Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6179.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6180. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- beta_alanine_3399 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4662 -0.793 0.0649 C 0.0163 -0.7397 0.0679 O 2.0343 -1.8753 0.0632 O 2.1724 0.2106 0.0642 N -2.0791 0.6451 0.0826 C -0.6138 0.6753 0.0712 H -0.3413 -1.2794 0.9491 H -0.3443 -1.2753 -0.8147 H 3.0507 0.1518 0.063 H -2.3883 1.6191 0.0392 H -2.3806 0.2036 -0.7885 H -0.2901 1.2288 0.9554 H -0.3024 1.2284 -0.8175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4509 estimate D2E/DX2 ! ! R2 R(1,3) 1.2223 estimate D2E/DX2 ! ! R3 R(1,4) 1.2272 estimate D2E/DX2 ! ! R4 R(2,6) 1.549 estimate D2E/DX2 ! ! R5 R(2,7) 1.0935 estimate D2E/DX2 ! ! R6 R(2,8) 1.0936 estimate D2E/DX2 ! ! R7 R(4,9) 0.8803 estimate D2E/DX2 ! ! R8 R(5,6) 1.4657 estimate D2E/DX2 ! ! R9 R(5,10) 1.0228 estimate D2E/DX2 ! ! R10 R(5,11) 1.0221 estimate D2E/DX2 ! ! R11 R(6,12) 1.0922 estimate D2E/DX2 ! ! R12 R(6,13) 1.0921 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8004 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.0275 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.1721 estimate D2E/DX2 ! ! A4 A(1,2,6) 116.1089 estimate D2E/DX2 ! ! A5 A(1,2,7) 108.0801 estimate D2E/DX2 ! ! A6 A(1,2,8) 108.051 estimate D2E/DX2 ! ! A7 A(6,2,7) 108.4292 estimate D2E/DX2 ! ! A8 A(6,2,8) 108.3608 estimate D2E/DX2 ! ! A9 A(7,2,8) 107.5079 estimate D2E/DX2 ! ! A10 A(1,4,9) 121.3027 estimate D2E/DX2 ! ! A11 A(6,5,10) 106.3961 estimate D2E/DX2 ! ! A12 A(6,5,11) 107.2888 estimate D2E/DX2 ! ! A13 A(10,5,11) 106.619 estimate D2E/DX2 ! ! A14 A(2,6,5) 112.823 estimate D2E/DX2 ! ! A15 A(2,6,12) 110.1271 estimate D2E/DX2 ! ! A16 A(2,6,13) 110.1777 estimate D2E/DX2 ! ! A17 A(5,6,12) 107.4841 estimate D2E/DX2 ! ! A18 A(5,6,13) 107.5679 estimate D2E/DX2 ! ! A19 A(12,6,13) 108.5183 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 179.9461 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 57.9176 estimate D2E/DX2 ! ! D3 D(3,1,2,8) -58.1379 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0398 estimate D2E/DX2 ! ! D5 D(4,1,2,7) -122.0683 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 121.8762 estimate D2E/DX2 ! ! D7 D(2,1,4,9) 179.9515 estimate D2E/DX2 ! ! D8 D(3,1,4,9) -0.0348 estimate D2E/DX2 ! ! D9 D(1,2,6,5) -179.64 estimate D2E/DX2 ! ! D10 D(1,2,6,12) -59.5479 estimate D2E/DX2 ! ! D11 D(1,2,6,13) 60.1258 estimate D2E/DX2 ! ! D12 D(7,2,6,5) -57.7962 estimate D2E/DX2 ! ! D13 D(7,2,6,12) 62.2958 estimate D2E/DX2 ! ! D14 D(7,2,6,13) -178.0304 estimate D2E/DX2 ! ! D15 D(8,2,6,5) 58.6081 estimate D2E/DX2 ! ! D16 D(8,2,6,12) 178.7002 estimate D2E/DX2 ! ! D17 D(8,2,6,13) -61.6261 estimate D2E/DX2 ! ! D18 D(10,5,6,2) -177.3887 estimate D2E/DX2 ! ! D19 D(10,5,6,12) 61.0119 estimate D2E/DX2 ! ! D20 D(10,5,6,13) -55.6682 estimate D2E/DX2 ! ! D21 D(11,5,6,2) -63.5715 estimate D2E/DX2 ! ! D22 D(11,5,6,12) 174.8292 estimate D2E/DX2 ! ! D23 D(11,5,6,13) 58.149 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450882 0.000000 3 O 1.222339 2.315585 0.000000 4 O 1.227164 2.356237 2.090467 0.000000 5 N 3.825911 2.511690 4.824194 4.273685 0.000000 6 C 2.546045 1.548955 3.676691 2.824696 1.465656 7 H 2.070133 1.093466 2.604494 3.053168 2.733948 8 H 2.069836 1.093564 2.605465 3.051908 2.739090 9 H 1.844801 3.162654 2.267643 0.880267 5.153501 10 H 4.547093 3.368510 5.636559 4.773309 1.022822 11 H 4.064403 2.714473 4.953641 4.632165 1.022076 12 H 2.822278 2.180947 3.979233 2.809782 2.074369 13 H 2.827125 2.181495 3.983560 2.817436 2.075351 6 7 8 9 10 6 C 0.000000 7 H 2.160050 0.000000 8 H 2.159234 1.763807 0.000000 9 H 3.701713 3.786710 3.785894 0.000000 10 H 2.010133 3.663254 3.644809 5.633494 0.000000 11 H 2.020685 3.062236 2.516813 5.497886 1.639752 12 H 1.092224 2.508730 3.067036 3.621775 2.322542 13 H 1.092098 3.067809 2.504052 3.630100 2.288572 11 12 13 11 H 0.000000 12 H 2.909023 0.000000 13 H 2.317320 1.772943 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153798 -0.083552 -0.000538 2 6 0 0.194371 -0.618581 -0.035790 3 8 0 -2.109888 -0.845124 -0.004177 4 8 0 -1.395442 1.119109 0.033308 5 7 0 2.669767 -0.194943 -0.074948 6 6 0 1.341283 0.422483 -0.029533 7 1 0 0.291610 -1.234632 -0.933951 8 1 0 0.320884 -1.275682 0.829135 9 1 0 -2.222813 1.418968 0.053596 10 1 0 3.345932 0.570679 -0.022141 11 1 0 2.779971 -0.741858 0.781427 12 1 0 1.255728 1.081142 -0.896599 13 1 0 1.291827 1.032005 0.875295 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9084607 1.8646436 1.6079592 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.7313488975 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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 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) = -323.694049621 A.U. after 14 cycles Convg = 0.7722D-08 -V/T = 2.0069 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) 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 -- -19.19873 -19.10003 -14.31675 -10.30663 -10.21383 Alpha occ. eigenvalues -- -10.19777 -1.16297 -0.99455 -0.88770 -0.78351 Alpha occ. eigenvalues -- -0.69231 -0.62764 -0.51589 -0.50061 -0.47813 Alpha occ. eigenvalues -- -0.46038 -0.43696 -0.41894 -0.38230 -0.36869 Alpha occ. eigenvalues -- -0.35491 -0.29482 -0.24871 -0.23749 Alpha virt. eigenvalues -- 0.02626 0.06932 0.09140 0.12092 0.13674 Alpha virt. eigenvalues -- 0.15869 0.17340 0.20646 0.21370 0.23313 Alpha virt. eigenvalues -- 0.29666 0.33449 0.41987 0.52738 0.53961 Alpha virt. eigenvalues -- 0.58142 0.59188 0.60243 0.64442 0.66584 Alpha virt. eigenvalues -- 0.67540 0.72551 0.74791 0.78764 0.82068 Alpha virt. eigenvalues -- 0.84225 0.85347 0.86520 0.89725 0.90735 Alpha virt. eigenvalues -- 0.91667 0.94275 0.96396 0.97517 0.99618 Alpha virt. eigenvalues -- 1.03430 1.05921 1.10197 1.10967 1.29914 Alpha virt. eigenvalues -- 1.33550 1.41176 1.42782 1.46600 1.54409 Alpha virt. eigenvalues -- 1.63512 1.67411 1.70048 1.79256 1.79538 Alpha virt. eigenvalues -- 1.83877 1.84942 1.88410 1.92532 1.96630 Alpha virt. eigenvalues -- 2.00943 2.04925 2.08876 2.10999 2.17772 Alpha virt. eigenvalues -- 2.20525 2.30311 2.31736 2.32957 2.45585 Alpha virt. eigenvalues -- 2.56195 2.57284 2.66175 2.67893 2.70977 Alpha virt. eigenvalues -- 2.85406 2.95349 3.06104 3.20055 3.76927 Alpha virt. eigenvalues -- 3.91322 4.16043 4.17272 4.35248 4.57128 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.537677 2 C -0.352895 3 O -0.510814 4 O -0.476810 5 N -0.710908 6 C -0.147666 7 H 0.202717 8 H 0.179577 9 H 0.413390 10 H 0.298151 11 H 0.290316 12 H 0.152166 13 H 0.125100 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.537677 2 C 0.029399 3 O -0.510814 4 O -0.063420 5 N -0.122441 6 C 0.129599 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 718.3474 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3364 Y= 2.6778 Z= 1.2686 Tot= 3.2505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.140496730 RMS 0.027451330 Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00823 0.01416 0.02033 0.03965 Eigenvalues --- 0.03978 0.04132 0.05029 0.05304 0.05470 Eigenvalues --- 0.09508 0.10091 0.12842 0.13257 0.16000 Eigenvalues --- 0.16000 0.16000 0.22016 0.22056 0.25000 Eigenvalues --- 0.25000 0.27740 0.34404 0.34415 0.34557 Eigenvalues --- 0.34571 0.36265 0.38130 0.43891 0.44008 Eigenvalues --- 0.76874 0.92278 0.943541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=4.980D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.263D-01. Angle between NR and scaled steps= 24.77 degrees. Angle between quadratic step and forces= 28.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04209063 RMS(Int)= 0.00180250 Iteration 2 RMS(Cart)= 0.00286254 RMS(Int)= 0.00019169 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00019162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74177 0.03867 0.00000 0.07619 0.07619 2.81796 R2 2.30989 0.02299 0.00000 0.02149 0.02149 2.33138 R3 2.31900 0.14050 0.00000 0.13393 0.13393 2.45293 R4 2.92710 -0.00801 0.00000 -0.01983 -0.01983 2.90727 R5 2.06635 0.00104 0.00000 0.00220 0.00220 2.06855 R6 2.06654 0.00186 0.00000 0.00396 0.00396 2.07050 R7 1.66346 0.11628 0.00000 0.12993 0.12993 1.79339 R8 2.76969 0.00964 0.00000 0.01973 0.01973 2.78942 R9 1.93285 -0.00330 0.00000 -0.00583 -0.00583 1.92702 R10 1.93144 -0.00126 0.00000 -0.00222 -0.00222 1.92922 R11 2.06400 0.00209 0.00000 0.00442 0.00442 2.06842 R12 2.06377 0.00725 0.00000 0.01536 0.01536 2.07913 A1 2.09091 0.00069 0.00000 0.00184 0.00184 2.09275 A2 2.14723 -0.04096 0.00000 -0.10887 -0.10887 2.03836 A3 2.04504 0.04027 0.00000 0.10703 0.10703 2.15207 A4 2.02648 0.00077 0.00000 0.00321 0.00321 2.02969 A5 1.88635 -0.00081 0.00000 -0.00343 -0.00346 1.88290 A6 1.88585 -0.00233 0.00000 -0.00937 -0.00941 1.87643 A7 1.89245 0.00111 0.00000 0.00553 0.00553 1.89797 A8 1.89125 0.00281 0.00000 0.01203 0.01204 1.90329 A9 1.87637 -0.00178 0.00000 -0.00916 -0.00923 1.86714 A10 2.11713 -0.03441 0.00000 -0.12021 -0.12021 1.99692 A11 1.85696 0.00713 0.00000 0.02555 0.02538 1.88234 A12 1.87254 0.00613 0.00000 0.02205 0.02188 1.89442 A13 1.86085 -0.00445 0.00000 -0.01402 -0.01442 1.84643 A14 1.96913 -0.01417 0.00000 -0.03973 -0.03959 1.92954 A15 1.92208 0.00254 0.00000 0.00014 0.00007 1.92215 A16 1.92296 -0.00243 0.00000 -0.01321 -0.01266 1.91030 A17 1.87595 0.00378 0.00000 0.00912 0.00865 1.88460 A18 1.87741 0.01432 0.00000 0.05795 0.05777 1.93519 A19 1.89400 -0.00344 0.00000 -0.01209 -0.01265 1.88136 D1 3.14065 -0.00030 0.00000 -0.00100 -0.00098 3.13967 D2 1.01085 -0.00166 0.00000 -0.00779 -0.00775 1.00310 D3 -1.01470 0.00208 0.00000 0.00966 0.00963 -1.00507 D4 -0.00070 -0.00017 0.00000 -0.00007 -0.00007 -0.00076 D5 -2.13049 -0.00152 0.00000 -0.00685 -0.00683 -2.13733 D6 2.12714 0.00222 0.00000 0.01059 0.01055 2.13769 D7 3.14075 -0.00018 0.00000 -0.00113 -0.00115 3.13960 D8 -0.00061 -0.00004 0.00000 -0.00020 -0.00018 -0.00079 D9 -3.13531 0.00319 0.00000 0.01749 0.01752 -3.11779 D10 -1.03931 0.00032 0.00000 0.00270 0.00276 -1.03655 D11 1.04939 -0.00388 0.00000 -0.02052 -0.02059 1.02880 D12 -1.00873 0.00353 0.00000 0.01956 0.01958 -0.98916 D13 1.08727 0.00066 0.00000 0.00476 0.00482 1.09208 D14 -3.10722 -0.00353 0.00000 -0.01845 -0.01853 -3.12575 D15 1.02290 0.00352 0.00000 0.01816 0.01817 1.04108 D16 3.11891 0.00065 0.00000 0.00336 0.00341 3.12232 D17 -1.07558 -0.00354 0.00000 -0.01986 -0.01993 -1.09551 D18 -3.09602 -0.00112 0.00000 -0.01049 -0.01034 -3.10636 D19 1.06486 0.00201 0.00000 0.00803 0.00816 1.07302 D20 -0.97159 -0.00324 0.00000 -0.01219 -0.01281 -0.98440 D21 -1.10953 -0.00004 0.00000 -0.00440 -0.00403 -1.11356 D22 3.05134 0.00308 0.00000 0.01412 0.01448 3.06582 D23 1.01489 -0.00217 0.00000 -0.00609 -0.00649 1.00841 Item Value Threshold Converged? Maximum Force 0.140497 0.002500 NO RMS Force 0.027451 0.001667 NO Maximum Displacement 0.143949 0.010000 NO RMS Displacement 0.041697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491201 0.000000 3 O 1.233711 2.362243 0.000000 4 O 1.298037 2.377691 2.228357 0.000000 5 N 3.843911 2.477971 4.838549 4.226833 0.000000 6 C 2.573512 1.538459 3.710519 2.766526 1.476095 7 H 2.103407 1.094630 2.645044 3.089182 2.685407 8 H 2.099383 1.095660 2.640366 3.085976 2.713916 9 H 1.898395 3.224957 2.373604 0.949022 5.175592 10 H 4.592358 3.351926 5.676744 4.742885 1.019736 11 H 4.097175 2.694560 4.979508 4.615941 1.020902 12 H 2.842290 2.173486 4.008273 2.727143 2.091502 13 H 2.830897 2.169040 3.997710 2.713120 2.132348 6 7 8 9 10 6 C 0.000000 7 H 2.155802 0.000000 8 H 2.160491 1.760444 0.000000 9 H 3.715025 3.857511 3.854130 0.000000 10 H 2.035070 3.624434 3.630095 5.680164 0.000000 11 H 2.044389 3.019557 2.500698 5.546200 1.627504 12 H 1.094563 2.507650 3.069629 3.612960 2.362885 13 H 1.100226 3.064897 2.506869 3.599206 2.377052 11 12 13 11 H 0.000000 12 H 2.933265 0.000000 13 H 2.396056 1.773300 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187105 -0.100945 -0.000366 2 6 0 0.210122 -0.621215 -0.027869 3 8 0 -2.136888 -0.888283 -0.007665 4 8 0 -1.330670 1.188787 0.029276 5 7 0 2.654219 -0.216401 -0.081295 6 6 0 1.330270 0.433322 -0.019048 7 1 0 0.319619 -1.243263 -0.921895 8 1 0 0.333324 -1.281069 0.838090 9 1 0 -2.232870 1.482808 0.044399 10 1 0 3.363604 0.514934 -0.039046 11 1 0 2.781316 -0.775884 0.763137 12 1 0 1.235405 1.090951 -0.888871 13 1 0 1.240817 1.055324 0.884063 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1342410 1.8750122 1.5932929 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.2787397193 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.726557781 A.U. after 13 cycles Convg = 0.2753D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041201583 RMS 0.008435046 Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00823 0.01416 0.02092 0.03923 Eigenvalues --- 0.03978 0.04328 0.04793 0.05416 0.05432 Eigenvalues --- 0.09149 0.10146 0.12633 0.13288 0.15363 Eigenvalues --- 0.16000 0.16027 0.21822 0.22039 0.24265 Eigenvalues --- 0.27654 0.28328 0.34401 0.34414 0.34558 Eigenvalues --- 0.34594 0.36386 0.37729 0.43896 0.44008 Eigenvalues --- 0.69820 0.84693 1.010491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.35865 -0.35865 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05513439 RMS(Int)= 0.00250541 Iteration 2 RMS(Cart)= 0.00349088 RMS(Int)= 0.00021396 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00021391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81796 0.01391 0.02733 0.02010 0.04743 2.86539 R2 2.33138 -0.02172 0.00771 -0.03807 -0.03036 2.30102 R3 2.45293 0.04120 0.04803 0.01820 0.06624 2.51917 R4 2.90727 -0.00319 -0.00711 -0.00707 -0.01419 2.89308 R5 2.06855 0.00054 0.00079 0.00125 0.00204 2.07059 R6 2.07050 0.00092 0.00142 0.00204 0.00346 2.07395 R7 1.79339 0.02435 0.04660 0.00056 0.04716 1.84055 R8 2.78942 -0.00106 0.00708 -0.01174 -0.00466 2.78475 R9 1.92702 -0.00051 -0.00209 0.00058 -0.00152 1.92551 R10 1.92922 -0.00042 -0.00080 -0.00046 -0.00126 1.92797 R11 2.06842 0.00013 0.00159 -0.00125 0.00033 2.06876 R12 2.07913 0.00170 0.00551 0.00054 0.00605 2.08517 A1 2.09275 0.01284 0.00066 0.06895 0.06960 2.16235 A2 2.03836 -0.01121 -0.03905 -0.01202 -0.05107 1.98729 A3 2.15207 -0.00163 0.03839 -0.05693 -0.01855 2.13353 A4 2.02969 0.00190 0.00115 0.01363 0.01474 2.04443 A5 1.88290 -0.00141 -0.00124 -0.01119 -0.01267 1.87022 A6 1.87643 -0.00226 -0.00338 -0.01739 -0.02102 1.85542 A7 1.89797 0.00086 0.00198 0.01239 0.01439 1.91236 A8 1.90329 0.00172 0.00432 0.01620 0.02059 1.92388 A9 1.86714 -0.00110 -0.00331 -0.01679 -0.02049 1.84665 A10 1.99692 -0.02075 -0.04311 -0.10999 -0.15311 1.84381 A11 1.88234 0.00328 0.00910 0.01656 0.02547 1.90781 A12 1.89442 0.00142 0.00785 0.00267 0.01032 1.90474 A13 1.84643 -0.00144 -0.00517 0.00193 -0.00366 1.84277 A14 1.92954 -0.00584 -0.01420 -0.01414 -0.02865 1.90089 A15 1.92215 0.00094 0.00002 -0.01423 -0.01482 1.90732 A16 1.91030 -0.00028 -0.00454 0.00933 0.00501 1.91531 A17 1.88460 0.00089 0.00310 -0.01465 -0.01240 1.87220 A18 1.93519 0.00627 0.02072 0.04769 0.06844 2.00363 A19 1.88136 -0.00184 -0.00454 -0.01454 -0.01927 1.86209 D1 3.13967 -0.00008 -0.00035 0.00662 0.00626 -3.13725 D2 1.00310 -0.00142 -0.00278 -0.01032 -0.01291 0.99019 D3 -1.00507 0.00170 0.00345 0.02356 0.02674 -0.97833 D4 -0.00076 0.00002 -0.00002 0.01120 0.01124 0.01048 D5 -2.13733 -0.00131 -0.00245 -0.00573 -0.00794 -2.14526 D6 2.13769 0.00181 0.00378 0.02815 0.03172 2.16941 D7 3.13960 -0.00016 -0.00041 -0.00526 -0.00558 3.13402 D8 -0.00079 -0.00006 -0.00007 -0.00060 -0.00076 -0.00155 D9 -3.11779 0.00190 0.00628 0.07581 0.08194 -3.03586 D10 -1.03655 -0.00007 0.00099 0.03969 0.04085 -0.99570 D11 1.02880 -0.00194 -0.00738 0.01907 0.01170 1.04050 D12 -0.98916 0.00206 0.00702 0.08052 0.08742 -0.90174 D13 1.09208 0.00009 0.00173 0.04440 0.04633 1.13842 D14 -3.12575 -0.00178 -0.00665 0.02378 0.01718 -3.10857 D15 1.04108 0.00217 0.00652 0.07626 0.08256 1.12363 D16 3.12232 0.00019 0.00122 0.04014 0.04147 -3.11939 D17 -1.09551 -0.00167 -0.00715 0.01952 0.01232 -1.08319 D18 -3.10636 -0.00117 -0.00371 -0.05963 -0.06323 3.11360 D19 1.07302 0.00061 0.00293 -0.02457 -0.02183 1.05118 D20 -0.98440 -0.00126 -0.00459 -0.02524 -0.03011 -1.01451 D21 -1.11356 -0.00045 -0.00144 -0.04755 -0.04865 -1.16221 D22 3.06582 0.00133 0.00519 -0.01250 -0.00726 3.05857 D23 1.00841 -0.00054 -0.00233 -0.01317 -0.01553 0.99287 Item Value Threshold Converged? Maximum Force 0.041202 0.002500 NO RMS Force 0.008435 0.001667 NO Maximum Displacement 0.164005 0.010000 NO RMS Displacement 0.055400 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516298 0.000000 3 O 1.217646 2.416822 0.000000 4 O 1.333087 2.389933 2.234225 0.000000 5 N 3.846648 2.444981 4.857428 4.208080 0.000000 6 C 2.600122 1.530953 3.742312 2.757662 1.473629 7 H 