06511 0.06829 Eigenvalues --- 0.06936 0.07338 0.07400 0.10371 0.13270 Eigenvalues --- 0.14051 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16357 0.17669 0.18201 0.21747 Eigenvalues --- 0.24717 0.28595 0.32400 0.33266 0.34081 Eigenvalues --- 0.34304 0.34400 0.34510 0.34556 0.34596 Eigenvalues --- 0.34614 0.34773 0.35436 0.36469 0.60650 Eigenvalues --- 0.83233 1.005971000.000001000.000001000.00000 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 --- 1000.00000 DIIS coeff's: 0.89324 0.31626 -0.20950 Cosine: 0.946 > 0.840 Length: 0.712 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08482422 RMS(Int)= 0.00270279 Iteration 2 RMS(Cart)= 0.00360993 RMS(Int)= 0.00009294 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00009281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51194 0.02440 0.02540 0.01544 0.04084 2.55278 R2 1.82690 0.00539 0.02487 -0.00799 0.01688 1.84378 R3 2.29170 -0.01120 0.00392 -0.02197 -0.01806 2.27364 R4 2.87506 0.00446 0.01432 0.01000 0.02432 2.89937 R5 2.73253 -0.00152 -0.01273 0.00123 -0.01150 2.72103 R6 2.07893 -0.00038 0.00172 -0.00210 -0.00038 2.07855 R7 2.10489 0.00036 0.00414 0.00057 0.00471 2.10960 R8 2.74679 0.00283 -0.00940 0.01077 0.00137 2.74816 R9 2.75270 0.00029 -0.00969 0.00649 -0.00321 2.74950 R10 2.07100 -0.00013 0.00095 -0.00052 0.00044 2.07144 R11 2.06833 0.00025 0.00033 0.00093 0.00126 2.06959 R12 2.09317 0.00058 0.00295 0.00133 0.00429 2.09745 R13 2.06837 0.00001 0.00049 0.00014 0.00063 2.06900 R14 2.09410 0.00027 0.00336 0.00036 0.00372 2.09782 R15 2.06110 0.00136 0.00092 0.00187 0.00279 2.06389 A1 1.96222 -0.00368 0.00056 -0.05393 -0.05337 1.90885 A2 2.09004 0.00387 0.01895 -0.01378 0.00511 2.09515 A3 2.00909 -0.00365 -0.01380 -0.00414 -0.01800 1.99109 A4 2.18382 -0.00021 -0.00514 0.01834 0.01313 2.19695 A5 2.01015 -0.00638 -0.00967 -0.01756 -0.02718 1.98297 A6 1.85852 0.00205 0.00878 -0.00129 0.00750 1.86602 A7 1.89482 0.00066 0.00222 -0.01386 -0.01144 1.88338 A8 1.88215 0.00214 -0.00295 0.01756 0.01461 1.89675 A9 1.96385 0.00276 0.00391 0.01413 0.01782 1.98167 A10 1.84403 -0.00080 -0.00169 0.00243 0.00062 1.84465 A11 1.93770 0.00253 -0.00094 0.01359 0.01270 1.95039 A12 1.98040 -0.00389 -0.00227 -0.01386 -0.01619 1.96421 A13 1.94518 0.00164 0.00421 0.00603 0.01014 1.95532 A14 1.91829 0.00035 -0.00377 0.00487 0.00108 1.91936 A15 1.90512 0.00040 -0.00560 0.00697 0.00135 1.90646 A16 1.98069 0.00037 0.00384 0.00070 0.00459 1.98528 A17 1.88297 -0.00023 0.00341 -0.00157 0.00173 1.88470 A18 1.88762 -0.00027 0.00103 -0.00319 -0.00212 1.88550 A19 1.88652 -0.00066 0.00128 -0.00820 -0.00686 1.87966 A20 1.90010 0.00088 -0.00487 0.00909 0.00417 1.90427 A21 1.97056 -0.00012 0.00355 -0.00351 0.00008 1.97064 A22 1.91584 -0.00070 -0.00649 0.00096 -0.00558 1.91026 A23 1.88782 -0.00023 0.00146 -0.00500 -0.00350 1.88431 A24 1.88403 0.00010 0.00450 0.00050 0.00486 1.88889 A25 1.90340 0.00009 0.00217 -0.00193 0.00029 1.90368 D1 -3.13923 -0.00061 -0.00014 -0.01965 -0.01971 3.12424 D2 -0.01989 -0.00011 0.00048 0.00017 0.00057 -0.01932 D3 3.02585 -0.00031 0.00159 -0.00209 -0.00033 3.02552 D4 -1.17205 -0.00003 -0.00168 0.00849 0.00676 -1.16530 D5 0.80617 0.00037 0.00179 0.00418 0.00577 0.81195 D6 -0.13936 0.00028 0.00250 0.01845 0.02118 -0.11818 D7 1.94592 0.00056 -0.00076 0.02903 0.02827 1.97419 D8 -2.35903 0.00095 0.00271 0.02472 0.02728 -2.33175 D9 2.80248 0.00101 0.01679 0.11282 0.12975 2.93223 D10 -1.27394 0.00220 0.01954 0.12110 0.14087 -1.13308 D11 0.73030 0.00088 0.01417 0.11291 0.12707 0.85738 D12 2.93707 0.00206 0.01692 0.12119 0.13819 3.07526 D13 -1.29643 -0.00102 0.01566 0.09113 0.10654 -1.18989 D14 0.91033 0.00016 0.01842 0.09941 0.11765 1.02798 D15 -0.99694 -0.00101 0.00045 -0.01837 -0.01784 -1.01478 D16 -3.05884 -0.00117 0.00214 -0.02348 -0.02139 -3.08024 D17 1.11914 -0.00085 0.00179 -0.01845 -0.01663 1.10251 D18 3.06016 0.00089 0.00095 -0.01541 -0.01443 3.04573 D19 0.99825 0.00073 0.00264 -0.02052 -0.01797 0.98027 D20 -1.10695 0.00105 0.00229 -0.01549 -0.01321 -1.12016 D21 3.09014 -0.00092 -0.00172 -0.01615 -0.01774 3.07240 D22 -1.09630 -0.00069 -0.00084 -0.01845 -0.01925 -1.11555 D23 1.03134 -0.00115 -0.00015 -0.02265 -0.02283 1.00851 D24 -0.99023 0.00072 -0.00143 -0.00390 -0.00530 -0.99554 D25 1.10651 0.00096 -0.00056 -0.00621 -0.00681 1.09970 D26 -3.04903 0.00049 0.00014 -0.01040 -0.01039 -3.05943 Item Value Threshold Converged? Maximum Force 0.024397 0.002500 NO RMS Force 0.003760 0.001667 NO Maximum Displacement 0.362529 0.010000 NO RMS Displacement 0.085489 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.213566 0.000000 3 C 1.350871 1.203157 0.000000 4 C 2.422856 2.442380 1.534283 0.000000 5 N 3.685353 2.840340 2.489455 1.439907 0.000000 6 C 4.815743 4.257621 3.773769 2.395844 1.454263 7 C 4.186112 3.049989 3.000781 2.407595 1.454972 8 H 0.975688 3.005493 1.910777 2.350187 3.764435 9 H 2.718628 3.068195 2.132108 1.099924 2.073033 10 H 2.597200 3.190192 2.157243 1.116351 2.145607 11 H 4.927368 4.567984 4.003216 2.641138 2.098900 12 H 5.719157 4.820917 4.561914 3.336824 2.088911 13 H 5.088872 4.877728 4.224056 2.742720 2.155663 14 H 5.205346 3.808400 3.952543 3.343481 2.087710 15 H 4.442150 3.762144 3.482327 2.750924 2.146345 16 H 3.786978 2.352812 2.622046 2.643628 2.089983 6 7 8 9 10 6 C 0.000000 7 C 2.412314 0.000000 8 H 4.665456 4.391526 0.000000 9 H 2.549829 3.347824 2.463364 0.000000 10 H 2.779043 2.720913 2.214533 1.766415 0.000000 11 H 1.096159 3.359270 4.706443 2.313260 3.142731 12 H 1.095178 2.628428 5.666814 3.553886 3.774656 13 H 1.109924 2.765071 4.771211 2.954883 2.665626 14 H 2.633312 1.094866 5.445356 4.151384 3.735238 15 H 2.743961 1.110116 4.481127 3.723526 2.595761 16 H 3.351767 1.092163 4.208106 3.660282 3.035973 11 12 13 14 15 11 H 0.000000 12 H 1.772666 0.000000 13 H 1.785129 1.780551 0.000000 14 H 3.612889 2.372214 3.085660 0.000000 15 H 3.761964 3.054306 2.634555 1.783474 0.000000 16 H 4.171264 3.608121 3.772290 1.771871 1.793755 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.442981 -0.617751 0.331452 2 8 0 1.467599 1.102747 -0.662728 3 6 0 1.350973 0.031201 -0.128148 4 6 0 0.033450 -0.721273 0.099760 5 7 0 -1.135252 0.041594 -0.254501 6 6 0 -2.329191 -0.787850 -0.292108 7 6 0 -1.311991 1.214738 0.587781 8 1 0 2.169571 -1.457132 0.746969 9 1 0 0.068034 -1.624284 -0.527302 10 1 0 0.024693 -1.086410 1.154672 11 1 0 -2.194383 -1.605808 -1.009280 12 1 0 -3.178719 -0.182390 -0.625477 13 1 0 -2.595980 -1.232026 0.689453 14 1 0 -2.171349 1.789031 0.226641 15 1 0 -1.494283 0.958793 1.652497 16 1 0 -0.424905 1.848206 0.519830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2146944 1.6267917 1.3912825 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.3866134332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.027416170 A.U. after 13 cycles Convg = 0.5792D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009742280 RMS 0.001783961 Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.84D-01 RLast= 3.