Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4913.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4914. 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) --------------------------------- ------------ glycine_3339 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.013 0.069 -0.3571 O 1.652 1.1102 -0.3739 O 1.6451 -0.9794 -0.3565 N -0.9207 0.7915 0.848 C -0.4306 0.0865 -0.3424 H 1.2259 -1.7539 -0.3499 H -1.9402 0.7359 0.8387 H -0.5972 0.2682 1.6646 H -0.8006 0.5951 -1.2346 H -0.8466 -0.923 -0.3369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2218 estimate D2E/DX2 ! ! R2 R(1,3) 1.2242 estimate D2E/DX2 ! ! R3 R(1,5) 1.4438 estimate D2E/DX2 ! ! R4 R(3,6) 0.8807 estimate D2E/DX2 ! ! R5 R(4,5) 1.4677 estimate D2E/DX2 ! ! R6 R(4,7) 1.0211 estimate D2E/DX2 ! ! R7 R(4,8) 1.0224 estimate D2E/DX2 ! ! R8 R(5,9) 1.0916 estimate D2E/DX2 ! ! R9 R(5,10) 1.0919 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.373 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.8479 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.7789 estimate D2E/DX2 ! ! A4 A(1,3,6) 120.4882 estimate D2E/DX2 ! ! A5 A(5,4,7) 107.4493 estimate D2E/DX2 ! ! A6 A(5,4,8) 107.2342 estimate D2E/DX2 ! ! A7 A(7,4,8) 107.1773 estimate D2E/DX2 ! ! A8 A(1,5,4) 110.3621 estimate D2E/DX2 ! ! A9 A(1,5,9) 109.6476 estimate D2E/DX2 ! ! A10 A(1,5,10) 111.703 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.0209 estimate D2E/DX2 ! ! A12 A(4,5,10) 108.2273 estimate D2E/DX2 ! ! A13 A(9,5,10) 107.8033 estimate D2E/DX2 ! ! D1 D(2,1,3,6) -179.6091 estimate D2E/DX2 ! ! D2 D(5,1,3,6) 0.2219 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -60.0393 estimate D2E/DX2 ! ! D4 D(2,1,5,9) 60.0687 estimate D2E/DX2 ! ! D5 D(2,1,5,10) 179.5092 estimate D2E/DX2 ! ! D6 D(3,1,5,4) 120.1355 estimate D2E/DX2 ! ! D7 D(3,1,5,9) -119.7564 estimate D2E/DX2 ! ! D8 D(3,1,5,10) -0.316 estimate D2E/DX2 ! ! D9 D(7,4,5,1) -177.1437 estimate D2E/DX2 ! ! D10 D(7,4,5,9) 62.3719 estimate D2E/DX2 ! ! D11 D(7,4,5,10) -54.6299 estimate D2E/DX2 ! ! D12 D(8,4,5,1) -62.2059 estimate D2E/DX2 ! ! D13 D(8,4,5,9) 177.3096 estimate D2E/DX2 ! ! D14 D(8,4,5,10) 60.3079 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 46 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221761 0.000000 3 O 1.224211 2.089684 0.000000 4 N 2.390286 2.865902 3.342190 0.000000 5 C 1.443781 2.320814 2.333425 1.467745 0.000000 6 H 1.835305 2.895722 0.880694 3.538632 2.476110 7 H 3.255163 3.809777 4.150317 1.021057 2.023761 8 H 2.592238 3.150134 3.266383 1.022414 2.022083 9 H 2.082290 2.649789 3.038348 2.095285 1.091602 10 H 2.107744 3.221533 2.492415 2.085423 1.091868 6 7 8 9 10 6 H 0.000000 7 H 4.199531 0.000000 8 H 3.386856 1.644537 0.000000 9 H 3.226019 2.370039 2.924653 0.000000 10 H 2.232895 2.308667 2.342469 1.764259 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565936 0.066166 0.086649 2 8 0 -0.839679 1.255673 0.033369 3 8 0 -1.438907 -0.727497 -0.240023 4 7 0 1.780314 0.162739 -0.359726 5 6 0 0.737892 -0.374634 0.522804 6 1 0 -1.287548 -1.594642 -0.212244 7 1 0 2.674663 -0.213402 -0.041581 8 1 0 1.609626 -0.214223 -1.294657 9 1 0 0.920744 -0.027895 1.541594 10 1 0 0.817278 -1.463612 0.521485 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9157455 4.1287446 3.3176973 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.6670949527 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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 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) = -284.367160703 A.U. after 14 cycles Convg = 0.4164D-08 -V/T = 2.0062 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) 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 -- -19.20671 -19.10072 -14.32907 -10.30318 -10.22782 Alpha occ. eigenvalues -- -1.16885 -1.00163 -0.89953 -0.72845 -0.69047 Alpha occ. eigenvalues -- -0.54779 -0.49419 -0.48392 -0.46251 -0.42419 Alpha occ. eigenvalues -- -0.40618 -0.36540 -0.29778 -0.25118 -0.24433 Alpha virt. eigenvalues -- 0.01068 0.05517 0.09495 0.13167 0.14991 Alpha virt. eigenvalues -- 0.16169 0.22601 0.26047 0.34338 0.41020 Alpha virt. eigenvalues -- 0.53136 0.55466 0.58495 0.61153 0.64354 Alpha virt. eigenvalues -- 0.68682 0.69861 0.73364 0.79019 0.80720 Alpha virt. eigenvalues -- 0.83093 0.86844 0.89392 0.91110 0.94380 Alpha virt. eigenvalues -- 0.96773 1.00784 1.01937 1.07350 1.11075 Alpha virt. eigenvalues -- 1.14188 1.32949 1.34218 1.40665 1.45662 Alpha virt. eigenvalues -- 1.53312 1.60423 1.64248 1.73958 1.80400 Alpha virt. eigenvalues -- 1.82751 1.85833 1.89402 1.90794 1.95793 Alpha virt. eigenvalues -- 2.04236 2.07081 2.16194 2.18892 2.31943 Alpha virt. eigenvalues -- 2.40336 2.43860 2.57506 2.62956 2.63802 Alpha virt. eigenvalues -- 2.72362 2.84867 2.90937 3.00593 3.21209 Alpha virt. eigenvalues -- 3.75694 3.94666 4.15558 4.22625 4.50078 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.525561 2 O -0.457730 3 O -0.452219 4 N -0.682826 5 C -0.232018 6 H 0.406656 7 H 0.302111 8 H 0.296713 9 H 0.192848 10 H 0.100904 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.525561 2 O -0.457730 3 O -0.045563 4 N -0.084002 5 C 0.061734 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 394.4592 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7809 Y= -5.5925 Z= 0.2985 Tot= 5.8768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.156556876 RMS 0.034699955 Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00796 0.01510 0.02105 0.04017 0.04878 Eigenvalues --- 0.05545 0.06856 0.09825 0.13150 0.16000 Eigenvalues --- 0.16000 0.16000 0.21975 0.25000 0.25000 Eigenvalues --- 0.34598 0.34628 0.36011 0.39071 0.43955 Eigenvalues --- 0.44170 0.76732 0.93541 0.946071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=3.839D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.060D-02. Angle between NR and scaled steps= 14.34 degrees. Angle between quadratic step and forces= 28.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06281396 RMS(Int)= 0.00219071 Iteration 2 RMS(Cart)= 0.00380518 RMS(Int)= 0.00027739 Iteration 3 RMS(Cart)= 0.00001402 RMS(Int)= 0.00027699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30879 0.00286 0.00000 0.00284 0.00284 2.31163 R2 2.31342 0.15656 0.00000 0.15718 0.15718 2.47061 R3 2.72835 0.05679 0.00000 0.12584 0.12584 2.85419 R4 1.66427 0.11777 0.00000 0.14225 0.14225 1.80652 R5 2.77364 0.00966 0.00000 0.02297 0.02297 2.79661 R6 1.92952 -0.00214 0.00000 -0.00425 -0.00425 1.92527 R7 1.93208 -0.00260 0.00000 -0.00519 -0.00519 1.92689 R8 2.06283 0.00197 0.00000 0.00484 0.00484 2.06767 R9 2.06333 0.01160 0.00000 0.02852 0.02852 2.09185 A1 2.04855 0.02212 0.00000 0.07123 0.07123 2.11978 A2 2.10919 -0.00064 0.00000 -0.00206 -0.00206 2.10713 A3 2.12544 -0.02148 0.00000 -0.06916 -0.06917 2.05628 A4 2.10292 -0.01455 0.00000 -0.06595 -0.06595 2.03697 A5 1.87534 0.00406 0.00000 0.01958 0.01933 1.89468 A6 1.87159 0.00773 0.00000 0.03620 0.03596 1.90755 A7 1.87060 -0.00419 0.00000 -0.01623 -0.01676 1.85384 A8 1.92618 0.00169 0.00000 0.00875 0.00838 1.93457 A9 1.91371 -0.00204 0.00000 -0.02149 -0.02175 1.89197 A10 1.94959 -0.00420 0.00000 -0.01510 -0.01606 1.93352 A11 1.90277 -0.00301 0.00000 -0.01922 -0.01913 1.88364 A12 1.88892 0.00915 0.00000 0.06072 0.06066 1.94958 A13 1.88152 -0.00157 0.00000 -0.01363 -0.01381 1.86771 D1 -3.13477 -0.00006 0.00000 -0.00105 -0.00111 -3.13588 D2 0.00387 0.00023 0.00000 0.00271 0.00277 0.00664 D3 -1.04788 0.00512 0.00000 0.04118 0.04101 -1.00687 D4 1.04840 0.00116 0.00000 0.00923 0.00904 1.05744 D5 3.13303 -0.00481 0.00000 -0.03153 -0.03123 3.10180 D6 2.09676 0.00479 0.00000 0.03717 0.03704 2.13380 D7 -2.09014 0.00083 0.00000 0.00522 0.00507 -2.08508 D8 -0.00552 -0.00514 0.00000 -0.03555 -0.03520 -0.04072 D9 -3.09174 -0.00223 0.00000 -0.02466 -0.02516 -3.11690 D10 1.08859 0.00114 0.00000 0.00860 0.00833 1.09693 D11 -0.95347 -0.00042 0.00000 0.00162 0.00194 -0.95153 D12 -1.08570 -0.00130 0.00000 -0.01609 -0.01630 -1.10200 D13 3.09464 0.00208 0.00000 0.01716 0.01719 3.11183 D14 1.05257 0.00052 0.00000 0.01018 0.01080 1.06337 Item Value Threshold Converged? Maximum Force 0.156557 0.002500 NO RMS Force 0.034700 0.001667 NO Maximum Displacement 0.129801 0.010000 NO RMS Displacement 0.062744 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.223265 0.000000 3 O 1.307389 2.207875 0.000000 4 N 2.462092 2.924050 3.458848 0.000000 5 C 1.510373 2.380293 2.415236 1.479900 0.000000 6 H 1.935627 3.040207 0.955969 3.592157 2.488961 7 H 3.336737 3.870687 4.263879 1.018808 2.046396 8 H 2.689503 3.218943 3.418497 1.019668 2.055979 9 H 2.126451 2.695534 3.110700 2.093803 1.094165 10 H 2.166348 3.277714 2.516543 2.151058 1.106961 6 7 8 9 10 6 H 0.000000 7 H 4.233923 0.000000 8 H 3.494771 1.630320 0.000000 9 H 3.231053 2.383766 2.941225 0.000000 10 H 2.155969 2.395197 2.444970 1.769544 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594973 0.115519 0.080963 2 8 0 -0.818682 1.317337 0.036645 3 8 0 -1.509341 -0.761019 -0.242886 4 7 0 1.828843 0.138144 -0.350897 5 6 0 0.756216 -0.402574 0.513509 6 1 0 -1.262978 -1.682487 -0.179028 7 1 0 2.719235 -0.250720 -0.044375 8 1 0 1.688859 -0.189407 -1.306322 9 1 0 0.944939 -0.063267 1.536471 10 1 0 0.764773 -1.509337 0.532625 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2202073 3.9308826 3.1063622 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.2592557672 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.398470059 A.U. after 13 cycles Convg = 0.3591D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038002886 RMS 0.008908204 Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00796 0.01509 0.02144 0.04017 0.04594 Eigenvalues --- 0.05407 0.06859 0.09909 0.13221 0.15363 Eigenvalues --- 0.16000 0.16073 0.21958 0.24635 0.26128 Eigenvalues --- 0.34627 0.34634 0.35952 0.38932 0.43955 Eigenvalues --- 0.44169 0.72725 0.84287 0.997531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.24638 -0.24638 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04153908 RMS(Int)= 0.00211434 Iteration 2 RMS(Cart)= 0.00220884 RMS(Int)= 0.00021282 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00021274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021274 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31163 -0.02424 0.00070 -0.03246 -0.03176 2.27988 R2 2.47061 0.03800 0.03873 0.02185 0.06058 2.53118 R3 2.85419 0.01281 0.03101 0.01502 0.04602 2.90022 R4 1.80652 0.01350 0.03505 -0.00462 0.03043 1.83695 R5 2.79661 -0.00676 0.00566 -0.02820 -0.02254 2.77406 R6 1.92527 -0.00042 -0.00105 -0.00034 -0.00139 1.92388 R7 1.92689 -0.00051 -0.00128 -0.00039 -0.00167 1.92523 R8 2.06767 0.00042 0.00119 0.00050 0.00170 2.06937 R9 2.09185 0.00100 0.00703 -0.00240 0.00462 2.09648 A1 2.11978 -0.00575 0.01755 -0.04481 -0.02727 