2.116575 1.095710 2.701810 3.102942 2.620601 8 H 2.106701 1.097489 2.685059 3.103293 2.732297 9 H 1.850928 3.206843 2.247200 0.973975 5.171545 10 H 4.622458 3.335849 5.712243 4.751595 1.018934 11 H 4.138672 2.688304 5.045537 4.646297 1.020235 12 H 2.837103 2.156186 4.001775 2.664587 2.080350 13 H 2.866550 2.168516 4.025452 2.714849 2.180182 6 7 8 9 10 6 C 0.000000 7 H 2.160599 0.000000 8 H 2.170325 1.749321 0.000000 9 H 3.728623 3.827856 3.826703 0.000000 10 H 2.050079 3.565445 3.664983 5.724450 0.000000 11 H 2.048910 2.966268 2.546932 5.585009 1.624077 12 H 1.094739 2.518888 3.068828 3.592052 2.362156 13 H 1.103427 3.073064 2.519853 3.641991 2.465579 11 12 13 11 H 0.000000 12 H 2.929158 0.000000 13 H 2.456485 1.763472 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198226 -0.129139 -0.001000 2 6 0 0.236530 -0.619680 0.000608 3 8 0 -2.167644 -0.865688 -0.020641 4 8 0 -1.314175 1.198813 0.013765 5 7 0 2.645600 -0.219240 -0.117568 6 6 0 1.337889 0.443236 0.032762 7 1 0 0.362789 -1.252349 -0.885039 8 1 0 0.331713 -1.291025 0.863578 9 1 0 -2.271290 1.378987 0.003887 10 1 0 3.381551 0.485433 -0.123733 11 1 0 2.824964 -0.795666 0.704892 12 1 0 1.214914 1.117165 -0.821141 13 1 0 1.233558 1.060632 0.941326 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1779490 1.8614238 1.5846616 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.4868100687 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.732918983 A.U. after 12 cycles Convg = 0.8937D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018142718 RMS 0.002722479 Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.96D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00819 0.01414 0.02039 0.03794 Eigenvalues --- 0.03978 0.04460 0.04582 0.05286 0.05571 Eigenvalues --- 0.08873 0.10312 0.12566 0.13354 0.15844 Eigenvalues --- 0.16002 0.16232 0.21706 0.22115 0.23568 Eigenvalues --- 0.27635 0.28390 0.34373 0.34413 0.34561 Eigenvalues --- 0.34606 0.36044 0.37992 0.43898 0.44011 Eigenvalues --- 0.59906 0.83528 1.017181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.00926 0.07024 -0.07949 Cosine: 0.962 > 0.840 Length: 0.909 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02474472 RMS(Int)= 0.00026092 Iteration 2 RMS(Cart)= 0.00037370 RMS(Int)= 0.00004194 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86539 -0.00032 0.00650 -0.00299 0.00351 2.86890 R2 2.30102 -0.00660 0.00143 -0.01068 -0.00926 2.29176 R3 2.51917 0.01814 0.01126 0.01578 0.02704 2.54621 R4 2.89308 -0.00051 -0.00171 -0.00129 -0.00300 2.89008 R5 2.07059 0.00026 0.00019 0.00073 0.00093 2.07152 R6 2.07395 0.00067 0.00035 0.00190 0.00225 2.07621 R7 1.84055 0.00268 0.01077 -0.00171 0.00905 1.84960 R8 2.78475 -0.00263 0.00153 -0.00910 -0.00757 2.77718 R9 1.92551 0.00010 -0.00048 0.00054 0.00006 1.92557 R10 1.92797 0.00022 -0.00019 0.00057 0.00038 1.92835 R11 2.06876 0.00041 0.00035 0.00086 0.00122 2.06997 R12 2.08517 -0.00046 0.00128 -0.00205 -0.00077 2.08440 A1 2.16235 0.00061 0.00079 0.00755 0.00833 2.17069 A2 1.98729 -0.00095 -0.00913 0.00140 -0.00773 1.97956 A3 2.13353 0.00033 0.00834 -0.00892 -0.00059 2.13294 A4 2.04443 -0.00128 0.00039 -0.00476 -0.00437 2.04006 A5 1.87022 0.00068 -0.00039 0.00208 0.00167 1.87189 A6 1.85542 0.00001 -0.00094 -0.00094 -0.00190 1.85352 A7 1.91236 0.00007 0.00057 -0.00070 -0.00013 1.91224 A8 1.92388 0.00103 0.00115 0.00793 0.00908 1.93297 A9 1.84665 -0.00046 -0.00092 -0.00378 -0.00474 1.84191 A10 1.84381 0.00166 -0.01097 0.01040 -0.00057 1.84324 A11 1.90781 0.00002 0.00225 0.00079 0.00299 1.91079 A12 1.90474 0.00095 0.00183 0.00586 0.00763 1.91237 A13 1.84277 -0.00017 -0.00118 0.00267 0.00137 1.84414 A14 1.90089 0.00050 -0.00341 0.00364 0.00020 1.90110 A15 1.90732 -0.00022 -0.00013 0.00333 0.00310 1.91042 A16 1.91531 -0.00003 -0.00096 -0.00254 -0.00341 1.91190 A17 1.87220 0.00064 0.00057 0.01051 0.01094 1.88314 A18 2.00363 -0.00084 0.00523 -0.01292 -0.00769 1.99593 A19 1.86209 -0.00004 -0.00118 -0.00118 -0.00244 1.85965 D1 -3.13725 -0.00008 -0.00002 0.00763 0.00762 -3.12964 D2 0.99019 0.00018 -0.00074 0.01023 0.00952 0.99971 D3 -0.97833 0.00040 0.00101 0.01403 0.01504 -0.96329 D4 0.01048 -0.00021 0.00010 0.00150 0.00160 0.01208 D5 -2.14526 0.00006 -0.00062 0.00411 0.00350 -2.14176 D6 2.16941 0.00027 0.00113 0.00791 0.00901 2.17842 D7 3.13402 0.00002 -0.00014 0.00196 0.00179 3.13581 D8 -0.00155 -0.00010 -0.00002 -0.00412 -0.00412 -0.00567 D9 -3.03586 -0.00068 0.00215 -0.04627 -0.04414 -3.08000 D10 -0.99570 0.00025 0.00060 -0.02974 -0.02912 -1.02481 D11 1.04050 0.00006 -0.00153 -0.03069 -0.03223 1.00828 D12 -0.90174 -0.00066 0.00237 -0.04760 -0.04525 -0.94699 D13 1.13842 0.00026 0.00081 -0.03106 -0.03022 1.10819 D14 -3.10857 0.00007 -0.00131 -0.03201 -0.03333 3.14128 D15 1.12363 -0.00059 0.00221 -0.04801 -0.04582 1.07781 D16 -3.11939 0.00034 0.00066 -0.03147 -0.03080 3.13300 D17 -1.08319 0.00015 -0.00147 -0.03243 -0.03391 -1.11710 D18 3.11360 -0.00011 -0.00141 -0.01581 -0.01719 3.09641 D19 1.05118 -0.00047 0.00045 -0.02755 -0.02713 1.02405 D20 -1.01451 -0.00036 -0.00130 -0.02556 -0.02695 -1.04146 D21 -1.16221 0.00022 -0.00077 -0.00899 -0.00966 -1.17187 D22 3.05857 -0.00015 0.00108 -0.02072 -0.01960 3.03896 D23 0.99287 -0.00004 -0.00066 -0.01874 -0.01943 0.97345 Item Value Threshold Converged? Maximum Force 0.018143 0.002500 NO RMS Force 0.002722 0.001667 NO Maximum Displacement 0.079614 0.010000 NO RMS Displacement 0.024806 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518155 0.000000 3 O 1.212748 2.419585 0.000000 4 O 1.347398 2.397161 2.242354 0.000000 5 N 3.843632 2.440628 4.856694 4.199691 0.000000 6 C 2.596869 1.529366 3.737780 2.748340 1.469622 7 H 2.119797 1.096201 2.712081 3.111655 2.636930 8 H 2.107730 1.098681 2.684420 3.114788 2.715439 9 H 1.866332 3.218434 2.258717 0.978766 5.168867 10 H 4.619794 3.332794 5.710329 4.740121 1.018969 11 H 4.134513 2.694652 5.046001 4.629667 1.020438 12 H 2.847539 2.157543 4.008105 2.674278 2.085424 13 H 2.845068 2.164315 4.001595 2.673165 2.171083 6 7 8 9 10 6 C 0.000000 7 H 2.159479 0.000000 8 H 2.176402 1.747522 0.000000 9 H 3.724191 3.842487 3.841544 0.000000 10 H 2.048627 3.573026 3.658638 5.717927 0.000000 11 H 2.050798 3.004857 2.540349 5.572411 1.625109 12 H 1.095382 2.508999 3.075551 3.606211 2.360849 13 H 1.103019 3.070327 2.536364 3.603861 2.466782 11 12 13 11 H 0.000000 12 H 2.935816 0.000000 13 H 2.446178 1.762058 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198368 -0.136526 -0.002940 2 6 0 0.238285 -0.627027 -0.018180 3 8 0 -2.169807 -0.862471 -0.011139 4 8 0 -1.305553 1.206390 0.020906 5 7 0 2.643311 -0.218636 -0.093871 6 6 0 1.333697 0.439809 0.011721 7 1 0 0.358943 -1.252102 -0.910580 8 1 0 0.337689 -1.311064 0.835817 9 1 0 -2.266181 1.393927 0.023203 10 1 0 3.377656 0.487373 -0.118046 11 1 0 2.817975 -0.769081 0.747437 12 1 0 1.220137 1.103741 -0.852085 13 1 0 1.211803 1.068772 0.909607 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1260635 1.8659010 1.5861090 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3536516914 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733386471 A.U. after 12 cycles Convg = 0.3422D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007506662 RMS 0.001113938 Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.29D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00240 0.00783 0.01392 0.02050 0.03810 Eigenvalues --- 0.03978 0.04485 0.04680 0.05262 0.05544 Eigenvalues --- 0.08868 0.10345 0.12570 0.13504 0.15974 Eigenvalues --- 0.16129 0.16379 0.21915 0.22130 0.22851 Eigenvalues --- 0.27765 0.28259 0.34383 0.34439 0.34594 Eigenvalues --- 0.34601 0.35783 0.38396 0.43876 0.43979 Eigenvalues --- 0.49380 0.80423 1.008091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.30156 -0.28450 -0.00916 -0.00789 Cosine: 0.993 > 0.710 Length: 0.938 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01394076 RMS(Int)= 0.00009224 Iteration 2 RMS(Cart)= 0.00012090 RMS(Int)= 0.00000968 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000968 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86890 -0.00123 0.00247 -0.00436 -0.00189 2.86700 R2 2.29176 -0.00143 -0.00314 -0.00099 -0.00413 2.28763 R3 2.54621 0.00751 0.01034 0.00677 0.01711 2.56333 R4 2.89008 0.00030 -0.00130 0.00178 0.00048 2.89056 R5 2.07152 0.00010 0.00033 0.00026 0.00059 2.07211 R6 2.07621 -0.00013 0.00077 -0.00081 -0.00005 2.07616 R7 1.84960 -0.00205 0.00456 -0.00452 0.00004 1.84964 R8 2.77718 -0.00076 -0.00221 -0.00164 -0.00385 2.77333 R9 1.92557 -0.00012 -0.00005 -0.00035 -0.00041 1.92516 R10 1.92835 -0.00031 0.00008 -0.00096 -0.00088 1.92747 R11 2.06997 -0.00017 0.00041 -0.00083 -0.00042 2.06955 R12 2.08440 -0.00007 -0.00001 -0.00013 -0.00014 2.08427 A1 2.17069 0.00014 0.00372 0.00046 0.00416 2.17484 A2 1.97956 -0.00036 -0.00406 -0.00061 -0.00469 1.97486 A3 2.13294 0.00022 0.00035 0.00015 0.00048 2.13342 A4 2.04006 -0.00013 -0.00104 0.00031 -0.00073 2.03933 A5 1.87189 -0.00000 0.00026 0.00022 0.00047 1.87236 A6 1.85352 0.00016 -0.00100 0.00109 0.00008 1.85360 A7 1.91224 0.00016 0.00025 0.00192 0.00217 1.91441 A8 1.93297 -0.00013 0.00319 -0.00325 -0.00006 1.93291 A9 1.84191 -0.00006 -0.00185 -0.00031 -0.00217 1.83974 A10 1.84324 0.00073 -0.00373 0.00484 0.00111 1.84435 A11 1.91079 0.00013 0.00154 0.00133 0.00285 1.91364 A12 1.91237 -0.00016 0.00265 -0.00193 0.00071 1.91308 A13 1.84414 0.00013 0.00024 0.00237 0.00257 1.84671 A14 1.90110 0.00073 -0.00074 0.00464 0.00388 1.90498 A15 1.91042 -0.00034 0.00068 -0.00438 -0.00371 1.90671 A16 1.91190 -0.00015 -0.00104 0.00166 0.00061 1.91251 A17 1.88314 -0.00023 0.00315 -0.00450 -0.00136 1.88177 A18 1.99593 -0.00015 -0.00070 0.00265 0.00194 1.99787 A19 1.85965 0.00010 -0.00116 -0.00068 -0.00186 1.85779 D1 -3.12964 0.00011 0.00240 0.00512 0.00751 -3.12212 D2 0.99971 -0.00001 0.00259 0.00218 0.00477 1.00448 D3 -0.96329 -0.00002 0.00507 0.00193 0.00699 -0.95630 D4 0.01208 0.00029 0.00067 0.01790 0.01857 0.03065 D5 -2.14176 0.00017 0.00087 0.01495 0.01583 -2.12594 D6 2.17842 0.00017 0.00334 0.01471 0.01805 2.19647 D7 3.13581 -0.00010 0.00044 -0.00637 -0.00593 3.12988 D8 -0.00567 0.00008 -0.00126 0.00609 0.00483 -0.00084 D9 -3.08000 0.00010 -0.01178 0.02242 0.01064 -3.06935 D10 -1.02481 0.00006 -0.00806 0.01717 0.00911 -1.01570 D11 1.00828 -0.00010 -0.00968 0.01479 0.00510 1.01338 D12 -0.94699 0.00013 -0.01200 0.02452 0.01253 -0.93446 D13 1.10819 0.00009 -0.00829 0.01928 0.01099 1.11919 D14 3.14128 -0.00007 -0.00990 0.01689 0.00699 -3.13492 D15 1.07781 0.00008 -0.01227 0.02341 0.01114 1.08895 D16 3.13300 0.00004 -0.00855 0.01816 0.00961 -3.14058 D17 -1.11710 -0.00012 -0.01017 0.01578 0.00560 -1.11150 D18 3.09641 -0.00031 -0.00634 -0.02113 -0.02748 3.06892 D19 1.02405 -0.00018 -0.00849 -0.01592 -0.02443 0.99963 D20 -1.04146 -0.00006 -0.00874 -0.01359 -0.02234 -1.06380 D21 -1.17187 -0.00018 -0.00378 -0.01862 -0.02238 -1.19425 D22 3.03896 -0.00005 -0.00592 -0.01341 -0.01933 3.01963 D23 0.97345 0.00007 -0.00617 -0.01108 -0.01724 0.95620 Item Value Threshold Converged? Maximum Force 0.007507 0.002500 NO RMS Force 0.001114 0.001667 YES Maximum Displacement 0.044410 0.010000 NO RMS Displacement 0.013966 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517153 0.000000 3 O 1.210562 2.419404 0.000000 4 O 1.356453 2.399987 2.248826 0.000000 5 N 3.842784 2.442569 4.857849 4.193490 0.000000 6 C 2.595649 1.529618 3.736051 2.744008 1.467584 7 H 2.119508 1.096514 2.715239 3.110374 2.636869 8 H 2.106904 1.098657 2.683338 3.124970 2.723667 9 H 1.874926 3.221774 2.268069 0.978789 5.163276 10 H 4.617822 3.334425 5.709461 4.730272 1.018753 11 H 4.146320 2.708101 5.061979 4.637484 1.019971 12 H 2.839110 2.154877 4.000360 2.650336 2.082493 13 H 2.846534 2.164929 3.999480 2.678822 2.170538 6 7 8 9 10 6 C 0.000000 7 H 2.161520 0.000000 8 H 2.176562 1.746312 0.000000 9 H 3.720007 3.842680 3.852509 0.000000 10 H 2.048628 3.567724 3.671424 5.707730 0.000000 11 H 2.049140 3.016942 2.562893 5.582156 1.626147 12 H 1.095160 2.512155 3.073560 3.583078 2.351117 13 H 1.102946 3.072148 2.534890 3.607920 2.476262 11 12 13 11 H 0.000000 12 H 2.932582 0.000000 13 H 2.440668 1.760602 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198915 -0.140521 -0.000307 2 6 0 0.236365 -0.631835 -0.018645 3 8 0 -2.172216 -0.860272 -0.010387 4 8 0 -1.299420 1.212115 0.015225 5 7 0 2.641837 -0.215658 -0.100161 6 6 0 1.332101 0.434566 0.024757 7 1 0 0.357630 -1.249765 -0.916308 8 1 0 0.334009 -1.324886 0.828227 9 1 0 -2.258814 1.406001 0.014991 10 1 0 3.373147 0.492388 -0.141572 11 1 0 2.833164 -0.764033 0.738301 12 1 0 1.211240 1.111260 -0.827800 13 1 0 1.212547 1.050639 0.931758 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0894564 1.8675233 1.5862701 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2495161163 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733491353 A.U. after 11 cycles Convg = 0.4428D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002289403 RMS 0.000395469 Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 7.32D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00243 0.00698 0.01297 0.02186 0.03817 Eigenvalues --- 0.03977 0.04455 0.04835 0.05261 0.05545 Eigenvalues --- 0.08871 0.10409 0.12613 0.13511 0.15638 Eigenvalues --- 0.16041 0.16353 0.21766 0.22189 0.23144 Eigenvalues --- 0.27772 0.28320 0.34418 0.34439 0.34575 Eigenvalues --- 0.34636 0.36062 0.37557 0.43747 0.44022 Eigenvalues --- 0.48905 0.74284 1.020291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.06671 0.09513 -0.16863 -0.00083 0.00762 Cosine: 0.989 > 0.500 Length: 0.932 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00644349 RMS(Int)= 0.00003466 Iteration 2 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86700 -0.00083 -0.00046 -0.00202 -0.00248 2.86453 R2 2.28763 0.00049 -0.00173 0.00105 -0.00068 2.28695 R3 2.56333 0.00122 0.00405 0.00215 0.00620 2.56953 R4 2.89056 0.00018 -0.00021 0.00085 0.00064 2.89120 R5 2.07211 -0.00006 0.00016 -0.00016 -0.00000 2.07211 R6 2.07616 -0.00003 0.00031 -0.00035 -0.00004 2.07612 R7 1.84964 -0.00229 0.00016 -0.00286 -0.00271 1.84694 R8 2.77333 0.00016 -0.00160 0.00097 -0.00063 2.77270 R9 1.92516 -0.00013 0.00004 -0.00044 -0.00040 1.92477 R10 1.92747 -0.00002 0.00003 -0.00027 -0.00024 1.92722 R11 2.06955 -0.00001 0.00013 -0.00023 -0.00009 2.06946 R12 2.08427 0.00000 -0.00029 0.00027 -0.00002 2.08425 A1 2.17484 0.00006 0.00114 0.00033 0.00145 2.17629 A2 1.97486 0.00021 -0.00039 -0.00026 -0.00067 1.97419 A3 2.13342 -0.00027 -0.00075 0.00005 -0.00072 2.13270 A4 2.03933 0.00017 -0.00088 0.00135 0.00048 2.03980 A5 1.87236 -0.00003 0.00041 -0.00076 -0.00034 1.87202 A6 1.85360 0.00006 -0.00009 0.00142 0.00134 1.85493 A7 1.91441 -0.00015 -0.00002 -0.00113 -0.00114 1.91326 A8 1.93291 -0.00013 0.00123 -0.00147 -0.00024 1.93267 A9 1.83974 0.00009 -0.00070 0.00061 -0.00009 1.83966 A10 1.84435 0.00009 0.00194 -0.00153 0.00040 1.84475 A11 1.91364 -0.00021 0.00031 -0.00068 -0.00037 1.91327 A12 1.91308 0.00025 0.00105 0.00117 0.00221 1.91529 A13 1.84671 0.00001 0.00053 0.00041 0.00094 1.84765 A14 1.90498 0.00006 0.00079 0.00023 0.00101 1.90599 A15 1.90671 0.00000 0.00035 -0.00059 -0.00023 1.90648 A16 1.91251 -0.00012 -0.00045 -0.00124 -0.00169 1.91082 A17 1.88177 0.00006 0.00170 -0.00021 0.00149 1.88327 A18 1.99787 -0.00004 -0.00202 0.00157 -0.00045 1.99743 A19 1.85779 0.00004 -0.00029 0.00017 -0.00011 1.85768 D1 -3.12212 0.00025 0.00170 0.01622 0.01792 -3.10420 D2 1.00448 0.00035 0.00201 0.01737 0.01937 1.02386 D3 -0.95630 0.00024 0.00264 0.01636 0.01901 -0.93729 D4 0.03065 -0.00005 0.00142 0.00403 0.00545 0.03609 D5 -2.12594 0.00005 0.00173 0.00518 0.00690 -2.11903 D6 2.19647 -0.00006 0.00237 0.00417 0.00654 2.20301 D7 3.12988 0.00014 -0.00006 0.00572 0.00566 3.13554 D8 -0.00084 -0.00015 -0.00034 -0.00614 -0.00647 -0.00731 D9 -3.06935 -0.00004 -0.00712 0.00152 -0.00560 -3.07496 D10 -1.01570 0.00007 -0.00440 0.00105 -0.00335 -1.01905 D11 1.01338 0.00006 -0.00480 0.00022 -0.00457 1.00881 D12 -0.93446 -0.00007 -0.00723 0.00058 -0.00665 -0.94111 D13 1.11919 0.00003 -0.00451 0.00011 -0.00440 1.11479 D14 -3.13492 0.00002 -0.00490 -0.00072 -0.00562 -3.14053 D15 1.08895 -0.00013 -0.00737 -0.00021 -0.00757 1.08138 D16 -3.14058 -0.00003 -0.00465 -0.00067 -0.00532 3.13728 D17 -1.11150 -0.00004 -0.00505 -0.00150 -0.00654 -1.11804 D18 3.06892 -0.00000 -0.00411 -0.00912 -0.01322 3.05570 D19 0.99963 -0.00008 -0.00593 -0.00842 -0.01436 0.98527 D20 -1.06380 -0.00014 -0.00555 -0.00944 -0.01498 -1.07878 D21 -1.19425 0.00003 -0.00270 -0.00834 -0.01104 -1.20530 D22 3.01963 -0.00005 -0.00452 -0.00765 -0.01218 3.00745 D23 0.95620 -0.00011 -0.00414 -0.00867 -0.01280 0.94341 Item Value Threshold Converged? Maximum Force 0.002289 0.002500 YES RMS Force 0.000395 0.001667 YES Maximum Displacement 0.024207 0.010000 NO RMS