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00470 0.00475 0.00630 0.01422 0.02036 Eigenvalues --- 0.02266 0.03985 0.05027 0.06517 0.06800 Eigenvalues --- 0.06957 0.07311 0.07389 0.10268 0.13585 Eigenvalues --- 0.15493 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16050 0.16537 0.17729 0.18699 0.22680 Eigenvalues --- 0.25024 0.29288 0.31795 0.33372 0.33896 Eigenvalues --- 0.34334 0.34405 0.34438 0.34522 0.34565 Eigenvalues --- 0.34599 0.34624 0.35320 0.35929 0.54446 Eigenvalues --- 0.82302 0.998471000.000001000.000001000.00000 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 --- 1000.00000 DIIS coeff's: 0.62183 0.44608 -0.00596 -0.06194 Cosine: 0.897 > 0.710 Length: 0.854 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04922924 RMS(Int)= 0.00085906 Iteration 2 RMS(Cart)= 0.00116840 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55278 0.00974 -0.00305 0.01310 0.01005 2.56283 R2 1.84378 -0.00269 0.00392 -0.00499 -0.00107 1.84271 R3 2.27364 0.00041 0.00580 -0.00687 -0.00107 2.27257 R4 2.89937 0.00047 -0.00072 0.00243 0.00171 2.90108 R5 2.72103 0.00328 -0.00184 0.00762 0.00578 2.72681 R6 2.07855 -0.00001 0.00085 -0.00109 -0.00024 2.07831 R7 2.10960 -0.00068 0.00060 -0.00188 -0.00128 2.10832 R8 2.74816 0.00045 -0.00518 0.00784 0.00266 2.75082 R9 2.74950 0.00385 -0.00300 0.01033 0.00734 2.75684 R10 2.07144 -0.00005 0.00035 -0.00055 -0.00020 2.07124 R11 2.06959 -0.00029 -0.00019 -0.00023 -0.00042 2.06916 R12 2.09745 -0.00080 0.00011 -0.00142 -0.00131 2.09615 R13 2.06900 -0.00005 0.00009 -0.00021 -0.00012 2.06887 R14 2.09782 -0.00067 0.00051 -0.00176 -0.00125 2.09657 R15 2.06389 -0.00133 -0.00092 -0.00066 -0.00157 2.06232 A1 1.90885 0.00389 0.01048 0.00309 0.01356 1.92241 A2 2.09515 0.00119 0.00210 0.00356 0.00564 2.10079 A3 1.99109 -0.00131 0.00059 -0.00548 -0.00491 1.98617 A4 2.19695 0.00011 -0.00278 0.00190 -0.00090 2.19604 A5 1.98297 0.00450 0.00689 0.00075 0.00767 1.99064 A6 1.86602 -0.00214 -0.00064 -0.00589 -0.00664 1.85939 A7 1.88338 -0.00062 0.00424 -0.00373 0.00058 1.88396 A8 1.89675 -0.00085 -0.00705 0.00710 0.00008 1.89683 A9 1.98167 -0.00200 -0.00248 -0.00177 -0.00413 1.97754 A10 1.84465 0.00082 -0.00172 0.00348 0.00182 1.84646 A11 1.95039 -0.00158 -0.00712 0.00490 -0.00227 1.94812 A12 1.96421 0.00297 0.00415 0.00288 0.00705 1.97126 A13 1.95532 -0.00150 -0.00379 0.00066 -0.00325 1.95207 A14 1.91936 0.00005 -0.00223 0.00324 0.00100 1.92036 A15 1.90646 0.00007 -0.00274 0.00393 0.00118 1.90764 A16 1.98528 -0.00081 0.00059 -0.00401 -0.00340 1.98188 A17 1.88470 0.00005 0.00121 -0.00097 0.00022 1.88492 A18 1.88550 0.00030 0.00087 -0.00029 0.00059 1.88609 A19 1.87966 0.00037 0.00246 -0.00194 0.00054 1.88021 A20 1.90427 0.00005 -0.00391 0.00510 0.00118 1.90544 A21 1.97064 -0.00050 0.00166 -0.00411 -0.00244 1.96820 A22 1.91026 0.00126 -0.00063 0.00552 0.00488 1.91514 A23 1.88431 -0.00008 0.00083 -0.00205 -0.00121 1.88310 A24 1.88889 -0.00060 0.00077 -0.00301 -0.00228 1.88661 A25 1.90368 -0.00017 0.00130 -0.00158 -0.00026 1.90343 D1 3.12424 0.00028 0.00697 -0.00085 0.00612 3.13037 D2 -0.01932 -0.00045 -0.00101 -0.01008 -0.01109 -0.03041 D3 3.02552 0.00035 0.00179 0.00996 0.01174 3.03726 D4 -1.16530 0.00056 -0.00330 0.01526 0.01193 -1.15337 D5 0.81195 0.00018 -0.00361 0.01467 0.01109 0.82304 D6 -0.11818 -0.00043 -0.00667 0.00010 -0.00657 -0.12475 D7 1.97419 -0.00022 -0.01176 0.00540 -0.00639 1.96781 D8 -2.33175 -0.00060 -0.01206 0.00481 -0.00722 -2.33897 D9 2.93223 -0.00087 -0.05814 -0.01983 -0.07795 2.85428 D10 -1.13308 -0.00178 -0.06604 -0.01257 -0.07850 -1.21157 D11 0.85738 -0.00042 -0.05658 -0.01775 -0.07446 0.78292 D12 3.07526 -0.00133 -0.06448 -0.01049 -0.07501 3.00025 D13 -1.18989 0.00033 -0.04851 -0.02574 -0.07428 -1.26417 D14 1.02798 -0.00059 -0.05641 -0.01848 -0.07483 0.95316 D15 -1.01478 0.00093 0.00318 0.00973 0.01289 -1.00189 D16 -3.08024 0.00079 0.00475 0.00663 0.01132 -3.06892 D17 1.10251 0.00080 0.00312 0.00895 0.01203 1.11454 D18 3.04573 -0.00057 0.00649 0.00132 0.00787 3.05360 D19 0.98027 -0.00071 0.00806 -0.00178 0.00629 0.98657 D20 -1.12016 -0.00070 0.00643 0.00054 0.00701 -1.11316 D21 3.07240 0.00070 0.00988 -0.00199 0.00790 3.08030 D22 -1.11555 0.00031 0.00933 -0.00372 0.00561 -1.10994 D23 1.00851 0.00066 0.01173 -0.00457 0.00712 1.01563 D24 -0.99554 -0.00025 0.00030 0.00756 0.00789 -0.98764 D25 1.09970 -0.00064 -0.00024 0.00583 0.00560 1.10530 D26 -3.05943 -0.00030 0.00215 0.00498 0.00711 -3.05232 Item Value Threshold Converged? Maximum Force 0.009742 0.002500 NO RMS Force 0.001784 0.001667 NO Maximum Displacement 0.200123 0.010000 NO RMS Displacement 0.049205 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.221360 0.000000 3 C 1.356189 1.202590 0.000000 4 C 2.424123 2.442167 1.535187 0.000000 5 N 3.696011 2.851420 2.498975 1.442967 0.000000 6 C 4.814121 4.250440 3.771145 2.397689 1.455672 7 C 4.246337 3.151952 3.066284 2.419034 1.458854 8 H 0.975119 3.017324 1.923811 2.362984 3.782581 9 H 2.707173 3.061111 2.127764 1.099794 2.075640 10 H 2.600271 3.191600 2.157972 1.115676 2.144920 11 H 4.893024 4.516492 3.968980 2.637031 2.100759 12 H 5.721133 4.817862 4.562253 3.339387 2.090816 13 H 5.104233 4.896526 4.239328 2.745747 2.154029 14 H 5.259615 3.899369 4.008277 3.353649 2.091882 15 H 4.517671 3.884346 3.561665 2.758528 2.147551 16 H 3.871572 2.505147 2.713935 2.663301 2.096231 6 7 8 9 10 6 C 0.000000 7 C 2.414050 0.000000 8 H 4.677166 4.434595 0.000000 9 H 2.520719 3.354092 2.464174 0.000000 10 H 2.811370 2.697767 2.228554 1.766986 0.000000 11 H 1.096051 3.362649 4.697810 2.280503 3.182506 12 H 1.094954 2.632382 5.680588 3.532602 3.800437 13 H 1.109232 2.759173 4.792109 2.907751 2.707424 14 H 2.631758 1.094801 5.485291 4.157541 3.718378 15 H 2.745118 1.109456 4.528963 3.707168 2.569646 16 H 3.355232 1.091330 4.265967 3.692273 3.001892 11 12 13 14 15 11 H 