2.09250 A2 2.10713 0.00943 -0.00051 0.04746 0.04694 2.15407 A3 2.05628 -0.00368 -0.01704 -0.00264 -0.01970 2.03658 A4 2.03697 -0.01555 -0.01625 -0.10396 -0.12021 1.91675 A5 1.89468 0.00018 0.00476 -0.00102 0.00364 1.89832 A6 1.90755 0.00118 0.00886 0.00239 0.01115 1.91870 A7 1.85384 -0.00010 -0.00413 0.00934 0.00500 1.85884 A8 1.93457 -0.00208 0.00207 -0.01364 -0.01206 1.92251 A9 1.89197 -0.00110 -0.00536 -0.02445 -0.03031 1.86166 A10 1.93352 -0.00086 -0.00396 0.00213 -0.00236 1.93116 A11 1.88364 -0.00015 -0.00471 -0.00667 -0.01190 1.87174 A12 1.94958 0.00465 0.01495 0.03999 0.05485 2.00443 A13 1.86771 -0.00056 -0.00340 0.00088 -0.00273 1.86498 D1 -3.13588 0.00008 -0.00027 0.00512 0.00468 -3.13120 D2 0.00664 -0.00004 0.00068 -0.00481 -0.00396 0.00269 D3 -1.00687 0.00233 0.01010 0.04803 0.05781 -0.94906 D4 1.05744 0.00027 0.00223 0.01702 0.01928 1.07672 D5 3.10180 -0.00155 -0.00769 0.00471 -0.00285 3.09894 D6 2.13380 0.00244 0.00913 0.05783 0.06674 2.20054 D7 -2.08508 0.00037 0.00125 0.02682 0.02821 -2.05687 D8 -0.04072 -0.00145 -0.00867 0.01451 0.00607 -0.03465 D9 -3.11690 -0.00159 -0.00620 -0.05202 -0.05841 3.10788 D10 1.09693 0.00103 0.00205 -0.01040 -0.00850 1.08843 D11 -0.95153 -0.00085 0.00048 -0.03017 -0.02953 -0.98106 D12 -1.10200 -0.00098 -0.00402 -0.04020 -0.04429 -1.14629 D13 3.11183 0.00164 0.00424 0.00142 0.00562 3.11745 D14 1.06337 -0.00024 0.00266 -0.01835 -0.01541 1.04796 Item Value Threshold Converged? Maximum Force 0.038003 0.002500 NO RMS Force 0.008908 0.001667 NO Maximum Displacement 0.107613 0.010000 NO RMS Displacement 0.041984 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206458 0.000000 3 O 1.339445 2.204618 0.000000 4 N 2.462240 2.934835 3.500617 0.000000 5 C 1.534728 2.418781 2.448677 1.467970 0.000000 6 H 1.903174 2.999598 0.972071 3.535861 2.402180 7 H 3.344114 3.880861 4.315915 1.018075 2.037883 8 H 2.711253 3.233460 3.493420 1.018785 2.052465 9 H 2.125670 2.725618 3.116078 2.075358 1.095062 10 H 2.187908 3.300125 2.532768 2.180433 1.109408 6 7 8 9 10 6 H 0.000000 7 H 4.186950 0.000000 8 H 3.490077 1.632079 0.000000 9 H 3.122640 2.362721 2.931383 0.000000 10 H 2.049973 2.445046 2.484524 1.770445 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588751 0.129344 0.080285 2 8 0 -0.833322 1.310530 0.057363 3 8 0 -1.539326 -0.755643 -0.247309 4 7 0 1.838239 0.160276 -0.333703 5 6 0 0.777333 -0.443366 0.481792 6 1 0 -1.189167 -1.659176 -0.170245 7 1 0 2.736341 -0.209723 -0.028761 8 1 0 1.727146 -0.116032 -1.307991 9 1 0 0.952654 -0.139476 1.519132 10 1 0 0.755041 -1.552496 0.470897 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2937124 3.8688628 3.0533596 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.5114519503 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.402810974 A.U. after 12 cycles Convg = 0.7985D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018184823 RMS 0.003353411 Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.15D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00789 0.01471 0.02103 0.04017 0.04451 Eigenvalues --- 0.05368 0.06948 0.09680 0.13274 0.15705 Eigenvalues --- 0.16008 0.16942 0.21908 0.23634 0.27615 Eigenvalues --- 0.33911 0.34663 0.34703 0.39024 0.43956 Eigenvalues --- 0.44171 0.61772 0.83153 1.004431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.00692 0.08846 -0.09539 Cosine: 0.947 > 0.840 Length: 0.857 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02309743 RMS(Int)= 0.00025959 Iteration 2 RMS(Cart)= 0.00031528 RMS(Int)= 0.00008353 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27988 -0.00398 0.00005 -0.00823 -0.00818 2.27169 R2 2.53118 0.01818 0.01541 0.01241 0.02782 2.55900 R3 2.90022 0.00125 0.01232 -0.00329 0.00904 2.90925 R4 1.83695 -0.00056 0.01378 -0.00998 0.00380 1.84074 R5 2.77406 -0.00370 0.00203 -0.01508 -0.01305 2.76101 R6 1.92388 0.00007 -0.00042 0.00038 -0.00003 1.92385 R7 1.92523 0.00005 -0.00051 0.00040 -0.00011 1.92511 R8 2.06937 0.00060 0.00047 0.00146 0.00193 2.07130 R9 2.09648 -0.00081 0.00275 -0.00452 -0.00177 2.09471 A1 2.09250 0.00368 0.00661 0.00422 0.01083 2.10333 A2 2.15407 -0.00036 0.00013 0.00442 0.00454 2.15862 A3 2.03658 -0.00333 -0.00673 -0.00862 -0.01535 2.02123 A4 1.91675 0.00303 -0.00712 0.01154 0.00442 1.92117 A5 1.89832 0.00140 0.00187 0.01022 0.01196 1.91028 A6 1.91870 0.00093 0.00351 0.00630 0.00968 1.92839 A7 1.85884 -0.00047 -0.00156 0.00619 0.00438 1.86322 A8 1.92251 0.00037 0.00072 -0.00057 0.00004 1.92254 A9 1.86166 -0.00069 -0.00228 -0.00534 -0.00772 1.85394 A10 1.93116 -0.00026 -0.00155 -0.00232 -0.00408 1.92708 A11 1.87174 0.00075 -0.00191 0.00939 0.00745 1.87919 A12 2.00443 -0.00007 0.00617 -0.00088 0.00526 2.00969 A13 1.86498 -0.00014 -0.00134 -0.00024 -0.00168 1.86330 D1 -3.13120 -0.00018 -0.00007 -0.00493 -0.00499 -3.13619 D2 0.00269 -0.00007 0.00024 -0.00141 -0.00118 0.00151 D3 -0.94906 0.00034 0.00431 0.03352 0.03779 -0.91128 D4 1.07672 0.00103 0.00100 0.04136 0.04232 1.11904 D5 3.09894 0.00034 -0.00300 0.03687 0.03396 3.13291 D6 2.20054 0.00021 0.00399 0.02987 0.03381 2.23435 D7 -2.05687 0.00090 0.00068 0.03771 0.03835 -2.01852 D8 -0.03465 0.00022 -0.00332 0.03322 0.02999 -0.00465 D9 3.10788 -0.00061 -0.00280 -0.03460 -0.03755 3.07033 D10 1.08843 -0.00040 0.00074 -0.03320 -0.03255 1.05588 D11 -0.98106 -0.00071 -0.00002 -0.03891 -0.03891 -1.01997 D12 -1.14629 0.00014 -0.00186 -0.01781 -0.01967 -1.16596 D13 3.11745 0.00036 0.00168 -0.01641 -0.01468 3.10278 D14 1.04796 0.00005 0.00092 -0.02211 -0.02103 1.02693 Item Value Threshold Converged? Maximum Force 0.018185 0.002500 NO RMS Force 0.003353 0.001667 NO Maximum Displacement 0.061646 0.010000 NO RMS Displacement 0.023112 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.202128 0.000000 3 O 1.354166 2.220786 0.000000 4 N 2.460644 2.922701 3.515266 0.000000 5 C 1.539511 2.422355 2.453381 1.461066 0.000000 6 H 1.920454 3.014868 0.974080 3.553238 2.405334 7 H 3.348012 3.867428 4.338537 1.018056 2.040047 8 H 2.725133 3.228757 3.531260 1.018727 2.052917 9 H 2.124697 2.738817 3.104071 2.075642 1.096083 10 H 2.188434 3.298607 2.522140 2.177119 1.108470 6 7 8 9 10 6 H 0.000000 7 H 4.216516 0.000000 8 H 3.533561 1.634681 0.000000 9 H 3.101798 2.360827 2.935483 0.000000 10 H 2.037264 2.465361 2.482854 1.769399 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587774 0.140788 0.079914 2 8 0 -0.811680 1.321742 0.061890 3 8 0 -1.556997 -0.747778 -0.243854 4 7 0 1.839839 0.153632 -0.321707 5 6 0 0.774632 -0.464072 0.464734 6 1 0 -1.214017 -1.656815 -0.174230 7 1 0 2.741128 -0.204398 -0.011979 8 1 0 1.747196 -0.095340 -1.305188 9 1 0 0.941028 -0.200168 1.515479 10 1 0 0.734067 -1.570713 0.415685 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2621279 3.8676674 3.0348868 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.2259427176 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.403443188 A.U. after 11 cycles Convg = 0.9720D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006504678 RMS 0.001273701 Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.22D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00713 0.01141 0.02124 0.04010 0.04249 Eigenvalues --- 0.05369 0.06954 0.09875 0.13267 0.15743 Eigenvalues --- 0.16023 0.17137 0.21978 0.24190 0.28765 Eigenvalues --- 0.33703 0.34649 0.34695 0.39077 0.43959 Eigenvalues --- 0.44178 0.63442 0.79448 0.993491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.63948 -0.57400 -0.07498 0.00950 Cosine: 0.976 > 0.710 Length: 1.018 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04509226 RMS(Int)= 0.00075721 Iteration 2 RMS(Cart)= 0.00101950 RMS(Int)= 0.00007249 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00007249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27169 -0.00040 -0.00734 0.00170 -0.00564 2.26605 R2 2.55900 0.00650 0.02026 0.00554 0.02581 2.58481 R3 2.90925 -0.00009 0.00760 -0.00033 0.00726 2.91652 R4 1.84074 -0.00292 0.00307 -0.00400 -0.00093 1.83981 R5 2.76101 -0.00170 -0.01004 -0.00288 -0.01291 2.74810 R6 1.92385 -0.00038 -0.00007 -0.00145 -0.00152 1.92233 R7 1.92511 -0.00038 -0.00013 -0.00145 -0.00158 1.92353 R8 2.07130 0.00025 0.00130 0.00059 0.00189 2.07319 R9 2.09471 -0.00026 -0.00110 0.00003 -0.00107 2.09363 A1 2.10333 -0.00033 0.00446 -0.00515 -0.00075 2.10258 A2 2.15862 0.00040 0.00600 0.00171 0.00765 2.16627 A3 2.02123 -0.00007 -0.01045 0.00336 -0.00715 2.01408 A4 1.92117 0.00058 -0.00442 0.00113 -0.00329 1.91788 A5 1.91028 0.00064 0.00770 0.00526 0.01282 1.92310 A6 1.92839 0.00018 0.00658 0.00180 0.00824 1.93662 A7 1.86322 -0.00007 0.00329 0.00325 0.00625 1.86946 A8 1.92254 0.00060 -0.00085 0.00500 0.00414 1.92668 A9 1.85394 -0.00008 -0.00671 0.00322 -0.00352 1.85041 A10 1.92708 -0.00025 -0.00261 -0.00149 -0.00413 1.92296 A11 1.87919 -0.00002 0.00417 -0.00134 0.00278 1.88198 A12 2.00969 -0.00019 0.00638 -0.00209 0.00428 2.01398 A13 1.86330 -0.00008 -0.00113 -0.00314 -0.00434 1.85895 D1 -3.13619 0.00001 -0.00288 0.00713 0.00420 -3.13199 D2 0.00151 -0.00025 -0.00104 -0.01435 -0.01534 -0.01384 D3 -0.91128 0.00035 0.02756 0.03446 0.06199 -0.84929 D4 1.11904 0.00059 0.02824 0.03719 0.06541 1.18445 D5 3.13291 0.00033 0.02183 0.03452 0.05636 -3.09392 D6 2.23435 0.00062 0.02564 0.05672 0.08236 2.31671 D7 -2.01852 0.00086 0.02632 0.05945 0.08578 -1.93273 D8 -0.00465 0.00060 0.01991 0.05678 0.07673 0.07208 D9 3.07033 -0.00027 -0.02760 -0.02087 -0.04854 3.02178 D10 1.05588 -0.00049 -0.02145 -0.02659 -0.04810 1.00777 D11 -1.01997 -0.00026 -0.02683 -0.02034 -0.04726 -1.06723 D12 -1.16596 0.00013 -0.01532 -0.01268 -0.02792 -1.19388 D13 3.10278 -0.00009 -0.00918 -0.01839 -0.02748 3.07529 D14 1.02693 0.00014 -0.01456 -0.01215 -0.02664 1.00029 Item Value Threshold Converged? Maximum Force 0.006505 0.002500 NO RMS Force 0.001274 0.001667 YES Maximum Displacement 0.131561 0.010000 NO RMS Displacement 0.045102 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199143 0.000000 3 O 1.367823 2.229866 0.000000 4 N 2.461855 2.910106 3.552902 0.000000 5 C 1.543354 2.428167 2.462468 1.454233 0.000000 6 H 1.929972 3.020148 0.973588 3.594899 2.409035 7 H 3.352100 3.851736 4.380640 1.017253 2.042180 8 H 2.745042 3.222242 3.610319 1.017891 2.051811 9 H 2.126061 2.766331 3.078946 2.072526 1.097085 10 H 2.188369 3.298405 2.521100 2.173478 1.107903 6 7 8 9 10 6 H 0.000000 7 H 4.268756 0.000000 8 H 3.622566 1.637151 0.000000 9 H 3.057194 2.349984 2.935341 0.000000 10 H 2.033513 2.488167 2.477406 1.766883 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583146 0.149017 0.070603 2 8 0 -0.782650 1.331441 0.074243 3 8 0 -1.591599 -0.723592 -0.233559 4 7 0 1.851505 0.150734 -0.294367 5 6 0 0.770259 -0.501631 0.426826 6 1 0 -1.264174 -1.639028 -0.182158 7 1 0 2.750185 -0.202377 0.025776 8 1 0 1.792120 -0.042103 -1.292059 9 1 0 0.921963 -0.317968 1.497736 10 1 0 0.710681 -1.600778 0.301227 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3477194 3.8426359 2.9969304 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.8982973765 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.403794176 A.U. after 12 cycles Convg = 0.8164D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002843284 RMS 0.000849793 Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 2.05D-01 DXMaxT set to 6.16D-01 Eigenvalues --- 0.00383 0.00896 0.02255 0.03988 0.04188 Eigenvalues --- 0.05315 0.06894 0.09906 0.13306 0.15976 Eigenvalues --- 0.16066 0.16725 0.21841 0.24375 0.29426 Eigenvalues --- 0.34596 0.34653 0.36430 0.40301 0.43952 Eigenvalues --- 0.44160 0.77003 0.90108 0.987521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.831 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.61290 -0.61290 Cosine: 0.977 > 0.970 Length: 1.023 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06891311 RMS(Int)= 0.00163444 Iteration 2 RMS(Cart)= 0.00239283 RMS(Int)= 0.00006749 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00006746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006746 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26605 0.00204 -0.00346 -0.00017 -0.00363 2.26242 R2 2.58481 -0.00284 0.01582 0.00655 0.02236 2.60717 R3 2.91652 -0.00187 0.00445 -0.00256 0.00189 2.91841 R4 1.83981 -0.00243 -0.00057 -0.00250 -0.00307 1.83674 R5 2.74810 0.00032 -0.00791 -0.00350 -0.01141 2.73669 R6 1.92233 -0.00028 -0.00093 -0.00097 -0.00190 1.92043 R7 1.92353 -0.00020 -0.00097 -0.00075 -0.00172 1.92181 R8 2.07319 -0.00003 0.00116 0.00061 0.00177 2.07496 R9 2.09363 0.00018 -0.00066 0.00033 -0.00033 2.09330 A1 2.10258 -0.00054 -0.00046 0.00106 0.00055 2.10313 A2 2.16627 0.00031 0.00469 0.00410 0.00873 2.17500 A3 2.01408 0.00024 -0.00438 -0.00466 -0.00910 2.00498 A4 1.91788 0.00008 -0.00202 0.00012 -0.00190 1.91599 A5 1.92310 -0.00024 0.00786 0.00266 0.01037 1.93347 A6 1.93662 -0.00006 0.00505 0.00377 0.00868 1.94530 A7 1.86946 0.00019 0.00383 0.00386 0.00742 1.87688 A8 1.92668 0.00056 0.00254 0.00383 0.00636 1.93305 A9 1.85041 -0.00010 -0.00216 -0.00346 -0.00564 1.84477 A10 1.92296 -0.00023 -0.00253 -0.00333 -0.00589 1.91707 A11 1.88198 -0.00010 0.00171 0.00202 0.00374 1.88571 A12 2.01398 -0.00022 0.00262 0.00154 0.00417 2.01815 A13 1.85895 0.00008 -0.00266 -0.00112 -0.00383 1.85512 D1 -3.13199 -0.00042 0.00258 -0.02175 -0.01918 3.13202 D2 -0.01384 -0.00009 -0.00940 0.00131 -0.00809 -0.02192 D3 -0.84929 0.00079 0.03799 0.09027 0.12826 -0.72103 D4 1.18445 0.00090 0.04009 0.09266 0.13272 1.31718 D5 -3.09392 0.00083 0.03454 0.08787 0.12244 -2.97148 D6 2.31671 0.00046 0.05048 0.06631 0.11679 2.43350 D7 -1.93273 0.00057 0.05258 0.06870 0.12125 -1.81148 D8 0.07208 0.00051 0.04703 0.06391 0.11097 0.18305 D9 3.02178 -0.00003 -0.02975 -0.02342 -0.05325 2.96853 D10 1.00777 -0.00015 -0.02948 -0.02248 -0.05204 0.95573 D11 -1.06723 -0.00004 -0.02897 -0.02347 -0.05250 -1.11973 D12 -1.19388 0.00003 -0.01711 -0.01458 -0.03163 -1.22551 D13 3.07529 -0.00010 -0.01685 -0.01364 -0.03042 3.04487 D14 1.00029 0.00001 -0.01633 -0.01463 -0.03088 0.96941 Item Value Threshold Converged? Maximum Force 0.002843 0.002500 NO RMS Force 0.000850 0.001667 YES Maximum Displacement 0.199124 0.010000 NO RMS Displacement 0.068822 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197222 0.000000 3 O 1.379657 2.239081 0.000000 4 N 2.463222 2.880163 3.596428 0.000000 5 C 1.544357 2.432935 2.465992 1.448194 0.000000 6 H 1.937956 3.025275 0.971962 3.648562 2.407985 7 H 3.352968 3.822788 4.421560 1.016248 2.043108 8 H 2.767883 3.183792 3.709535 1.016980 2.051595 9 H 2.123269 2.814940 3.029842 2.070742 1.098019 10 H 2.184791 3.292789 2.518130 2.170765 1.107729 6 7 8 9 10 6 H 0.000000 7 H 4.324031 0.000000 8 H 3.744136 1.640080 0.000000 9 H 2.978575 2.337835 2.935962 0.000000 10 H 2.032556 2.511463 2.472018 1.764960 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578624 0.156685 0.068368 2 8 0 -0.734930 1.343530 0.085869 3 8 0 -1.634500 -0.684542 -0.216094 4 7 0 1.864000 0.148335 -0.249411 5 6 0 0.758502 -0.556633 0.365539 6 1 0 -1.333326 -1.608465 -0.196859 7 1 0 2.752984 -0.221101 0.076143 8 1 0 1.846459 0.056699 -1.262103 9 1 0 0.886585 -0.505897 1.454881 10 1 0 0.675464 -1.631795 0.112173 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4857006 3.8303747 2.9577858 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.6985754684 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.404157702 A.U. after 13 cycles Convg = 0.5442D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010227139 RMS 0.001913165 Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 3.20D-01 DXMaxT set to 8.71D-01 Eigenvalues --- 0.00099 0.00883 0.02757 0.04026 0.04124 Eigenvalues --- 0.05307 0.06854 0.10125 0.13395 0.15998 Eigenvalues --- 0.16184 0.16696 0.21937 0.24593 0.29435 Eigenvalues --- 0.34613 0.34656 0.37204 0.40273 0.43982 Eigenvalues --- 0.44216 0.77273 0.98545 1.500121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.687 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.33342 -1.33342 Cosine: 0.985 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.871) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.11593875 RMS(Int)= 0.05919648 Iteration 2 RMS(Cart)= 0.08387584 RMS(Int)= 0.00259373 Iteration 3 RMS(Cart)= 0.00350458 RMS(Int)= 0.00028221 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00028220 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26242 0.00300 -0.00386 -0.00399 -0.00786 2.25456 R2 2.60717 -0.01023 0.02381 0.02517 0.04898 2.65615 R3 2.91841 -0.00238 0.00202 0.00048 0.00249 2.92090 R4 1.83674 -0.00082 -0.00327 -0.00295 -0.00622 1.83052 R5 2.73669 0.00158 -0.01215 -0.01423 -0.02638 2.71031 R6 1.92043 -0.00004 -0.00202 -0.00210 -0.00412 1.91631 R7 1.92181 -0.00004 -0.00183 -0.00212 -0.00396 1.91786 R8 2.07496 -0.00008 0.00188 0.00297 0.00485 2.07981 R9 2.09330 0.00034 -0.00035 -0.00054 -0.00089 2.09242 A1 2.10313 -0.00117 0.00058 0.00032 0.00049 2.10362 A2 2.17500 0.00036 0.00930 0.01184 0.02071 2.19572 A3 2.00498 0.00080 -0.00968 -0.01288 -0.02299 1.98199 A4 1.91599 -0.00046 -0.00202 -0.00028 -0.00229 1.91369 A5 1.93347 -0.00075 0.01104 0.01225 0.02271 1.95618 A6 1.94530 -0.00043 0.00924 0.00946 0.01813 1.96343 A7 1.87688 0.00041 0.00790 0.01008 0.01697 1.89385 A8 1.93305 0.00017 0.00677 0.00799 0.01474 1.94778 A9 1.84477 0.00056 -0.00601 0.00108 -0.00508 1.83969 A10 1.91707 -0.00026 -0.00627 -0.01141 -0.01778 1.89929 A11 1.88571 -0.00042 0.00398 0.00361 0.00758 1.89330 A12 2.01815 -0.00008 0.00444 0.00420 0.00871 2.02685 A13 1.85512 0.00008 -0.00408 -0.00594 -0.01019 1.84494 D1 3.13202 0.00018 -0.02041 0.01383 -0.00684 3.12519 D2 -0.02192 -0.00047 -0.00861 -0.04784 -0.05619 -0.07812 D3 -0.72103 0.00043 0.13652 0.17658 0.31300 -0.40803 D4 1.31718 0.00034 0.14127 0.18551 0.32662 1.64379 D5 -2.97148 0.00060 0.13033 0.17379 0.30416 -2.66732 D6 2.43350 0.00112 0.12431 0.24126 0.36561 2.79911 D7 -1.81148 0.00103 0.12906 0.25018 0.37923 -1.43225 D8 0.18305 0.00129 0.11812 0.23846 0.35677 0.53982 D9 2.96853 0.00050 -0.05668 -0.04975 -0.10668 2.86185 D10 0.95573 -0.00002 -0.05540 -0.05742 -0.11312 0.84261 D11 -1.11973 0.00023 -0.05588 -0.05512 -0.11122 -1.23095 D12 -1.22551 0.00023 -0.03367 -0.02259 -0.05599 -1.28150 D13 3.04487 -0.00029 -0.03238 -0.03026 -0.06243 2.98244 D14 0.96941 -0.00003 -0.03287 -0.02796 -0.06053 0.90888 Item Value Threshold Converged? Maximum Force 0.010227 0.002500 NO RMS Force 0.001913 0.001667 NO Maximum Displacement 0.562742 0.010000 NO RMS Displacement 0.196319 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.193064 0.000000 3 O 1.405576 2.258919 0.000000 4 N 2.465420 2.833315 3.690617 0.000000 5 C 1.545676 2.443402 2.470129 1.434237 0.000000 6 H 1.956912 3.037454 0.968668 3.762489 2.404291 7 H 3.351097 3.782740 4.489018 1.014069 2.044223 8 H 2.809847 3.093674 3.956817 1.014887 2.049614 9 H 2.122328 2.939947 2.857911 2.066133 1.100586 10 H 2.172424 3.256301 2.552764 2.163763 1.107260 6 7 8 9 10 6 H 0.000000 7 H 4.414125 0.000000 8 H 4.046218 1.646750 0.000000 9 H 2.718630 2.313236 2.935387 0.000000 10 H 2.103796 2.559824 2.461434 1.759866 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565385 0.175672 0.024905 2 8 0 -0.647580 1.364487 0.082898 3 8 0 -1.718787 -0.613227 -0.126576 4 7 0 1.895931 0.131216 -0.110152 5 6 0 0.730896 -0.650180 0.188424 6 1 0 -1.470283 -1.548467 -0.170058 7 1 0 2.744718 -0.302217 0.236305 8 1 0 2.004319 0.302379 -1.104611 9 1 0 0.764432 -0.934355 1.251161 10 1 0 0.623163 -1.598875 -0.372287 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8482991 3.7984550 2.8651249 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.2762822012 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.404691762 A.U. after 14 cycles Convg = 0.6207D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024038919 RMS 0.004425926 Step number 7 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.47D-01 RLast= 8.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00885 0.03521 0.03787 0.04047 Eigenvalues --- 0.05231 0.06769 0.10306 0.13473 0.15997 Eigenvalues --- 0.16163 0.16687 0.21933 0.24585 0.29451 Eigenvalues --- 0.34629 0.34667 0.37805 0.40378 0.43994 Eigenvalues --- 0.44246 0.77350 0.98521 1.582081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81501 0.18499 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.06073859 RMS(Int)= 0.00148929 Iteration 2 RMS(Cart)= 0.00190546 RMS(Int)= 0.00008556 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00008554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25456 0.00542 0.00145 -0.00078 0.00067 2.25523 R2 2.65615 -0.02404 -0.00906 0.00987 0.00081 2.65696 R3 2.92090 -0.00466 -0.00046 -0.00569 -0.00615 2.91475 R4 1.83052 0.00287 0.00115 -0.00145 -0.00030 1.83021 R5 2.71031 0.00635 0.00488 -0.00248 0.00240 2.71272 R6 1.91631 0.00048 0.00076 -0.00100 -0.00024 1.91607 R7 1.91786 0.00044 0.00073 -0.00106 -0.00033 1.91753 R8 2.07981 -0.00094 -0.00090 0.00058 -0.00032 2.07949 R9 2.09242 0.00106 0.00016 0.00068 0.00084 2.09326 A1 2.10362 -0.00193 -0.00009 -0.00028 -0.00060 2.10302 A2 2.19572 0.00117 -0.00383 0.01202 0.00796 2.20367 A3 1.98199 0.00084 0.00425 -0.00970 -0.00567 1.97632 A4 1.91369 -0.00174 0.00042 -0.00142 -0.00099 1.91270 A5 1.95618 -0.00164 -0.00420 0.00526 0.00115 1.95733 A6 1.96343 -0.00078 -0.00335 0.00455 0.00128 1.96471 A7 1.89385 0.00065 -0.00314 0.00483 0.00184 1.89569 A8 1.94778 0.00028 -0.00273 0.00764 0.00490 1.95269 A9 1.83969 0.00059 0.00094 0.00114 0.00207 1.84176 A10 1.89929 -0.00081 0.00329 -0.01445 -0.01115 1.88814 A11 1.89330 -0.00039 -0.00140 0.00572 0.00430 1.89760 A12 2.02685 0.00004 -0.00161 