Displacement 0.006441 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515842 0.000000 3 O 1.210200 2.418804 0.000000 4 O 1.359735 2.401007 2.250992 0.000000 5 N 3.842519 2.443457 4.858432 4.193544 0.000000 6 C 2.595202 1.529957 3.735596 2.743917 1.467251 7 H 2.118114 1.096513 2.720960 3.108983 2.639980 8 H 2.106766 1.098633 2.678280 3.129377 2.721119 9 H 1.877013 3.221387 2.270482 0.977357 5.162111 10 H 4.616482 3.334366 5.708897 4.728432 1.018542 11 H 4.150411 2.715982 5.065562 4.639768 1.019842 12 H 2.840212 2.154966 4.004704 2.650024 2.083266 13 H 2.843017 2.163973 3.991948 2.675800 2.169933 6 7 8 9 10 6 C 0.000000 7 H 2.160980 0.000000 8 H 2.176670 1.746235 0.000000 9 H 3.718423 3.842004 3.854209 0.000000 10 H 2.047924 3.566060 3.671877 5.704607 0.000000 11 H 2.050273 3.030543 2.568537 5.582228 1.626454 12 H 1.095111 2.509588 3.073501 3.583335 2.346581 13 H 1.102936 3.070929 2.536007 3.601372 2.480296 11 12 13 11 H 0.000000 12 H 2.933489 0.000000 13 H 2.437660 1.760483 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198667 -0.141901 -0.005103 2 6 0 0.235437 -0.632475 -0.026500 3 8 0 -2.172494 -0.860402 -0.003448 4 8 0 -1.298730 1.214011 0.014188 5 7 0 2.642076 -0.215601 -0.095679 6 6 0 1.331779 0.433390 0.025802 7 1 0 0.357306 -1.242055 -0.929772 8 1 0 0.333809 -1.333191 0.813926 9 1 0 -2.256538 1.408393 0.020986 10 1 0 3.371797 0.493365 -0.143675 11 1 0 2.836446 -0.759222 0.745020 12 1 0 1.213458 1.114581 -0.823460 13 1 0 1.207684 1.044384 0.935613 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0764273 1.8676500 1.5860034 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2071915891 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733512145 A.U. after 9 cycles Convg = 0.9881D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001078879 RMS 0.000245810 Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.56D-01 RLast= 5.15D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00240 0.00503 0.01117 0.03256 0.03931 Eigenvalues --- 0.03978 0.04489 0.04953 0.05263 0.05608 Eigenvalues --- 0.08969 0.10315 0.12650 0.13521 0.15762 Eigenvalues --- 0.16101 0.16345 0.21775 0.22292 0.23435 Eigenvalues --- 0.27665 0.28287 0.34407 0.34419 0.34572 Eigenvalues --- 0.34638 0.35825 0.37060 0.43880 0.44039 Eigenvalues --- 0.54954 0.66658 1.041051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.85846 0.35137 -0.19413 -0.02259 -0.00174 DIIS coeff's: 0.00863 Cosine: 0.960 > 0.500 Length: 0.846 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00563502 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00003810 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86453 -0.00033 -0.00098 -0.00091 -0.00188 2.86264 R2 2.28695 0.00062 -0.00089 0.00096 0.00007 2.28702 R3 2.56953 -0.00097 0.00152 0.00075 0.00227 2.57180 R4 2.89120 0.00013 0.00023 0.00039 0.00062 2.89182 R5 2.07211 0.00005 0.00011 0.00003 0.00014 2.07225 R6 2.07612 -0.00012 -0.00003 -0.00022 -0.00024 2.07587 R7 1.84694 -0.00108 -0.00091 -0.00139 -0.00231 1.84463 R8 2.77270 0.00018 -0.00098 0.00087 -0.00011 2.77259 R9 1.92477 -0.00002 0.00003 -0.00022 -0.00019 1.92458 R10 1.92722 -0.00002 -0.00012 -0.00001 -0.00013 1.92710 R11 2.06946 -0.00003 -0.00010 0.00002 -0.00008 2.06938 R12 2.08425 0.00002 -0.00021 0.00020 -0.00001 2.08423 A1 2.17629 0.00005 0.00030 0.00034 0.00064 2.17693 A2 1.97419 0.00022 0.00028 0.00000 0.00028 1.97447 A3 2.13270 -0.00027 -0.00060 -0.00034 -0.00095 2.13176 A4 2.03980 0.00008 -0.00042 0.00068 0.00026 2.04006 A5 1.87202 0.00010 0.00029 0.00056 0.00085 1.87287 A6 1.85493 -0.00007 0.00002 0.00011 0.00014 1.85507 A7 1.91326 -0.00015 0.00047 -0.00174 -0.00127 1.91199 A8 1.93267 0.00001 -0.00008 0.00003 -0.00005 1.93261 A9 1.83966 0.00005 -0.00030 0.00040 0.00011 1.83977 A10 1.84475 -0.00011 0.00226 -0.00204 0.00022 1.84497 A11 1.91327 -0.00008 0.00030 -0.00086 -0.00055 1.91272 A12 1.91529 -0.00002 -0.00031 0.00124 0.00094 1.91624 A13 1.84765 0.00002 0.00058 -0.00021 0.00038 1.84803 A14 1.90599 -0.00012 0.00121 -0.00112 0.00009 1.90608 A15 1.90648 0.00010 -0.00060 0.00118 0.00059 1.90707 A16 1.91082 0.00002 0.00039 -0.00126 -0.00088 1.90993 A17 1.88327 -0.00002 -0.00032 0.00093 0.00064 1.88390 A18 1.99743 0.00003 -0.00062 0.00001 -0.00061 1.99682 A19 1.85768 0.00000 -0.00017 0.00042 0.00027 1.85795 D1 -3.10420 -0.00008 -0.00087 0.00829 0.00741 -3.09680 D2 1.02386 -0.00002 -0.00144 0.00965 0.00821 1.03207 D3 -0.93729 -0.00008 -0.00126 0.00889 0.00764 -0.92965 D4 0.03609 0.00029 0.00307 0.01330 0.01637 0.05247 D5 -2.11903 0.00035 0.00251 0.01467 0.01718 -2.10185 D6 2.20301 0.00029 0.00269 0.01391 0.01660 2.21961 D7 3.13554 -0.00019 -0.00197 -0.00271 -0.00468 3.13086 D8 -0.00731 0.00017 0.00187 0.00216 0.00402 -0.00329 D9 -3.07496 -0.00003 0.00162 -0.00562 -0.00400 -3.07896 D10 -1.01905 -0.00007 0.00162 -0.00446 -0.00284 -1.02189 D11 1.00881 -0.00000 0.00131 -0.00399 -0.00268 1.00613 D12 -0.94111 0.00003 0.00209 -0.00579 -0.00370 -0.94482 D13 1.11479 -0.00000 0.00209 -0.00464 -0.00255 1.11224 D14 -3.14053 0.00007 0.00178 -0.00417 -0.00239 3.14026 D15 1.08138 0.00000 0.00197 -0.00632 -0.00435 1.07703 D16 3.13728 -0.00003 0.00197 -0.00516 -0.00319 3.13409 D17 -1.11804 0.00004 0.00166 -0.00469 -0.00303 -1.12107 D18 3.05570 0.00002 -0.00364 -0.00450 -0.00814 3.04756 D19 0.98527 -0.00003 -0.00344 -0.00582 -0.00926 0.97600 D20 -1.07878 -0.00003 -0.00267 -0.00701 -0.00966 -1.08845 D21 -1.20530 -0.00001 -0.00292 -0.00454 -0.00747 -1.21276 D22 3.00745 -0.00006 -0.00271 -0.00586 -0.00859 2.99887 D23 0.94341 -0.00006 -0.00195 -0.00705 -0.00899 0.93442 Item Value Threshold Converged? Maximum Force 0.001079 0.002500 YES RMS Force 0.000246 0.001667 YES Maximum Displacement 0.020428 0.010000 NO RMS Displacement 0.005634 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514846 0.000000 3 O 1.210237 2.418328 0.000000 4 O 1.360937 2.401356 2.251508 0.000000 5 N 3.842050 2.443755 4.858385 4.193899 0.000000 6 C 2.594844 1.530284 3.735426 2.744665 1.467194 7 H 2.117939 1.096586 2.724076 3.103772 2.640849 8 H 2.105919 1.098505 2.675579 3.135416 2.719359 9 H 1.877329 3.220436 2.270672 0.976137 5.161242 10 H 4.615404 3.334051 5.708239 4.727751 1.018442 11 H 4.152213 2.720489 5.067577 4.643711 1.019776 12 H 2.841821 2.155655 4.007728 2.646745 2.083653 13 H 2.841004 2.163604 3.988490 2.680681 2.169462 6 7 8 9 10 6 C 0.000000 7 H 2.160394 0.000000 8 H 2.176824 1.746268 0.000000 9 H 3.717871 3.836376 3.858535 0.000000 10 H 2.047419 3.563948 3.671897 5.702757 0.000000 11 H 2.050821 3.038079 2.571795 5.584679 1.626553 12 H 1.095071 2.508355 3.073871 3.580051 2.343286 13 H 1.102929 3.070117 2.536582 3.603896 2.482562 11 12 13 11 H 0.000000 12 H 2.933730 0.000000 13 H 2.434977 1.760621 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198225 -0.142510 -0.002833 2 6 0 0.234950 -0.632313 -0.032172 3 8 0 -2.172359 -0.860652 -0.000058 4 8 0 -1.299167 1.214606 0.011231 5 7 0 2.642020 -0.215238 -0.095450 6 6 0 1.331783 0.432984 0.030030 7 1 0 0.356426 -1.231321 -0.942630 8 1 0 0.334946 -1.342425 0.799967 9 1 0 -2.255837 1.408401 0.019521 10 1 0 3.370815 0.494458 -0.144590 11 1 0 2.839364 -0.760329 0.743522 12 1 0 1.214331 1.122185 -0.812814 13 1 0 1.206969 1.035096 0.945636 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0719766 1.8676338 1.5859151 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1946146907 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733525761 A.U. after 9 cycles Convg = 0.7950D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001741486 RMS 0.000257808 Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 4.04D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00241 0.00290 0.00987 0.03697 0.03976 Eigenvalues --- 0.04455 0.04657 0.05024 0.05272 0.05590 Eigenvalues --- 0.08961 0.10246 0.12664 0.13900 0.15734 Eigenvalues --- 0.16184 0.16687 0.21879 0.22346 0.22941 Eigenvalues --- 0.27733 0.28183 0.34404 0.34429 0.34579 Eigenvalues --- 0.34642 0.36084 0.37688 0.43959 0.44067 Eigenvalues --- 0.56261 0.86964 1.022301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.44570 -0.17895 -0.23829 -0.09691 0.06995 DIIS coeff's: -0.00550 0.00400 Cosine: 0.991 > 0.500 Length: 0.971 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01046601 RMS(Int)= 0.00007002 Iteration 2 RMS(Cart)= 0.00009345 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86264 0.00005 -0.00203 -0.00031 -0.00234 2.86031 R2 2.28702 0.00048 0.00023 0.00026 0.00050 2.28751 R3 2.57180 -0.00174 0.00087 0.00008 0.00095 2.57275 R4 2.89182 0.00003 0.00072 0.00012 0.00084 2.89266 R5 2.07225 0.00003 0.00001 0.00023 0.00024 2.07249 R6 2.07587 -0.00007 -0.00029 -0.00016 -0.00045 2.07542 R7 1.84463 -0.00001 -0.00282 -0.00004 -0.00286 1.84178 R8 2.77259 0.00018 0.00011 0.00006 0.00016 2.77276 R9 1.92458 0.00005 -0.00019 0.00009 -0.00009 1.92448 R10 1.92710 -0.00001 -0.00017 -0.00002 -0.00018 1.92691 R11 2.06938 -0.00006 -0.00017 -0.00012 -0.00029 2.06909 R12 2.08423 0.00005 -0.00001 0.00010 0.00009 2.08432 A1 2.17693 0.00003 0.00032 0.00021 0.00052 2.17745 A2 1.97447 0.00008 0.00070 -0.00003 0.00067 1.97514 A3 2.13176 -0.00011 -0.00102 -0.00019 -0.00121 2.13055 A4 2.04006 0.00001 0.00053 -0.00042 0.00011 2.04017 A5 1.87287 -0.00001 0.00018 0.00044 0.00062 1.87350 A6 1.85507 0.00003 0.00056 0.00039 0.00095 1.85603 A7 1.91199 -0.00000 -0.00080 -0.00056 -0.00136 1.91063 A8 1.93261 -0.00004 -0.00073 0.00027 -0.00046 1.93216 A9 1.83977 0.00001 0.00030 -0.00006 0.00024 1.84001 A10 1.84497 -0.00021 0.00053 -0.00038 0.00015 1.84512 A11 1.91272 0.00004 -0.00053 0.00012 -0.00041 1.91231 A12 1.91624 -0.00014 0.00044 -0.00035 0.00009 1.91632 A13 1.84803 0.00001 0.00045 -0.00014 0.00032 1.84835 A14 1.90608 -0.00015 0.00052 -0.00077 -0.00025 1.90583 A15 1.90707 0.00007 -0.00014 0.00073 0.00060 1.90766 A16 1.90993 0.00008 -0.00054 0.00051 -0.00003 1.90990 A17 1.88390 -0.00004 -0.00016 -0.00015 -0.00030 1.88360 A18 1.99682 0.00006 0.00006 -0.00049 -0.00043 1.99639 A19 1.85795 -0.00002 0.00023 0.00025 0.00048 1.85843 D1 -3.09680 0.00016 0.00779 0.01544 0.02322 -3.07357 D2 1.03207 0.00016 0.00832 0.01613 0.02445 1.05652 D3 -0.92965 0.00014 0.00765 0.01582 0.02347 -0.90618 D4 0.05247 0.00014 0.00919 0.01666 0.02585 0.07831 D5 -2.10185 0.00014 0.00972 0.01735 0.02707 -2.07478 D6 2.21961 0.00012 0.00905 0.01704 0.02609 2.24570 D7 3.13086 0.00000 -0.00087 -0.00105 -0.00191 3.12895 D8 -0.00329 -0.00002 0.00049 0.00014 0.00062 -0.00267 D9 -3.07896 0.00006 0.00010 -0.00077 -0.00067 -3.07962 D10 -1.02189 -0.00004 0.00014 -0.00097 -0.00083 -1.02273 D11 1.00613 0.00003 0.00004 0.00003 0.00006 1.00619 D12 -0.94482 0.00005 0.00008 -0.00096 -0.00088 -0.94570 D13 1.11224 -0.00005 0.00012 -0.00116 -0.00104 1.11120 D14 3.14026 0.00002 0.00002 -0.00016 -0.00014 3.14012 D15 1.07703 0.00004 -0.00045 -0.00121 -0.00166 1.07537 D16 3.13409 -0.00006 -0.00041 -0.00141 -0.00182 3.13227 D17 -1.12107 0.00001 -0.00052 -0.00041 -0.00093 -1.12200 D18 3.04756 -0.00001 -0.00682 -0.00427 -0.01109 3.03647 D19 0.97600 0.00002 -0.00686 -0.00463 -0.01149 0.96451 D20 -1.08845 0.00003 -0.00709 -0.00454 -0.01162 -1.10007 D21 -1.21276 -0.00004 -0.00631 -0.00458 -0.01089 -1.22365 D22 2.99887 -0.00002 -0.00635 -0.00494 -0.01129 2.98758 D23 0.93442 -0.00001 -0.00658 -0.00485 -0.01142 0.92299 Item Value Threshold Converged? Maximum Force 0.001741 0.002500 YES RMS Force 0.000258 0.001667 YES Maximum Displacement 0.043446 0.010000 NO RMS Displacement 0.010466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513608 0.000000 3 O 1.210499 2.417748 0.000000 4 O 1.361440 2.401237 2.251432 0.000000 5 N 3.841175 2.443975 4.858146 4.194041 0.000000 6 C 2.594256 1.530728 3.734890 2.745869 1.467280 7 H 2.117423 1.096715 2.732212 3.094213 2.640230 8 H 2.105397 1.098267 2.668502 3.144374 2.718278 9 H 1.876783 3.218699 2.269898 0.974626 5.159880 10 H 4.613921 3.333679 5.707513 4.726915 1.018394 11 H 4.155003 2.725829 5.068494 4.650560 1.019679 12 H 2.842333 2.156370 4.013013 2.638825 2.083391 13 H 2.840718 2.164003 3.982833 2.693056 2.169285 6 7 8 9 10 6 C 0.000000 7 H 2.159881 0.000000 8 H 2.176705 1.746339 0.000000 9 H 3.717319 3.827610 3.864138 0.000000 10 H 2.047176 3.559943 3.672909 5.700552 0.000000 11 H 2.050885 3.045310 2.576960 5.589022 1.626633 12 H 1.094917 2.507698 3.073932 3.573604 2.338612 13 H 1.102974 3.069879 2.536819 3.611503 2.485972 11 12 13 11 H 0.000000 12 H 2.932883 0.000000 13 H 2.431122 1.760850 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197584 -0.142785 -0.003443 2 6 0 0.234370 -0.631657 -0.042448 3 8 0 -2.171942 -0.860975 0.008346 4 8 0 -1.300034 1.214768 0.005025 5 7 0 2.641796 -0.214079 -0.096731 6 6 0 1.331744 0.432292 0.040676 7 1 0 0.356761 -1.211762 -0.965097 8 1 0 0.335243 -1.358199 0.774958 9 1 0 -2.255344 1.407366 0.018604 10 1 0 3.369690 0.496694 -0.142519 11 1 0 2.843160 -0.766962 0.736046 12 1 0 1.215443 1.137719 -0.788596 13 1 0 1.207105 1.016254 0.968040 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0704470 1.8676310 1.5860422 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1968757179 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733545778 A.U. after 11 cycles Convg = 0.6490D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002040249 RMS 0.000351443 Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D+00 RLast= 6.76D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00093 0.00256 0.00940 0.03704 0.03976 Eigenvalues --- 0.04437 0.04790 0.05036 0.05276 0.05579 Eigenvalues --- 0.08965 0.10396 0.12678 0.13894 0.15968 Eigenvalues --- 0.16220 0.16847 0.22214 0.22343 0.22533 Eigenvalues --- 0.27846 0.28573 0.34416 0.34439 0.34583 Eigenvalues --- 0.34662 0.36206 0.39892 0.43967 0.44121 Eigenvalues --- 0.49087 1.00932 1.505491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.93823 1.20146 -0.59582 -0.52870 -0.15294 DIIS coeff's: 0.14068 -0.00935 0.00644 Cosine: 0.649 > 0.500 Length: 0.730 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02110000 RMS(Int)= 0.00028891 Iteration 2 RMS(Cart)= 0.00039509 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86031 0.00055 -0.00421 -0.00059 -0.00480 2.85551 R2 2.28751 0.00014 0.00066 0.00046 0.00112 2.28864 R3 2.57275 -0.00204 0.00177 0.00015 0.00191 2.57466 R4 2.89266 -0.00013 0.00151 0.00021 0.00171 2.89437 R5 2.07249 0.00003 0.00001 0.00044 0.00045 2.07294 R6 2.07542 -0.00004 -0.00060 -0.00034 -0.00094 2.07448 R7 1.84178 0.00135 -0.00587 -0.00009 -0.00596 1.83582 R8 2.77276 0.00020 0.00037 0.00017 0.00054 2.77329 R9 1.92448 0.00007 -0.00041 0.00016 -0.00025 1.92423 R10 1.92691 0.00004 -0.00032 -0.00004 -0.00035 1.92656 R11 2.06909 -0.00003 -0.00032 -0.00024 -0.00056 2.06854 R12 2.08432 0.00005 -0.00001 0.00019 0.00018 2.08449 A1 2.17745 0.00001 0.00059 0.00041 0.00098 2.17844 A2 1.97514 -0.00012 0.00146 -0.00011 0.00132 1.97646 A3 2.13055 0.00012 -0.00205 -0.00032 -0.00239 2.12816 A4 2.04017 -0.00005 0.00117 -0.00075 0.00041 2.04058 A5 1.87350 -0.00000 0.00051 0.00081 0.00132 1.87482 A6 1.85603 -0.00001 0.00109 0.00072 0.00181 1.85784 A7 1.91063 0.00002 -0.00193 -0.00114 -0.00307 1.90756 A8 1.93216 0.00005 -0.00143 0.00053 -0.00090 1.93125 A9 1.84001 -0.00001 0.00069 -0.00006 0.00062 1.84063 A10 1.84512 -0.00025 0.00089 -0.00069 0.00020 1.84532 A11 1.91231 0.00011 -0.00126 0.00022 -0.00103 1.91127 A12 1.91632 -0.00008 0.00112 -0.00053 0.00060 1.91692 A13 1.84835 -0.00004 0.00085 -0.00024 0.00063 1.84898 A14 1.90583 -0.00012 0.00087 -0.00127 -0.00040 1.90542 A15 1.90766 0.00002 -0.00002 0.00122 0.00121 1.90887 A16 1.90990 0.00007 -0.00135 0.00081 -0.00055 1.90935 A17 1.88360 0.00001 -0.00006 -0.00018 -0.00023 1.88337 A18 1.99639 0.00007 0.00001 -0.00086 -0.00085 1.99554 A19 1.85843 -0.00003 0.00055 0.00042 0.00097 1.85941 D1 -3.07357 0.00017 0.01584 0.03044 0.04627 -3.02730 D2 1.05652 0.00018 0.01716 0.03183 0.04898 1.10550 D3 -0.90618 0.00019 0.01565 0.03120 0.04684 -0.85934 D4 0.07831 0.00012 0.02012 0.03292 0.05304 0.13136 D5 -2.07478 0.00013 0.02144 0.03431 0.05575 -2.01903 D6 2.24570 0.00014 0.01993 0.03368 0.05361 2.29932 D7 3.12895 0.00001 -0.00248 -0.00209 -0.00456 3.12438 D8 -0.00267 -0.00003 0.00167 0.00031 0.00196 -0.00070 D9 -3.07962 0.00004 -0.00120 -0.00163 -0.00282 -3.08245 D10 -1.02273 -0.00001 -0.00076 -0.00188 -0.00264 -1.02537 D11 1.00619 -0.00000 -0.00086 -0.00023 -0.00110 1.00509 D12 -0.94570 0.00002 -0.00123 -0.00204 -0.00327 -0.94897 D13 1.11120 -0.00003 -0.00080 -0.00229 -0.00309 1.10811 D14 3.14012 -0.00002 -0.00090 -0.00064 -0.00155 3.13857 D15 1.07537 0.00004 -0.00237 -0.00248 -0.00484 1.07053 D16 3.13227 -0.00001 -0.00193 -0.00273 -0.00466 3.12761 D17 -1.12200 0.00000 -0.00204 -0.00108 -0.00312 -1.12511 D18 3.03647 0.00001 -0.01395 -0.00797 -0.02193 3.01455 D19 0.96451 0.00006 -0.01440 -0.00862 -0.02302 0.94150 D20 -1.10007 0.00005 -0.01507 -0.00850 -0.02356 -1.12363 D21 -1.22365 -0.00002 -0.01296 -0.00844 -0.02141 -1.24506 D22 2.98758 0.00003 -0.01342 -0.00908 -0.02250 2.96508 D23 0.92299 0.00002 -0.01409 -0.00896 -0.02304 0.89995 Item Value Threshold Converged? Maximum Force 0.002040 0.002500 YES RMS Force 0.000351 0.001667 YES Maximum Displacement 0.088442 0.010000 NO RMS Displacement 0.021099 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511069 0.000000 3 O 1.211094 2.416556 0.000000 4 O 1.362452 2.400937 2.251360 0.000000 5 N 3.839666 2.444599 4.857418 4.195538 0.000000 6 C 2.593198 1.531633 3.733374 2.749821 1.467564 7 H 2.116378 1.096953 2.748764 3.073927 2.639529 8 H 2.104210 1.097768 2.654590 3.161976 2.715598 9 H 1.875539 3.214996 2.268308 0.971473 5.158065 10 H 4.610993 3.332826 5.705661 4.726321 1.018260 11 H 4.160653 2.736894 5.069948 4.665248 1.019491 12 H 2.843955 2.157834 4.023318 2.625439 2.083248 13 H 2.839374 2.164461 3.970146 2.719015 2.169032 6 7 8 9 10 6 C 0.000000 7 H 2.158599 0.000000 8 H 2.176476 1.746545 0.000000 9 H 3.717291 3.808889 3.875005 0.000000 10 H 2.046617 3.552001 3.674212 5.696985 0.000000 11 H 2.051408 3.060631 2.587147 5.598385 1.626766 12 H 1.094623 2.505725 3.074064 3.562630 2.329572 13 H 1.103067 3.068966 2.537378 3.627466 2.492884 11 12 13 11 H 0.000000 12 H 2.931564 0.000000 13 H 2.423897 1.761330 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196244 -0.143323 -0.004203 2 6 0 0.233283 -0.629380 -0.063638 3 8 0 -2.170377 -0.862312 0.025281 4 8 0 -1.302876 1.214946 -0.007277 5 7 0 2.641650 -0.211540 -0.098835 6 6 0 1.331799 0.430563 0.061599 7 1 0 0.357284 -1.169837 -1.010124 8 1 0 0.336357 -1.388585 0.722542 9 1 0 -2.255390 1.404387 0.016979 10 1 0 3.367487 0.501574 -0.137330 11 1 0 2.850914 -0.780037 0.721154 12 1 0 1.217961 1.167819 -0.739459 13 1 0 1.206833 0.977227 1.011493 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0647135 1.8672218 1.5862396 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1911318867 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733563267 A.U. after 11 cycles Convg = 0.7958D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004239584 RMS 0.000736953 Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.37D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00101 0.00255 0.00861 0.03707 0.03977 Eigenvalues --- 0.04437 0.04780 0.05053 0.05293 0.05606 Eigenvalues --- 0.09012 0.10390 0.12707 0.13947 0.15943 Eigenvalues --- 0.16143 0.16648 0.22037 0.22443 0.22599 Eigenvalues --- 0.27833 0.28685 0.34411 0.34441 0.34589 Eigenvalues --- 0.34661 0.35804 0.39895 0.43814 0.44012 Eigenvalues --- 0.46348 0.99119 1.204291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91501 0.08499 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01904944 RMS(Int)= 0.00026067 Iteration 2 RMS(Cart)= 0.00034456 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85551 0.00154 0.00041 -0.00068 -0.00028 2.85523 R2 2.28864 -0.00066 -0.00010 0.00135 0.00125 2.28989 R3 2.57466 -0.00264 -0.00016 -0.00470 -0.00486 2.56980 R4 2.89437 -0.00041 -0.00015 0.00038 0.00024 2.89461 R5 2.07294 0.00005 -0.00004 0.00036 0.00033 2.07327 R6 2.07448 0.00003 0.00008 -0.00093 -0.00085 2.07363 R7 1.83582 0.00424 0.00051 -0.00131 -0.00080 1.83502 R8 2.77329 0.00012 -0.00005 0.00181 0.00176 2.77506 R9 1.92423 0.00015 0.00002 0.00007 0.00009 1.92433 R10 1.92656 0.00013 0.00003 0.00003 0.00006 1.92662 R11 2.06854 0.00002 0.00005 -0.00045 -0.00040 2.06814 R12 2.08449 0.00005 -0.00001 0.00033 0.00031 2.08480 A1 2.17844 0.00000 -0.00008 0.00033 0.00024 2.17868 A2 1.97646 -0.00056 -0.00011 0.00061 0.00050 1.97696 A3 2.12816 0.00056 0.00020 -0.00101 -0.00081 2.12734 A4 2.04058 -0.00026 -0.00003 0.00001 -0.00003 2.04056 A5 1.87482 -0.00000 -0.00011 0.00058 0.00047 1.87528 A6 1.85784 -0.00001 -0.00015 0.00071 0.00056 1.85840 A7 1.90756 0.00015 0.00026 -0.00236 -0.00209 1.90546 A8 1.93125 0.00021 0.00008 0.00020 0.00028 1.93153 A9 1.84063 -0.00008 -0.00005 0.00107 0.00101 1.84165 A10 1.84532 -0.00030 -0.00002 -0.00224 -0.00226 1.84306 A11 1.91127 0.00027 0.00009 -0.00030 -0.00021 1.91106 A12 1.91692 -0.00007 -0.00005 -0.00037 -0.00042 1.91650 A13 1.84898 -0.00011 -0.00005 -0.00060 -0.00066 1.84833 A14 1.90542 -0.00008 0.00003 -0.00103 -0.00100 1.90443 A15 1.90887 -0.00009 -0.00010 0.00038 0.00028 1.90915 A16 1.90935 0.00008 0.00005 0.00016 0.00021 1.90955 A17 1.88337 0.00009 0.00002 -0.00041 -0.00039 1.88298 A18 1.99554 0.00006 0.00007 0.00047 0.00055 1.99609 A19 1.85941 -0.00006 -0.00008 0.00047 0.00039 1.85980 D1 -3.02730 0.00025 -0.00393 0.04765 0.04372 -2.98358 D2 1.10550 0.00024 -0.00416 0.05030 0.04614 1.15164 D3 -0.85934 0.00033 -0.00398 0.04850 0.04452 -0.81482 D4 0.13136 0.00006 -0.00451 0.05259 0.04808 0.17944 D5 -2.01903 0.00005 -0.00474 0.05524 0.05050 -1.96853 D6 2.29932 0.00015 -0.00456 0.05344 0.04888 2.34820 D7 3.12438 0.00007 0.00039 -0.00363 -0.00325 3.12113 D8 -0.00070 -0.00010 -0.00017 0.00113 0.00096 0.00026 D9 -3.08245 0.00003 0.00024 -0.00186 -0.00163 -3.08407 D10 -1.02537 0.00004 0.00022 -0.00274 -0.00251 -1.02788 D11 1.00509 -0.00004 0.00009 -0.00186 -0.00177 1.00332 D12 -0.94897 -0.00004 0.00028 -0.00302 -0.00274 -0.95171 D13 1.10811 -0.00004 0.00026 -0.00389 -0.00363 1.10448 D14 3.13857 -0.00012 0.00013 -0.00302 -0.00289 3.13569 D15 1.07053 0.00007 0.00041 -0.00300 -0.00259 1.06794 D16 3.12761 0.00008 0.00040 -0.00387 -0.00348 3.12414 D17 -1.12511 -0.00000 0.00026 -0.00300 -0.00273 -1.12784 D18 3.01455 0.00003 0.00186 -0.00576 -0.00389 3.01065 D19 0.94150 0.00013 0.00196 -0.00540 -0.00345 0.93805 D20 -1.12363 0.00012 0.00200 -0.00600 -0.00400 -1.12763 D21 -1.24506 0.00002 0.00182 -0.00686 -0.00504 -1.25010 D22 2.96508 0.00012 0.00191 -0.00650 -0.00459 2.96048 D23 0.89995 0.00010 0.00196 -0.00710 -0.00514 0.89480 Item Value Threshold Converged? Maximum Force 0.004240 0.002500 NO RMS Force 0.000737 0.001667 YES Maximum Displacement 0.086203 0.010000 NO RMS Displacement 0.019051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510923 0.000000 3 O 1.211756 2.417142 0.000000 4 O 1.359878 2.399103 2.249132 0.000000 5 N 3.839860 2.444587 4.857336 4.197335 0.000000 6 C 2.593159 1.531759 3.731915 2.754018 1.468496 7 H 2.116725 1.097126 2.765512 3.052812 2.638470 8 H 2.104176 1.097318 2.642360 3.174729 2.714054 9 H 1.871473 3.211914 2.263064 0.971049 5.158952 10 H 4.611255 3.332695 5.705816 4.728819 1.018309 11 H 4.161661 2.738880 5.064180 4.676452 1.019522 12 H 2.845157 2.157992 4.031672 2.614711 2.083610 13 H 2.838879 2.164846 3.958071 2.743547 2.170357 6 7 8 9 10 6 C 0.000000 7 H 2.157298 0.000000 8 H 2.176447 1.746997 0.000000 9 H 3.719834 3.790957 3.882785 0.000000 10 H 2.047333 3.549332 3.673671 5.699095 0.000000 11 H 2.051968 3.063888 2.588253 5.606269 1.626428 12 H 1.094410 2.502888 3.073837 3.556139 2.328635 13 H 1.103231 3.068373 2.538782 3.644666 2.495518 11 12 13 11 H 0.000000 12 H 2.931406 0.000000 13 H 2.423389 1.761546 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195822 -0.142430 -0.005454 2 6 0 0.233646 -0.625632 -0.083064 3 8 0 -2.168542 -0.863528 0.041320 4 8 0 -1.306286 1.212890 -0.018680 5 7 0 2.642268 -0.208257 -0.101652 6 6 0 1.332046 0.429346 0.080725 7 1 0 0.358689 -1.128936 -1.049881 8 1 0 0.337402 -1.413489 0.673654 9 1 0 -2.258981 1.397586 0.015880 10 1 0 3.368284 0.505597 -0.118002 11 1 0 2.852215 -0.801879 0.700196 12 1 0 1.219636 1.194118 -0.694015 13 1 0 1.206290 0.942202 1.049375 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0745725 1.8659644 1.5865152 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2142365436 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733616323 A.U. after 11 cycles Convg = 0.4137D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004737846 RMS 0.000738521 Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 1.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00014 0.00255 0.00685 0.03709 0.03977 Eigenvalues --- 0.04441 0.04753 0.05089 0.05286 0.05648 Eigenvalues --- 0.09008 0.10374 0.12711 0.13937 0.16019 Eigenvalues --- 0.16304 0.16632 0.22091 0.22326 0.24090 Eigenvalues --- 0.27767 0.28497 0.34428 0.34451 0.34570 Eigenvalues --- 0.34657 0.35181 0.38846 0.43916 0.44051 Eigenvalues --- 0.53196 1.00505 1.467951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 2.36488 -2.11425 0.74937 Cosine: 0.993 > 0.840 Length: 1.157 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06184904 RMS(Int)= 0.00277565 Iteration 2 RMS(Cart)= 0.00362253 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85523 0.00153 0.00322 -0.00228 0.00094 2.85617 R2 2.28989 -0.00123 0.00086 0.00156 0.00243 2.29231 R3 2.56980 -0.00079 -0.00807 -0.00359 -0.01166 2.55813 R4 2.89461 -0.00042 -0.00096 0.00116 0.00020 2.89480 R5 2.07327 0.00008 0.00011 0.00121 0.00132 2.07458 R6 2.07363 0.00010 -0.00045 -0.00196 -0.00241 2.07122 R7 1.83502 0.00474 0.00337 -0.00254 0.00083 1.83585 R8 2.77506 -0.00042 0.00200 0.00105 0.00305 2.77811 R9 1.92433 0.00014 0.00032 -0.00003 0.00028 1.92461 R10 1.92662 0.00012 0.00035 -0.00016 0.00019 1.92681 R11 2.06814 0.00007 -0.00013 -0.00088 -0.00102 2.06712 R12 2.08480 0.00002 0.00029 0.00070 0.00100 2.08580 A1 2.17868 -0.00013 -0.00041 0.00139 0.00097 2.17965 A2 1.97696 -0.00065 -0.00031 0.00006 -0.00027 1.97669 A3 2.12734 0.00078 0.00068 -0.00164 -0.00097 2.12637 A4 2.04056 -0.00051 -0.00035 -0.00188 -0.00223 2.03832 A5 1.87528 0.00005 -0.00035 0.00137 0.00100 1.87628 A6 1.85840 0.00005 -0.00060 0.00215 0.00155 1.85995 A7 1.90546 0.00023 -0.00056 -0.00515 -0.00572 1.89975 A8 1.93153 0.00032 0.00105 0.00193 0.00299 1.93451 A9 1.84165 -0.00013 0.00092 0.00214 0.00306 1.84471 A10 1.84306 0.00024 -0.00323 -0.00065 -0.00388 1.83918 A11 1.91106 0.00022 0.00049 -0.00090 -0.00041 1.91065 A12 1.91650 -0.00006 -0.00102 -0.00016 -0.00118 1.91533 A13 1.84833 -0.00007 -0.00137 0.00002 -0.00135 1.84698 A14 1.90443 0.00007 -0.00106 -0.00131 -0.00236 1.90207 A15 1.90915 -0.00014 -0.00052 0.00128 0.00075 1.90991 A16 1.90955 0.00007 0.00070 -0.00002 0.00067 1.91023 A17 1.88298 0.00010 -0.00036 0.00005 -0.00031 1.88267 A18 1.99609 -0.00008 0.00138 -0.00084 0.00055 1.99663 A19 1.85980 -0.00004 -0.00020 0.00101 0.00081 1.86060 D1 -2.98358 0.00028 0.02500 0.11812 0.14312 -2.84046 D2 1.15164 0.00029 0.02627 0.12516 0.15143 1.30307 D3 -0.81482 0.00038 0.02566 0.12110 0.14676 -0.66806 D4 0.17944 0.00004 0.02588 0.12836 0.15424 0.33368 D5 -1.96853 0.00005 0.02715 0.13541 0.16256 -1.80597 D6 2.34820 0.00014 0.02654 0.13135 0.15789 2.50609 D7 3.12113 0.00009 -0.00101 -0.00831 -0.00932 3.11181 D8 0.00026 -0.00013 -0.00016 0.00155 0.00139 0.00165 D9 -3.08407 -0.00002 -0.00010 -0.00418 -0.00429 -3.08836 D10 -1.02788 0.00007 -0.00145 -0.00414 -0.00560 -1.03348 D11 1.00332 -0.00002 -0.00160 -0.00222 -0.00382 0.99950 D12 -0.95171 -0.00013 -0.00129 -0.00794 -0.00922 -0.96093 D13 1.10448 -0.00004 -0.00264 -0.00790 -0.01053 1.09395 D14 3.13569 -0.00013 -0.00278 -0.00598 -0.00875 3.12694 D15 1.06794 0.00004 0.00010 -0.00728 -0.00718 1.06076 D16 3.12414 0.00012 -0.00125 -0.00724 -0.00850 3.11564 D17 -1.12784 0.00004 -0.00140 -0.00532 -0.00671 -1.13456 D18 3.01065 0.00004 0.01112 -0.01517 -0.00404 3.00661 D19 0.93805 0.00011 0.01254 -0.01600 -0.00345 0.93460 D20 -1.12763 0.00014 0.01220 -0.01678 -0.00459 -1.13221 D21 -1.25010 0.00005 0.00917 -0.01574 -0.00657 -1.25667 D22 2.96048 0.00012 0.01059 -0.01657 -0.00598 2.95450 D23 0.89480 0.00015 0.01025 -0.01736 -0.00711 0.88769 Item Value Threshold Converged? Maximum Force 0.004738 0.002500 NO RMS Force 0.000739 0.001667 YES Maximum Displacement 0.279629 0.010000 NO RMS Displacement 0.061804 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511418 0.000000 3 O 1.213041 2.419299 0.000000 4 O 1.353707 2.394288 2.244146 0.000000 5 N 3.839459 2.443920 4.852968 4.204270 0.000000 6 C 2.591890 1.531865 3.720677 2.773131 1.470113 7 H 2.118412 1.097822 2.821919 2.982564 2.636125 8 H 2.104850 1.096040 2.606031 3.211805 2.711291 9 H 1.863811 3.206504 2.253080 0.971490 5.164251 10 H 4.610923 3.332129 5.700380 4.739853 1.018459 11 H 4.161339 2.740256 5.038892 4.711061 1.019622 12 H 2.846092 2.158238 4.048709 2.588317 2.084383 13 H 2.836217 2.165826 3.910391 2.828898 2.172578 6 7 8 9 10 6 C 0.000000 7 H 2.153691 0.000000 8 H 2.177732 1.748564 0.000000 9 H 3.733120 3.736076 3.908439 0.000000 10 H 2.048586 3.544308 3.672690 5.708829 0.000000 11 H 2.052663 3.068922 2.588808 5.632118 1.625800 12 H 1.093873 2.494802 3.074137 3.540658 2.328117 13 H 1.103758 3.066867 2.544083 3.705052 2.499082 11 12 13 11 H 0.000000 12 H 2.931119 0.000000 13 H 2.422501 1.762070 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194174 -0.140377 -0.010443 2 6 0 0.235874 -0.610498 -0.145850 3 8 0 -2.157562 -0.870216 0.092940 4 8 0 -1.320395 1.206717 -0.054343 5 7 0 2.643618 -0.193044 -0.110539 6 6 0 1.331714 0.420522 0.141801 7 1 0 0.363855 -0.988085 -1.168720 8 1 0 0.340952 -1.483912 0.507916 9 1 0 -2.274142 1.378460 0.013948 10 1 0 3.369255 0.518727 -0.046575 11 1 0 2.853493 -0.870661 0.621866 12 1 0 1.221208 1.268815 -0.539921 13 1 0 1.203224 0.818076 1.163429 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0728857 1.8624649 1.5891897 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2510160488 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733779474 A.U. after 11 cycles Convg = 0.9246D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004508099 RMS 0.000953615 Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 3.76D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00009 0.00252 0.00527 0.03720 0.03977 Eigenvalues --- 0.04454 0.04680 0.05095 0.05278 0.05653 Eigenvalues --- 0.08982 0.10275 0.12673 0.13916 0.15987 Eigenvalues --- 0.16307 0.16628 0.22117 0.22126 0.24766 Eigenvalues --- 0.27164 0.27885 0.34000 0.34445 0.34493 Eigenvalues --- 0.34651 0.34938 0.38733 0.43940 0.44080 Eigenvalues --- 0.59051 1.01487 2.040621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.79458 -0.79458 Cosine: 0.966 > 0.500 Length: 1.561 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07991873 RMS(Int)= 0.01649587 Iteration 2 RMS(Cart)= 0.02085121 RMS(Int)= 0.00030683 Iteration 3 RMS(Cart)= 0.00038790 RMS(Int)= 0.00001950 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001950 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85617 0.00099 0.00074 0.00019 0.00093 2.85710 R2 2.29231 -0.00215 0.00193 0.00070 0.00263 2.29494 R3 2.55813 0.00373 -0.00927 -0.00407 -0.01333 2.54480 R4 2.89480 -0.00031 0.00016 0.00024 0.00040 2.89521 R5 2.07458 0.00004 0.00105 0.00088 0.00192 2.07650 R6 2.07122 0.00028 -0.00192 -0.00148 -0.00340 2.06781 R7 1.83585 0.00451 0.00066 0.00119 0.00185 1.83770 R8 2.77811 -0.00135 0.00243 0.00097 0.00340 2.78151 R9 1.92461 0.00011 0.00023 0.00019 0.00042 1.92503 R10 1.92681 0.00007 0.00015 0.00001 0.00016 1.92697 R11 2.06712 0.00021 -0.00081 -0.00050 -0.00130 2.06582 R12 2.08580 -0.00006 0.00079 0.00074 0.00153 2.08734 A1 2.17965 -0.00021 0.00077 0.00255 0.00328 2.18293 A2 1.97669 -0.00096 -0.00021 -0.00285 -0.00311 1.97359 A3 2.12637 0.00118 -0.00077 0.00014 -0.00068 2.12570 A4 2.03832 -0.00111 -0.00177 -0.00463 -0.00643 2.03189 A5 1.87628 0.00022 0.00079 0.00118 0.00190 1.87818 A6 1.85995 0.00023 0.00123 0.00104 0.00228 1.86223 A7 1.89975 0.00038 -0.00454 -0.00424 -0.00880 1.89095 A8 1.93451 0.00049 0.00237 0.00321 0.00560 1.94012 A9 1.84471 -0.00014 0.00243 0.00438 0.00683 1.85154 A10 1.83918 0.00125 -0.00308 -0.00190 -0.00498 1.83420 A11 1.91065 0.00016 -0.00033 0.00063 0.00030 1.91095 A12 1.91533 -0.00003 -0.00093 -0.00030 -0.00123 1.91410 A13 1.84698 0.00001 -0.00107 -0.00036 -0.00144 1.84554 A14 1.90207 0.00058 -0.00188 0.00020 -0.00168 1.90039 A15 1.90991 -0.00034 0.00060 -0.00073 -0.00013 1.90978 A16 1.91023 -0.00004 0.00053 -0.00023 0.00030 1.91053 A17 1.88267 0.00008 -0.00025 0.00035 0.00010 1.88277 A18 1.99663 -0.00037 0.00043 0.00006 0.00049 1.99713 A19 1.86060 0.00006 0.00064 0.00031 0.00095 1.86156 D1 -2.84046 0.00035 0.11372 0.11849 0.23220 -2.60826 D2 1.30307 0.00046 0.12033 0.12636 0.24669 1.54976 D3 -0.66806 0.00041 0.11661 0.12032 0.23692 -0.43114 D4 0.33368 -0.00001 0.12256 0.12404 0.24660 0.58028 D5 -1.80597 0.00009 0.12917 0.13190 0.26109 -1.54488 D6 2.50609 0.00004 0.12545 0.12586 0.25131 2.75740 D7 3.11181 0.00015 -0.00741 -0.00560 -0.01299 3.09882 D8 0.00165 -0.00017 0.00111 -0.00030 0.00079 0.00244 D9 -3.08836 -0.00010 -0.00341 -0.00288 -0.00631 -3.09468 D10 -1.03348 0.00014 -0.00445 -0.00276 -0.00724 -1.04072 D11 0.99950 -0.00000 -0.00304 -0.00294 -0.00600 0.99351 D12 -0.96093 -0.00031 -0.00732 -0.00804 -0.01534 -0.97626 D13 1.09395 -0.00006 -0.00837 -0.00792 -0.01626 1.07769 D14 3.12694 -0.00021 -0.00695 -0.00809 -0.01502 3.11192 D15 1.06076 0.00002 -0.00571 -0.00342 -0.00913 1.05163 D16 3.11564 0.00027 -0.00675 -0.00330 -0.01006 3.10558 D17 -1.13456 0.00012 -0.00533 -0.00348 -0.00881 -1.14337 D18 3.00661 0.00002 -0.00321 -0.00334 -0.00655 3.00006 D19 0.93460 0.00005 -0.00274 -0.00277 -0.00552 0.92908 D20 -1.13221 0.00014 -0.00364 -0.00345 -0.00709 -1.13930 D21 -1.25667 0.00011 -0.00522 -0.00358 -0.00881 -1.26548 D22 2.95450 0.00014 -0.00475 -0.00302 -0.00777 2.94673 D23 0.88769 0.00024 -0.00565 -0.00369 -0.00935 0.87835 Item Value Threshold Converged? Maximum Force 0.004508 0.002500 NO RMS Force 0.000954 0.001667 YES Maximum Displacement 0.432341 0.010000 NO RMS Displacement 0.098993 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511910 0.000000 3 O 1.214430 2.422975 0.000000 4 O 1.346651 2.386529 2.238655 0.000000 5 N 3.837820 2.444082 4.835832 4.226568 0.000000 6 C 2.587349 1.532078 3.685018 2.824978 1.471911 7 H 2.121000 1.098839 2.916127 2.862174 2.634933 8 H 2.105688 1.094240 2.562196 3.253171 2.710597 9 H 1.855025 3.198880 2.241630 0.972470 5.180906 10 H 4.608576 3.332436 5.675471 4.775356 1.018680 11 H 4.160791 2.743598 4.993983 4.769494 1.019708 12 H 2.842668 2.157816 4.048847 2.584819 2.085504 13 H 2.828135 2.166839 3.810079 2.983015 2.175149 6 7 8 9 10 6 C 0.000000 7 H 2.148103 0.000000 8 H 2.180588 1.752453 0.000000 9 H 3.768207 3.645879 3.936385 0.000000 10 H 2.050545 3.538700 3.674570 5.736983 0.000000 11 H 2.053470 3.078728 2.593627 5.675803 1.625161 12 H 1.093184 2.481259 3.074706 3.540474 2.327985 13 H 1.104570 3.064040 2.551980 3.813061 2.504423 11 12 13 11 H 0.000000 12 H 2.930886 0.000000 13 H 2.421162 1.762798 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189934 -0.138272 -0.019591 2 6 0 0.240690 -0.571286 -0.246931 3 8 0 -2.124748 -0.889900 0.170193 4 8 0 -1.357432 1.195307 -0.103140 5 7 0 2.646444 -0.158380 -0.122849 6 6 0 1.329496 0.391943 0.236757 7 1 0 0.372870 -0.728698 -1.326374 8 1 0 0.348967 -1.555669 0.218501 9 1 0 -2.311336 1.338892 0.019933 10 1 0 3.368544 0.533162 0.072214 11 1 0 2.859505 -0.956868 0.474503 12 1 0 1.217035 1.352845 -0.272234 13 1 0 1.195239 0.587428 1.315569 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0064644 1.8545638 1.5971135 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2235023064 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.733958726 A.U. after 13 cycles Convg = 0.3268D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009313991 RMS 0.001613611 Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.34D-01 RLast= 6.