0.000000 12 H 1.772538 0.000000 13 H 1.784863 1.780163 0.000000 14 H 3.615624 2.373207 3.073449 0.000000 15 H 3.761523 3.061294 2.627829 1.782100 0.000000 16 H 4.178179 3.610026 3.769396 1.769679 1.792375 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.457063 -0.601105 0.346931 2 8 0 1.478844 1.088300 -0.712994 3 6 0 1.362714 0.044264 -0.127567 4 6 0 0.043918 -0.695780 0.136844 5 7 0 -1.133599 0.046800 -0.242871 6 6 0 -2.303362 -0.814394 -0.337626 7 6 0 -1.378081 1.202210 0.613583 8 1 0 2.191967 -1.421687 0.802151 9 1 0 0.081378 -1.622833 -0.453679 10 1 0 0.037995 -1.016437 1.205430 11 1 0 -2.118198 -1.621399 -1.055808 12 1 0 -3.155391 -0.229068 -0.698686 13 1 0 -2.594736 -1.274189 0.628856 14 1 0 -2.244620 1.753706 0.234703 15 1 0 -1.587141 0.920028 1.665990 16 1 0 -0.514445 1.868912 0.588237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1574413 1.5993641 1.3848668 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.2335994285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.027728570 A.U. after 12 cycles Convg = 0.7511D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005210356 RMS 0.000778391 Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.43D-01 RLast= 1.92D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00469 0.00475 0.00751 0.01422 0.02153 Eigenvalues --- 0.02283 0.03969 0.05022 0.06504 0.06821 Eigenvalues --- 0.07001 0.07319 0.07394 0.10474 0.13622 Eigenvalues --- 0.15965 0.16000 0.16000 0.16002 0.16017 Eigenvalues --- 0.16307 0.16984 0.17805 0.18823 0.23257 Eigenvalues --- 0.26692 0.29606 0.32608 0.33899 0.34295 Eigenvalues --- 0.34400 0.34460 0.34563 0.34573 0.34603 Eigenvalues --- 0.34623 0.34942 0.35358 0.37685 0.52882 Eigenvalues --- 0.77475 0.998411000.000001000.000001000.00000 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 --- 1000.00000 DIIS coeff's: 1.07345 0.02272 -0.13156 0.04564 -0.01025 Cosine: 0.989 > 0.670 Length: 1.046 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01108579 RMS(Int)= 0.00006719 Iteration 2 RMS(Cart)= 0.00007740 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56283 0.00521 0.00443 0.00527 0.00970 2.57253 R2 1.84271 -0.00251 0.00187 -0.00463 -0.00276 1.83994 R3 2.27257 -0.00037 -0.00096 -0.00065 -0.00161 2.27095 R4 2.90108 -0.00080 0.00188 -0.00187 0.00001 2.90109 R5 2.72681 -0.00028 -0.00057 0.00002 -0.00054 2.72627 R6 2.07831 -0.00032 -0.00003 -0.00088 -0.00091 2.07740 R7 2.10832 -0.00066 0.00021 -0.00196 -0.00175 2.10657 R8 2.75082 0.00024 0.00044 -0.00045 -0.00001 2.75081 R9 2.75684 -0.00032 0.00016 -0.00009 0.00007 2.75691 R10 2.07124 -0.00020 0.00000 -0.00053 -0.00052 2.07071 R11 2.06916 -0.00011 0.00005 -0.00042 -0.00037 2.06879 R12 2.09615 -0.00040 0.00020 -0.00136 -0.00116 2.09499 R13 2.06887 -0.00013 0.00002 -0.00035 -0.00033 2.06855 R14 2.09657 -0.00048 0.00015 -0.00146 -0.00131 2.09526 R15 2.06232 0.00022 0.00024 -0.00025 -0.00002 2.06230 A1 1.92241 0.00080 -0.00111 0.00437 0.00326 1.92567 A2 2.10079 -0.00000 0.00231 -0.00327 -0.00098 2.09981 A3 1.98617 0.00015 -0.00212 0.00139 -0.00074 1.98543 A4 2.19604 -0.00015 -0.00018 0.00206 0.00186 2.19790 A5 1.99064 -0.00101 -0.00236 0.00002 -0.00235 1.98829 A6 1.85939 0.00048 0.00078 0.00003 0.00082 1.86021 A7 1.88396 0.00035 -0.00072 0.00151 0.00079 1.88475 A8 1.89683 0.00007 0.00147 -0.00260 -0.00113 1.89570 A9 1.97754 0.00010 0.00066 -0.00169 -0.00105 1.97648 A10 1.84646 0.00010 0.00041 0.00306 0.00347 1.84993 A11 1.94812 0.00045 0.00163 -0.00189 -0.00025 1.94787 A12 1.97126 -0.00070 -0.00076 -0.00185 -0.00261 1.96865 A13 1.95207 0.00022 0.00131 -0.00256 -0.00125 1.95082 A14 1.92036 -0.00016 0.00021 -0.00173 -0.00153 1.91883 A15 1.90764 -0.00017 0.00012 -0.00142 -0.00130 1.90634 A16 1.98188 -0.00000 0.00002 0.00005 0.00007 1.98195 A17 1.88492 0.00006 0.00009 0.00017 0.00026 1.88518 A18 1.88609 0.00013 -0.00004 0.00117 0.00113 1.88722 A19 1.88021 0.00016 -0.00040 0.00187 0.00147 1.88167 A20 1.90544 -0.00013 0.00052 -0.00161 -0.00109 1.90435 A21 1.96820 0.00002 -0.00019 0.00046 0.00027 1.96847 A22 1.91514 -0.00025 -0.00025 -0.00092 -0.00117 1.91398 A23 1.88310 0.00024 -0.00007 0.00196 0.00189 1.88499 A24 1.88661 0.00007 0.00013 -0.00031 -0.00019 1.88642 A25 1.90343 0.00005 -0.00012 0.00043 0.00032 1.90374 D1 3.13037 -0.00033 -0.00132 -0.00932 -0.01063 3.11973 D2 -0.03041 -0.00003 -0.00045 0.00020 -0.00026 -0.03067 D3 3.03726 -0.00005 0.00055 0.00508 0.00564 3.04290 D4 -1.15337 -0.00023 0.00152 0.00187 0.00339 -1.14998 D5 0.82304 0.00028 0.00205 0.00610 0.00813 0.83117 D6 -0.12475 0.00028 0.00149 0.01515 0.01666 -0.10808 D7 1.96781 0.00009 0.00247 0.01194 0.01441 1.98222 D8 -2.33897 0.00060 0.00300 0.01617 0.01916 -2.31981 D9 2.85428 0.00025 0.01183 0.00316 0.01500 2.86929 D10 -1.21157 0.00034 0.01436 -0.00338 0.01099 -1.20059 D11 0.78292 0.00022 0.01130 0.00492 0.01622 0.79914 D12 3.00025 0.00032 0.01383 -0.00163 0.01221 3.01245 D13 -1.26417 -0.00001 0.00945 0.00384 0.01329 -1.25088 D14 0.95316 0.00009 0.01199 -0.00270 0.00927 0.96243 D15 -1.00189 -0.00023 0.00038 0.00461 0.00499 -0.99690 D16 -3.06892 -0.00011 0.00009 0.00629 0.00637 -3.06255 D17 1.11454 -0.00018 0.00049 0.00488 0.00538 1.11992 D18 3.05360 0.00017 -0.00099 0.01070 0.00971 3.06331 D19 0.98657 0.00029 -0.00128 0.01238 0.01109 0.99766 D20 -1.11316 0.00022 -0.00087 0.01098 0.01010 -1.10306 D21 3.08030 -0.00026 -0.00233 0.00007 -0.00225 3.07805 D22 -1.10994 -0.00003 -0.00218 0.00173 -0.00044 -1.11038 D23 1.01563 -0.00012 -0.00263 0.00194 -0.00069 1.01494 D24 -0.98764 -0.00004 0.00039 -0.00614 -0.00575 -0.99339 D25 1.10530 0.00019 0.00053 -0.00447 -0.00394 1.10136 D26 -3.05232 0.00010 0.00008 -0.00426 -0.00419 -3.05651 Item Value Threshold Converged? Maximum Force 0.005210 0.002500 NO RMS Force 0.000778 0.001667 YES Maximum Displacement 0.058945 0.010000 NO RMS Displacement 0.011084 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.224553 0.000000 3 C 1.361322 1.201736 0.000000 4 C 2.427729 2.442575 1.535192 0.000000 5 N 3.699076 2.849044 2.496841 1.442679 0.000000 6 C 4.818031 4.253669 3.771673 2.397244 1.455668 7 C 4.243419 3.129208 3.054741 2.416735 1.458892 8 H 0.973657 3.020277 1.929333 2.370019 3.789321 9 H 2.708729 3.066010 2.128045 1.099314 2.074211 10 H 2.605825 3.186912 2.157889 1.114749 2.143213 11 H 4.895854 4.529940 3.972149 2.632930 2.099454 12 H 5.723629 4.817932 4.560444 3.337987 2.089727 13 H 5.108413 4.892788 4.238234 2.747461 2.153591 