0.00190 0.00028 2.02713 A13 1.84494 0.00037 0.00188 -0.00218 -0.00028 1.84466 D1 3.12519 -0.00092 0.00126 -0.03318 -0.03177 3.09342 D2 -0.07812 0.00054 0.01039 0.00112 0.01137 -0.06675 D3 -0.40803 0.00138 -0.05790 0.19234 0.13449 -0.27354 D4 1.64379 0.00140 -0.06042 0.20380 0.14344 1.78723 D5 -2.66732 0.00175 -0.05627 0.19543 0.13920 -2.52812 D6 2.79911 -0.00004 -0.06763 0.15647 0.08879 2.88790 D7 -1.43225 -0.00002 -0.07015 0.16793 0.09774 -1.33451 D8 0.53982 0.00034 -0.06600 0.15957 0.09350 0.63332 D9 2.86185 0.00140 0.01973 -0.00833 0.01145 2.87330 D10 0.84261 0.00076 0.02093 -0.01743 0.00353 0.84614 D11 -1.23095 0.00054 0.02057 -0.02011 0.00049 -1.23046 D12 -1.28150 0.00044 0.01036 0.00536 0.01569 -1.26581 D13 2.98244 -0.00019 0.01155 -0.00374 0.00777 2.99021 D14 0.90888 -0.00041 0.01120 -0.00642 0.00473 0.91361 Item Value Threshold Converged? Maximum Force 0.024039 0.002500 NO RMS Force 0.004426 0.001667 NO Maximum Displacement 0.166667 0.010000 NO RMS Displacement 0.060738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.193418 0.000000 3 O 1.406005 2.259215 0.000000 4 N 2.467805 2.824649 3.701803 0.000000 5 C 1.542419 2.445566 2.463123 1.435508 0.000000 6 H 1.956522 3.036929 0.968508 3.777034 2.394281 7 H 3.353681 3.789696 4.489456 1.013942 2.046012 8 H 2.807156 3.034092 3.993917 1.014712 2.051449 9 H 2.120987 2.992382 2.805693 2.070216 1.100416 10 H 2.161562 3.227714 2.559641 2.165433 1.107705 6 7 8 9 10 6 H 0.000000 7 H 4.411150 0.000000 8 H 4.105764 1.647592 0.000000 9 H 2.630443 2.320291 2.939286 0.000000 10 H 2.129833 2.562088 2.465502 1.759902 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563991 0.177180 0.030773 2 8 0 -0.632468 1.367965 0.070636 3 8 0 -1.727994 -0.600411 -0.100746 4 7 0 1.901424 0.127215 -0.065650 5 6 0 0.722730 -0.666691 0.137026 6 1 0 -1.487975 -1.536834 -0.159986 7 1 0 2.741233 -0.349632 0.243242 8 1 0 2.023340 0.403056 -1.034510 9 1 0 0.733571 -1.059080 1.165048 10 1 0 0.611133 -1.551378 -0.520155 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9137857 3.8062893 2.8537385 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.3225505158 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.405346188 A.U. after 12 cycles Convg = 0.5220D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023776702 RMS 0.004294806 Step number 8 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 2.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00624 0.03131 0.03881 0.04609 Eigenvalues --- 0.05386 0.06724 0.10640 0.13797 0.16016 Eigenvalues --- 0.16186 0.16681 0.22790 0.25462 0.29297 Eigenvalues --- 0.33357 0.34650 0.34780 0.38720 0.43966 Eigenvalues --- 0.44195 0.74546 0.78107 0.987971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.52293 -2.52293 Cosine: 0.923 > 0.500 Length: 1.109 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.12115780 RMS(Int)= 0.07838624 Iteration 2 RMS(Cart)= 0.08895950 RMS(Int)= 0.00839733 Iteration 3 RMS(Cart)= 0.00777414 RMS(Int)= 0.00079037 Iteration 4 RMS(Cart)= 0.00006348 RMS(Int)= 0.00078810 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25523 0.00486 0.00148 0.00674 0.00822 2.26346 R2 2.65696 -0.02378 0.00179 -0.02834 -0.02655 2.63041 R3 2.91475 -0.00402 -0.01361 -0.01823 -0.03185 2.88290 R4 1.83021 0.00316 -0.00067 0.00276 0.00209 1.83231 R5 2.71272 0.00463 0.00531 0.01188 0.01720 2.72992 R6 1.91607 0.00050 -0.00053 0.00177 0.00124 1.91731 R7 1.91753 0.00042 -0.00073 0.00135 0.00062 1.91815 R8 2.07949 -0.00073 -0.00071 -0.00299 -0.00370 2.07579 R9 2.09326 0.00088 0.00186 0.00198 0.00384 2.09710 A1 2.10302 -0.00172 -0.00133 0.00038 -0.00348 2.09954 A2 2.20367 0.00020 0.01760 -0.00293 0.01207 2.21574 A3 1.97632 0.00152 -0.01254 0.00278 -0.01232 1.96400 A4 1.91270 -0.00133 -0.00220 0.00934 0.00714 1.91984 A5 1.95733 -0.00190 0.00253 -0.01795 -0.01555 1.94178 A6 1.96471 -0.00109 0.00282 -0.01442 -0.01173 1.95298 A7 1.89569 0.00090 0.00406 -0.00429 -0.00048 1.89521 A8 1.95269 -0.00090 0.01085 -0.00882 0.00157 1.95426 A9 1.84176 0.00158 0.00459 0.02767 0.03212 1.87388 A10 1.88814 -0.00049 -0.02465 -0.01976 -0.04450 1.84364 A11 1.89760 -0.00068 0.00952 0.00124 0.01037 1.90797 A12 2.02713 0.00047 0.00061 -0.00200 -0.00188 2.02525 A13 1.84466 0.00021 -0.00061 0.00601 0.00578 1.85043 D1 3.09342 0.00030 -0.07026 0.00813 -0.06139 3.03203 D2 -0.06675 0.00011 0.02514 0.02116 0.04556 -0.02119 D3 -0.27354 0.00062 0.29743 0.12030 0.41796 0.14442 D4 1.78723 0.00028 0.31723 0.13382 0.45150 2.23873 D5 -2.52812 0.00105 0.30785 0.14508 0.45271 -2.07541 D6 2.88790 0.00084 0.19636 0.10633 0.30261 -3.09267 D7 -1.33451 0.00050 0.21617 0.11984 0.33615 -0.99836 D8 0.63332 0.00127 0.20679 0.13111 0.33736 0.97068 D9 2.87330 0.00172 0.02532 0.13760 0.16292 3.03622 D10 0.84614 0.00073 0.00780 0.10812 0.11582 0.96196 D11 -1.23046 0.00066 0.00109 0.10073 0.10173 -1.12873 D12 -1.26581 0.00065 0.03470 0.10750 0.14232 -1.12349 D13 2.99021 -0.00035 0.01718 0.07802 0.09522 3.08543 D14 0.91361 -0.00042 0.01047 0.07062 0.08113 0.99474 Item Value Threshold Converged? Maximum Force 0.023777 0.002500 NO RMS Force 0.004295 0.001667 NO Maximum Displacement 0.550957 0.010000 NO RMS Displacement 0.210293 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197771 0.000000 3 O 1.391953 2.248167 0.000000 4 N 2.462378 2.816968 3.693975 0.000000 5 C 1.525567 2.441101 2.427376 1.444609 0.000000 6 H 1.949578 3.031770 0.969616 3.783287 2.361322 7 H 3.352017 3.822262 4.455910 1.014596 2.044264 8 H 2.732545 2.794813 4.024542 1.015042 2.052056 9 H 2.129388 3.143424 2.643576 2.084090 1.098460 10 H 2.114543 3.085880 2.608281 2.173907 1.109736 6 7 8 9 10 6 H 0.000000 7 H 4.366217 0.000000 8 H 4.228933 1.648106 0.000000 9 H 2.343817 2.362562 2.948236 0.000000 10 H 2.287900 2.523815 2.489108 1.763813 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556673 0.174745 -0.035044 2 8 0 0.610779 1.371128 -0.015169 3 8 0 1.724454 -0.581711 0.004901 4 7 0 -1.904172 0.104097 -0.085609 5 6 0 -0.700556 -0.687512 0.021905 6 1 0 1.507016 -1.523535 0.081349 7 1 0 -2.727861 -0.485239 -0.145826 8 1 0 -2.014285 0.734508 0.702278 9 1 0 -0.652958 -1.392522 -0.819111 10 1 0 -0.601268 -1.300630 0.941548 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0174035 3.8715278 2.8620658 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.9968047591 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.407492109 A.U. after 15 cycles Convg = 0.4767D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015079905 RMS 0.003164895 Step number 9 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00413 0.03098 0.03958 0.04982 Eigenvalues --- 0.05531 0.06586 0.10680 0.13781 0.15911 Eigenvalues --- 0.16074 0.16690 0.22811 0.24637 0.29740 Eigenvalues --- 0.34590 0.34648 0.35979 0.38915 0.43962 Eigenvalues --- 0.44202 0.64090 0.77529 0.988081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.755 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.39732 -0.39732 Cosine: 0.755 > 0.500 Length: 1.326 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.09656602 RMS(Int)= 0.02290373 Iteration 2 RMS(Cart)= 0.02271768 RMS(Int)= 0.00103624 Iteration 3 RMS(Cart)= 0.00063094 RMS(Int)= 0.00076896 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00076896 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26346 0.00140 0.00327 0.01159 0.01485 2.27831 R2 2.63041 -0.01508 -0.01055 -0.06129 -0.07184 2.55857 R3 2.88290 0.00125 -0.01265 -0.01196 -0.02462 2.85829 R4 1.83231 0.00200 0.00083 0.00412 0.00496 1.83726 R5 2.72992 -0.00015 0.00683 0.02790 0.03473 2.76465 R6 1.91731 0.00067 0.00049 0.00530 0.00579 1.92310 R7 1.91815 0.00047 0.00025 0.00457 0.00482 1.92297 R8 2.07579 -0.00002 -0.00147 -0.00558 -0.00705 2.06874 R9 2.09710 0.00046 0.00152 0.00324 0.00476 2.10186 A1 2.09954 -0.00116 -0.00138 -0.00334 -0.00648 2.09305 A2 2.21574 -0.00507 0.00480 -0.03925 -0.03611 2.17964 A3 1.96400 0.00649 -0.00489 0.03964 0.03304 1.99705 A4 1.91984 -0.00083 0.00284 0.00869 0.01152 1.93136 A5 1.94178 -0.00100 -0.00618 -0.02719 -0.03451 1.90726 A6 1.95298 -0.00214 -0.00466 -0.03444 -0.04023 1.91274 A7 1.89521 0.00093 -0.00019 -0.01674 -0.01929 1.87592 A8 1.95426 -0.00306 0.00062 -0.02011 -0.01993 1.93433 A9 1.87388 0.00271 0.01276 0.02833 0.04114 1.91503 A10 1.84364 0.00107 -0.01768 0.00316 -0.01505 1.82859 A11 1.90797 -0.00091 0.00412 -0.00774 -0.00359 1.90438 A12 2.02525 0.00076 -0.00075 -0.01069 -0.01212 2.01313 A13 1.85043 -0.00018 0.00229 0.01219 0.01468 1.86512 D1 3.03203 0.00257 -0.02439 0.03118 0.00641 3.03844 D2 -0.02119 -0.00003 0.01810 0.06656 0.08504 0.06385 D3 0.14442 -0.00092 0.16607 -0.07516 0.09093 0.23536 D4 2.23873 -0.00210 0.17939 -0.07832 0.10092 2.33965 D5 -2.07541 -0.00063 0.17987 -0.05071 0.12866 -1.94675 D6 -3.09267 0.00220 0.12023 -0.11078 0.00989 -3.08277 D7 -0.99836 0.00102 0.13356 -0.11394 0.01988 -0.97848 D8 0.97068 0.00248 0.13404 -0.08633 0.04762 1.01831 D9 3.03622 0.00161 0.06473 0.23185 0.29582 -2.95114 D10 0.96196 0.00073 0.04602 0.21415 0.25949 1.22145 D11 -1.12873 0.00114 0.04042 0.21144 0.25134 -0.87739 D12 -1.12349 0.00059 0.05655 0.16665 0.22374 -0.89975 D13 3.08543 -0.00029 0.03783 0.14895 0.18741 -3.01035 D14 0.99474 0.00012 0.03223 0.14624 0.17926 1.17400 Item Value Threshold Converged? Maximum Force 0.015080 0.002500 NO RMS Force 0.003165 0.001667 NO Maximum Displacement 0.262753 0.010000 NO RMS Displacement 0.112341 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205631 0.000000 3 O 1.353938 2.217036 0.000000 4 N 2.449852 2.761968 3.671013 0.000000 5 C 1.512540 2.413955 2.411300 1.462989 0.000000 6 H 1.925415 3.015454 0.972239 3.799262 2.369986 7 H 3.323966 3.743414 4.429206 1.017660 2.039375 8 H 2.591768 2.524974 3.888363 1.017590 2.043093 9 H 2.145646 3.173318 2.669367 2.094657 1.094730 10 H 2.093493 3.015664 2.614409 2.184151 1.112257 6 7 8 9 10 6 H 0.000000 7 H 4.383087 0.000000 8 H 4.188953 1.641130 0.000000 9 H 2.351908 2.442736 2.938081 0.000000 10 H 2.362031 2.423800 2.526751 1.772565 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555283 0.150832 -0.056074 2 8 0 0.558952 1.354900 0.005196 3 8 0 1.722936 -0.531998 0.002889 4 7 0 -1.892968 0.089652 -0.120118 5 6 0 -0.681170 -0.715997 0.030926 6 1 0 1.558944 -1.489757 0.035342 7 1 0 -2.704356 -0.475601 0.120232 8 1 0 -1.864157 0.874030 0.527501 9 1 0 -0.655621 -1.476108 -0.756482 10 1 0 -0.583817 -1.252360 1.000438 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2413506 3.9508464 2.9203989 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.2672575952 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.408460956 A.U. after 13 cycles Convg = 0.3962D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007488917 RMS 0.002830606 Step number 10 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.52D-01 RLast= 6.