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00237 0.00352 0.03789 0.03985 Eigenvalues --- 0.04415 0.04584 0.05098 0.05256 0.05631 Eigenvalues --- 0.08940 0.10279 0.12628 0.13904 0.15904 Eigenvalues --- 0.16301 0.16591 0.21221 0.22125 0.23614 Eigenvalues --- 0.26824 0.27868 0.33285 0.34455 0.34521 Eigenvalues --- 0.34649 0.35078 0.38768 0.43945 0.44082 Eigenvalues --- 0.57071 1.01645 1.799711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23774 -0.57106 0.33332 Cosine: 0.989 > 0.840 Length: 1.103 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02745770 RMS(Int)= 0.00063342 Iteration 2 RMS(Cart)= 0.00063418 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85710 0.00015 -0.00009 0.00828 0.00819 2.86528 R2 2.29494 -0.00305 -0.00018 -0.00144 -0.00163 2.29331 R3 2.54480 0.00931 0.00072 -0.00588 -0.00517 2.53963 R4 2.89521 0.00001 0.00003 -0.00191 -0.00188 2.89333 R5 2.07650 -0.00029 0.00002 -0.00094 -0.00092 2.07559 R6 2.06781 0.00063 -0.00000 0.00087 0.00087 2.06868 R7 1.83770 0.00380 0.00016 0.01246 0.01262 1.85033 R8 2.78151 -0.00259 -0.00021 -0.00153 -0.00174 2.77977 R9 1.92503 0.00000 0.00000 0.00059 0.00059 1.92562 R10 1.92697 0.00001 -0.00002 0.00065 0.00062 1.92759 R11 2.06582 0.00060 0.00003 0.00160 0.00163 2.06745 R12 2.08734 -0.00026 0.00003 0.00013 0.00017 2.08750 A1 2.18293 -0.00002 0.00046 0.00330 0.00371 2.18663 A2 1.97359 -0.00146 -0.00065 -0.00779 -0.00849 1.96510 A3 2.12570 0.00151 0.00016 0.00533 0.00544 2.13114 A4 2.03189 -0.00223 -0.00078 -0.01206 -0.01286 2.01903 A5 1.87818 0.00056 0.00012 0.00152 0.00164 1.87982 A6 1.86223 0.00072 0.00003 -0.00206 -0.00205 1.86018 A7 1.89095 0.00064 -0.00019 0.00205 0.00184 1.89279 A8 1.94012 0.00051 0.00034 0.00309 0.00337 1.94349 A9 1.85154 -0.00004 0.00060 0.00937 0.00996 1.86149 A10 1.83420 0.00256 0.00011 0.00035 0.00046 1.83466 A11 1.91095 -0.00007 0.00021 0.00171 0.00192 1.91287 A12 1.91410 -0.00001 0.00010 -0.00217 -0.00207 1.91203 A13 1.84554 0.00015 0.00011 -0.00145 -0.00134 1.84420 A14 1.90039 0.00114 0.00039 0.00174 0.00213 1.90252 A15 1.90978 -0.00053 -0.00028 -0.00339 -0.00368 1.90610 A16 1.91053 -0.00014 -0.00015 0.00121 0.00106 1.91158 A17 1.88277 0.00000 0.00013 -0.00033 -0.00020 1.88256 A18 1.99713 -0.00072 -0.00006 0.00079 0.00072 1.99785 A19 1.86156 0.00021 -0.00004 -0.00034 -0.00038 1.86117 D1 -2.60826 0.00060 0.00750 0.05002 0.05751 -2.55076 D2 1.54976 0.00085 0.00817 0.05436 0.06252 1.61229 D3 -0.43114 0.00028 0.00741 0.04388 0.05130 -0.37984 D4 0.58028 -0.00025 0.00721 0.02994 0.03714 0.61742 D5 -1.54488 -0.00001 0.00789 0.03428 0.04216 -1.50272 D6 2.75740 -0.00057 0.00712 0.02380 0.03094 2.78834 D7 3.09882 0.00048 0.00002 0.01176 0.01178 3.11060 D8 0.00244 -0.00030 -0.00028 -0.00753 -0.00781 -0.00537 D9 -3.09468 -0.00020 -0.00007 0.01490 0.01483 -3.07984 D10 -1.04072 0.00015 0.00015 0.01356 0.01371 -1.02701 D11 0.99351 0.00002 -0.00015 0.01191 0.01175 1.00526 D12 -0.97626 -0.00050 -0.00057 0.01017 0.00959 -0.96667 D13 1.07769 -0.00015 -0.00036 0.00883 0.00847 1.08616 D14 3.11192 -0.00028 -0.00065 0.00718 0.00651 3.11843 D15 1.05163 0.00012 0.00022 0.02446 0.02469 1.07632 D16 3.10558 0.00047 0.00044 0.02312 0.02357 3.12915 D17 -1.14337 0.00035 0.00014 0.02146 0.02162 -1.12176 D18 3.00006 0.00001 -0.00021 0.04453 0.04432 3.04438 D19 0.92908 0.00002 -0.00016 0.04781 0.04765 0.97673 D20 -1.13930 0.00019 -0.00016 0.04798 0.04783 -1.09148 D21 -1.26548 0.00015 0.00010 0.04253 0.04262 -1.22285 D22 2.94673 0.00016 0.00015 0.04580 0.04595 2.99268 D23 0.87835 0.00033 0.00015 0.04598 0.04613 0.92448 Item Value Threshold Converged? Maximum Force 0.009314 0.002500 NO RMS Force 0.001614 0.001667 YES Maximum Displacement 0.094282 0.010000 NO RMS Displacement 0.027478 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516242 0.000000 3 O 1.213569 2.428483 0.000000 4 O 1.343916 2.381328 2.238855 0.000000 5 N 3.835281 2.444377 4.834131 4.207230 0.000000 6 C 2.579797 1.531084 3.668042 2.814294 1.470990 7 H 2.125638 1.098352 2.944689 2.838725 2.632961 8 H 2.108233 1.094698 2.559418 3.252967 2.725800 9 H 1.857753 3.202908 2.245804 0.979150 5.167974 10 H 4.605530 3.335561 5.665537 4.762640 1.018993 11 H 4.148298 2.722358 4.975232 4.754626 1.020038 12 H 2.822590 2.154889 4.024957 2.549560 2.085194 13 H 2.822535 2.166812 3.776298 2.996338 2.174888 6 7 8 9 10 6 C 0.000000 7 H 2.148247 0.000000 8 H 2.182471 1.758971 0.000000 9 H 3.758847 3.640264 3.942947 0.000000 10 H 2.051282 3.551731 3.680416 5.725697 0.000000 11 H 2.051473 3.044983 2.582702 5.666818 1.624847 12 H 1.094046 2.482254 3.075056 3.506989 2.345711 13 H 1.104658 3.064542 2.546918 3.817408 2.489302 11 12 13 11 H 0.000000 12 H 2.932845 0.000000 13 H 2.433746 1.763307 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190464 -0.138147 -0.028903 2 6 0 0.242040 -0.573832 -0.267859 3 8 0 -2.122742 -0.883692 0.189665 4 8 0 -1.346194 1.193920 -0.115252 5 7 0 2.643596 -0.141091 -0.125591 6 6 0 1.321132 0.377156 0.256927 7 1 0 0.379185 -0.691198 -1.351277 8 1 0 0.342409 -1.571665 0.171026 9 1 0 -2.302591 1.348924 0.026221 10 1 0 3.363212 0.530506 0.137958 11 1 0 2.846622 -0.986097 0.408472 12 1 0 1.196257 1.357474 -0.212454 13 1 0 1.184972 0.526810 1.342899 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9936447 1.8602314 1.6055848 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3979067289 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734042469 A.U. after 12 cycles Convg = 0.3838D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011472681 RMS 0.001712986 Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.00D-01 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00262 0.00529 0.03742 0.03972 Eigenvalues --- 0.04515 0.04809 0.05089 0.05340 0.05641 Eigenvalues --- 0.08953 0.10131 0.12681 0.13794 0.15985 Eigenvalues --- 0.16349 0.16709 0.21958 0.22173 0.23644 Eigenvalues --- 0.27790 0.28583 0.34199 0.34457 0.34570 Eigenvalues --- 0.34710 0.35332 0.38513 0.43951 0.44084 Eigenvalues --- 0.69279 0.96407 1.024501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72492 -0.13019 0.40527 Cosine: 0.919 > 0.840 Length: 0.874 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01493919 RMS(Int)= 0.00018323 Iteration 2 RMS(Cart)= 0.00024178 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86528 -0.00111 -0.00263 -0.00114 -0.00377 2.86151 R2 2.29331 -0.00204 -0.00062 -0.00073 -0.00135 2.29196 R3 2.53963 0.01147 0.00683 0.00485 0.01168 2.55131 R4 2.89333 0.00061 0.00035 0.00225 0.00260 2.89593 R5 2.07559 -0.00012 -0.00053 -0.00020 -0.00073 2.07486 R6 2.06868 0.00020 0.00114 -0.00111 0.00003 2.06871 R7 1.85033 -0.00221 -0.00422 -0.00005 -0.00427 1.84605 R8 2.77977 -0.00221 -0.00090 -0.00162 -0.00252 2.77725 R9 1.92562 -0.00017 -0.00033 -0.00020 -0.00053 1.92509 R10 1.92759 -0.00007 -0.00024 -0.00014 -0.00038 1.92721 R11 2.06745 0.00004 0.00008 0.00002 0.00010 2.06755 R12 2.08750 -0.00018 -0.00067 0.00044 -0.00023 2.08727 A1 2.18663 -0.00067 -0.00235 0.00559 0.00323 2.18986 A2 1.96510 0.00050 0.00359 -0.00470 -0.00111 1.96398 A3 2.13114 0.00017 -0.00122 -0.00084 -0.00207 2.12907 A4 2.01903 -0.00088 0.00614 -0.01030 -0.00413 2.01490 A5 1.87982 0.00041 -0.00122 0.00563 0.00448 1.88430 A6 1.86018 0.00040 -0.00036 0.00206 0.00167 1.86185 A7 1.89279 0.00016 0.00306 -0.00400 -0.00090 1.89189 A8 1.94349 0.00008 -0.00320 -0.00033 -0.00353 1.93995 A9 1.86149 -0.00010 -0.00551 0.00876 0.00325 1.86474 A10 1.83466 0.00266 0.00189 0.00184 0.00373 1.83839 A11 1.91287 -0.00038 -0.00065 -0.00014 -0.00079 1.91208 A12 1.91203 0.00020 0.00107 0.00086 0.00193 1.91395 A13 1.84420 0.00023 0.00095 0.00059 0.00155 1.84574 A14 1.90252 0.00090 0.00009 0.00166 0.00176 1.90428 A15 1.90610 -0.00026 0.00107 -0.00144 -0.00037 1.90573 A16 1.91158 -0.00024 -0.00041 -0.00115 -0.00156 1.91002 A17 1.88256 -0.00001 0.00002 0.00045 0.00046 1.88302 A18 1.99785 -0.00062 -0.00040 -0.00093 -0.00132 1.99652 A19 1.86117 0.00021 -0.00028 0.00134 0.00105 1.86223 D1 -2.55076 0.00017 -0.10992 0.15013 0.04021 -2.51054 D2 1.61229 0.00025 -0.11717 0.15793 0.04076 1.65304 D3 -0.37984 -0.00003 -0.11013 0.14422 0.03408 -0.34576 D4 0.61742 0.00025 -0.11016 0.14815 0.03800 0.65542 D5 -1.50272 0.00033 -0.11741 0.15595 0.03854 -1.46418 D6 2.78834 0.00006 -0.11036 0.14224 0.03187 2.82021 D7 3.11060 0.00001 0.00202 0.00125 0.00328 3.11388 D8 -0.00537 0.00011 0.00183 -0.00077 0.00106 -0.00431 D9 -3.07984 -0.00032 -0.00152 -0.01016 -0.01166 -3.09150 D10 -1.02701 0.00004 -0.00084 -0.00950 -0.01031 -1.03732 D11 1.00526 0.00001 -0.00080 -0.00936 -0.01013 0.99513 D12 -0.96667 -0.00028 0.00358 -0.01289 -0.00933 -0.97600 D13 1.08616 0.00009 0.00426 -0.01222 -0.00797 1.07819 D14 3.11843 0.00006 0.00429 -0.01208 -0.00780 3.11063 D15 1.07632 -0.00025 -0.00309 -0.00485 -0.00795 1.06837 D16 3.12915 0.00011 -0.00241 -0.00418 -0.00660 3.12255 D17 -1.12176 0.00008 -0.00237 -0.00405 -0.00643 -1.12818 D18 3.04438 0.00002 -0.00954 -0.00652 -0.01605 3.02833 D19 0.97673 -0.00016 -0.01087 -0.00597 -0.01684 0.95988 D20 -1.09148 -0.00004 -0.01028 -0.00739 -0.01768 -1.10915 D21 -1.22285 0.00020 -0.00816 -0.00540 -0.01355 -1.23641 D22 2.99268 0.00001 -0.00949 -0.00485 -0.01434 2.97834 D23 0.92448 0.00013 -0.00890 -0.00627 -0.01518 0.90930 Item Value Threshold Converged? Maximum Force 0.011473 0.002500 NO RMS Force 0.001713 0.001667 NO Maximum Displacement 0.067174 0.010000 NO RMS Displacement 0.014938 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514247 0.000000 3 O 1.212855 2.428042 0.000000 4 O 1.350095 2.383746 2.242453 0.000000 5 N 3.832572 2.445968 4.827249 4.212597 0.000000 6 C 2.575927 1.532460 3.656759 2.823052 1.469659 7 H 2.126954 1.097968 2.961840 2.826006 2.638625 8 H 2.107776 1.094715 2.557000 3.261693 2.721464 9 H 1.864009 3.204403 2.252545 0.976888 5.168981 10 H 4.600348 3.335727 5.654900 4.764961 1.018711 11 H 4.149566 2.731822 4.969785 4.765741 1.019838 12 H 2.822347 2.155860 4.020804 2.554949 2.084420 13 H 2.812375 2.166778 3.747948 3.011234 2.172712 6 7 8 9 10 6 C 0.000000 7 H 2.148495 0.000000 8 H 2.181168 1.760799 0.000000 9 H 3.760803 3.633363 3.950617 0.000000 10 H 2.049354 3.551019 3.679025 5.722416 0.000000 11 H 2.051475 3.062761 2.587694 5.672553 1.625414 12 H 1.094099 2.479176 3.074160 3.507379 2.338220 13 H 1.104536 3.063752 2.546255 3.819845 2.492275 11 12 13 11 H 0.000000 12 H 2.932133 0.000000 13 H 2.428055 1.763943 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188257 -0.141532 0.032105 2 6 0 -0.241775 -0.567303 0.290310 3 8 0 2.113688 -0.889380 -0.203095 4 8 0 1.353576 1.195581 0.119024 5 7 0 -2.643288 -0.135227 0.120591 6 6 0 -1.318617 0.370471 -0.265948 7 1 0 -0.380126 -0.648134 1.376523 8 1 0 -0.347650 -1.577117 -0.118920 9 1 0 2.305514 1.348893 -0.037885 10 1 0 -3.357957 0.537638 -0.151941 11 1 0 -2.851203 -0.986538 -0.401049 12 1 0 -1.195210 1.362980 0.177618 13 1 0 -1.175652 0.489437 -1.354713 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9348984 1.8610301 1.6079609 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3103552239 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734220998 A.U. after 15 cycles Convg = 0.3928D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006872372 RMS 0.001040030 Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00258 0.00528 0.03859 0.03967 Eigenvalues --- 0.04471 0.04927 0.05083 0.05463 0.05628 Eigenvalues --- 0.08934 0.10126 0.12687 0.13835 0.15978 Eigenvalues --- 0.16349 0.16633 0.20810 0.22142 0.23111 Eigenvalues --- 0.27590 0.28667 0.34248 0.34302 0.34466 Eigenvalues --- 0.34755 0.34819 0.37600 0.43944 0.44068 Eigenvalues --- 0.49735 0.70301 1.020541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 5.57434 -3.25161 0.70092 -2.02365 Cosine: 0.844 > 0.710 Length: 3.412 GDIIS step was calculated using 4 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.07823657 RMS(Int)= 0.06966425 Iteration 2 RMS(Cart)= 0.08448822 RMS(Int)= 0.00599712 Iteration 3 RMS(Cart)= 0.00711392 RMS(Int)= 0.00011993 Iteration 4 RMS(Cart)= 0.00004762 RMS(Int)= 0.00011436 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011436 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86151 -0.00055 -0.00241 -0.00196 -0.00436 2.85715 R2 2.29196 -0.00170 -0.00160 -0.00038 -0.00197 2.28999 R3 2.55131 0.00687 0.01039 -0.00001 0.01038 2.56169 R4 2.89593 0.00032 0.00542 0.00117 0.00659 2.90252 R5 2.07486 0.00001 -0.00035 0.00011 -0.00024 2.07462 R6 2.06871 0.00010 -0.00296 -0.00040 -0.00337 2.06534 R7 1.84605 -0.00046 0.00047 -0.00119 -0.00071 1.84534 R8 2.77725 -0.00157 -0.00367 -0.00105 -0.00473 2.77252 R9 1.92509 -0.00001 -0.00043 0.00028 -0.00014 1.92494 R10 1.92721 -0.00001 -0.00031 0.00004 -0.00027 1.92695 R11 2.06755 -0.00003 -0.00001 -0.00041 -0.00042 2.06713 R12 2.08727 -0.00008 0.00120 0.00020 0.00141 2.08868 A1 2.18986 -0.00054 0.01395 -0.00021 0.01376 2.20362 A2 1.96398 -0.00002 -0.01199 -0.00252 -0.01450 1.94949 A3 2.12907 0.00056 -0.00192 0.00264 0.00074 2.12981 A4 2.01490 -0.00076 -0.02593 -0.00338 -0.02955 1.98535 A5 1.88430 0.00026 0.01404 -0.00076 0.01272 1.89702 A6 1.86185 0.00023 0.00507 0.00090 0.00577 1.86763 A7 1.89189 0.00018 -0.01034 -0.00017 -0.01057 1.88132 A8 1.93995 0.00028 -0.00020 0.00300 0.00277 1.94273 A9 1.86474 -0.00015 0.02218 0.00058 0.02263 1.88737 A10 1.83839 0.00165 0.00402 -0.00038 0.00364 1.84203 A11 1.91208 -0.00013 -0.00025 0.00102 0.00077 1.91284 A12 1.91395 0.00010 0.00190 -0.00001 0.00189 1.91584 A13 1.84574 0.00014 0.00126 0.00117 0.00243 1.84817 A14 1.90428 0.00055 0.00396 -0.00025 0.00371 1.90798 A15 1.90573 -0.00018 -0.00363 0.00076 -0.00288 1.90284 A16 1.91002 -0.00014 -0.00272 -0.00111 -0.00383 1.90619 A17 1.88302 0.00008 0.00108 0.00204 0.00313 1.88616 A18 1.99652 -0.00041 -0.00217 -0.00113 -0.00330 1.99322 A19 1.86223 0.00010 0.00331 -0.00016 0.00314 1.86537 D1 -2.51054 0.00008 0.38701 0.01522 0.40214 -2.10840 D2 1.65304 0.00016 0.40739 0.01828 0.42585 2.07890 D3 -0.34576 0.00010 0.37285 0.01752 0.39029 0.04453 D4 0.65542 0.00019 0.38281 0.01956 0.40226 1.05769 D5 -1.46418 0.00027 0.40319 0.02261 0.42597 -1.03820 D6 2.82021 0.00021 0.36864 0.02185 0.39041 -3.07257 D7 3.11388 -0.00003 0.00227 -0.00132 0.00094 3.11482 D8 -0.00431 0.00009 -0.00206 0.00288 0.00083 -0.00348 D9 -3.09150 -0.00022 -0.02465 -0.00301 -0.02779 -3.11930 D10 -1.03732 0.00009 -0.02315 -0.00026 -0.02355 -1.06087 D11 0.99513 0.00002 -0.02277 -0.00065 -0.02356 0.97157 D12 -0.97600 -0.00027 -0.03235 -0.00641 -0.03857 -1.01457 D13 1.07819 0.00004 -0.03085 -0.00365 -0.03432 1.04386 D14 3.11063 -0.00002 -0.03047 -0.00405 -0.03433 3.07630 D15 1.06837 -0.00018 -0.01177 -0.00409 -0.01590 1.05247 D16 3.12255 0.00013 -0.01027 -0.00133 -0.01165 3.11090 D17 -1.12818 0.00006 -0.00989 -0.00173 -0.01166 -1.13985 D18 3.02833 0.00005 -0.01488 0.00841 -0.00647 3.02186 D19 0.95988 -0.00008 -0.01335 0.00648 -0.00688 0.95300 D20 -1.10915 -0.00001 -0.01693 0.00596 -0.01097 -1.12012 D21 -1.23641 0.00020 -0.01243 0.01038 -0.00204 -1.23844 D22 2.97834 0.00006 -0.01090 0.00845 -0.00245 2.97588 D23 0.90930 0.00014 -0.01448 0.00794 -0.00654 0.90276 Item Value Threshold Converged? Maximum Force 0.006872 0.002500 NO RMS Force 0.001040 0.001667 YES Maximum Displacement 0.622131 0.010000 NO RMS Displacement 0.161045 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511937 0.000000 3 O 1.211810 2.433440 0.000000 4 O 1.355590 2.374669 2.246896 0.000000 5 N 3.818598 2.450050 4.748240 4.284229 0.000000 6 C 2.552608 1.535948 3.527770 2.958133 1.467157 7 H 2.134259 1.097840 3.111883 2.632603 2.652511 8 H 2.108816 1.092933 2.549606 3.278285 2.721415 9 H 1.870970 3.199504 2.261565 0.976511 5.214059 10 H 4.580034 3.339477 5.536166 4.875185 1.018635 11 H 4.135062 2.738152 4.867651 4.858888 1.019696 12 H 2.800887 2.156636 3.919579 2.669216 2.084383 13 H 2.769270 2.167561 3.487079 3.270624 2.168834 6 7 8 9 10 6 C 0.000000 7 H 2.143565 0.000000 8 H 2.184894 1.773927 0.000000 9 H 3.841259 3.503803 3.967831 0.000000 10 H 2.047615 3.557069 3.681706 5.792448 0.000000 11 H 2.050456 3.089627 2.592166 5.736257 1.626730 12 H 1.093877 2.457398 3.074717 3.568084 2.336787 13 H 1.105281 3.058677 2.552272 3.985984 2.492168 11 12 13 11 H 0.000000 12 H 2.932404 0.000000 13 H 2.422755 1.766426 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173278 -0.145988 0.055414 2 6 0 -0.250687 -0.432614 0.475085 3 8 0 1.997479 -0.964757 -0.289250 4 8 0 1.462255 1.176147 0.133367 5 7 0 -2.643551 -0.047248 0.116706 6 6 0 -1.304861 0.271846 -0.391857 7 1 0 -0.387223 -0.094127 1.510477 8 1 0 -0.378397 -1.517821 0.452254 9 1 0 2.399182 1.255159 -0.130258 10 1 0 -3.339064 0.505595 -0.381534 11 1 0 -2.865513 -1.022010 -0.084171 12 1 0 -1.162627 1.353872 -0.317323 13 1 0 -1.145750 -0.000512 -1.451174 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6047136 1.8536150 1.6358008 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1047549056 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734368770 A.U. after 14 cycles Convg = 0.7709D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003490227 RMS 0.000711096 Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.99D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00255 0.00527 0.03952 0.04128 Eigenvalues --- 0.04452 0.05027 0.05202 0.05560 0.05647 Eigenvalues --- 0.08934 0.09863 0.12697 0.13851 0.15981 Eigenvalues --- 0.16321 0.16650 0.20226 0.22152 0.23348 Eigenvalues --- 0.27407 0.28653 0.33639 0.34349 0.34461 Eigenvalues --- 0.34688 0.34870 0.37297 0.43926 0.44042 Eigenvalues --- 0.46278 0.70332 1.020281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.64042 0.35958 Cosine: 0.964 > 0.500 Length: 1.146 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.05949743 RMS(Int)= 0.00222306 Iteration 2 RMS(Cart)= 0.00291628 RMS(Int)= 0.00002500 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00002470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85715 -0.00015 0.00157 -0.00160 -0.00003 2.85712 R2 2.28999 -0.00079 0.00071 -0.00340 -0.00269 2.28729 R3 2.56169 0.00349 -0.00373 0.01447 0.01074 2.57243 R4 2.90252 0.00044 -0.00237 0.00355 0.00118 2.90370 R5 2.07462 -0.00096 0.00009 -0.00248 -0.00240 2.07222 R6 2.06534 0.00063 0.00121 0.00123 0.00244 2.06778 R7 1.84534 -0.00043 0.00026 -0.00156 -0.00131 1.84403 R8 2.77252 -0.00084 0.00170 -0.00521 -0.00351 2.76902 R9 1.92494 -0.00002 0.00005 -0.00012 -0.00007 1.92487 R10 1.92695 -0.00011 0.00010 -0.00026 -0.00016 1.92678 R11 2.06713 0.00042 0.00015 0.00042 0.00057 2.06770 R12 2.08868 -0.00028 -0.00051 -0.00056 -0.00106 2.08762 A1 2.20362 -0.00086 -0.00495 -0.00004 -0.00503 2.19859 A2 1.94949 0.00020 0.00521 -0.00238 0.00279 1.95228 A3 2.12981 0.00068 -0.00027 0.00278 0.00248 2.13229 A4 1.98535 -0.00151 0.01063 -0.01040 0.00026 1.98561 A5 1.89702 0.00033 -0.00457 0.00661 0.00213 1.89914 A6 1.86763 0.00097 -0.00208 0.00201 -0.00002 1.86760 A7 1.88132 0.00088 0.00380 0.00531 0.00911 1.89043 A8 1.94273 -0.00045 -0.00100 -0.00493 -0.00592 1.93681 A9 1.88737 -0.00018 -0.00814 0.00215 -0.00594 1.88143 A10 1.84203 0.00118 -0.00131 0.00725 0.00594 1.84797 A11 1.91284 0.00002 -0.00028 0.00160 0.00132 1.91417 A12 1.91584 -0.00026 -0.00068 0.00095 0.00027 1.91611 A13 1.84817 0.00015 -0.00087 0.00304 0.00216 1.85033 A14 1.90798 0.00022 -0.00133 0.00258 0.00125 1.90924 A15 1.90284 -0.00023 0.00104 -0.00200 -0.00096 1.90189 A16 1.90619 0.00001 0.00138 -0.00214 -0.00076 1.90543 A17 1.88616 -0.00001 -0.00113 0.00227 0.00114 1.88730 A18 1.99322 -0.00008 0.00119 -0.00103 0.00016 1.99338 A19 1.86537 0.00007 -0.00113 0.00020 -0.00094 1.86444 D1 -2.10840 0.00091 -0.14460 0.02278 -0.12181 -2.23021 D2 2.07890 0.00053 -0.15313 0.01810 -0.13509 1.94381 D3 0.04453 0.00006 -0.14034 0.01113 -0.12919 -0.08467 D4 1.05769 -0.00040 -0.14465 0.00557 -0.13904 0.91864 D5 -1.03820 -0.00077 -0.15317 0.00089 -0.15232 -1.19052 D6 -3.07257 -0.00125 -0.14038 -0.00607 -0.14642 3.06419 D7 3.11482 0.00103 -0.00034 0.01840 0.01810 3.13292 D8 -0.00348 -0.00018 -0.00030 0.00208 0.00175 -0.00173 D9 -3.11930 -0.00004 0.00999 -0.01790 -0.00789 -3.12718 D10 -1.06087 -0.00006 0.00847 -0.01483 -0.00634 -1.06721 D11 0.97157 -0.00009 0.00847 -0.01691 -0.00842 0.96315 D12 -1.01457 0.00004 0.01387 -0.01242 0.00142 -1.01315 D13 1.04386 0.00002 0.01234 -0.00935 0.00296 1.04683 D14 3.07630 -0.00001 0.01234 -0.01143 0.00088 3.07719 D15 1.05247 0.00011 0.00572 -0.00936 -0.00364 1.04883 D16 3.11090 0.00009 0.00419 -0.00630 -0.00210 3.10880 D17 -1.13985 0.00006 0.00419 -0.00838 -0.00418 -1.14402 D18 3.02186 -0.00008 0.00233 0.00946 0.01178 3.03364 D19 0.95300 0.00008 0.00247 0.00909 0.01157 0.96457 D20 -1.12012 0.00005 0.00395 0.00791 0.01186 -1.10827 D21 -1.23844 -0.00003 0.00073 0.01458 0.01531 -1.22314 D22 2.97588 0.00012 0.00088 0.01421 0.01509 2.99098 D23 0.90276 0.00009 0.00235 0.01303 0.01538 0.91814 Item Value Threshold Converged? Maximum Force 0.003490 0.002500 NO RMS Force 0.000711 0.001667 YES Maximum Displacement 0.172217 0.010000 NO RMS Displacement 0.059518 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511923 0.000000 3 O 1.210384 2.429136 0.000000 4 O 1.361273 2.381483 2.252262 0.000000 5 N 3.818280 2.450152 4.768272 4.248306 0.000000 6 C 2.553338 1.536571 3.564096 2.894174 1.465301 7 H 2.134871 1.096571 3.068609 2.707049 2.660254 8 H 2.109726 1.094223 2.545204 3.285875 2.716039 9 H 1.879434 3.207065 2.274391 0.975820 5.184481 10 H 4.581010 3.340634 5.567871 4.821503 1.018598 11 H 4.127458 2.731097 4.883420 4.815314 1.019610 12 H 2.803824 2.156700 3.954028 2.602370 2.083833 13 H 2.765581 2.167128 3.553115 3.153369 2.166858 6 7 8 9 10 6 C 0.000000 7 H 2.149977 0.000000 8 H 2.182171 1.770117 0.000000 9 H 3.792575 3.562424 3.977598 0.000000 10 H 2.046856 3.569552 3.674665 5.746442 0.000000 11 H 2.048939 3.084534 2.576952 5.698774 1.627959 12 H 1.094178 2.465748 3.073129 3.518538 2.341353 13 H 1.104720 3.061997 2.549278 3.889060 2.487188 11 12 13 11 H 0.000000 12 H 2.932774 0.000000 13 H 2.425894 1.765602 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177397 -0.149488 0.053223 2 6 0 -0.246498 -0.493386 0.427613 3 8 0 2.034751 -0.936298 -0.279798 4 8 0 1.415005 1.188143 0.138947 5 7 0 -2.639858 -0.078794 0.106382 6 6 0 -1.301890 0.314945 -0.342971 7 1 0 -0.385057 -0.307536 1.499401 8 1 0 -0.372436 -1.566581 0.255230 9 1 0 2.350518 1.309700 -0.110581 10 1 0 -3.337938 0.524284 -0.325502 11 1 0 -2.847444 -1.024056 -0.214542 12 1 0 -1.167341 1.377973 -0.121403 13 1 0 -1.133398 0.190586 -1.427660 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6389478 1.8658230 1.6320384 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2124643616 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734482063 A.U. after 12 cycles Convg = 0.3893D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000953671 RMS 0.000171690 Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.71D-01 RLast= 3.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00255 0.00524 0.03927 0.04120 Eigenvalues --- 0.04428 0.05007 0.05166 0.05544 0.05629 Eigenvalues --- 0.08937 0.09890 0.12708 0.13927 0.15981 Eigenvalues --- 0.16356 0.16644 0.20316 0.22157 0.23364 Eigenvalues --- 0.27582 0.28709 0.33947 0.34426 0.34462 Eigenvalues --- 0.34690 0.34911 0.37412 0.43923 0.44045 Eigenvalues --- 0.48000 0.70419 1.020401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04636 0.10850 0.12916 -0.08843 -0.12478 DIIS coeff's: -0.02274 0.94871 -0.97632 -0.02047 Cosine: 0.689 > 0.500 Length: 5.597 GDIIS step was calculated using 9 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.06038680 RMS(Int)= 0.00280903 Iteration 2 RMS(Cart)= 0.00345575 RMS(Int)= 0.00005001 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00004959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85712 -0.00001 -0.00041 -0.00027 -0.00068 2.85644 R2 2.28729 0.00042 0.00044 0.00027 0.00071 2.28800 R3 2.57243 -0.00095 -0.00190 -0.00011 -0.00201 2.57042 R4 2.90370 -0.00013 0.00176 -0.00028 0.00148 2.90518 R5 2.07222 0.00018 -0.00000 0.00047 0.00046 2.07268 R6 2.06778 -0.00006 -0.00145 -0.00008 -0.00154 2.06624 R7 1.84403 -0.00003 0.00033 -0.00021 0.00012 1.84416 R8 2.76902 0.00021 0.00020 -0.00013 0.00007 2.76909 R9 1.92487 -0.00009 0.00007 -0.00022 -0.00015 1.92472 R10 1.92678 -0.00009 0.00004 -0.00026 -0.00022 1.92656 R11 2.06770 0.00002 -0.00025 0.00010 -0.00015 2.06755 R12 2.08762 0.00013 0.00061 0.00033 0.00093 2.08855 A1 2.19859 0.00039 0.00408 0.00069 0.00476 2.20335 A2 1.95228 -0.00013 -0.00380 -0.00018 -0.00400 1.94828 A3 2.13229 -0.00026 -0.00025 -0.00050 -0.00076 2.13153 A4 1.98561 0.00004 -0.00884 -0.00033 -0.00926 1.97635 A5 1.89914 0.00003 0.00433 0.00053 0.00464 1.90379 A6 1.86760 -0.00007 0.00179 -0.00008 0.00158 1.86919 A7 1.89043 -0.00006 -0.00416 0.00032 -0.00383 1.88660 A8 1.93681 0.00005 0.00061 0.00031 0.00090 1.93771 A9 1.88143 0.00000 0.00775 -0.00078 0.00690 1.88833 A10 1.84797 -0.00028 -0.00080 0.00015 -0.00065 1.84732 A11 1.91417 0.00004 0.00010 -0.00004 0.00007 1.91423 A12 1.91611 -0.00008 -0.00010 -0.00090 -0.00100 1.91511 A13 1.85033 -0.00002 -0.00015 -0.00020 -0.00036 1.84997 A14 1.90924 -0.00009 0.00031 -0.00034 -0.00003 1.90921 A15 1.90189 0.00003 -0.00099 0.00023 -0.00076 1.90113 A16 1.90543 -0.00001 -0.00062 -0.00025 -0.00087 1.90456 A17 1.88730 0.00001 0.00023 0.00031 0.00054 1.88784 A18 1.99338 0.00007 -0.00015 0.00003 -0.00013 1.99326 A19 1.86444 -0.00001 0.00118 0.00006 0.00124 1.86567 D1 -2.23021 -0.00001 0.14715 0.00203 0.14914 -2.08107 D2 1.94381 0.00001 0.15524 0.00147 0.15680 2.10061 D3 -0.08467 0.00003 0.14333 0.00216 0.14544 0.06077 D4 0.91864 0.00002 0.14780 0.00108 0.14884 1.06748 D5 -1.19052 0.00005 0.15589 0.00052 0.15650 -1.03402 D6 3.06419 0.00006 0.14398 0.00121 0.14514 -3.07386 D7 3.13292 0.00002 -0.00048 0.00209 0.00161 3.13452 D8 -0.00173 0.00004 0.00011 0.00118 0.00129 -0.00044 D9 -3.12718 -0.00001 -0.00741 -0.00249 -0.00995 -3.13713 D10 -1.06721 -0.00002 -0.00753 -0.00218 -0.00975 -1.07696 D11 0.96315 -0.00002 -0.00701 -0.00212 -0.00918 0.95397 D12 -1.01315 0.00002 -0.01101 -0.00181 -0.01274 -1.02589 D13 1.04683 0.00000 -0.01112 -0.00150 -0.01255 1.03428 D14 3.07719 -0.00000 -0.01061 -0.00144 -0.01197 3.06522 D15 1.04883 0.00001 -0.00373 -0.00239 -0.00615 1.04268 D16 3.10880 -0.00000 -0.00385 -0.00208 -0.00596 3.10285 D17 -1.14402 -0.00001 -0.00333 -0.00202 -0.00538 -1.14940 D18 3.03364 0.00004 -0.00133 0.00186 0.00053 3.03417 D19 0.96457 0.00005 -0.00046 0.00160 0.00115 0.96572 D20 -1.10827 0.00001 -0.00200 0.00129 -0.00071 -1.10898 D21 -1.22314 -0.00001 -0.00152 0.00108 -0.00044 -1.22358 D22 2.99098 -0.00001 -0.00064 0.00082 0.00018 2.99115 D23 0.91814 -0.00004 -0.00219 0.00051 -0.00168 0.91646 Item Value Threshold Converged? Maximum Force 0.000954 0.002500 YES RMS Force 0.000172 0.001667 YES Maximum Displacement 0.208492 0.010000 NO RMS Displacement 0.060496 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511565 0.000000 3 O 1.210757 2.432025 0.000000 4 O 1.360208 2.377109 2.251165 0.000000 5 N 3.813761 2.450805 4.732896 4.285778 0.000000 6 C 2.545958 1.537354 3.511073 2.955131 1.465337 7 H 2.138148 1.096817 3.120567 2.637519 2.663521 8 H 2.110008 1.093408 2.550478 3.282852 2.714389 9 H 1.878118 3.203584 2.272178 0.975886 5.209404 10 H 4.574869 3.341332 5.516050 4.878417 1.018518 11 H 4.120652 2.731025 4.840651 4.852955 1.019493 12 H 2.798320 2.156768 3.908980 2.667827 2.084200 13 H 2.751470 2.167539 3.452430 3.255558 2.167193 6 7 8 9 10 6 C 0.000000 7 H 2.147990 0.000000 8 H 2.182899 1.774103 0.000000 9 H 3.830575 3.515311 3.975872 0.000000 10 H 2.046874 3.570979 3.673558 5.785564 0.000000 11 H 2.048197 3.091190 2.575166 5.724142 1.627582 12 H 1.094098 2.457796 3.072889 3.558213 2.342242 13 H 1.105214 3.060445 2.551862 3.957055 2.487668 11 12 13 11 H 0.000000 12 H 2.932452 0.000000 13 H 2.424654 1.766748 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171330 -0.149542 0.062206 2 6 0 -0.250911 -0.426243 0.492895 3 8 0 1.982694 -0.972305 -0.299296 4 8 0 1.467268 1.176263 0.131672 5 7 0 -2.640747 -0.044985 0.105889 6 6 0 -1.298473 0.274195 -0.387707 7 1 0 -0.386848 -0.080001 1.524712 8 1 0 -0.386554 -1.511076 0.476158 9 1 0 2.396512 1.257221 -0.155215 10 1 0 -3.333163 0.496176 -0.408974 11 1 0 -2.852818 -1.024236 -0.082420 12 1 0 -1.156727 1.356626 -0.314895 13 1 0 -1.126545 -0.001931 -1.443971 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5342991 1.8607050 1.6419294 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1454442112 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734447295 A.U. after 12 cycles Convg = 0.8003D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000629427 RMS 0.000216466 Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.75D-01 RLast= 3.70D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00062 0.00264 0.00517 0.03794 0.04138 Eigenvalues --- 0.04428 0.05025 0.05137 0.05558 0.05643 Eigenvalues --- 0.08934 0.09786 0.12707 0.13835 0.15981 Eigenvalues --- 0.16370 0.16633 0.20306 0.22145 0.23479 Eigenvalues --- 0.27580 0.28733 0.33979 0.34414 0.34463 Eigenvalues --- 0.34685 0.34966 0.37653 0.43949 0.44084 Eigenvalues --- 0.49483 0.70174 1.020241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.57501 0.48406 -0.15687 0.29458 -0.09771 DIIS coeff's: -0.11394 0.21907 -0.20420 Cosine: 0.957 > 0.500 Length: 0.903 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02764025 RMS(Int)= 0.00056641 Iteration 2 RMS(Cart)= 0.00072525 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85644 -0.00009 0.00096 -0.00065 0.00031 2.85675 R2 2.28800 0.00008 -0.00024 0.00021 -0.00003 2.28797 R3 2.57042 -0.00000 0.00008 -0.00018 -0.00011 2.57031 R4 2.90518 0.00008 -0.00084 -0.00007 -0.00092 2.90426 R5 2.07268 -0.00047 -0.00031 0.00006 -0.00025 2.07243 R6 2.06624 0.00036 0.00078 0.00013 0.00091 2.06715 R7 1.84416 -0.00006 0.00049 -0.00054 -0.00005 1.84411 R8 2.76909 0.00002 0.00013 0.00015 0.00028 2.76937 R9 1.92472 0.00002 0.00008 -0.00005 0.00003 1.92475 R10 1.92656 0.00003 0.00013 -0.00004 0.00010 1.92666 R11 2.06755 0.00029 0.00013 0.00018 0.00031 2.06786 R12 2.08855 -0.00017 -0.00045 0.00004 -0.00040 2.08815 A1 2.20335 -0.00028 -0.00251 0.00020 -0.00233 2.20102 A2 1.94828 0.00002 0.00221 -0.00015 0.00205 1.95033 A3 2.13153 0.00026 0.00034 -0.00004 0.00029 2.13182 A4 1.97635 -0.00059 0.00439 -0.00071 0.00366 1.98001 A5 1.90379 0.00009 -0.00187 0.00037 -0.00155 1.90223 A6 1.86919 0.00043 -0.00083 0.00031 -0.00053 1.86865 A7 1.88660 0.00038 0.00217 0.00023 0.00239 1.88899 A8 1.93771 -0.00026 -0.00084 -0.00002 -0.00086 1.93686 A9 1.88833 -0.00004 -0.00335 -0.00016 -0.00351 1.88482 A10 1.84732 0.00007 0.00033 -0.00043 -0.00010 1.84722 A11 1.91423 -0.00001 -0.00008 -0.00001 -0.00009 1.91415 A12 1.91511 -0.00002 0.00021 0.00002 0.00023 1.91534 A13 1.84997 0.00001 -0.00004 -0.00009 -0.00013 1.84984 A14 1.90921 0.00000 -0.00018 -0.00007 -0.00024 1.90896 A15 1.90113 -0.00004 0.00027 0.00013 0.00039 1.90152 A16 1.90456 0.00002 0.00063 -0.00024 0.00039 1.90495 A17 1.88784 -0.00008 -0.00046 -0.00004 -0.00050 1.88733 A18 1.99326 0.00007 0.00030 0.00023 0.00053 1.99379 A19 1.86567 0.00001 -0.00057 -0.00001 -0.00057 1.86510 D1 -2.08107 0.00039 -0.07053 0.00461 -0.06593 -2.14700 D2 