14 H 5.256596 3.878160 3.997249 3.351244 2.090999 15 H 4.512606 3.856454 3.547794 2.755846 2.147231 16 H 3.864669 2.470971 2.697297 2.659152 2.095423 6 7 8 9 10 6 C 0.000000 7 C 2.413058 0.000000 8 H 4.683673 4.439045 0.000000 9 H 2.525386 3.352213 2.468324 0.000000 10 H 2.803303 2.697282 2.240614 1.768175 0.000000 11 H 1.095773 3.361344 4.698810 2.280099 3.167539 12 H 1.094759 2.634793 5.686291 3.532839 3.794853 13 H 1.108619 2.753158 4.802116 2.921548 2.700455 14 H 2.631997 1.094628 5.489340 4.155339 3.717097 15 H 2.741993 1.108763 4.533573 3.708115 2.568741 16 H 3.354143 1.091321 4.266801 3.685736 3.002704 11 12 13 14 15 11 H 0.000000 12 H 1.772321 0.000000 13 H 1.784873 1.780462 0.000000 14 H 3.617283 2.377240 3.068047 0.000000 15 H 3.756403 3.063863 2.619094 1.782622 0.000000 16 H 4.176700 3.611808 3.763600 1.769411 1.792004 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.459136 -0.607875 0.339173 2 8 0 1.474624 1.097297 -0.696087 3 6 0 1.359632 0.043774 -0.129487 4 6 0 0.042061 -0.699718 0.131366 5 7 0 -1.134435 0.044526 -0.247158 6 6 0 -2.308171 -0.812729 -0.327347 7 6 0 -1.368593 1.204211 0.606462 8 1 0 2.198482 -1.431730 0.787869 9 1 0 0.079746 -1.623149 -0.463905 10 1 0 0.034196 -1.022246 1.198408 11 1 0 -2.127366 -1.628574 -1.036166 12 1 0 -3.157572 -0.227554 -0.694205 13 1 0 -2.598396 -1.258706 0.645232 14 1 0 -2.233206 1.758859 0.228281 15 1 0 -1.573401 0.927280 1.660368 16 1 0 -0.501095 1.865534 0.573576 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1654603 1.6038610 1.3833215 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.3029177173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.027796145 A.U. after 11 cycles Convg = 0.6505D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001464835 RMS 0.000292981 Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 5.25D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00474 0.00476 0.00739 0.01148 0.02281 Eigenvalues --- 0.02391 0.03968 0.05026 0.06511 0.06826 Eigenvalues --- 0.06988 0.07333 0.07404 0.10479 0.13604 Eigenvalues --- 0.15878 0.15999 0.16000 0.16004 0.16020 Eigenvalues --- 0.16538 0.17120 0.17712 0.18773 0.22856 Eigenvalues --- 0.26422 0.29777 0.32907 0.33792 0.34044 Eigenvalues --- 0.34344 0.34422 0.34527 0.34564 0.34594 Eigenvalues --- 0.34619 0.35035 0.36842 0.38297 0.48949 Eigenvalues --- 0.71484 0.999741000.000001000.000001000.00000 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 --- 1000.00000 DIIS coeff's: 1.20616 -0.06015 -0.06811 -0.09166 0.00644 DIIS coeff's: 0.00732 Cosine: 0.967 > 0.500 Length: 0.980 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00797612 RMS(Int)= 0.00004379 Iteration 2 RMS(Cart)= 0.00006571 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57253 0.00146 0.00490 0.00196 0.00686 2.57938 R2 1.83994 -0.00125 -0.00080 -0.00144 -0.00224 1.83770 R3 2.27095 0.00029 -0.00165 0.00102 -0.00063 2.27032 R4 2.90109 -0.00091 0.00090 -0.00272 -0.00182 2.89927 R5 2.72627 0.00061 0.00071 0.00118 0.00189 2.72816 R6 2.07740 -0.00001 -0.00035 0.00003 -0.00032 2.07709 R7 2.10657 -0.00024 -0.00053 -0.00074 -0.00127 2.10530 R8 2.75081 0.00039 0.00115 -0.00001 0.00115 2.75196 R9 2.75691 0.00016 0.00141 -0.00061 0.00080 2.75770 R10 2.07071 -0.00001 -0.00018 0.00001 -0.00017 2.07054 R11 2.06879 0.00003 -0.00008 0.00006 -0.00002 2.06878 R12 2.09499 -0.00009 -0.00035 -0.00027 -0.00062 2.09437 R13 2.06855 0.00001 -0.00008 0.00004 -0.00004 2.06851 R14 2.09526 -0.00010 -0.00044 -0.00023 -0.00067 2.09459 R15 2.06230 0.00006 -0.00002 0.00008 0.00006 2.06236 A1 1.92567 -0.00013 0.00021 -0.00098 -0.00077 1.92490 A2 2.09981 -0.00022 0.00063 -0.00170 -0.00109 2.09872 A3 1.98543 0.00000 -0.00141 0.00025 -0.00119 1.98424 A4 2.19790 0.00021 0.00080 0.00136 0.00215 2.20005 A5 1.98829 -0.00013 -0.00105 -0.00025 -0.00131 1.98699 A6 1.86021 0.00011 -0.00045 0.00168 0.00124 1.86144 A7 1.88475 -0.00004 -0.00059 -0.00035 -0.00096 1.88379 A8 1.89570 0.00002 0.00114 -0.00111 0.00002 1.89572 A9 1.97648 0.00005 -0.00011 -0.00012 -0.00026 1.97623 A10 1.84993 0.00000 0.00126 0.00032 0.00157 1.85151 A11 1.94787 0.00010 0.00100 -0.00101 -0.00000 1.94787 A12 1.96865 -0.00005 -0.00046 -0.00054 -0.00100 1.96765 A13 1.95082 -0.00005 0.00012 -0.00131 -0.00117 1.94965 A14 1.91883 0.00008 0.00017 -0.00021 -0.00004 1.91880 A15 1.90634 0.00003 0.00031 -0.00062 -0.00031 1.90603 A16 1.98195 -0.00010 -0.00047 -0.00016 -0.00063 1.98132 A17 1.88518 -0.00006 -0.00005 -0.00019 -0.00024 1.88494 A18 1.88722 0.00001 0.00016 0.00030 0.00046 1.88768 A19 1.88167 0.00004 -0.00011 0.00090 0.00079 1.88246 A20 1.90435 0.00003 0.00060 -0.00078 -0.00018 1.90417 A21 1.96847 -0.00012 -0.00053 -0.00028 -0.00081 1.96766 A22 1.91398 0.00004 0.00041 -0.00046 -0.00005 1.91392 A23 1.88499 0.00006 0.00005 0.00095 0.00100 1.88599 A24 1.88642 -0.00004 -0.00038 0.00017 -0.00020 1.88622 A25 1.90374 0.00002 -0.00016 0.00044 0.00028 1.90403 D1 3.11973 0.00008 -0.00275 0.00484 0.00208 3.12182 D2 -0.03067 -0.00013 -0.00148 -0.00642 -0.00789 -0.03856 D3 3.04290 0.00020 0.00259 0.01588 0.01847 3.06137 D4 -1.14998 0.00022 0.00307 0.01548 0.01856 -1.13142 D5 0.83117 0.00026 0.00403 0.01650 0.02052 0.85169 D6 -0.10808 -0.00002 0.00393 0.00385 0.00779 -0.10029 D7 1.98222 0.00000 0.00442 0.00346 0.00788 1.99010 D8 -2.31981 0.00004 0.00537 0.00448 0.00984 -2.30997 D9 2.86929 0.00011 0.00370 0.00455 0.00825 2.87754 D10 -1.20059 0.00009 0.00436 0.00151 0.00586 -1.19473 D11 0.79914 0.00004 0.00411 0.00336 0.00749 0.80663 D12 3.01245 0.00001 0.00477 0.00033 0.00510 3.01755 D13 -1.25088 -0.00001 0.00191 0.00376 0.00567 -1.24521 D14 0.96243 -0.00004 0.00256 0.00073 0.00328 0.96571 D15 -0.99690 -0.00003 0.00216 -0.00384 -0.00169 -0.99859 D16 -3.06255 -0.00002 0.00192 -0.00312 -0.00119 -3.06374 D17 1.11992 -0.00003 0.00216 -0.00372 -0.00156 1.11837 D18 3.06331 -0.00001 0.00186 -0.00125 0.00060 3.06391 D19 0.99766 0.00000 0.00163 -0.00053 0.00110 0.99876 D20 -1.10306 -0.00000 0.00186 -0.00113 0.00073 -1.10233 D21 3.07805 -0.00004 -0.00128 0.00098 -0.00030 3.07776 D22 -1.11038 -0.00001 -0.00115 0.00146 0.00031 -1.11007 D23 1.01494 -0.00004 -0.00143 0.00151 0.00008 1.01502 D24 -0.99339 0.00002 -0.00017 -0.00190 -0.00207 -0.99547 D25 1.10136 0.00004 -0.00004 -0.00142 -0.00146 1.09990 D26 -3.05651 0.00002 -0.00032 -0.00137 -0.00169 -3.05820 Item Value Threshold Converged? Maximum Force 0.001465 0.002500 YES RMS Force 0.000293 