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00496 0.03798 0.04377 0.05452 Eigenvalues --- 0.05854 0.06733 0.10262 0.13608 0.15636 Eigenvalues --- 0.16176 0.16739 0.22552 0.23720 0.29382 Eigenvalues --- 0.34630 0.34747 0.37895 0.40390 0.43917 Eigenvalues --- 0.44144 0.67401 0.77488 0.987201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.898 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.75175 0.24825 Cosine: 0.898 > 0.500 Length: 1.111 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.12921138 RMS(Int)= 0.07607064 Iteration 2 RMS(Cart)= 0.10505086 RMS(Int)= 0.00388026 Iteration 3 RMS(Cart)= 0.00560173 RMS(Int)= 0.00014399 Iteration 4 RMS(Cart)= 0.00000627 RMS(Int)= 0.00014386 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014386 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27831 -0.00193 -0.00331 0.00509 0.00178 2.28009 R2 2.55857 0.00727 0.01601 -0.01730 -0.00129 2.55728 R3 2.85829 0.00749 0.00548 -0.00889 -0.00341 2.85488 R4 1.83726 -0.00022 -0.00110 0.00127 0.00017 1.83744 R5 2.76465 -0.00682 -0.00774 0.00304 -0.00469 2.75995 R6 1.92310 -0.00011 -0.00129 0.00200 0.00071 1.92381 R7 1.92297 0.00002 -0.00107 0.00149 0.00042 1.92338 R8 2.06874 0.00240 0.00157 0.00078 0.00235 2.07109 R9 2.10186 -0.00158 -0.00106 0.00185 0.00079 2.10265 A1 2.09305 0.00111 0.00144 0.00066 0.00214 2.09519 A2 2.17964 -0.00320 0.00804 -0.01674 -0.00870 2.17094 A3 1.99705 0.00305 -0.00736 0.01893 0.01159 2.00863 A4 1.93136 -0.00010 -0.00257 0.00239 -0.00018 1.93119 A5 1.90726 0.00144 0.00769 -0.00260 0.00534 1.91261 A6 1.91274 -0.00178 0.00896 -0.02573 -0.01652 1.89623 A7 1.87592 0.00069 0.00430 0.00212 0.00695 1.88287 A8 1.93433 -0.00162 0.00444 -0.00540 -0.00097 1.93336 A9 1.91503 0.00085 -0.00917 0.02611 0.01692 1.93195 A10 1.82859 0.00140 0.00335 -0.02451 -0.02103 1.80756 A11 1.90438 -0.00031 0.00080 0.00314 0.00383 1.90821 A12 2.01313 0.00057 0.00270 0.00068 0.00339 2.01653 A13 1.86512 -0.00076 -0.00327 0.00131 -0.00189 1.86323 D1 3.03844 0.00432 -0.00143 0.04080 0.03961 3.07805 D2 0.06385 -0.00124 -0.01895 0.02488 0.00569 0.06954 D3 0.23536 -0.00200 -0.02026 0.37739 0.35718 0.59254 D4 2.33965 -0.00287 -0.02248 0.39492 0.37259 2.71224 D5 -1.94675 -0.00265 -0.02867 0.39566 0.36702 -1.57972 D6 -3.08277 0.00439 -0.00220 0.39640 0.39409 -2.68869 D7 -0.97848 0.00352 -0.00443 0.41393 0.40950 -0.56898 D8 1.01831 0.00374 -0.01061 0.41467 0.40393 1.42224 D9 -2.95114 -0.00025 -0.06591 0.21580 0.15008 -2.80106 D10 1.22145 -0.00008 -0.05781 0.18472 0.12706 1.34850 D11 -0.87739 0.00076 -0.05600 0.18020 0.12430 -0.75309 D12 -0.89975 0.00039 -0.04985 0.20193 0.15197 -0.74778 D13 -3.01035 0.00056 -0.04175 0.17084 0.12895 -2.88140 D14 1.17400 0.00140 -0.03994 0.16632 0.12619 1.30020 Item Value Threshold Converged? Maximum Force 0.007489 0.002500 NO RMS Force 0.002831 0.001667 NO Maximum Displacement 0.478686 0.010000 NO RMS Displacement 0.226970 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206572 0.000000 3 O 1.353254 2.218593 0.000000 4 N 2.445507 2.818740 3.626236 0.000000 5 C 1.510736 2.407703 2.418100 1.460505 0.000000 6 H 1.924767 3.017720 0.972329 3.729554 2.382456 7 H 3.306563 3.723095 4.421697 1.018034 2.041133 8 H 2.513586 2.427535 3.845483 1.017810 2.029665 9 H 2.157220 3.248472 2.558449 2.096196 1.095976 10 H 2.075796 2.863311 2.789421 2.184561 1.112675 6 7 8 9 10 6 H 0.000000 7 H 4.385555 0.000000 8 H 4.174122 1.645782 0.000000 9 H 2.139943 2.497484 2.923045 0.000000 10 H 2.677529 2.393270 2.559949 1.772657 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551778 0.147379 -0.001677 2 8 0 0.595799 1.350514 0.077976 3 8 0 1.695194 -0.565749 -0.125556 4 7 0 -1.876797 0.042419 -0.269087 5 6 0 -0.697504 -0.676304 0.206075 6 1 0 1.506633 -1.519606 -0.120600 7 1 0 -2.712596 -0.355380 0.154693 8 1 0 -1.807702 1.013455 0.027986 9 1 0 -0.620944 -1.635187 -0.319134 10 1 0 -0.681394 -0.904786 1.294920 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9922513 3.9551858 2.9551587 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.3369399203 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.409461297 A.U. after 14 cycles Convg = 0.9928D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008078069 RMS 0.002723554 Step number 11 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.92D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00245 0.00528 0.03385 0.03891 0.04436 Eigenvalues --- 0.05467 0.06609 0.10216 0.13820 0.15598 Eigenvalues --- 0.16122 0.16671 0.22754 0.24296 0.29240 Eigenvalues --- 0.33966 0.34676 0.34909 0.38822 0.43928 Eigenvalues --- 0.44178 0.65961 0.77516 0.987201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.768 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.79177 0.20823 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07770464 RMS(Int)= 0.00904570 Iteration 2 RMS(Cart)= 0.00836030 RMS(Int)= 0.00081692 Iteration 3 RMS(Cart)= 0.00007783 RMS(Int)= 0.00081317 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28009 -0.00137 -0.00037 -0.00274 -0.00311 2.27698 R2 2.55728 0.00524 0.00027 0.01401 0.01428 2.57156 R3 2.85488 0.00808 0.00071 0.03092 0.03163 2.88651 R4 1.83744 -0.00108 -0.00004 -0.00128 -0.00132 1.83612 R5 2.75995 -0.00406 0.00098 -0.01363 -0.01265 2.74730 R6 1.92381 -0.00085 -0.00015 -0.00201 -0.00216 1.92165 R7 1.92338 0.00092 -0.00009 0.00180 0.00171 1.92509 R8 2.07109 0.00146 -0.00049 0.00660 0.00611 2.07720 R9 2.10265 -0.00192 -0.00016 -0.00643 -0.00659 2.09606 A1 2.09519 0.00115 -0.00044 0.01040 0.00726 2.10245 A2 2.17094 -0.00609 0.00181 -0.01792 -0.01881 2.15213 A3 2.00863 0.00540 -0.00241 0.02507 0.01996 2.02860 A4 1.93119 -0.00046 0.00004 -0.01078 -0.01075 1.92044 A5 1.91261 0.00196 -0.00111 0.02178 0.02065 1.93326 A6 1.89623 -0.00178 0.00344 -0.00790 -0.00449 1.89174 A7 1.88287 -0.00022 -0.00145 0.00260 0.00111 1.88398 A8 1.93336 -0.00421 0.00020 -0.00854 -0.00843 1.92493 A9 1.93195 0.00118 -0.00352 -0.01656 -0.02009 1.91186 A10 1.80756 0.00348 0.00438 0.03427 0.03873 1.84628 A11 1.90821 0.00148 -0.00080 0.00407 0.00310 1.91131 A12 2.01653 -0.00083 -0.00071 -0.00614 -0.00691 2.00962 A13 1.86323 -0.00088 0.00039 -0.00714 -0.00660 1.85663 D1 3.07805 0.00307 -0.00825 0.10361 0.09621 -3.10892 D2 0.06954 -0.00006 -0.00119 -0.03278 -0.03482 0.03472 D3 0.59254 -0.00283 -0.07438 -0.14465 -0.21879 0.37374 D4 2.71224 -0.00300 -0.07759 -0.15645 -0.23362 2.47862 D5 -1.57972 -0.00168 -0.07643 -0.15398 -0.23023 -1.80995 D6 -2.68869 0.00112 -0.08206 0.00111 -0.08127 -2.76996 D7 -0.56898 0.00095 -0.08527 -0.01069 -0.09610 -0.66508 D8 1.42224 0.00227 -0.08411 -0.00822 -0.09271 1.32953 D9 -2.80106 -0.00012 -0.03125 -0.01129 -0.04254 -2.84360 D10 1.34850 0.00015 -0.02646 0.01233 -0.01412 1.33438 D11 -0.75309 0.00074 -0.02588 0.02276 -0.00316 -0.75624 D12 -0.74778 -0.00031 -0.03165 -0.00038 -0.03200 -0.77978 D13 -2.88140 -0.00003 -0.02685 0.02324 -0.00358 -2.88499 D14 1.30020 0.00055 -0.02628 0.03367 0.00738 1.30758 Item Value Threshold Converged? Maximum Force 0.008078 0.002500 NO RMS Force 0.002724 0.001667 NO Maximum Displacement 0.245024 0.010000 NO RMS Displacement 0.084531 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204926 0.000000 3 O 1.360810 2.228488 0.000000 4 N 2.446811 2.751469 3.658456 0.000000 5 C 1.527475 2.409647 2.454054 1.453809 0.000000 6 H 1.923992 3.019585 0.971631 3.776068 2.412823 7 H 3.325013 3.699276 4.464172 1.016892 2.048418 8 H 2.515929 2.386625 3.862162 1.018715 2.021325 9 H 2.159782 3.204492 2.608860 2.095044 1.099209 10 H 2.117830 2.977736 2.813313 2.171198 1.109186 6 7 8 9 10 6 H 0.000000 7 H 4.436125 0.000000 8 H 4.193649 1.646255 0.000000 9 H 2.219756 2.504977 2.921463 0.000000 10 H 2.648916 2.397383 2.546386 1.768074 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558786 0.145778 0.030886 2 8 0 0.540362 1.350487 0.044424 3 8 0 1.736583 -0.524843 -0.091038 4 7 0 -1.872797 0.056763 -0.226724 5 6 0 -0.698437 -0.713718 0.148507 6 1 0 1.573508 -1.482407 -0.114354 7 1 0 -2.721282 -0.393773 0.106680 8 1 0 -1.810153 0.973167 0.213797 9 1 0 -0.608118 -1.589340 -0.509816 10 1 0 -0.702032 -1.102505 1.187316 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1502690 3.9350071 2.9305923 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.0240779856 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.410234323 A.U. after 12 cycles Convg = 0.8276D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003478184 RMS 0.001156617 Step number 12 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.21D-01 RLast= 4.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00278 0.00470 0.03805 0.04177 0.04840 Eigenvalues --- 0.05572 0.06679 0.10206 0.13730 0.15649 Eigenvalues --- 0.16414 0.16640 0.21446 0.24695 0.29598 Eigenvalues --- 0.32983 0.34673 0.34798 0.39014 0.43932 Eigenvalues --- 0.44170 0.66341 0.77537 0.987681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.533 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.74483 0.25517 Cosine: 0.533 > 0.500 Length: 1.876 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04893310 RMS(Int)= 0.00196026 Iteration 2 RMS(Cart)= 0.00191355 RMS(Int)= 0.00014244 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00014242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27698 -0.00075 0.00079 0.00145 0.00224 2.27922 R2 2.57156 -0.00216 -0.00364 -0.01058 -0.01422 2.55734 R3 2.88651 -0.00081 -0.00807 0.00582 -0.00225 2.88426 R4 1.83612 0.00022 0.00034 0.00042 0.00075 1.83687 R5 2.74730 -0.00118 0.00323 -0.00222 0.00101 2.74831 R6 1.92165 -0.00021 0.00055 -0.00035 0.00020 1.92185 R7 1.92509 -0.00033 -0.00044 0.00102 0.00058 1.92568 R8 2.07720 0.00004 -0.00156 0.00182 0.00026 2.07747 R9 2.09606 0.00013 0.00168 -0.00194 -0.00025 2.09580 A1 2.10245 0.00057 -0.00185 0.00236 0.00089 2.10334 A2 2.15213 0.00097 0.00480 -0.01135 -0.00615 2.14598 A3 2.02860 -0.00154 -0.00509 0.00896 0.00425 2.03285 A4 1.92044 0.00050 0.00274 0.00040 0.00314 1.92358 A5 1.93326 -0.00180 -0.00527 -0.00608 -0.01138 1.92188 A6 1.89174 0.00113 0.00114 -0.00544 -0.00433 1.88742 A7 1.88398 0.00042 -0.00028 0.00075 0.00041 1.88438 A8 1.92493 -0.00348 0.00215 -0.02057 -0.01839 1.90654 A9 1.91186 0.00122 0.00513 0.00824 0.01337 1.92523 A10 1.84628 0.00096 -0.00988 0.01248 0.00253 1.84881 A11 1.91131 0.00083 -0.00079 0.00318 0.00249 1.91380 A12 2.00962 0.00129 0.00176 -0.00011 0.00164 2.01126 A13 1.85663 -0.00068 0.00168 -0.00180 -0.00019 1.85643 D1 -3.10892 -0.00107 -0.02455 0.02208 -0.00277 -3.11168 D2 0.03472 0.00142 0.00888 0.03297 0.04216 0.07688 D3 0.37374 0.00148 0.05583 -0.00116 0.05462 0.42837 D4 2.47862 0.00110 0.05961 -0.00493 0.05451 2.53313 D5 -1.80995 0.00138 0.05875 0.00331 0.06200 -1.74795 D6 -2.76996 -0.00109 0.02074 -0.01237 0.00851 -2.76145 D7 -0.66508 -0.00147 0.02452 -0.01614 0.00839 -0.65669 D8 1.32953 -0.00119 0.02366 -0.00790 0.01588 1.34541 D9 -2.84360 0.00045 0.01085 0.09206 0.10289 -2.74071 D10 1.33438 0.00060 0.00360 0.09279 0.09636 1.43074 D11 -0.75624 -0.00001 0.00081 0.09283 0.09364 -0.66261 D12 -0.77978 0.00060 0.00817 0.08612 0.09429 -0.68549 D13 -2.88499 0.00075 0.00091 0.08684 0.08776 -2.79722 D14 1.30758 0.00014 -0.00188 0.08689 0.08504 1.39261 Item Value Threshold Converged? Maximum Force 0.003478 0.002500 NO RMS Force 0.001157 0.001667 YES Maximum Displacement 0.138534 0.010000 NO RMS Displacement 0.049162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206111 0.000000 3 O 1.353285 2.223403 0.000000 4 N 2.430499 2.732287 3.639738 0.000000 5 C 1.526283 2.405631 2.449996 1.454341 0.000000 6 H 1.919694 3.017200 0.972031 3.763776 2.414177 7 H 3.293148 3.640807 4.444332 1.016997 2.041258 8 H 2.455031 2.296074 3.797421 1.019024 2.019005 9 H 2.168590 3.220759 2.618721 2.097404 1.099348 10 H 2.118646 2.953980 2.819825 2.172665 1.109052 6 7 8 9 10 6 H 0.000000 7 H 4.439483 0.000000 8 H 4.150848 1.646834 0.000000 9 H 2.221526 2.536402 2.912455 0.000000 10 H 2.679894 2.364801 2.576321 1.767949 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553763 0.141899 0.020433 2 8 0 0.524128 1.346979 0.060537 3 8 0 1.732375 -0.512947 -0.095458 4 7 0 -1.860921 0.048300 -0.240077 5 6 0 -0.695197 -0.724408 0.158817 6 1 0 1.580700 -1.472011 -0.140568 7 1 0 -2.699812 -0.340179 0.183749 8 1 0 -1.745015 0.999414 0.106850 9 1 0 -0.610725 -1.619467 -0.473876 10 1 0 -0.702112 -1.083058 1.208254 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1470410 3.9782206 2.9599338 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.5047056241 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.410556958 A.U. after 11 cycles Convg = 0.8419D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002278021 RMS 0.000662627 Step number 13 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00268 0.00396 0.03737 0.04309 0.04561 Eigenvalues --- 0.05641 0.06729 0.10158 0.13554 0.15608 Eigenvalues --- 0.16509 0.16742 0.23672 0.27449 0.29484 Eigenvalues --- 0.32572 0.34700 0.34914 0.39669 0.43962 Eigenvalues --- 0.44167 0.68338 0.77537 0.987101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.112 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05118 -0.08637 0.02578 -0.03745 0.04686 Cosine: 0.876 > 0.500 Length: 1.168 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01043225 RMS(Int)= 0.00011664 Iteration 2 RMS(Cart)= 0.00011897 RMS(Int)= 0.00003170 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27922 -0.00084 -0.00049 -0.00057 -0.00106 2.27816 R2 2.55734 0.00228 0.00215 -0.00042 0.00172 2.55906 R3 2.88426 0.00083 -0.00004 0.00336 0.00331 2.88757 R4 1.83687 -0.00019 -0.00015 -0.00009 -0.00024 1.83663 R5 2.74831 0.00029 -0.00109 0.00106 -0.00003 2.74828 R6 1.92185 -0.00015 -0.00019 -0.00038 -0.00057 1.92127 R7 1.92568 -0.00023 -0.00026 -0.00027 -0.00053 1.92515 R8 2.07747 0.00024 0.00011 0.00083 0.00094 2.07840 R9 2.09580 -0.00038 -0.00001 -0.00136 -0.00137 2.09443 A1 2.10334 0.00021 0.00007 0.00002 0.00001 2.10335 A2 2.14598 0.00111 0.00212 0.00155 0.00359 2.14957 A3 2.03285 -0.00134 -0.00214 -0.00167 -0.00389 2.02897 A4 1.92358 0.00009 0.00000 -0.00089 -0.00089 1.92269 A5 1.92188 0.00098 0.00026 0.00632 0.00662 1.92850 A6 1.88742 0.00007 0.00198 -0.00062 0.00140 1.88882 A7 1.88438 -0.00022 0.00082 0.00077 0.00168 1.88606 A8 1.90654 0.00143 0.00030 0.00382 0.00414 1.91068 A9 1.92523 -0.00095 -0.00070 -0.00401 -0.00472 1.92052 A10 1.84881 -0.00065 -0.00033 -0.00178 -0.00208 1.84673 A11 1.91380 0.00020 0.00015 0.00386 0.00400 1.91780 A12 2.01126 -0.00022 0.00086 -0.00076 0.00013 2.01138 A13 1.85643 0.00006 -0.00045 -0.00173 -0.00217 1.85426 D1 -3.11168 0.00009 -0.00420 0.01084 0.00663 -3.10505 D2 0.07688 0.00041 -0.00066 0.01332 0.01267 0.08955 D3 0.42837 0.00003 0.00287 -0.00897 -0.00611 0.42226 D4 2.53313 0.00059 0.00277 -0.00427 -0.00149 2.53164 D5 -1.74795 -0.00014 0.00179 -0.00919 -0.00741 -1.75536 D6 -2.76145 -0.00032 -0.00088 -0.01156 -0.01244 -2.77389 D7 -0.65669 0.00024 -0.00098 -0.00685 -0.00782 -0.66451 D8 1.34541 -0.00049 -0.00196 -0.01178 -0.01373 1.33168 D9 -2.74071 -0.00007 -0.00851 0.03217 0.02370 -2.71701 D10 1.43074 0.00008 -0.00793 0.03231 0.02441 1.45515 D11 -0.66261 0.00000 -0.00804 0.03218 0.02415 -0.63846 D12 -0.68549 0.00026 -0.00596 0.03629 0.03032 -0.65517 D13 -2.79722 0.00040 -0.00538 0.03643 0.03103 -2.76619 D14 1.39261 0.00033 -0.00550 0.03630 0.03077 1.42338 Item Value Threshold Converged? Maximum Force 0.002278 0.002500 YES RMS Force 0.000663 0.001667 YES Maximum Displacement 0.034876 0.010000 NO RMS Displacement 0.010435 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205549 0.000000 3 O 1.354198 2.223740 0.000000 4 N 2.435497 2.741398 3.644823 0.000000 5 C 1.528037 2.409049 2.449337 1.454326 0.000000 6 H 1.919832 3.016766 0.971905 3.764196 2.411092 7 H 3.296006 3.643215 4.448204 1.016693 2.045511 8 H 2.451485 2.295165 3.794583 1.018744 2.019764 9 H 2.167076 3.220455 2.614611 2.100635 1.099844 10 H 2.118042 2.957697 2.810458 2.172160 1.108326 6 7 8 9 10 6 H 0.000000 7 H 4.442686 0.000000 8 H 4.146116 1.647366 0.000000 9 H 2.213852 2.553566 2.911638 0.000000 10 H 2.669151 2.364436 2.588209 1.766324 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554237 0.143554 0.017733 2 8 0 0.528803 1.348105 0.059660 3 8 0 1.731996 -0.515944 -0.090882 4 7 0 -1.866169 0.047178 -0.235237 5 6 0 -0.696186 -0.724107 0.153765 6 1 0 1.575899 -1.473722 -0.144682 7 1 0 -2.702449 -0.328537 0.204237 8 1 0 -1.740166 1.003807 0.091602 9 1 0 -0.607211 -1.615937 -0.483716 10 1 0 -0.697598 -1.089827 1.200012 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1401142 3.9702235 2.9524299 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4136821130 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.410619648 A.U. after 11 cycles Convg = 0.4500D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001750887 RMS 0.000387206 Step number 14 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 7.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00287 0.03687 0.04227 0.04762 Eigenvalues --- 0.05772 0.06777 0.09508 0.13348 0.15612 Eigenvalues --- 0.16488 0.16737 0.21919 0.24134 0.29526 Eigenvalues --- 0.32112 0.34717 0.34992 0.42817 0.43901 Eigenvalues --- 0.44346 0.63597 0.77535 0.994491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.138 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.26672 -1.09230 -0.11259 -0.07706 0.00538 DIIS coeff's: 0.00984 Cosine: 0.831 > 0.500 Length: 1.174 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02765946 RMS(Int)= 0.00062079 Iteration 2 RMS(Cart)= 0.00067789 RMS(Int)= 0.00003761 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003761 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27816 -0.00020 -0.00132 0.00046 -0.00086 2.27730 R2 2.55906 0.00175 0.00131 0.00106 0.00238 2.56144 R3 2.88757 -0.00021 0.00606 -0.00318 0.00287 2.89045 R4 1.83663 -0.00007 -0.00030 0.00000 -0.00030 1.83633 R5 2.74828 -0.00048 -0.00091 -0.00226 -0.00318 2.74510 R6 1.92127 -0.00018 -0.00089 -0.00057 -0.00147 1.91980 R7 1.92515 -0.00004 -0.00052 0.00014 -0.00038 1.92477 R8 2.07840 0.00009 0.00165 -0.00013 0.00152 2.07992 R9 2.09443 -0.00005 -0.00225 0.00069 -0.00156 2.09288 A1 2.10335 0.00036 0.00065 0.00154 0.00207 2.10542 A2 2.14957 0.00043 0.00280 0.00149 0.00417 2.15374 A3 2.02897 -0.00079 -0.00345 -0.00286 -0.00643 2.02254 A4 1.92269 0.00021 -0.00135 0.00115 -0.00020 1.92250 A5 1.92850 0.00020 0.00794 -0.00218 0.00575 1.93425 A6 1.88882 -0.00006 0.00139 -0.00213 -0.00075 1.88807 A7 1.88606 -0.00002 0.00235 -0.00047 0.00187 1.88793 A8 1.91068 0.00056 0.00172 0.00230 0.00402 1.91470 A9 1.92052 -0.00043 -0.00555 -0.00301 -0.00858 1.91193 A10 1.84673 -0.00033 0.00067 -0.00367 -0.00300 1.84374 A11 1.91780 0.00014 0.00567 0.00196 0.00763 1.92543 A12 2.01138 -0.00009 0.00009 -0.00038 -0.00028 2.01110 A13 1.85426 0.00009 -0.00331 0.00239 -0.00096 1.85330 D1 -3.10505 0.00014 0.01320 0.00559 0.01883 -3.08622 D2 0.08955 0.00018 0.02033 0.00201 0.02230 0.11185 D3 0.42226 -0.00011 -0.01807 -0.01441 -0.03248 0.38978 D4 2.53164 0.00016 -0.01349 -0.01241 -0.02591 2.50573 D5 -1.75536 -0.00011 -0.01966 -0.01300 -0.03262 -1.78798 D6 -2.77389 -0.00015 -0.02539 -0.01073 -0.03614 -2.81003 D7 -0.66451 0.00011 -0.02081 -0.00873 -0.02957 -0.69408 D8 1.33168 -0.00016 -0.02698 -0.00932 -0.03628 1.29539 D9 -2.71701 0.00010 0.04014 0.02457 0.06471 -2.65229 D10 1.45515 0.00019 0.04236 0.02559 0.06795 1.52310 D11 -0.63846 0.00002 0.04236 0.02127 0.06362 -0.57484 D12 -0.65517 0.00016 0.04836 0.02147 0.06984 -0.58533 D13 -2.76619 0.00024 0.05058 0.02249 0.07307 -2.69312 D14 1.42338 0.00008 0.05057 0.01817 0.06874 1.49212 Item Value Threshold Converged? Maximum Force 0.001751 0.002500 YES RMS Force 0.000387 0.001667 YES Maximum Displacement 0.089360 0.010000 NO RMS Displacement 0.027588 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205095 0.000000 3 O 1.355456 2.225774 0.000000 4 N 2.438854 2.744831 3.650864 0.000000 5 C 1.529558 2.412713 2.446814 1.452645 0.000000 6 H 1.920692 3.017612 0.971745 3.766762 2.406378 7 H 3.288723 3.627966 4.445351 1.015916 2.047326 8 H 2.431734 2.272069 3.776743 1.018544 2.017623 9 H 2.162737 3.213528 2.610763 2.105232 1.100647 10 H 2.116455 2.969769 2.787953 2.169826 1.107502 6 7 8 9 10 6 H 0.000000 7 H 4.445400 0.000000 8 H 4.130034 1.647691 0.000000 9 H 2.209166 2.587658 2.904416 0.000000 10 H 2.642245 2.352365 2.610818 1.765669 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553386 0.146413 0.013876 2 8 0 0.525939 1.350489 0.055112 3 8 0 1.733125 -0.514795 -0.077125 4 7 0 -1.871878 0.043623 -0.221786 5 6 0 -0.694947 -0.728944 0.136196 6 1 0 1.576196 -1.471014 -0.149982 7 1 0 -2.694572 -0.307366 0.259947 8 1 0 -1.720057 1.007596 0.070001 9 1 0 -0.597024 -1.604255 -0.523853 10 1 0 -0.684547 -1.120685 1.172050 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1415730 3.9717382 2.9466349 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4118937171 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.410676171 A.U. after 11 cycles Convg = 0.9686D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000814597 RMS 0.000226873 Step number 15 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00282 0.03842 0.04211 0.04926 Eigenvalues --- 0.05756 0.06764 0.09956 0.13381 0.15553 Eigenvalues --- 0.16634 0.16868 0.21379 0.24456 0.30044 Eigenvalues --- 0.32488 0.34743 0.34996 0.43559 0.44044 Eigenvalues --- 0.44864 0.62493 0.77534 0.996761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.172 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32347 -0.38714 0.01787 