2.10061 0.00023 -0.07480 0.00452 -0.07027 2.03034 D3 0.06077 -0.00001 -0.06938 0.00435 -0.06504 -0.00426 D4 1.06748 -0.00022 -0.07182 0.00355 -0.06828 0.99920 D5 -1.03402 -0.00039 -0.07609 0.00346 -0.07262 -1.10664 D6 -3.07386 -0.00063 -0.07067 0.00329 -0.06739 -3.14125 D7 3.13452 0.00049 0.00040 0.00197 0.00237 3.13689 D8 -0.00044 -0.00010 -0.00082 0.00096 0.00014 -0.00030 D9 -3.13713 0.00009 0.00487 0.00266 0.00752 -3.12961 D10 -1.07696 -0.00002 0.00437 0.00265 0.00700 -1.06996 D11 0.95397 -0.00002 0.00419 0.00258 0.00675 0.96072 D12 -1.02589 0.00010 0.00673 0.00283 0.00958 -1.01631 D13 1.03428 -0.00001 0.00622 0.00282 0.00906 1.04334 D14 3.06522 -0.00001 0.00604 0.00275 0.00881 3.07403 D15 1.04268 0.00014 0.00350 0.00277 0.00627 1.04895 D16 3.10285 0.00002 0.00300 0.00276 0.00575 3.10860 D17 -1.14940 0.00003 0.00282 0.00269 0.00550 -1.14390 D18 3.03417 -0.00006 0.00161 -0.00057 0.00104 3.03521 D19 0.96572 0.00003 0.00165 -0.00066 0.00099 0.96671 D20 -1.10898 0.00002 0.00250 -0.00077 0.00173 -1.10724 D21 -1.22358 -0.00006 0.00164 -0.00067 0.00096 -1.22261 D22 2.99115 0.00003 0.00168 -0.00076 0.00092 2.99207 D23 0.91646 0.00002 0.00253 -0.00087 0.00166 0.91812 Item Value Threshold Converged? Maximum Force 0.000629 0.002500 YES RMS Force 0.000216 0.001667 YES Maximum Displacement 0.092365 0.010000 NO RMS Displacement 0.027586 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511728 0.000000 3 O 1.210744 2.430748 0.000000 4 O 1.360152 2.378847 2.251284 0.000000 5 N 3.815442 2.450315 4.749588 4.266182 0.000000 6 C 2.548754 1.536870 3.534809 2.925535 1.465487 7 H 2.137053 1.096684 3.098271 2.669695 2.660557 8 H 2.110100 1.093889 2.547180 3.285103 2.716076 9 H 1.877982 3.204761 2.272303 0.975862 5.195287 10 H 4.577149 3.340863 5.539859 4.849801 1.018532 11 H 4.123875 2.730314 4.860927 4.834584 1.019544 12 H 2.799070 2.156753 3.928379 2.633493 2.084085 13 H 2.758292 2.167244 3.497742 3.209600 2.167522 6 7 8 9 10 6 C 0.000000 7 H 2.149249 0.000000 8 H 2.182217 1.772125 0.000000 9 H 3.810664 3.537897 3.977014 0.000000 10 H 2.046958 3.569755 3.674387 5.764450 0.000000 11 H 2.048524 3.085084 2.576112 5.711072 1.627555 12 H 1.094262 2.463225 3.072953 3.535098 2.342300 13 H 1.105002 3.061479 2.549100 3.924850 2.487448 11 12 13 11 H 0.000000 12 H 2.932637 0.000000 13 H 2.425880 1.766332 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174154 -0.149367 0.059055 2 6 0 -0.249013 -0.459693 0.463547 3 8 0 2.007520 -0.954065 -0.292887 4 8 0 1.441497 1.181930 0.137719 5 7 0 -2.639934 -0.059545 0.106593 6 6 0 -1.299222 0.292757 -0.368828 7 1 0 -0.387746 -0.188626 1.517108 8 1 0 -0.379739 -1.541967 0.373067 9 1 0 2.373064 1.283064 -0.134792 10 1 0 -3.334507 0.511016 -0.372403 11 1 0 -2.850528 -1.025699 -0.141734 12 1 0 -1.159761 1.368925 -0.228030 13 1 0 -1.128900 0.084997 -1.440674 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5820635 1.8636319 1.6381917 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1986670957 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734480174 A.U. after 11 cycles Convg = 0.7914D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000237551 RMS 0.000075720 Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.69D-01 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00061 0.00268 0.00514 0.03541 0.04128 Eigenvalues --- 0.04418 0.05014 0.05143 0.05523 0.05624 Eigenvalues --- 0.08938 0.09756 0.12693 0.13829 0.15982 Eigenvalues --- 0.16363 0.16653 0.20095 0.22149 0.23520 Eigenvalues --- 0.27579 0.28722 0.33989 0.34421 0.34461 Eigenvalues --- 0.34687 0.34884 0.37504 0.43954 0.44091 Eigenvalues --- 0.48957 0.69860 1.019631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.103 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.97796 0.11147 -0.00822 -0.15648 0.13231 DIIS coeff's: 0.03251 -0.15731 0.04539 0.41392 -0.34015 DIIS coeff's: -0.07484 0.13386 -0.11042 Cosine: 0.830 > 0.500 Length: 0.909 GDIIS step was calculated using 13 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00786429 RMS(Int)= 0.00004178 Iteration 2 RMS(Cart)= 0.00005493 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85675 -0.00005 0.00019 -0.00003 0.00015 2.85690 R2 2.28797 0.00009 0.00008 0.00001 0.00010 2.28807 R3 2.57031 -0.00007 -0.00030 -0.00002 -0.00032 2.57000 R4 2.90426 0.00005 -0.00007 0.00001 -0.00006 2.90421 R5 2.07243 -0.00016 -0.00025 -0.00000 -0.00025 2.07218 R6 2.06715 0.00010 0.00026 0.00003 0.00029 2.06744 R7 1.84411 -0.00004 -0.00011 0.00003 -0.00007 1.84404 R8 2.76937 0.00003 0.00017 0.00001 0.00019 2.76956 R9 1.92475 0.00001 -0.00002 0.00005 0.00003 1.92478 R10 1.92666 0.00000 -0.00000 0.00005 0.00005 1.92671 R11 2.06786 0.00009 0.00013 -0.00005 0.00009 2.06794 R12 2.08815 -0.00005 -0.00010 -0.00004 -0.00013 2.08802 A1 2.20102 0.00007 -0.00049 0.00006 -0.00046 2.20057 A2 1.95033 -0.00011 0.00059 -0.00005 0.00051 1.95084 A3 2.13182 0.00003 -0.00001 -0.00001 -0.00005 2.13177 A4 1.98001 -0.00024 0.00047 -0.00006 0.00040 1.98042 A5 1.90223 0.00008 0.00025 0.00003 0.00027 1.90250 A6 1.86865 0.00014 -0.00026 0.00019 -0.00008 1.86857 A7 1.88899 0.00009 0.00089 -0.00010 0.00079 1.88978 A8 1.93686 -0.00007 -0.00087 0.00006 -0.00081 1.93604 A9 1.88482 0.00002 -0.00051 -0.00012 -0.00062 1.88420 A10 1.84722 0.00001 -0.00002 -0.00002 -0.00004 1.84718 A11 1.91415 -0.00000 -0.00001 -0.00007 -0.00008 1.91406 A12 1.91534 -0.00003 -0.00021 0.00012 -0.00009 1.91525 A13 1.84984 0.00001 -0.00013 -0.00001 -0.00014 1.84970 A14 1.90896 0.00004 -0.00011 0.00009 -0.00002 1.90894 A15 1.90152 -0.00003 -0.00007 0.00013 0.00006 1.90158 A16 1.90495 -0.00001 0.00007 -0.00002 0.00005 1.90500 A17 1.88733 -0.00003 -0.00016 -0.00013 -0.00029 1.88704 A18 1.99379 0.00000 0.00029 -0.00007 0.00022 1.99401 A19 1.86510 0.00002 -0.00003 -0.00000 -0.00003 1.86507 D1 -2.14700 0.00011 -0.01709 -0.00005 -0.01714 -2.16414 D2 2.03034 0.00010 -0.01871 0.00010 -0.01861 2.01173 D3 -0.00426 -0.00003 -0.01809 0.00012 -0.01797 -0.02223 D4 0.99920 -0.00009 -0.01866 -0.00007 -0.01873 0.98047 D5 -1.10664 -0.00010 -0.02028 0.00008 -0.02020 -1.12684 D6 -3.14125 -0.00023 -0.01966 0.00010 -0.01956 3.12238 D7 3.13689 0.00017 0.00184 0.00043 0.00229 3.13918 D8 -0.00030 -0.00002 0.00038 0.00041 0.00077 0.00047 D9 -3.12961 0.00001 0.00038 -0.00015 0.00023 -3.12938 D10 -1.06996 -0.00002 0.00007 -0.00017 -0.00010 -1.07006 D11 0.96072 -0.00002 0.00004 -0.00011 -0.00007 0.96065 D12 -1.01631 0.00001 0.00161 -0.00022 0.00139 -1.01491 D13 1.04334 -0.00002 0.00131 -0.00025 0.00106 1.04441 D14 3.07403 -0.00001 0.00127 -0.00018 0.00109 3.07512 D15 1.04895 0.00005 0.00105 -0.00040 0.00064 1.04959 D16 3.10860 0.00002 0.00074 -0.00042 0.00032 3.10892 D17 -1.14390 0.00002 0.00071 -0.00036 0.00034 -1.14356 D18 3.03521 -0.00001 0.00177 -0.00014 0.00163 3.03684 D19 0.96671 0.00002 0.00201 -0.00027 0.00174 0.96845 D20 -1.10724 0.00001 0.00197 -0.00014 0.00183 -1.10541 D21 -1.22261 -0.00002 0.00148 -0.00012 0.00136 -1.22125 D22 2.99207 0.00000 0.00172 -0.00026 0.00146 2.99354 D23 0.91812 0.00000 0.00169 -0.00013 0.00156 0.91968 Item Value Threshold Converged? Maximum Force 0.000238 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.024788 0.010000 NO RMS Displacement 0.007862 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511808 0.000000 3 O 1.210794 2.430587 0.000000 4 O 1.359985 2.379191 2.251150 0.000000 5 N 3.815783 2.450352 4.753482 4.261139 0.000000 6 C 2.549134 1.536840 3.540591 2.916952 1.465587 7 H 2.137222 1.096550 3.092760 2.679217 2.660576 8 H 2.110219 1.094040 2.546893 3.285302 2.715742 9 H 1.877782 3.204953 2.272069 0.975824 5.191195 10 H 4.577588 3.340942 5.545323 4.842462 1.018548 11 H 4.123687 2.729650 4.864791 4.828798 1.019571 12 H 2.799635 2.156807 3.933689 2.624817 2.083992 13 H 2.758741 2.167202 3.508306 3.194692 2.167706 6 7 8 9 10 6 C 0.000000 7 H 2.149715 0.000000 8 H 2.181719 1.771737 0.000000 9 H 3.804165 3.545174 3.976982 0.000000 10 H 2.047000 3.570488 3.673655 5.758364 0.000000 11 H 2.048571 3.083661 2.574769 5.706096 1.627502 12 H 1.094308 2.464302 3.072738 3.528976 2.342704 13 H 1.104931 3.061748 2.548355 3.912712 2.486981 11 12 13 11 H 0.000000 12 H 2.932651 0.000000 13 H 2.426559 1.766293 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174817 -0.149391 0.058590 2 6 0 -0.248488 -0.468039 0.456374 3 8 0 2.013625 -0.949438 -0.291192 4 8 0 1.434775 1.183109 0.138752 5 7 0 -2.639714 -0.063795 0.105875 6 6 0 -1.299088 0.298196 -0.362773 7 1 0 -0.388052 -0.217619 1.514784 8 1 0 -0.378505 -1.548648 0.345459 9 1 0 2.366388 1.289390 -0.131497 10 1 0 -3.334725 0.513580 -0.364272 11 1 0 -2.848757 -1.026004 -0.158658 12 1 0 -1.160911 1.371848 -0.202502 13 1 0 -1.128091 0.110057 -1.438057 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5945411 1.8647009 1.6374300 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2207071610 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734484566 A.U. after 10 cycles Convg = 0.3979D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000100633 RMS 0.000029766 Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 4.62D-02 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00061 0.00269 0.00516 0.03273 0.04121 Eigenvalues --- 0.04406 0.05055 0.05214 0.05551 0.05602 Eigenvalues --- 0.08940 0.09646 0.12672 0.13705 0.15978 Eigenvalues --- 0.16276 0.16683 0.20245 0.22192 0.23330 Eigenvalues --- 0.27591 0.28745 0.34031 0.34384 0.34449 Eigenvalues --- 0.34670 0.34802 0.36664 0.43846 0.44037 Eigenvalues --- 0.45788 0.68832 1.019441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.16813 -0.35044 0.14059 0.01228 -0.02924 DIIS coeff's: 0.03109 0.07525 -0.07983 0.04378 -0.06659 DIIS coeff's: -0.05960 0.46102 -0.18401 -0.11656 -0.03821 DIIS coeff's: -0.00517 -0.00250 Cosine: 0.803 > 0.500 Length: 1.600 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00756342 RMS(Int)= 0.00004472 Iteration 2 RMS(Cart)= 0.00005443 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85690 -0.00006 0.00006 0.00001 0.00006 2.85697 R2 2.28807 0.00002 -0.00001 0.00000 -0.00001 2.28806 R3 2.57000 0.00003 0.00008 0.00001 0.00009 2.57009 R4 2.90421 0.00002 -0.00029 0.00003 -0.00026 2.90395 R5 2.07218 -0.00003 0.00004 -0.00001 0.00003 2.07221 R6 2.06744 0.00002 0.00016 0.00000 0.00016 2.06760 R7 1.84404 0.00000 0.00000 0.00001 0.00001 1.84405 R8 2.76956 -0.00000 0.00007 0.00003 0.00010 2.76966 R9 1.92478 0.00000 -0.00001 0.00001 -0.00000 1.92478 R10 1.92671 -0.00001 -0.00001 0.00000 -0.00000 1.92671 R11 2.06794 0.00003 0.00005 -0.00002 0.00002 2.06796 R12 2.08802 -0.00001 -0.00008 -0.00000 -0.00008 2.08794 A1 2.20057 0.00009 -0.00024 -0.00001 -0.00026 2.20030 A2 1.95084 -0.00010 0.00038 0.00001 0.00038 1.95122 A3 2.13177 0.00001 -0.00010 -0.00000 -0.00012 2.13165 A4 1.98042 -0.00008 0.00123 0.00001 0.00125 1.98167 A5 1.90250 0.00003 -0.00060 -0.00005 -0.00064 1.90187 A6 1.86857 0.00002 -0.00035 0.00002 -0.00032 1.86825 A7 1.88978 0.00001 0.00029 -0.00003 0.00026 1.89004 A8 1.93604 0.00000 0.00004 0.00002 0.00006 1.93610 A9 1.88420 0.00002 -0.00076 0.00003 -0.00073 1.88347 A10 1.84718 -0.00000 -0.00010 -0.00001 -0.00011 1.84707 A11 1.91406 -0.00001 -0.00008 -0.00001 -0.00009 1.91397 A12 1.91525 -0.00002 0.00000 -0.00006 -0.00006 1.91519 A13 1.84970 0.00001 -0.00007 -0.00002 -0.00008 1.84962 A14 1.90894 0.00002 -0.00003 0.00000 -0.00002 1.90892 A15 1.90158 -0.00001 0.00013 -0.00000 0.00013 1.90171 A16 1.90500 -0.00000 0.00013 -0.00001 0.00012 1.90512 A17 1.88704 -0.00000 -0.00010 0.00002 -0.00007 1.88697 A18 1.99401 -0.00002 -0.00001 -0.00002 -0.00003 1.99398 A19 1.86507 0.00001 -0.00013 0.00001 -0.00011 1.86496 D1 -2.16414 0.00001 -0.01883 -0.00003 -0.01886 -2.18301 D2 2.01173 0.00003 -0.01959 0.00003 -0.01957 1.99217 D3 -0.02223 -0.00002 -0.01822 0.00001 -0.01821 -0.04045 D4 0.98047 -0.00004 -0.01855 -0.00002 -0.01857 0.96190 D5 -1.12684 -0.00002 -0.01931 0.00004 -0.01927 -1.14611 D6 3.12238 -0.00007 -0.01794 0.00002 -0.01792 3.10446 D7 3.13918 0.00004 -0.00043 0.00013 -0.00029 3.13889 D8 0.00047 -0.00001 -0.00014 0.00014 -0.00001 0.00046 D9 -3.12938 -0.00000 0.00137 0.00006 0.00143 -3.12795 D10 -1.07006 -0.00000 0.00132 0.00008 0.00141 -1.06865 D11 0.96065 0.00000 0.00132 0.00009 0.00141 0.96206 D12 -1.01491 -0.00002 0.00164 -0.00001 0.00162 -1.01329 D13 1.04441 -0.00001 0.00159 0.00001 0.00160 1.04600 D14 3.07512 -0.00001 0.00158 0.00002 0.00160 3.07672 D15 1.04959 0.00002 0.00091 0.00002 0.00093 1.05052 D16 3.10892 0.00002 0.00086 0.00004 0.00090 3.10982 D17 -1.14356 0.00002 0.00085 0.00005 0.00091 -1.14265 D18 3.03684 -0.00000 -0.00048 0.00003 -0.00045 3.03639 D19 0.96845 0.00000 -0.00057 0.00002 -0.00055 0.96789 D20 -1.10541 0.00000 -0.00035 0.00001 -0.00034 -1.10575 D21 -1.22125 -0.00001 -0.00060 -0.00003 -0.00064 -1.22189 D22 2.99354 -0.00001 -0.00069 -0.00004 -0.00074 2.99280 D23 0.91968 -0.00000 -0.00047 -0.00006 -0.00052 0.91916 Item Value Threshold Converged? Maximum Force 0.000101 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.026910 0.010000 NO RMS Displacement 0.007561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511843 0.000000 3 O 1.210791 2.430456 0.000000 4 O 1.360033 2.379564 2.251115 0.000000 5 N 3.816393 2.450260 4.758193 4.256447 0.000000 6 C 2.550093 1.536702 3.547423 2.909375 1.465640 7 H 2.136798 1.096568 3.086385 2.687643 2.659952 8 H 2.110071 1.094126 2.546588 3.285284 2.716131 9 H 1.877751 3.205182 2.271889 0.975831 5.188102 10 H 4.578345 3.340780 5.552060 4.835269 1.018548 11 H 4.124693 2.729838 4.870656 4.824054 1.019569 12 H 2.800330 2.156791 3.939311 2.616839 2.083993 13 H 2.760694 2.167137 3.521286 3.182127 2.167697 6 7 8 9 10 6 C 0.000000 7 H 2.149802 0.000000 8 H 2.181702 1.771351 0.000000 9 H 3.799484 3.550786 3.976745 0.000000 10 H 2.046984 3.569934 3.674004 5.753471 0.000000 11 H 2.048576 3.083035 2.575458 5.702900 1.627449 12 H 1.094320 2.465137 3.072830 3.524224 2.342423 13 H 1.104888 3.061862 2.548057 3.904503 2.487021 11 12 13 11 H 0.000000 12 H 2.932595 0.000000 13 H 2.426340 1.766194 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175552 -0.149365 0.057409 2 6 0 -0.247941 -0.476155 0.447981 3 8 0 2.020395 -0.944807 -0.288315 4 8 0 1.428182 1.184481 0.139393 5 7 0 -2.639664 -0.068059 0.106090 6 6 0 -1.299608 0.303007 -0.357224 7 1 0 -0.387862 -0.245407 1.510826 8 1 0 -0.376532 -1.554897 0.318017 9 1 0 2.360637 1.295588 -0.125992 10 1 0 -3.335372 0.517002 -0.353403 11 1 0 -2.848278 -1.025588 -0.175228 12 1 0 -1.162320 1.373922 -0.178817 13 1 0 -1.129265 0.133478 -1.435658 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6098439 1.8651826 1.6361091 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2298257496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.734486137 A.U. after 10 cycles Convg = 0.3445D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000081622 RMS 0.000019202 Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 4.61D-02 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00059 0.00271 0.00518 0.03235 0.04131 Eigenvalues --- 0.04401 0.05064 0.05224 0.05537 0.05597 Eigenvalues --- 0.08933 0.09674 0.12681 0.13723 0.15978 Eigenvalues --- 0.16187 0.16719 0.20241 0.22174 0.23301 Eigenvalues --- 0.27773 0.28590 0.34135 0.34382 0.34435 Eigenvalues --- 0.34671 0.34801 0.35978 0.43489 0.44018 Eigenvalues --- 0.45291 0.68452 1.019631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.131 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.17545 -1.03557 -0.42717 0.29392 0.03027 DIIS coeff's: -0.01392 -0.08335 0.04664 0.01372 Cosine: 0.787 > 0.500 Length: 1.272 GDIIS step was calculated using 9 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00130933 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85697 -0.00004 0.00002 -0.00008 -0.00006 2.85691 R2 2.28806 0.00001 -0.00002 0.00001 -0.00001 2.28805 R3 2.57009 -0.00001 0.00008 -0.00000 0.00008 2.57017 R4 2.90395 0.00001 0.00002 -0.00001 0.00001 2.90396 R5 2.07221 0.00002 0.00004 0.00003 0.00007 2.07229 R6 2.06760 -0.00002 -0.00004 -0.00001 -0.00006 2.06754 R7 1.84405 0.00000 0.00004 -0.00002 0.00002 1.84407 R8 2.76966 0.00000 0.00000 0.00004 0.00004 2.76970 R9 1.92478 0.00000 0.00001 -0.00001 0.00000 1.92478 R10 1.92671 -0.00000 -0.00002 0.00001 -0.00001 1.92670 R11 2.06796 -0.00001 -0.00007 0.00001 -0.00006 2.06791 R12 2.08794 0.00001 0.00001 0.00003 0.00005 2.08798 A1 2.20030 0.00008 0.00021 0.00002 0.00023 2.20054 A2 1.95122 -0.00007 -0.00014 -0.00002 -0.00016 1.95106 A3 2.13165 -0.00001 -0.00008 0.00000 -0.00007 2.13158 A4 1.98167 -0.00002 0.00017 -0.00007 0.00011 1.98178 A5 1.90187 0.00001 -0.00016 -0.00009 -0.00024 1.90162 A6 1.86825 -0.00001 -0.00017 0.00008 -0.00008 1.86817 A7 1.89004 -0.00002 -0.00017 0.00006 -0.00011 1.88993 A8 1.93610 0.00002 0.00022 -0.00003 0.00019 1.93629 A9 1.88347 0.00001 0.00008 0.00005 0.00013 