0.001667 YES Maximum Displacement 0.038782 0.010000 NO RMS Displacement 0.007977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226786 0.000000 3 C 1.364951 1.201401 0.000000 4 C 2.428926 2.442714 1.534229 0.000000 5 N 3.702061 2.848709 2.495789 1.443678 0.000000 6 C 4.820025 4.256671 3.772436 2.398568 1.456274 7 C 4.250044 3.119139 3.049528 2.417109 1.459313 8 H 0.972470 3.020906 1.931144 2.370759 3.792005 9 H 2.701854 3.069162 2.128029 1.099147 2.074965 10 H 2.612329 3.183214 2.155834 1.114077 2.143387 11 H 4.895904 4.538931 3.976265 2.634747 2.099886 12 H 5.725968 4.820712 4.560910 3.339212 2.090020 13 H 5.110002 4.890579 4.235789 2.747244 2.153437 14 H 5.262397 3.869868 3.992864 3.351798 2.091216 15 H 4.519977 3.842826 3.540308 2.754856 2.146762 16 H 3.872233 2.455966 2.690673 2.659118 2.095775 6 7 8 9 10 6 C 0.000000 7 C 2.412954 0.000000 8 H 4.684440 4.448163 0.000000 9 H 2.529620 3.352887 2.458189 0.000000 10 H 2.801339 2.698230 2.250945 1.768551 0.000000 11 H 1.095683 3.361410 4.695145 2.284994 3.165329 12 H 1.094749 2.634577 5.687421 3.536262 3.793232 13 H 1.108291 2.751754 4.804490 2.926380 2.696733 14 H 2.632271 1.094606 5.497060 4.156247 3.717786 15 H 2.740044 1.108409 4.545596 3.708732 2.568582 16 H 3.354392 1.091353 4.276952 3.684741 3.004308 11 12 13 14 15 11 H 0.000000 12 H 1.772087 0.000000 13 H 1.784830 1.780700 0.000000 14 H 3.617469 2.377421 3.067674 0.000000 15 H 3.754521 3.062097 2.615702 1.782962 0.000000 16 H 4.177343 3.612084 3.762105 1.769291 1.791920 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.462382 -0.613780 0.329144 2 8 0 1.472534 1.104539 -0.683849 3 6 0 1.357822 0.047610 -0.124288 4 6 0 0.042916 -0.699831 0.133032 5 7 0 -1.134801 0.042184 -0.249855 6 6 0 -2.309049 -0.816034 -0.322912 7 6 0 -1.368856 1.206045 0.598816 8 1 0 2.202729 -1.439694 0.772025 9 1 0 0.084213 -1.623599 -0.461167 10 1 0 0.033208 -1.019482 1.200223 11 1 0 -2.129481 -1.635783 -1.027389 12 1 0 -3.158922 -0.232925 -0.691929 13 1 0 -2.596766 -1.255962 0.652789 14 1 0 -2.233434 1.758939 0.218059 15 1 0 -1.572874 0.933109 1.653545 16 1 0 -0.501395 1.867293 0.562577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1676219 1.6058232 1.3805302 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.2551726535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) 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) = -363.027809272 A.U. after 11 cycles Convg = 0.8049D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000879405 RMS 0.000183869 Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.44D-01 RLast= 4.15D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00474 0.00479 0.00751 0.00876 0.02294 Eigenvalues --- 0.03179 0.03921 0.05112 0.06577 0.06830 Eigenvalues --- 0.07006 0.07337 0.07411 0.10457 0.13694 Eigenvalues --- 0.15940 0.15980 0.16001 0.16006 0.16017 Eigenvalues --- 0.16610 0.16925 0.17751 0.18816 0.22554 Eigenvalues --- 0.26830 0.29397 0.31769 0.33576 0.34181 Eigenvalues --- 0.34361 0.34425 0.34520 0.34574 0.34598 Eigenvalues --- 0.34627 0.35178 0.36276 0.38075 0.49210 Eigenvalues --- 0.70559 1.013931000.000001000.000001000.00000 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 --- 1000.00000 DIIS coeff's: 0.70637 0.52693 -0.18747 -0.03972 -0.00042 DIIS coeff's: -0.01372 0.00802 Cosine: 0.975 > 0.500 Length: 0.826 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00280150 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57938 -0.00088 0.00007 0.00059 0.00065 2.58004 R2 1.83770 -0.00014 -0.00084 0.00008 -0.00076 1.83695 R3 2.27032 0.00034 -0.00054 0.00075 0.00021 2.27053 R4 2.89927 -0.00061 0.00028 -0.00199 -0.00171 2.89757 R5 2.72816 0.00028 -0.00004 0.00116 0.00112 2.72928 R6 2.07709 0.00002 -0.00020 0.00016 -0.00004 2.07705 R7 2.10530 0.00011 -0.00020 0.00007 -0.00014 2.10516 R8 2.75196 0.00004 0.00012 0.00043 0.00055 2.75251 R9 2.75770 0.00015 0.00045 0.00010 0.00055 2.75825 R10 2.07054 0.00007 -0.00011 0.00019 0.00008 2.07062 R11 2.06878 0.00001 -0.00010 0.00011 0.00001 2.06879 R12 2.09437 0.00006 -0.00022 0.00016 -0.00006 2.09431 R13 2.06851 0.00002 -0.00008 0.00010 0.00002 2.06853 R14 2.09459 0.00009 -0.00026 0.00024 -0.00002 2.09457 R15 2.06236 -0.00006 -0.00011 0.00008 -0.00004 2.06232 A1 1.92490 -0.00017 0.00110 -0.00144 -0.00034 1.92456 A2 2.09872 -0.00024 -0.00037 -0.00008 -0.00045 2.09827 A3 1.98424 -0.00000 0.00033 -0.00058 -0.00025 1.98399 A4 2.20005 0.00025 0.00010 0.00072 0.00081 2.20086 A5 1.98699 0.00040 0.00038 0.00039 0.00077 1.98775 A6 1.86144 -0.00021 -0.00077 0.00031 -0.00046 1.86099 A7 1.88379 -0.00004 0.00032 -0.00017 0.00015 1.88394 A8 1.89572 -0.00004 -0.00007 0.00007 -0.00001 1.89571 A9 1.97623 -0.00015 -0.00035 -0.00001 -0.00037 1.97586 A10 1.85151 0.00000 0.00048 -0.00064 -0.00016 1.85135 A11 1.94787 -0.00019 -0.00008 -0.00058 -0.00067 1.94720 A12 1.96765 0.00022 -0.00002 0.00028 0.00026 1.96791 A13 1.94965 -0.00005 -0.00022 -0.00025 -0.00046 1.94919 A14 1.91880 0.00006 -0.00016 0.00050 0.00034 1.91914 A15 1.90603 0.00002 0.00006 -0.00001 0.00004 1.90607 A16 1.98132 -0.00002 -0.00006 -0.00022 -0.00028 1.98105 A17 1.88494 -0.00003 0.00003 -0.00024 -0.00020 1.88474 A18 1.88768 -0.00003 0.00010 -0.00009 0.00001 1.88768 A19 1.88246 -0.00001 0.00004 0.00005 0.00008 1.88254 A20 1.90417 0.00000 0.00005 -0.00002 0.00003 1.90420 A21 1.96766 -0.00000 0.00006 -0.00032 -0.00025 1.96740 A22 1.91392 0.00007 0.00017 0.00015 0.00032 1.91425 A23 1.88599 -0.00004 -0.00000 -0.00001 -0.00001 1.88597 A24 1.88622 -0.00002 -0.00021 0.00009 -0.00012 1.88610 A25 1.90403 -0.00002 -0.00009 0.00012 0.00003 1.90406 D1 3.12182 -0.00019 -0.00293 -0.00217 -0.00510 3.11672 D2 -0.03856 0.00012 0.00172 0.00104 0.00275 -0.03581 D3 3.06137 -0.00010 -0.00361 0.00557 0.00195 3.06333 D4 -1.13142 -0.00005 -0.00401 0.00610 0.00209 -1.12934 D5 0.85169 -0.00016 -0.00369 0.00544 0.00175 0.85345 D6 -0.10029 0.00023 0.00134 0.00899 0.01033 -0.08996 D7 1.99010 0.00028 0.00095 0.00951 0.01046 2.00056 D8 -2.30997 0.00016 0.00127 0.00885 0.01013 -2.29984 D9 2.87754 -0.00009 -0.00257 -0.00093 -0.00350 2.87403 D10 -1.19473 -0.00014 -0.00294 -0.00151 -0.00446 -1.19919 D11 0.80663 -0.00005 -0.00180 -0.00161 -0.00340 0.80324 D12 3.01755 -0.00010 -0.00217 -0.00219 -0.00436 3.01319 D13 -1.24521 0.00006 -0.00213 -0.00085 -0.00297 -1.24818 D14 0.96571 0.00001 -0.00250 -0.00144 -0.00393 0.96177 D15 -0.99859 0.00005 0.00206 -0.00346 -0.00139 -0.99998 D16 -3.06374 0.00004 0.00208 -0.00345 -0.00137 -3.06511 D17 1.11837 0.00005 0.00203 -0.00336 -0.00132 1.11704 D18 3.06391 -0.00005 0.00234 -0.00317 -0.00083 3.06307 D19 0.99876 -0.00007 0.00235 -0.00317 -0.00082 0.99794 D20 -1.10233 -0.00005 0.00231 -0.00307 -0.00077 -1.10309 D21 3.07776 0.00009 -0.00006 0.00098 0.00092 3.07867 D22 -1.11007 0.00004 0.00001 0.00074 0.00076 -1.10931 D23 1.01502 0.00007 0.00006 0.00080 0.00086 1.01588 D24 -0.99547 -0.00003 -0.00037 0.00021 -0.00015 -0.99562 D25 1.09990 -0.00008 -0.00030 -0.00002 -0.00032 1.09958 D26 -3.05820 -0.00005 -0.00025 0.00003 -0.00022 -3.05841 Item Value Threshold Converged? Maximum Force 0.000879 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.007965 0.010000 YES RMS Displacement 0.002804 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.365 -DE/DX = -0.0009 ! ! R2 R(1,8) 0.9725 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.2014 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.5342 -DE/DX = -0.0006 ! ! R5 R(4,5) 1.4437 -DE/DX = 0.0003 ! ! R6 R(4,9) 1.0991 -DE/DX = 0.0 ! ! R7 R(4,10) 1.1141 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.4563 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4593 -DE/DX = 0.0001 ! ! R10 R(6,11) 1.0957 -DE/DX = 0.0001 ! ! R11 R(6,12) 1.0947 -DE/DX = 0.0 ! ! R12 R(6,13) 1.1083 -DE/DX = 0.0001 ! ! R13 R(7,14) 1.0946 -DE/DX = 0.0 ! ! R14 R(7,15) 1.1084 -DE/DX = 0.0001 ! ! R15 R(7,16) 1.0914 -DE/DX = -0.0001 ! ! A1 A(3,1,8) 110.2886 -DE/DX = -0.0002 ! ! A2 A(1,3,2) 120.2477 -DE/DX = -0.0002 ! ! A3 A(1,3,4) 113.6888 -DE/DX = 0.0 ! ! A4 A(2,3,4) 126.0536 -DE/DX = 0.0003 ! ! A5 A(3,4,5) 113.8459 -DE/DX = 0.0004 ! ! A6 A(3,4,9) 106.6529 -DE/DX = -0.0002 ! ! A7 A(3,4,10) 107.9334 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.6169 -DE/DX = 0.0 ! ! A9 A(5,4,10) 113.2296 -DE/DX = -0.0001 ! ! A10 A(9,4,10) 106.0834 -DE/DX = 0.0 ! ! A11 A(4,5,6) 111.6044 -DE/DX = -0.0002 ! ! A12 A(4,5,7) 112.738 -DE/DX = 0.0002 ! ! A13 A(6,5,7) 111.7069 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.9389 -DE/DX = 0.0001 ! ! A15 A(5,6,12) 109.2072 -DE/DX = 0.0 ! ! A16 A(5,6,13) 113.5213 -DE/DX = 0.0 ! ! A17 A(11,6,12) 107.9992 -DE/DX = 0.0 ! ! A18 A(11,6,13) 108.156 -DE/DX = 0.0 ! ! A19 A(12,6,13) 107.8572 -DE/DX = 0.0 ! ! A20 A(5,7,14) 109.1009 -DE/DX = 0.0 ! ! A21 A(5,7,15) 112.7384 -DE/DX = 0.0 ! ! A22 A(5,7,16) 109.6597 -DE/DX = 0.0001 ! ! A23 A(14,7,15) 108.0591 -DE/DX = 0.0 ! ! A24 A(14,7,16) 108.0725 -DE/DX = 0.0 ! ! A25 A(15,7,16) 109.0927 -DE/DX = 0.0 ! ! D1 D(8,1,3,2) 178.8669 -DE/DX = -0.0002 ! ! D2 D(8,1,3,4) -2.2094 -DE/DX = 0.0001 ! ! D3 D(1,3,4,5) 175.4036 -DE/DX = -0.0001 ! ! D4 D(1,3,4,9) -64.8259 -DE/DX = 0.0 ! ! D5 D(1,3,4,10) 48.7984 -DE/DX = -0.0002 ! ! D6 D(2,3,4,5) -5.7465 -DE/DX = 0.0002 ! ! D7 D(2,3,4,9) 114.0241 -DE/DX = 0.0003 ! ! D8 D(2,3,4,10) -132.3517 -DE/DX = 0.0002 ! ! D9 D(3,4,5,6) 164.8706 -DE/DX = -0.0001 ! ! D10 D(3,4,5,7) -68.453 -DE/DX = -0.0001 ! ! D11 D(9,4,5,6) 46.2167 -DE/DX = -0.0001 ! ! D12 D(9,4,5,7) 172.8931 -DE/DX = -0.0001 ! ! D13 D(10,4,5,6) -71.3454 -DE/DX = 0.0001 ! ! D14 D(10,4,5,7) 55.3309 -DE/DX = 0.0 ! ! D15 D(4,5,6,11) -57.2149 -DE/DX = 0.0 ! ! D16 D(4,5,6,12) -175.5392 -DE/DX = 0.0 ! ! D17 D(4,5,6,13) 64.0776 -DE/DX = 0.0 ! ! D18 D(7,5,6,11) 175.5489 -DE/DX = -0.0001 ! ! D19 D(7,5,6,12) 57.2245 -DE/DX = -0.0001 ! ! D20 D(7,5,6,13) -63.1586 -DE/DX = -0.0001 ! ! D21 D(4,5,7,14) 176.3424 -DE/DX = 0.0001 ! ! D22 D(4,5,7,15) -63.6022 -DE/DX = 0.0 ! ! D23 D(4,5,7,16) 58.1564 -DE/DX = 0.0001 ! ! D24 D(6,5,7,14) -57.036 -DE/DX = 0.0 ! ! D25 D(6,5,7,15) 63.0195 -DE/DX = -0.0001 ! ! D26 D(6,5,7,16) -175.2219 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226786 0.000000 3 C 1.364951 1.201401 0.000000 4 C 2.428926 2.442714 1.534229 0.000000 5 N 3.702061 2.848709 2.495789 1.443678 0.000000 6 C 4.820025 4.256671 3.772436 2.398568 1.456274 7 C 4.250044 3.119139 3.049528 2.417109 1.459313 8 H 0.972470 3.020906 1.931144 2.370759 3.792005 9 H 2.701854 3.069162 2.128029 1.099147 2.074965 10 H 2.612329 3.183214 2.155834 1.114077 2.143387 11 H 4.895904 4.538931 3.976265 2.634747 2.099886 12 H 5.725968 4.820712 4.560910 3.339212 2.090020 13 H 5.110002 4.890579 4.235789 2.747244 2.153437 14 H 5.262397 3.869868 3.992864 3.351798 2.091216 15 H 4.519977 3.842826 3.540308 2.754856 2.146762 16 H 3.872233 2.455966 2.690673 2.659118 2.095775 6 7 8 9 10 6 C 0.000000 7 C 2.412954 0.000000 8 H 4.684440 4.448163 0.000000 9 H 2.529620 3.352887 2.458189 0.000000 10 H 2.801339 2.698230 2.250945 1.768551 0.000000 11 H 1.095683 3.361410 4.695145 2.284994 3.165329 12 H 1.094749 2.634577 5.687421 3.536262 3.793232 13 H 1.108291 2.751754 4.804490 2.926380 2.696733 14 H 2.632271 1.094606 5.497060 4.156247 3.717786 15 H 2.740044 1.108409 4.545596 3.708732 2.568582 16 H 3.354392 1.091353 4.276952 3.684741 3.004308 11 12 13 14 15 11 H 0.000000 12 H 1.772087 0.000000 13 H 1.784830 1.780700 0.000000 14 H 3.617469 2.377421 3.067674 0.000000 15 H 3.754521 3.062097 2.615702 1.782962 0.000000 16 H 4.177343 3.612084 3.762105 1.769291 1.791920 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.462382 -0.613780 0.329144 2 8 0 1.472534 1.104539 -0.683849 3 6 0 1.357822 0.047610 -0.124288 4 6 0 0.042916 -0.699831 0.133032 5 7 0 -1.134801 0.042184 -0.249855 6 6 0 -2.309049 -0.816034 -0.322912 7 6 0 -1.368856 1.206045 0.598816 8 1 0 2.202729 -1.439694 0.772025 9 1 0 0.084213 -1.623599 -0.461167 10 1 0 0.033208 -1.019482 1.200223 11 1 0 -2.129481 -1.635783 -1.027389 12 1 0 -3.158922 -0.232925 -0.691929 13 1 0 -2.596766 -1.255962 0.652789 14 1 0 -2.233434 1.758939 0.218059 15 1 0 -1.572874 0.933109 1.653545 16 1 0 -0.501395 1.867293 0.562577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1676219 1.6058232 1.3805302 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19793 -19.13716 -14.33822 -10.32154 -10.23923 Alpha occ. eigenvalues -- -10.21189 -10.20229 -1.10060 -1.02099 -0.93327 Alpha occ. eigenvalues -- -0.74683 -0.71078 -0.63022 -0.60411 -0.52392 Alpha occ. eigenvalues -- -0.49446 -0.48758 -0.44744 -0.43939 -0.43142 Alpha occ. eigenvalues -- -0.39910 -0.39783 -0.37901 -0.36974 -0.36914 Alpha occ. eigenvalues -- -0.31713 -0.27330 -0.22397 Alpha virt. eigenvalues -- 0.00880 0.04823 0.07577 0.12788 0.13990 Alpha virt. eigenvalues -- 0.14494 0.15295 0.16914 0.17582 0.18355 Alpha virt. eigenvalues -- 0.19321 0.22661 0.24548 0.25191 