0.05382 -0.00230 DIIS coeff's: 0.02031 -0.02604 Cosine: 0.800 > 0.500 Length: 1.326 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01287747 RMS(Int)= 0.00014463 Iteration 2 RMS(Cart)= 0.00015437 RMS(Int)= 0.00002092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27730 0.00020 0.00006 0.00008 0.00014 2.27744 R2 2.56144 0.00081 -0.00045 0.00112 0.00067 2.56211 R3 2.89045 -0.00075 0.00042 -0.00154 -0.00113 2.88932 R4 1.83633 0.00008 0.00000 0.00011 0.00012 1.83645 R5 2.74510 -0.00001 -0.00030 0.00000 -0.00029 2.74481 R6 1.91980 0.00012 -0.00031 0.00034 0.00003 1.91983 R7 1.92477 0.00017 0.00003 0.00037 0.00040 1.92517 R8 2.07992 -0.00005 0.00030 0.00002 0.00032 2.08024 R9 2.09288 0.00017 -0.00033 0.00037 0.00005 2.09292 A1 2.10542 -0.00022 0.00053 -0.00116 -0.00057 2.10485 A2 2.15374 0.00001 0.00026 0.00059 0.00091 2.15465 A3 2.02254 0.00022 -0.00094 0.00064 -0.00024 2.02230 A4 1.92250 0.00007 0.00006 0.00034 0.00040 1.92290 A5 1.93425 -0.00013 0.00126 -0.00094 0.00029 1.93454 A6 1.88807 0.00011 -0.00131 0.00168 0.00034 1.88841 A7 1.88793 -0.00004 0.00002 -0.00043 -0.00045 1.88748 A8 1.91470 0.00041 0.00129 0.00168 0.00296 1.91766 A9 1.91193 -0.00006 -0.00208 0.00009 -0.00200 1.90993 A10 1.84374 -0.00009 -0.00115 0.00102 -0.00016 1.84358 A11 1.92543 -0.00017 0.00205 -0.00116 0.00091 1.92634 A12 2.01110 -0.00019 -0.00053 -0.00112 -0.00165 2.00945 A13 1.85330 0.00009 0.00016 -0.00046 -0.00031 1.85299 D1 -3.08622 -0.00002 0.00696 -0.00216 0.00479 -3.08143 D2 0.11185 -0.00018 0.00644 -0.00355 0.00290 0.11475 D3 0.38978 -0.00013 -0.00996 -0.00486 -0.01481 0.37497 D4 2.50573 -0.00012 -0.00790 -0.00517 -0.01308 2.49264 D5 -1.78798 -0.00008 -0.00932 -0.00514 -0.01445 -1.80243 D6 -2.81003 0.00004 -0.00942 -0.00350 -0.01291 -2.82294 D7 -0.69408 0.00004 -0.00736 -0.00381 -0.01118 -0.70527 D8 1.29539 0.00008 -0.00878 -0.00378 -0.01255 1.28284 D9 -2.65229 0.00009 0.02294 0.00961 0.03253 -2.61976 D10 1.52310 0.00001 0.02338 0.00916 0.03252 1.55562 D11 -0.57484 0.00015 0.02199 0.01142 0.03340 -0.54144 D12 -0.58533 0.00003 0.02278 0.00956 0.03235 -0.55297 D13 -2.69312 -0.00005 0.02323 0.00911 0.03235 -2.66077 D14 1.49212 0.00009 0.02183 0.01137 0.03323 1.52535 Item Value Threshold Converged? Maximum Force 0.000815 0.002500 YES RMS Force 0.000227 0.001667 YES Maximum Displacement 0.042086 0.010000 NO RMS Displacement 0.012863 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205167 0.000000 3 O 1.355809 2.225788 0.000000 4 N 2.440773 2.746122 3.654287 0.000000 5 C 1.528961 2.412810 2.446403 1.452490 0.000000 6 H 1.921308 3.017884 0.971807 3.770780 2.406633 7 H 3.283638 3.618948 4.443079 1.015931 2.047397 8 H 2.425243 2.263187 3.770996 1.018756 2.017879 9 H 2.160870 3.209857 2.611735 2.105870 1.100815 10 H 2.115837 2.974822 2.781709 2.168599 1.107526 6 7 8 9 10 6 H 0.000000 7 H 4.447666 0.000000 8 H 4.126591 1.647604 0.000000 9 H 2.212615 2.600781 2.900281 0.000000 10 H 2.633817 2.343782 2.622229 1.765615 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552923 0.146602 0.013428 2 8 0 0.524158 1.350758 0.053527 3 8 0 1.734333 -0.513049 -0.072296 4 7 0 -1.874708 0.041719 -0.216750 5 6 0 -0.694069 -0.730566 0.128786 6 1 0 1.579417 -1.469328 -0.149374 7 1 0 -2.688967 -0.297911 0.286986 8 1 0 -1.713164 1.009590 0.057099 9 1 0 -0.594450 -1.598582 -0.540854 10 1 0 -0.680936 -1.133685 1.160260 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1521487 3.9701461 2.9443970 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4109055910 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.410687726 A.U. after 11 cycles Convg = 0.6502D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000543163 RMS 0.000149365 Step number 16 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 8.68D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00279 0.03830 0.04246 0.04854 Eigenvalues --- 0.05662 0.06741 0.10039 0.13401 0.15663 Eigenvalues --- 0.16688 0.16829 0.21443 0.23957 0.29636 Eigenvalues --- 0.32352 0.34719 0.35150 0.42328 0.44101 Eigenvalues --- 0.44260 0.60103 0.77528 0.988511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.227 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.12492 -1.16028 -0.09406 0.09827 0.02905 DIIS coeff's: -0.01585 0.00694 0.03110 -0.05264 0.03255 Cosine: 0.803 > 0.500 Length: 1.471 GDIIS step was calculated using 10 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01424552 RMS(Int)= 0.00012272 Iteration 2 RMS(Cart)= 0.00014682 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27744 0.00017 0.00020 0.00001 0.00021 2.27765 R2 2.56211 0.00051 0.00111 0.00036 0.00147 2.56358 R3 2.88932 -0.00054 -0.00190 -0.00063 -0.00254 2.88678 R4 1.83645 0.00006 0.00015 0.00008 0.00023 1.83668 R5 2.74481 0.00007 -0.00025 0.00044 0.00019 2.74500 R6 1.91983 0.00000 0.00011 -0.00023 -0.00012 1.91971 R7 1.92517 0.00003 0.00047 -0.00031 0.00016 1.92533 R8 2.08024 -0.00000 0.00013 0.00021 0.00035 2.08058 R9 2.09292 0.00000 0.00029 -0.00055 -0.00026 2.09266 A1 2.10485 -0.00011 -0.00078 0.00002 -0.00072 2.10414 A2 2.15465 0.00001 0.00118 0.00035 0.00157 2.15622 A3 2.02230 0.00011 -0.00035 -0.00032 -0.00063 2.02166 A4 1.92290 -0.00003 0.00055 -0.00066 -0.00011 1.92279 A5 1.93454 -0.00005 -0.00049 0.00017 -0.00033 1.93421 A6 1.88841 -0.00003 0.00084 -0.00120 -0.00038 1.88804 A7 1.88748 -0.00002 -0.00079 -0.00062 -0.00143 1.88605 A8 1.91766 0.00016 0.00336 0.00001 0.00336 1.92102 A9 1.90993 -0.00003 -0.00189 -0.00047 -0.00236 1.90758 A10 1.84358 0.00004 0.00005 0.00117 0.00122 1.84480 A11 1.92634 -0.00005 0.00019 0.00056 0.00074 1.92708 A12 2.00945 -0.00015 -0.00188 -0.00068 -0.00258 2.00687 A13 1.85299 0.00003 -0.00002 -0.00060 -0.00060 1.85239 D1 -3.08143 -0.00009 0.00277 -0.00429 -0.00156 -3.08299 D2 0.11475 -0.00024 -0.00090 -0.00525 -0.00611 0.10864 D3 0.37497 -0.00012 -0.01936 -0.00187 -0.02123 0.35374 D4 2.49264 -0.00010 -0.01822 -0.00148 -0.01969 2.47295 D5 -1.80243 -0.00006 -0.01903 -0.00179 -0.02086 -1.82329 D6 -2.82294 0.00002 -0.01573 -0.00091 -0.01661 -2.83955 D7 -0.70527 0.00004 -0.01458 -0.00051 -0.01507 -0.72034 D8 1.28284 0.00009 -0.01540 -0.00083 -0.01624 1.26660 D9 -2.61976 0.00005 0.02507 0.00553 0.03059 -2.58917 D10 1.55562 0.00002 0.02512 0.00576 0.03087 1.58649 D11 -0.54144 0.00012 0.02632 0.00660 0.03291 -0.50853 D12 -0.55297 -0.00003 0.02429 0.00414 0.02843 -0.52454 D13 -2.66077 -0.00006 0.02434 0.00436 0.02871 -2.63206 D14 1.52535 0.00004 0.02554 0.00521 0.03075 1.55610 Item Value Threshold Converged? Maximum Force 0.000543 0.002500 YES RMS Force 0.000149 0.001667 YES Maximum Displacement 0.040465 0.010000 NO RMS Displacement 0.014230 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205279 0.000000 3 O 1.356590 2.226120 0.000000 4 N 2.442613 2.747008 3.658291 0.000000 5 C 1.527619 2.412684 2.445403 1.452592 0.000000 6 H 1.922013 3.018381 0.971928 3.775692 2.405374 7 H 3.278045 3.610840 4.439885 1.015868 2.047219 8 H 2.420006 2.256379 3.766974 1.018840 2.017769 9 H 2.158099 3.204315 2.612787 2.106627 1.100998 10 H 2.115519 2.982792 2.774215 2.166843 1.107386 6 7 8 9 10 6 H 0.000000 7 H 4.447555 0.000000 8 H 4.124255 1.646765 0.000000 9 H 2.218266 2.612864 2.896076 0.000000 10 H 2.618515 2.334341 2.631603 1.765249 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552222 0.146983 0.013122 2 8 0 0.522038 1.351297 0.050712 3 8 0 1.735806 -0.511124 -0.066621 4 7 0 -1.877844 0.040315 -0.209944 5 6 0 -0.692504 -0.732279 0.118829 6 1 0 1.582787 -1.468041 -0.141038 7 1 0 -2.682334 -0.292170 0.313732 8 1 0 -1.708359 1.009882 0.053210 9 1 0 -0.591316 -1.589760 -0.564313 10 1 0 -0.676930 -1.151733 1.143582 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1643803 3.9688622 2.9417308 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4092378947 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.410695773 A.U. after 10 cycles Convg = 0.8257D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000178579 RMS 0.000056545 Step number 17 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 8.76D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00292 0.02898 0.04215 0.04658 Eigenvalues --- 0.05687 0.06755 0.09653 0.13446 0.15770 Eigenvalues --- 0.16724 0.16870 0.22302 0.24332 0.29669 Eigenvalues --- 0.31659 0.34703 0.35071 0.41347 0.44163 Eigenvalues --- 0.44193 0.60269 0.77524 0.986771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.487 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.87948 -1.43010 0.45136 0.26585 -0.10925 DIIS coeff's: -0.03941 0.00020 -0.01182 -0.00633 Cosine: 0.793 > 0.500 Length: 1.750 GDIIS step was calculated using 9 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00660525 RMS(Int)= 0.00004565 Iteration 2 RMS(Cart)= 0.00004171 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27765 0.00001 0.00022 -0.00004 0.00017 2.27782 R2 2.56358 -0.00001 -0.00006 0.00001 -0.00004 2.56354 R3 2.88678 -0.00003 -0.00112 0.00018 -0.00094 2.88584 R4 1.83668 -0.00000 0.00018 -0.00010 0.00008 1.83676 R5 2.74500 0.00014 0.00061 0.00029 0.00090 2.74590 R6 1.91971 0.00000 -0.00005 0.00007 0.00002 1.91973 R7 1.92533 0.00003 -0.00003 0.00027 0.00024 1.92557 R8 2.08058 0.00001 0.00026 -0.00006 0.00019 2.08078 R9 2.09266 -0.00007 -0.00042 0.00000 -0.00042 2.09224 A1 2.10414 -0.00001 -0.00034 0.00021 -0.00018 2.10396 A2 2.15622 -0.00006 -0.00001 -0.00028 -0.00033 2.15589 A3 2.02166 0.00007 0.00059 0.00009 0.00064 2.02230 A4 1.92279 -0.00002 -0.00039 0.00035 -0.00004 1.92275 A5 1.93421 0.00000 -0.00032 0.00026 -0.00006 1.93415 A6 1.88804 -0.00006 -0.00109 -0.00009 -0.00119 1.88684 A7 1.88605 0.00002 -0.00087 0.00057 -0.00031 1.88573 A8 1.92102 -0.00010 0.00026 -0.00018 0.00008 1.92110 A9 1.90758 0.00001 0.00007 -0.00065 -0.00058 1.90700 A10 1.84480 0.00009 0.00147 -0.00020 0.00127 1.84607 A11 1.92708 0.00003 0.00031 0.00019 0.00050 1.92758 A12 2.00687 -0.00001 -0.00136 0.00026 -0.00110 2.00577 A13 1.85239 -0.00001 -0.00070 0.00053 -0.00016 1.85222 D1 -3.08299 -0.00013 -0.00245 -0.00279 -0.00521 -3.08820 D2 0.10864 -0.00018 -0.00464 -0.00328 -0.00794 0.10070 D3 0.35374 -0.00002 -0.00205 -0.00091 -0.00295 0.35079 D4 2.47295 -0.00004 -0.00146 -0.00120 -0.00265 2.47029 D5 -1.82329 -0.00001 -0.00149 -0.00099 -0.00247 -1.82576 D6 -2.83955 0.00003 0.00026 -0.00038 -0.00013 -2.83968 D7 -0.72034 0.00001 0.00085 -0.00067 0.00017 -0.72017 D8 1.26660 0.00005 0.00082 -0.00046 0.00036 1.26696 D9 -2.58917 -0.00001 0.01625 0.00160 0.01784 -2.57133 D10 1.58649 0.00002 0.01579 0.00240 0.01819 1.60468 D11 -0.50853 0.00003 0.01742 0.00138 0.01880 -0.48974 D12 -0.52454 -0.00001 0.01432 0.00238 0.01670 -0.50784 D13 -2.63206 0.00001 0.01385 0.00319 0.01704 -2.61502 D14 1.55610 0.00002 0.01548 0.00217 0.01765 1.57375 Item Value Threshold Converged? Maximum Force 0.000179 