1.88360 A10 1.84707 -0.00001 -0.00004 -0.00003 -0.00007 1.84699 A11 1.91397 -0.00000 -0.00001 -0.00002 -0.00003 1.91394 A12 1.91519 -0.00001 -0.00019 0.00005 -0.00014 1.91505 A13 1.84962 0.00000 -0.00002 0.00000 -0.00002 1.84960 A14 1.90892 0.00001 0.00004 -0.00006 -0.00002 1.90890 A15 1.90171 -0.00001 0.00002 -0.00004 -0.00002 1.90169 A16 1.90512 0.00000 -0.00001 0.00004 0.00003 1.90515 A17 1.88697 0.00001 0.00011 0.00008 0.00019 1.88716 A18 1.99398 -0.00002 -0.00016 -0.00004 -0.00020 1.99378 A19 1.86496 0.00000 0.00002 0.00001 0.00003 1.86498 D1 -2.18301 -0.00003 -0.00311 0.00001 -0.00310 -2.18611 D2 1.99217 0.00000 -0.00289 0.00004 -0.00286 1.98931 D3 -0.04045 -0.00001 -0.00283 -0.00001 -0.00284 -0.04329 D4 0.96190 -0.00001 -0.00253 -0.00001 -0.00254 0.95936 D5 -1.14611 0.00002 -0.00231 0.00002 -0.00229 -1.14841 D6 3.10446 0.00001 -0.00225 -0.00003 -0.00228 3.10218 D7 3.13889 -0.00001 -0.00036 -0.00012 -0.00048 3.13841 D8 0.00046 0.00000 0.00019 -0.00013 0.00006 0.00052 D9 -3.12795 -0.00001 -0.00094 -0.00007 -0.00101 -3.12895 D10 -1.06865 0.00000 -0.00078 -0.00002 -0.00080 -1.06945 D11 0.96206 0.00000 -0.00075 -0.00001 -0.00076 0.96130 D12 -1.01329 -0.00002 -0.00114 -0.00019 -0.00132 -1.01462 D13 1.04600 -0.00001 -0.00098 -0.00014 -0.00112 1.04489 D14 3.07672 -0.00001 -0.00095 -0.00013 -0.00108 3.07564 D15 1.05052 -0.00000 -0.00102 -0.00010 -0.00112 1.04940 D16 3.10982 0.00001 -0.00086 -0.00005 -0.00091 3.10890 D17 -1.14265 0.00001 -0.00083 -0.00004 -0.00088 -1.14353 D18 3.03639 0.00000 0.00005 0.00002 0.00007 3.03646 D19 0.96789 0.00000 -0.00005 0.00005 -0.00000 0.96789 D20 -1.10575 0.00000 -0.00005 0.00000 -0.00004 -1.10579 D21 -1.22189 0.00000 -0.00009 0.00004 -0.00005 -1.22194 D22 2.99280 -0.00000 -0.00019 0.00006 -0.00013 2.99267 D23 0.91916 -0.00000 -0.00019 0.00002 -0.00017 0.91899 Item Value Threshold Converged? Maximum Force 0.000082 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.003860 0.010000 YES RMS Displacement 0.001309 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2108 -DE/DX = 0.0 ! ! R3 R(1,4) 1.36 -DE/DX = 0.0 ! ! R4 R(2,6) 1.5367 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0966 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(4,9) 0.9758 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4656 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0185 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0196 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0943 -DE/DX = 0.0 ! ! R12 R(6,13) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.0681 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 111.7968 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 122.1348 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.5413 -DE/DX = 0.0 ! ! A5 A(1,2,7) 108.9689 -DE/DX = 0.0 ! ! A6 A(1,2,8) 107.0429 -DE/DX = 0.0 ! ! A7 A(6,2,7) 108.2914 -DE/DX = 0.0 ! ! A8 A(6,2,8) 110.9304 -DE/DX = 0.0 ! ! A9 A(7,2,8) 107.9148 -DE/DX = 0.0 ! ! A10 A(1,4,9) 105.8291 -DE/DX = 0.0 ! ! A11 A(6,5,10) 109.6624 -DE/DX = 0.0 ! ! A12 A(6,5,11) 109.7323 -DE/DX = 0.0 ! ! A13 A(10,5,11) 105.9754 -DE/DX = 0.0 ! ! A14 A(2,6,5) 109.373 -DE/DX = 0.0 ! ! A15 A(2,6,12) 108.96 -DE/DX = 0.0 ! ! A16 A(2,6,13) 109.1553 -DE/DX = 0.0 ! ! A17 A(5,6,12) 108.1153 -DE/DX = 0.0 ! ! A18 A(5,6,13) 114.2466 -DE/DX = 0.0 ! ! A19 A(12,6,13) 106.8543 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -125.077 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 114.1426 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) -2.3174 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 55.1129 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) -65.6674 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 177.8725 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) 179.8451 -DE/DX = 0.0 ! ! D8 D(3,1,4,9) 0.0264 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -179.2182 -DE/DX = 0.0 ! ! D10 D(1,2,6,12) -61.2293 -DE/DX = 0.0 ! ! D11 D(1,2,6,13) 55.1221 -DE/DX = 0.0 ! ! D12 D(7,2,6,5) -58.0573 -DE/DX = 0.0 ! ! D13 D(7,2,6,12) 59.9316 -DE/DX = 0.0 ! ! D14 D(7,2,6,13) 176.2831 -DE/DX = 0.0 ! ! D15 D(8,2,6,5) 60.1905 -DE/DX = 0.0 ! ! D16 D(8,2,6,12) 178.1794 -DE/DX = 0.0 ! ! D17 D(8,2,6,13) -65.4692 -DE/DX = 0.0 ! ! D18 D(10,5,6,2) 173.9723 -DE/DX = 0.0 ! ! D19 D(10,5,6,12) 55.4562 -DE/DX = 0.0 ! ! D20 D(10,5,6,13) -63.3546 -DE/DX = 0.0 ! ! D21 D(11,5,6,2) -70.0092 -DE/DX = 0.0 ! ! D22 D(11,5,6,12) 171.4747 -DE/DX = 0.0 ! ! D23 D(11,5,6,13) 52.6639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511843 0.000000 3 O 1.210791 2.430456 0.000000 4 O 1.360033 2.379564 2.251115 0.000000 5 N 3.816393 2.450260 4.758193 4.256447 0.000000 6 C 2.550093 1.536702 3.547423 2.909375 1.465640 7 H 2.136798 1.096568 3.086385 2.687643 2.659952 8 H 2.110071 1.094126 2.546588 3.285284 2.716131 9 H 1.877751 3.205182 2.271889 0.975831 5.188102 10 H 4.578345 3.340780 5.552060 4.835269 1.018548 11 H 4.124693 2.729838 4.870656 4.824054 1.019569 12 H 2.800330 2.156791 3.939311 2.616839 2.083993 13 H 2.760694 2.167137 3.521286 3.182127 2.167697 6 7 8 9 10 6 C 0.000000 7 H 2.149802 0.000000 8 H 2.181702 1.771351 0.000000 9 H 3.799484 3.550786 3.976745 0.000000 10 H 2.046984 3.569934 3.674004 5.753471 0.000000 11 H 2.048576 3.083035 2.575458 5.702900 1.627449 12 H 1.094320 2.465137 3.072830 3.524224 2.342423 13 H 1.104888 3.061862 2.548057 3.904503 2.487021 11 12 13 11 H 0.000000 12 H 2.932595 0.000000 13 H 2.426340 1.766194 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175552 -0.149365 0.057409 2 6 0 -0.247941 -0.476155 0.447981 3 8 0 2.020395 -0.944807 -0.288315 4 8 0 1.428182 1.184481 0.139393 5 7 0 -2.639664 -0.068059 0.106090 6 6 0 -1.299608 0.303007 -0.357224 7 1 0 -0.387862 -0.245407 1.510826 8 1 0 -0.376532 -1.554897 0.318017 9 1 0 2.360637 1.295588 -0.125992 10 1 0 -3.335372 0.517002 -0.353403 11 1 0 -2.848278 -1.025588 -0.175228 12 1 0 -1.162320 1.373922 -0.178817 13 1 0 -1.129265 0.133478 -1.435658 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6098439 1.8651826 1.6361091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19561 -19.13785 -14.31972 -10.31996 -10.21917 Alpha occ. eigenvalues -- -10.19841 -1.10320 -1.01242 -0.88744 -0.76898 Alpha occ. eigenvalues -- -0.64400 -0.59915 -0.50055 -0.49542 -0.47857 Alpha occ. eigenvalues -- -0.44303 -0.43372 -0.42675 -0.38631 -0.36956 Alpha occ. eigenvalues -- -0.35741 -0.31704 -0.27304 -0.24186 Alpha virt. eigenvalues -- 0.00906 0.06905 0.08261 0.12533 0.13496 Alpha virt. eigenvalues -- 0.15153 0.17313 0.18942 0.22626 0.22978 Alpha virt. eigenvalues -- 0.24796 0.31686 0.35667 0.52674 0.53072 Alpha virt. eigenvalues -- 0.55349 0.58992 0.59837 0.64500 0.66774 Alpha virt. eigenvalues -- 0.67787 0.72479 0.74077 0.76673 0.78351 Alpha virt. eigenvalues -- 0.81946 0.86136 0.86473 0.89474 0.90390 Alpha virt. eigenvalues -- 0.92110 0.92794 0.94850 0.95960 0.99735 Alpha virt. eigenvalues -- 1.04599 1.07804 1.11881 1.11976 1.22633 Alpha virt. eigenvalues -- 1.35534 1.39067 1.42324 1.45564 1.50715 Alpha virt. eigenvalues -- 1.60548 1.65145 1.70949 1.75913 1.76629 Alpha virt. eigenvalues -- 1.80296 1.81439 1.84309 1.89372 1.91745 Alpha virt. eigenvalues -- 1.93329 1.98179 2.05781 2.08172 2.16247 Alpha virt. eigenvalues -- 2.19781 2.32779 2.35405 2.36241 2.41062 Alpha virt. eigenvalues -- 2.44585 2.55687 2.59062 2.65242 2.70900 Alpha virt. eigenvalues -- 2.75412 2.83651 2.96797 3.07786 3.76204 Alpha virt. eigenvalues -- 3.82456 4.06059 4.21102 4.33789 4.54207 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.557489 2 C -0.322796 3 O -0.459646 4 O -0.562601 5 N -0.715785 6 C -0.146801 7 H 0.185608 8 H 0.165373 9 H 0.407759 10 H 0.301552 11 H 0.296461 12 H 0.166787 13 H 0.126601 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.557489 2 C 0.028184 3 O -0.459646 4 O -0.154842 5 N -0.117772 6 C 0.146587 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 720.2056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2609 Y= 1.0704 Z= -0.9901 Tot= 1.9277 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H7N1O2\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\beta_alanine_3399\\0,1\C,1.032908308 6,-0.5806258408,-0.0591752558\C,-0.4652961939,-0.5056923972,0.12907071 82\O,1.6216243551,-1.3390811677,-0.7968560368\O,1.6854710653,0.3245563 394,0.7183181036\N,-2.4925130233,0.870524397,0.1152369242\C,-1.0443450 979,0.8977304691,-0.108749084\H,-0.7115550778,-0.8105919073,1.15320693 16\H,-0.9112827339,-1.2336442353,-0.5552488495\H,2.6351830852,0.200006 4277,0.5318232211\H,-2.8661460196,1.8162745784,0.0569674184\H,-2.94626 70211,0.3431324452,-0.6300724525\H,-0.6015352199,1.5919006303,0.612071 913\H,-0.7471713141,1.2469765217,-1.1139814568\\Version=IA64L-G03RevC. 02\State=1-A\HF=-323.7344861\RMSD=3.445e-09\RMSF=2.524e-05\Dipole=-0.2 540131,0.708692,-0.091693\PG=C01 [X(C3H7N1O2)]\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 5 minutes 3.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:39:32 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6179.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7196. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- beta_alanine_3399 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.0329083086,-0.5806258408,-0.0591752558 C,0,-0.4652961939,-0.5056923972,0.1290707182 O,0,1.6216243551,-1.3390811677,-0.7968560368 O,0,1.6854710653,0.3245563394,0.7183181036 N,0,-2.4925130233,0.870524397,0.1152369242 C,0,-1.0443450979,0.8977304691,-0.108749084 H,0,-0.7115550778,-0.8105919073,1.1532069316 H,0,-0.9112827339,-1.2336442353,-0.5552488495 H,0,2.6351830852,0.2000064277,0.5318232211 H,0,-2.8661460196,1.8162745784,0.0569674184 H,0,-2.9462670211,0.3431324452,-0.6300724525 H,0,-0.6015352199,1.5919006303,0.612071913 H,0,-0.7471713141,1.2469765217,-1.1139814568 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511843 0.000000 3 O 1.210791 2.430456 0.000000 4 O 1.360033 2.379564 2.251115 0.000000 5 N 3.816393 2.450260 4.758193 4.256447 0.000000 6 C 2.550093 1.536702 3.547423 2.909375 1.465640 7 H 2.136798 1.096568 3.086385 2.687643 2.659952 8 H 2.110071 1.094126 2.546588 3.285284 2.716131 9 H 1.877751 3.205182 2.271889 0.975831 5.188102 10 H 4.578345 3.340780 5.552060 4.835269 1.018548 11 H 4.124693 2.729838 4.870656 4.824054 1.019569 12 H 2.800330 2.156791 3.939311 2.616839 2.083993 13 H 2.760694 2.167137 3.521286 3.182127 2.167697 6 7 8 9 10 6 C 0.000000 7 H 2.149802 0.000000 8 H 2.181702 1.771351 0.000000 9 H 3.799484 3.550786 3.976745 0.000000 10 H 2.046984 3.569934 3.674004 5.753471 0.000000 11 H 2.048576 3.083035 2.575458 5.702900 1.627449 12 H 1.094320 2.465137 3.072830 3.524224 2.342423 13 H 1.104888 3.061862 2.548057 3.904503 2.487021 11 12 13 11 H 0.000000 12 H 2.932595 0.000000 13 H 2.426340 1.766194 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175552 -0.149365 0.057409 2 6 0 -0.247941 -0.476155 0.447981 3 8 0 2.020395 -0.944807 -0.288315 4 8 0 1.428182 1.184481 0.139393 5 7 0 -2.639664 -0.068059 0.106090 6 6 0 -1.299608 0.303007 -0.357224 7 1 0 -0.387862 -0.245407 1.510826 8 1 0 -0.376532 -1.554897 0.318017 9 1 0 2.360637 1.295588 -0.125992 10 1 0 -3.335372 0.517002 -0.353403 11 1 0 -2.848278 -1.025588 -0.175228 12 1 0 -1.162320 1.373922 -0.178817 13 1 0 -1.129265 0.133478 -1.435658 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6098439 1.8651826 1.6361091 89 basis functions, 132 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.2298257496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RPBE+HF-PBE) = -321.626379450 A.U. after 11 cycles Convg = 0.7259D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 52.3959 Anisotropy = 89.1881 XX= 46.4635 YX= -46.1153 ZX= 14.8133 XY= -72.9903 YY= 2.9604 ZY= 7.5208 XZ= 11.5884 YZ= -1.1331 ZZ= 107.7638 Eigenvalues: -39.3965 84.7296 111.8547 2 C Isotropic = 170.1232 Anisotropy = 38.3734 XX= 194.5140 YX= 12.4918 ZX= -2.6071 XY= -1.4311 YY= 161.1534 ZY= -7.6419 XZ= -1.4192 YZ= -10.2211 ZZ= 154.7023 Eigenvalues: 148.3791 166.2852 195.7055 3 O Isotropic = -79.7127 Anisotropy = 535.6133 XX= -178.1965 YX= 15.2510 ZX= 135.7608 XY= 34.2428 YY= -288.1384 ZY= -77.7954 XZ= 139.8724 YZ= -75.4588 ZZ= 227.1968 Eigenvalues: -317.5564 -198.9446 277.3629 4 O Isotropic = 158.0371 Anisotropy = 179.6907 XX= 38.1268 YX= 5.1137 ZX= 45.6960 XY= 127.7801 YY= 258.7813 ZY= -28.0235 XZ= 60.1179 YZ= 13.6661 ZZ= 177.2033 Eigenvalues: 3.5328 192.7477 277.8309 5 N Isotropic = 245.6486 Anisotropy = 30.9321 XX= 261.0700 YX= -12.0072 ZX= 1.2544 XY= -1.8475 YY= 256.5296 ZY= -8.6653 XZ= -4.7152 YZ= -5.6879 ZZ= 219.3463 Eigenvalues: 217.8003 252.8755 266.2700 6 C Isotropic = 167.3858 Anisotropy = 36.6466 XX= 188.8175 YX= 8.9689 ZX= -4.4697 XY= 9.9297 YY= 153.7106 ZY= -7.7328 XZ= -0.9701 YZ= -6.6105 ZZ= 159.6292 Eigenvalues: 147.8416 162.4989 191.8168 7 H Isotropic = 28.9789 Anisotropy = 6.5939 XX= 27.8589 YX= -0.2082 ZX= -0.0518 XY= 0.8350 YY= 25.7262 ZY= -0.0508 XZ= -0.5092 YZ= 0.6060 ZZ= 33.3516 Eigenvalues: 25.6681 27.8937 33.3748 8 H Isotropic = 30.0329 Anisotropy = 7.0121 XX= 29.9990 YX= 1.2117 ZX= 0.6362 XY= -0.8286 YY= 34.6828 ZY= 0.1323 XZ= -0.2743 YZ= -0.9423 ZZ= 25.4168 Eigenvalues: 25.3914 29.9996 34.7076 9 H Isotropic = 26.8332 Anisotropy = 12.7300 XX= 30.8136 YX= 5.0584 ZX= -0.5535 XY= 8.4141 YY= 24.4346 ZY= -2.5128 XZ= -0.5350 YZ= -1.5713 ZZ= 25.2513 Eigenvalues: 19.7835 25.3962 35.3198 10 H Isotropic = 31.8808 Anisotropy = 16.6105 XX= 38.3845 YX= -6.7768 ZX= 3.8570 XY= -4.6822 YY= 31.5679 ZY= -3.2553 XZ= 3.2273 YZ= -3.4871 ZZ= 25.6899 Eigenvalues: 24.0789 28.6089 42.9544 11 H Isotropic = 32.5052 Anisotropy = 13.5577 XX= 32.8593 YX= 4.6753 ZX= 0.6740 XY= 3.4636 YY= 39.2290 ZY= 2.5664 XZ= 0.9678 YZ= 1.7791 ZZ= 25.4273 Eigenvalues: 25.0876 30.8842 41.5436 12 H Isotropic = 28.8338 Anisotropy = 7.7970 XX= 29.7746 YX= 2.0734 ZX= 0.7889 XY= 0.9646 YY= 33.4834 ZY= -0.0348 XZ= 0.0787 YZ= -0.7997 ZZ= 23.2433 Eigenvalues: 23.1879 29.2817 34.0318 13 H Isotropic = 29.0011 Anisotropy = 7.9025 XX= 29.6330 YX= -0.0849 ZX= -2.0380 XY= 0.3102 YY= 23.4487 ZY= -1.0875 XZ= -0.3594 YZ= -0.1349 ZZ= 33.9216 Eigenvalues: 23.4129 29.3210 34.2694 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15899 -19.10595 -14.29412 -10.30663 -10.20604 Alpha occ. eigenvalues -- -10.18557 -1.14277 -1.05056 -0.91248 -0.79354 Alpha occ. eigenvalues -- -0.66040 -0.61273 -0.51486 -0.50751 -0.47938 Alpha occ. eigenvalues -- -0.45684 -0.44244 -0.43536 -0.38593 -0.37847 Alpha occ. eigenvalues -- -0.36111 -0.31649 -0.27612 -0.23404 Alpha virt. eigenvalues -- 0.02420 0.11037 0.12812 0.16205 0.17195 Alpha virt. eigenvalues -- 0.19213 0.21346 0.22492 0.25658 0.26183 Alpha virt. eigenvalues -- 0.28154 0.35808 0.42974 0.68883 0.71162 Alpha virt. eigenvalues -- 0.74704 0.76418 0.78070 0.79804 0.84416 Alpha virt. eigenvalues -- 0.89259 0.93348 0.96377 0.99615 1.00821 Alpha virt. eigenvalues -- 1.03077 1.08755 1.11216 1.14943 1.26305 Alpha virt. eigenvalues -- 1.29287 1.36932 1.40221 1.45468 1.56767 Alpha virt. eigenvalues -- 1.59895 1.61877 1.67767 1.70391 1.85016 Alpha virt. eigenvalues -- 1.95160 1.99210 2.02163 2.06381 2.07704 Alpha virt. eigenvalues -- 2.10615 2.19343 2.23031 2.26802 2.31346 Alpha virt. eigenvalues -- 2.33135 2.38828 2.45103 2.52766 2.57339 Alpha virt. eigenvalues -- 2.59603 2.62201 2.69234 2.76886 2.78019 Alpha virt. eigenvalues -- 2.86028 2.94056 3.01874 3.15487 3.41050 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.623882 2 C -0.374995 3 O -0.496346 4 O -0.471807 5 N -0.504562 6 C -0.149241 7 H 0.213375 8 H 0.184450 9 H 0.280183 10 H 0.191498 11 H 0.186425 12 H 0.185943 13 H 0.131194 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.623882 2 C 0.022830 3 O -0.496346 4 O -0.191624 5 N -0.126639 6 C 0.167896 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 719.6593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1273 Y= 1.0177 Z= -1.0829 Tot= 1.8653 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H7N1O2\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\beta_alanine_3399\\0, 1\C,0,1.0329083086,-0.5806258408,-0.0591752558\C,0,-0.4652961939,-0.50 56923972,0.1290707182\O,0,1.6216243551,-1.3390811677,-0.7968560368\O,0 ,1.6854710653,0.3245563394,0.7183181036\N,0,-2.4925130233,0.870524397, 0.1152369242\C,0,-1.0443450979,0.8977304691,-0.108749084\H,0,-0.711555 0778,-0.8105919073,1.1532069316\H,0,-0.9112827339,-1.2336442353,-0.555 2488495\H,0,2.6351830852,0.2000064277,0.5318232211\H,0,-2.8661460196,1 .8162745784,0.0569674184\H,0,-2.9462670211,0.3431324452,-0.6300724525\ H,0,-0.6015352199,1.5919006303,0.612071913\H,0,-0.7471713141,1.2469765 217,-1.1139814568\\Version=IA64L-G03RevC.02\State=1-A\HF=-321.6263795\ RMSD=7.259e-09\Dipole=-0.2053673,0.6915217,-0.134845\PG=C01 [X(C3H7N1O 2)]\\@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:39:49 2007.