0.32928 Alpha virt. eigenvalues -- 0.37766 0.49480 0.50774 0.52524 0.55352 Alpha virt. eigenvalues -- 0.56181 0.57885 0.58752 0.64743 0.68129 Alpha virt. eigenvalues -- 0.69834 0.73349 0.75536 0.79164 0.79846 Alpha virt. eigenvalues -- 0.80831 0.82221 0.84132 0.86977 0.87280 Alpha virt. eigenvalues -- 0.89867 0.90447 0.92582 0.92727 0.95581 Alpha virt. eigenvalues -- 0.96980 0.98368 0.99858 1.04407 1.08565 Alpha virt. eigenvalues -- 1.11999 1.16984 1.26329 1.33915 1.36390 Alpha virt. eigenvalues -- 1.41037 1.42363 1.43113 1.48227 1.56812 Alpha virt. eigenvalues -- 1.68164 1.70383 1.73195 1.76522 1.79157 Alpha virt. eigenvalues -- 1.81957 1.84265 1.89649 1.91876 1.94210 Alpha virt. eigenvalues -- 1.96889 2.01317 2.03265 2.04749 2.09997 Alpha virt. eigenvalues -- 2.11057 2.13955 2.19320 2.21623 2.25218 Alpha virt. eigenvalues -- 2.35401 2.41188 2.48749 2.50096 2.53275 Alpha virt. eigenvalues -- 2.58922 2.65980 2.70238 2.74828 2.79227 Alpha virt. eigenvalues -- 2.89242 3.01226 3.09501 3.82103 4.03123 Alpha virt. eigenvalues -- 4.09974 4.24226 4.28719 4.33084 4.49809 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.567997 2 O -0.423615 3 C 0.604649 4 C -0.241310 5 N -0.344788 6 C -0.298058 7 C -0.318007 8 H 0.408486 9 H 0.172381 10 H 0.125087 11 H 0.150530 12 H 0.158807 13 H 0.118953 14 H 0.154749 15 H 0.113292 16 H 0.186840 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.159512 2 O -0.423615 3 C 0.604649 4 C 0.056158 5 N -0.344788 6 C 0.130233 7 C 0.136874 8 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 897.1073 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0400 Y= -3.3507 Z= 2.0585 Tot= 4.4302 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H9N1O2\MILO\27-Sep-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_N_dimethylglycine_4271\\0,1\O,1.69 38197946,-1.8987605123,-0.2721591578\O,1.8635537649,0.3055312533,-0.53 83590306\C,1.1601348799,-0.6433322379,-0.3187565516\C,-0.3575339364,-0 .6100622891,-0.0964180462\N,-0.9101367971,0.7224927554,-0.0404360257\C ,-2.3591981829,0.7085380839,-0.1845242534\C,-0.4931431298,1.4564970001 ,1.149920749\H,1.0025850177,-2.5516532939,-0.068143352\H,-0.8117587913 ,-1.1429861953,-0.9436466079\H,-0.5850532156,-1.2184900866,0.808688214 6\H,-2.6364432253,0.2203457718,-1.1254408158\H,-2.7278865421,1.7388385 768,-0.2165341624\H,-2.8808905962,0.1864275971,0.6422448336\H,-0.89034 02998,2.4752722408,1.0999834833\H,-0.8558111792,0.9919355711,2.0886568 16\H,0.5960101509,1.5188512604,1.1800578921\\Version=IA64L-G03RevC.02\ State=1-A\HF=-363.0278093\RMSD=8.049e-09\RMSF=3.173e-04\Dipole=-1.4300 772,-0.8708163,0.4842205\PG=C01 [X(C4H9N1O2)]\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 1 minutes 46.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 10:07:28 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-24953.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25832. 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 27-Sep-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 ------------------------------------------------- ------------------------ N_N_dimethylglycine_4271 ------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,1.6938197946,-1.8987605123,-0.2721591578 O,0,1.8635537649,0.3055312533,-0.5383590306 C,0,1.1601348799,-0.6433322379,-0.3187565516 C,0,-0.3575339364,-0.6100622891,-0.0964180462 N,0,-0.9101367971,0.7224927554,-0.0404360257 C,0,-2.3591981829,0.7085380839,-0.1845242534 C,0,-0.4931431298,1.4564970001,1.149920749 H,0,1.0025850177,-2.5516532939,-0.068143352 H,0,-0.8117587913,-1.1429861953,-0.9436466079 H,0,-0.5850532156,-1.2184900866,0.8086882146 H,0,-2.6364432253,0.2203457718,-1.1254408158 H,0,-2.7278865421,1.7388385768,-0.2165341624 H,0,-2.8808905962,0.1864275971,0.6422448336 H,0,-0.8903402998,2.4752722408,1.0999834833 H,0,-0.8558111792,0.9919355711,2.088656816 H,0,0.5960101509,1.5188512604,1.1800578921 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226786 0.000000 3 C 1.364951 1.201401 0.000000 4 C 2.428926 2.442714 1.534229 0.000000 5 N 3.702061 2.848709 2.495789 1.443678 0.000000 6 C 4.820025 4.256671 3.772436 2.398568 1.456274 7 C 4.250044 3.119139 3.049528 2.417109 1.459313 8 H 0.972470 3.020906 1.931144 2.370759 3.792005 9 H 2.701854 3.069162 2.128029 1.099147 2.074965 10 H 2.612329 3.183214 2.155834 1.114077 2.143387 11 H 4.895904 4.538931 3.976265 2.634747 2.099886 12 H 5.725968 4.820712 4.560910 3.339212 2.090020 13 H 5.110002 4.890579 4.235789 2.747244 2.153437 14 H 5.262397 3.869868 3.992864 3.351798 2.091216 15 H 4.519977 3.842826 3.540308 2.754856 2.146762 16 H 3.872233 2.455966 2.690673 2.659118 2.095775 6 7 8 9 10 6 C 0.000000 7 C 2.412954 0.000000 8 H 4.684440 4.448163 0.000000 9 H 2.529620 3.352887 2.458189 0.000000 10 H 2.801339 2.698230 2.250945 1.768551 0.000000 11 H 1.095683 3.361410 4.695145 2.284994 3.165329 12 H 1.094749 2.634577 5.687421 3.536262 3.793232 13 H 1.108291 2.751754 4.804490 2.926380 2.696733 14 H 2.632271 1.094606 5.497060 4.156247 3.717786 15 H 2.740044 1.108409 4.545596 3.708732 2.568582 16 H 3.354392 1.091353 4.276952 3.684741 3.004308 11 12 13 14 15 11 H 0.000000 12 H 1.772087 0.000000 13 H 1.784830 1.780700 0.000000 14 H 3.617469 2.377421 3.067674 0.000000 15 H 3.754521 3.062097 2.615702 1.782962 0.000000 16 H 4.177343 3.612084 3.762105 1.769291 1.791920 16 16 H 0.000000 Framework group C1[X(C4H9NO2)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.462382 -0.613780 0.329144 2 8 0 1.472534 1.104539 -0.683849 3 6 0 1.357822 0.047610 -0.124288 4 6 0 0.042916 -0.699831 0.133032 5 7 0 -1.134801 0.042184 -0.249855 6 6 0 -2.309049 -0.816034 -0.322912 7 6 0 -1.368856 1.206045 0.598816 8 1 0 2.202729 -1.439694 0.772025 9 1 0 0.084213 -1.623599 -0.461167 10 1 0 0.033208 -1.019482 1.200223 11 1 0 -2.129481 -1.635783 -1.027389 12 1 0 -3.158922 -0.232925 -0.691929 13 1 0 -2.596766 -1.255962 0.652789 14 1 0 -2.233434 1.758939 0.218059 15 1 0 -1.572874 0.933109 1.653545 16 1 0 -0.501395 1.867293 0.562577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1676219 1.6058232 1.3805302 108 basis functions, 159 primitive gaussians, 108 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.2551726535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) 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) SCF Done: E(RPBE+HF-PBE) = -360.658300851 A.U. after 11 cycles Convg = 0.8508D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 108 NOA= 28 NOB= 28 NVA= 80 NVB= 80 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 O Isotropic = 158.6051 Anisotropy = 150.3337 XX= 237.7940 YX= -31.3640 ZX= 21.4485 XY= -95.8957 YY= 57.5240 ZY= 89.0813 XZ= 46.5830 YZ= 88.0517 ZZ= 180.4973 Eigenvalues: -9.8287 226.8163 258.8276 2 O Isotropic = -81.3921 Anisotropy = 629.6141 XX= -200.9095 YX= 62.6052 ZX= -79.6986 XY= 21.0209 YY= -221.8391 ZY= 296.3395 XZ= -63.9557 YZ= 293.2793 ZZ= 178.5722 Eigenvalues: -402.9671 -179.5599 338.3506 3 C Isotropic = 57.7202 Anisotropy = 72.8282 XX= -27.2268 YX= 12.5929 ZX= -19.4476 XY= 20.4489 YY= 98.6952 ZY= 5.4885 XZ= -21.1648 YZ= 5.2823 ZZ= 101.6923 Eigenvalues: -32.5903 99.4786 106.2723 4 C Isotropic = 152.2761 Anisotropy = 63.3475 XX= 189.5492 YX= -21.4579 ZX= 5.6968 XY= -9.7127 YY= 135.7794 ZY= -7.9340 XZ= 4.4698 YZ= -7.5694 ZZ= 131.4998 Eigenvalues: 125.0173 137.3033 194.5078 5 N Isotropic = 250.1940 Anisotropy = 31.3227 XX= 269.9780 YX= 1.8694 ZX= 8.5364 XY= -6.9207 YY= 258.4198 ZY= 9.0133 XZ= 5.0678 YZ= 8.6938 ZZ= 222.1842 Eigenvalues: 219.1181 260.3881 271.0758 6 C Isotropic = 164.0318 Anisotropy = 62.2977 XX= 184.2642 YX= 27.5817 ZX= 10.9250 XY= 27.5785 YY= 163.7405 ZY= 9.1819 XZ= 5.6972 YZ= 7.0195 ZZ= 144.0907 Eigenvalues: 140.9785 145.5533 205.5636 7 C Isotropic = 167.5995 Anisotropy = 56.3505 XX= 144.4792 YX= -10.0575 ZX= -4.0351 XY= -9.0411 YY= 188.7730 ZY= 20.9884 XZ= -3.8870 YZ= 23.6592 ZZ= 169.5464 Eigenvalues: 142.4837 155.1483 205.1665 8 H Isotropic = 26.8410 Anisotropy = 7.2259 XX= 27.8108 YX= -0.3209 ZX= 0.1987 XY= -3.8795 YY= 28.0583 ZY= -3.3092 XZ= 2.4037 YZ= -3.2966 ZZ= 24.6539 Eigenvalues: 22.6403 26.2245 31.6583 9 H Isotropic = 28.9227 Anisotropy = 7.5303 XX= 30.2301 YX= -2.9824 ZX= -1.0023 XY= -1.9483 YY= 31.0525 ZY= 3.5184 XZ= 0.6474 YZ= 2.7542 ZZ= 25.4855 Eigenvalues: 23.9481 28.8771 33.9429 10 H Isotropic = 29.8341 Anisotropy = 6.4598 XX= 30.8674 YX= -1.4436 ZX= 2.1383 XY= -1.6905 YY= 28.1720 ZY= -3.5562 XZ= 1.0212 YZ= -2.7320 ZZ= 30.4630 Eigenvalues: 25.9374 29.4244 34.1407 11 H Isotropic = 29.6072 Anisotropy = 11.3216 XX= 28.0366 YX= 3.8975 ZX= 2.3903 XY= 2.5451 YY= 31.9187 ZY= 5.7481 XZ= 1.0866 YZ= 4.4448 ZZ= 28.8662 Eigenvalues: 24.9248 26.7418 37.1549 12 H Isotropic = 29.3918 Anisotropy = 11.4523 XX= 35.4498 YX= -1.5004 ZX= 4.6011 XY= 0.6949 YY= 26.3910 ZY= -0.3414 XZ= 3.5246 YZ= -0.6530 ZZ= 26.3345 Eigenvalues: 24.7237 26.4250 37.0266 13 H Isotropic = 30.1067 Anisotropy = 9.5749 XX= 31.4613 YX= 3.7160 ZX= -3.3548 XY= 3.8158 YY= 29.9047 ZY= -3.1728 XZ= -2.0492 YZ= -2.3523 ZZ= 28.9540 Eigenvalues: 26.5185 27.3116 36.4899 14 H Isotropic = 29.6408 Anisotropy = 11.2174 XX= 29.6496 YX= -4.8449 ZX= 1.4479 XY= -6.1203 YY= 33.0619 ZY= -0.7687 XZ= 0.1458 YZ= 0.7457 ZZ= 26.2108 Eigenvalues: 25.2051 26.5982 37.1190 15 H Isotropic = 30.6862 Anisotropy = 9.1821 XX= 28.0955 YX= -0.7299 ZX= -2.0182 XY= -1.2794 YY= 28.7041 ZY= 3.3473 XZ= -2.4342 YZ= 1.7345 ZZ= 35.2589 Eigenvalues: 27.3213 27.9296 36.8076 16 H Isotropic = 28.7069 Anisotropy = 9.5430 XX= 28.8444 YX= 2.7533 ZX= -1.2926 XY= 3.3993 YY= 33.2639 ZY= 1.2273 XZ= -1.3234 YZ= 3.5691 ZZ= 24.0124 Eigenvalues: 22.7008 28.3510 35.0689 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16064 -19.10701 -14.32728 -10.30955 -10.22993 Alpha occ. eigenvalues -- -10.20232 -10.19226 -1.13913 -1.06076 -0.97067 Alpha occ. eigenvalues -- -0.77283 -0.73265 -0.64727 -0.61949 -0.54107 Alpha occ. eigenvalues -- -0.51084 -0.50358 -0.45797 -0.45031 -0.43526 Alpha occ. eigenvalues -- -0.40755 -0.40447 -0.38588 -0.37758 -0.37317 Alpha occ. eigenvalues -- -0.31643 -0.27694 -0.22295 Alpha virt. eigenvalues -- 0.02394 0.08788 0.10534 0.15640 0.17131 Alpha virt. eigenvalues -- 0.17562 0.18927 0.19904 0.20415 0.21149 Alpha virt. eigenvalues -- 0.22589 0.25553 0.28089 0.28702 0.37607 Alpha virt. eigenvalues -- 0.45730 0.64301 0.67607 0.68729 0.71718 Alpha virt. eigenvalues -- 0.74519 0.75572 0.79663 0.83058 0.84717 Alpha virt. eigenvalues -- 0.87263 0.90478 0.95269 0.98252 1.00595 Alpha virt. eigenvalues -- 1.01145 1.03640 1.06779 1.09015 1.09642 Alpha virt. eigenvalues -- 1.12163 1.14826 1.28058 1.35199 1.44710 Alpha virt. eigenvalues -- 1.47240 1.51408 1.54938 1.60490 1.64250 Alpha virt. eigenvalues -- 1.66215 1.71665 1.80542 1.89860 1.96730 Alpha virt. eigenvalues -- 1.97569 2.00524 2.02066 2.04059 2.04408 Alpha virt. eigenvalues -- 2.05707 2.07043 2.12976 2.19090 2.20267 Alpha virt. eigenvalues -- 2.28235 2.29841 2.36188 2.37864 2.41327 Alpha virt. eigenvalues -- 2.47918 2.54471 2.57621 2.59761 2.67619 Alpha virt. eigenvalues -- 2.71114 2.75360 2.78583 2.79025 2.80673 Alpha virt. eigenvalues -- 2.96853 3.04989 3.12308 3.15953 3.45068 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.464847 2 O -0.463709 3 C 0.666573 4 C -0.185262 5 N -0.587249 6 C -0.212479 7 C -0.229153 8 H 0.275135 9 H 0.194545 10 H 0.134797 11 H 0.150297 12 H 0.158848 13 H 0.115444 14 H 0.156925 15 H 0.109379 16 H 0.180756 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.189712 2 O -0.463709 3 C 0.666573 4 C 0.144079 5 N -0.587249 6 C 0.212111 7 C 0.217907 8 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 896.8511 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1594 Y= -3.4973 Z= 2.2034 Tot= 4.6636 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H9N1O2\MILO\27-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_N_dimethylglycine_4 271\\0,1\O,0,1.6938197946,-1.8987605123,-0.2721591578\O,0,1.8635537649 ,0.3055312533,-0.5383590306\C,0,1.1601348799,-0.6433322379,-0.31875655 16\C,0,-0.3575339364,-0.6100622891,-0.0964180462\N,0,-0.9101367971,0.7 224927554,-0.0404360257\C,0,-2.3591981829,0.7085380839,-0.1845242534\C ,0,-0.4931431298,1.4564970001,1.149920749\H,0,1.0025850177,-2.55165329 39,-0.068143352\H,0,-0.8117587913,-1.1429861953,-0.9436466079\H,0,-0.5 850532156,-1.2184900866,0.8086882146\H,0,-2.6364432253,0.2203457718,-1 .1254408158\H,0,-2.7278865421,1.7388385768,-0.2165341624\H,0,-2.880890 5962,0.1864275971,0.6422448336\H,0,-0.8903402998,2.4752722408,1.099983 4833\H,0,-0.8558111792,0.9919355711,2.088656816\H,0,0.5960101509,1.518 8512604,1.1800578921\\Version=IA64L-G03RevC.02\State=1-A\HF=-360.65830 09\RMSD=8.508e-09\Dipole=-1.5033585,-0.9099817,0.5275525\PG=C01 [X(C4H 9N1O2)]\\@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 0 minutes 19.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 10:07:49 2006.