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.021928 0.010000 NO RMS Displacement 0.006604 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205371 0.000000 3 O 1.356567 2.226067 0.000000 4 N 2.442654 2.746031 3.658704 0.000000 5 C 1.527120 2.412095 2.445436 1.453069 0.000000 6 H 1.922000 3.018491 0.971970 3.777095 2.405364 7 H 3.274029 3.602989 4.438180 1.015879 2.047608 8 H 2.414428 2.248369 3.761502 1.018969 2.017449 9 H 2.157313 3.203045 2.612395 2.107476 1.101101 10 H 2.115905 2.983940 2.775457 2.166347 1.107165 6 7 8 9 10 6 H 0.000000 7 H 4.448587 0.000000 8 H 4.120493 1.646692 0.000000 9 H 2.219724 2.620462 2.893359 0.000000 10 H 2.616663 2.329925 2.636858 1.765046 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551796 0.146786 0.013972 2 8 0 0.519781 1.351149 0.051421 3 8 0 1.736404 -0.509271 -0.067064 4 7 0 -1.878201 0.038823 -0.209675 5 6 0 -0.691717 -0.733583 0.117514 6 1 0 1.585030 -1.466871 -0.136431 7 1 0 -2.678667 -0.284785 0.325622 8 1 0 -1.702633 1.010651 0.041372 9 1 0 -0.588961 -1.589427 -0.567610 10 1 0 -0.677311 -1.155578 1.141002 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1673255 3.9700125 2.9426071 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4264139408 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) 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) = -284.410697963 A.U. after 10 cycles Convg = 0.2712D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000263615 RMS 0.000059990 Step number 18 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 4.48D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00333 0.01644 0.04207 0.04730 Eigenvalues --- 0.05672 0.06757 0.09657 0.13515 0.15678 Eigenvalues --- 0.16711 0.16892 0.21674 0.24323 0.29901 Eigenvalues --- 0.32731 0.34832 0.35169 0.43601 0.44202 Eigenvalues --- 0.45108 0.62685 0.77538 0.990451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.445 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.15070 0.25582 -0.81736 0.33623 0.21285 DIIS coeff's: -0.14137 -0.00463 -0.00255 0.00827 -0.00506 DIIS coeff's: -0.02304 0.03014 Cosine: 0.535 > 0.500 Length: 2.701 GDIIS step was calculated using 12 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00713953 RMS(Int)= 0.00002818 Iteration 2 RMS(Cart)= 0.00002663 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27782 -0.00001 -0.00014 0.00005 -0.00009 2.27773 R2 2.56354 -0.00008 0.00064 -0.00020 0.00044 2.56398 R3 2.88584 0.00026 -0.00021 0.00062 0.00041 2.88625 R4 1.83676 -0.00002 0.00004 -0.00003 0.00000 1.83676 R5 2.74590 0.00000 0.00045 -0.00028 0.00016 2.74607 R6 1.91973 -0.00004 -0.00003 -0.00004 -0.00007 1.91967 R7 1.92557 -0.00003 -0.00013 0.00010 -0.00003 1.92554 R8 2.08078 0.00000 0.00003 -0.00005 -0.00002 2.08076 R9 2.09224 -0.00005 -0.00028 0.00005 -0.00023 2.09201 A1 2.10396 -0.00002 -0.00026 0.00005 -0.00016 2.10380 A2 2.15589 0.00007 0.00040 0.00010 0.00056 2.15644 A3 2.02230 -0.00005 -0.00022 -0.00014 -0.00030 2.02200 A4 1.92275 -0.00002 -0.00029 0.00019 -0.00011 1.92264 A5 1.93415 0.00002 0.00019 -0.00043 -0.00024 1.93391 A6 1.88684 0.00001 0.00012 0.00019 0.00031 1.88716 A7 1.88573 -0.00002 -0.00044 0.00009 -0.00035 1.88538 A8 1.92110 0.00010 0.00045 0.00025 0.00071 1.92181 A9 1.90700 -0.00006 -0.00067 -0.00043 -0.00110 1.90590 A10 1.84607 0.00001 0.00128 -0.00001 0.00127 1.84734 A11 1.92758 0.00001 -0.00028 0.00003 -0.00024 1.92734 A12 2.00577 -0.00007 -0.00046 -0.00022 -0.00066 2.00511 A13 1.85222 0.00001 -0.00036 0.00036 -0.00002 1.85220 D1 -3.08820 -0.00008 -0.00364 -0.00179 -0.00542 -3.09362 D2 0.10070 -0.00010 -0.00555 -0.00210 -0.00766 0.09304 D3 0.35079 -0.00004 -0.01078 -0.00078 -0.01157 0.33922 D4 2.47029 -0.00000 -0.01124 -0.00086 -0.01211 2.45818 D5 -1.82576 -0.00001 -0.01137 -0.00065 -0.01200 -1.83776 D6 -2.83968 -0.00002 -0.00880 -0.00047 -0.00928 -2.84895 D7 -0.72017 0.00001 -0.00926 -0.00055 -0.00982 -0.73000 D8 1.26696 0.00000 -0.00939 -0.00033 -0.00971 1.25725 D9 -2.57133 -0.00002 -0.00344 0.00109 -0.00235 -2.57368 D10 1.60468 -0.00001 -0.00273 0.00144 -0.00129 1.60339 D11 -0.48974 0.00002 -0.00173 0.00110 -0.00063 -0.49036 D12 -0.50784 -0.00003 -0.00380 0.00107 -0.00273 -0.51057 D13 -2.61502 -0.00002 -0.00309 0.00142 -0.00167 -2.61668 D14 1.57375 0.00001 -0.00208 0.00108 -0.00100 1.57275 Item Value Threshold Converged? Maximum Force 0.000264 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.018818 0.010000 NO RMS Displacement 0.007139 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205323 0.000000 3 O 1.356798 2.226128 0.000000 4 N 2.443511 2.745797 3.660698 0.000000 5 C 1.527339 2.412610 2.445587 1.453155 0.000000 6 H 1.922136 3.018594 0.971971 3.779980 2.404866 7 H 3.275149 3.605605 4.438610 1.015844 2.047496 8 H 2.416570 2.250766 3.764131 1.018951 2.017731 9 H 2.156689 3.200244 2.614509 2.107377 1.101091 10 H 2.116986 2.989432 2.772230 2.165885 1.107045 6 7 8 9 10 6 H 0.000000 7 H 4.447796 0.000000 8 H 4.123055 1.646437 0.000000 9 H 2.225574 2.619699 2.893730 0.000000 10 H 2.606776 2.329214 2.636243 1.764929 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552009 0.146955 0.013407 2 8 0 0.519709 1.351315 0.049152 3 8 0 1.737206 -0.508924 -0.064246 4 7 0 -1.879311 0.040157 -0.205735 5 6 0 -0.691562 -0.734232 0.112436 6 1 0 1.586320 -1.467013 -0.127708 7 1 0 -2.678675 -0.289841 0.327235 8 1 0 -1.704959 1.009608 0.055088 9 1 0 -0.589550 -1.583726 -0.580641 10 1 0 -0.675959 -1.165592 1.131864 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1737633 3.9681365 2.9403262 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4053084240 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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(RB+HF-LYP) = -284.410698549 A.U. after 9 cycles Convg = 0.4934D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000189115 RMS 0.000049389 Step number 19 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D+00 RLast= 2.85D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00358 0.01227 0.04230 0.04846 Eigenvalues --- 0.05643 0.06834 0.10029 0.13669 0.15672 Eigenvalues --- 0.16708 0.16851 0.21638 0.24271 0.30307 Eigenvalues --- 0.32916 0.34828 0.35353 0.43352 0.44246 Eigenvalues --- 0.45117 0.62246 0.77522 0.991371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45293 -0.06826 -0.87768 0.74306 -0.14994 DIIS coeff's: -0.13837 0.04179 -0.00982 0.02432 -0.01446 DIIS coeff's: 0.00223 -0.00598 0.00378 -0.00359 Cosine: 0.959 > 0.500 Length: 2.030 GDIIS step was calculated using 14 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00641034 RMS(Int)= 0.00002313 Iteration 2 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27773 -0.00003 0.00004 0.00003 0.00007 2.27780 R2 2.56398 -0.00019 -0.00060 -0.00005 -0.00066 2.56332 R3 2.88625 0.00007 0.00042 -0.00002 0.00040 2.88666 R4 1.83676 0.00000 -0.00005 0.00002 -0.00003 1.83673 R5 2.74607 -0.00005 0.00006 -0.00016 -0.00010 2.74597 R6 1.91967 0.00001 -0.00004 -0.00001 -0.00005 1.91962 R7 1.92554 -0.00003 0.00009 -0.00009 -0.00001 1.92553 R8 2.08076 0.00000 0.00007 -0.00001 0.00006 2.08082 R9 2.09201 0.00003 -0.00013 0.00011 -0.00002 2.09199 A1 2.10380 0.00004 0.00023 -0.00001 0.00022 2.10402 A2 2.15644 0.00005 -0.00019 -0.00003 -0.00022 2.15623 A3 2.02200 -0.00010 -0.00007 0.00003 -0.00004 2.02195 A4 1.92264 0.00002 0.00026 -0.00009 0.00016 1.92281 A5 1.93391 -0.00001 0.00022 0.00023 0.00044 1.93436 A6 1.88716 0.00002 -0.00061 0.00016 -0.00044 1.88671 A7 1.88538 0.00003 0.00054 -0.00003 0.00052 1.88589 A8 1.92181 -0.00005 -0.00036 -0.00002 -0.00038 1.92143 A9 1.90590 0.00000 0.00005 -0.00001 0.00004 1.90594 A10 1.84734 -0.00003 -0.00078 -0.00006 -0.00086 1.84649 A11 1.92734 0.00002 0.00069 0.00009 0.00078 1.92812 A12 2.00511 0.00007 0.00019 -0.00002 0.00016 2.00527 A13 1.85220 -0.00001 0.00019 0.00002 0.00021 1.85241 D1 -3.09362 -0.00005 -0.00111 -0.00024 -0.00135 -3.09497 D2 0.09304 -0.00001 -0.00020 -0.00027 -0.00047 0.09257 D3 0.33922 0.00006 0.00922 -0.00014 0.00909 0.34831 D4 2.45818 0.00005 0.00989 -0.00005 0.00984 2.46802 D5 -1.83776 0.00002 0.00973 -0.00006 0.00967 -1.82809 D6 -2.84895 0.00002 0.00829 -0.00010 0.00820 -2.84076 D7 -0.73000 0.00001 0.00896 -0.00001 0.00895 -0.72105 D8 1.25725 -0.00001 0.00880 -0.00002 0.00878 1.26602 D9 -2.57368 -0.00000 0.00936 0.00004 0.00941 -2.56427 D10 1.60339 0.00002 0.00910 0.00001 0.00910 1.61249 D11 -0.49036 -0.00004 0.00819 -0.00007 0.00813 -0.48224 D12 -0.51057 0.00004 0.00978 0.00024 0.01002 -0.50055 D13 -2.61668 0.00006 0.00951 0.00021 0.00971 -2.60697 D14 1.57275 0.00001 0.00861 0.00013 0.00874 1.58149 Item Value Threshold Converged? Maximum Force 0.000189 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.018057 0.010000 NO RMS Displacement 0.006414 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205360 0.000000 3 O 1.356451 2.225993 0.000000 4 N 2.443320 2.746818 3.659128 0.000000 5 C 1.527553 2.412699 2.445453 1.453103 0.000000 6 H 1.921924 3.018537 0.971955 3.777825 2.404735 7 H 3.273100 3.601238 4.437550 1.015819 2.047731 8 H 2.412950 2.246751 3.759861 1.018948 2.017374 9 H 2.156930 3.202423 2.611639 2.107909 1.101123 10 H 2.116504 2.985523 2.775328 2.165940 1.107034 6 7 8 9 10 6 H 0.000000 7 H 4.448260 0.000000 8 H 4.119187 1.646722 0.000000 9 H 2.220628 2.623903 2.892195 0.000000 10 H 2.612596 2.328157 2.639210 1.765087 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551914 0.146902 0.014137 2 8 0 0.520013 1.351258 0.051598 3 8 0 1.736298 -0.509270 -0.067278 4 7 0 -1.878795 0.038683 -0.208924 5 6 0 -0.691883 -0.733986 0.116234 6 1 0 1.584993 -1.467296 -0.130439 7 1 0 -2.677508 -0.281792 0.330744 8 1 0 -1.700810 1.011202 0.037619 9 1 0 -0.588156 -1.588122 -0.570909 10 1 0 -0.677629 -1.158177 1.138674 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1658306 3.9695862 2.9419984 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4199303552 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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(RB+HF-LYP) = -284.410698778 A.U. after 9 cycles Convg = 0.4326D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000082972 RMS 0.000027670 Step number 20 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+01 RLast= 3.18D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00367 0.01252 0.04152 0.04635 Eigenvalues --- 0.05650 0.06728 0.09589 0.13639 0.15652 Eigenvalues --- 0.16742 0.16761 0.21415 0.24139 0.29249 Eigenvalues --- 0.32361 0.34749 0.35211 0.40281 0.44170 Eigenvalues --- 0.44319 0.58803 0.77524 0.984051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.14537 0.00822 -0.48502 0.52812 -0.29192 DIIS coeff's: 0.06644 0.05296 -0.02354 -0.00308 -0.01060 DIIS coeff's: 0.01380 -0.01037 0.03555 -0.00491 -0.06948 DIIS coeff's: 0.03906 0.01783 -0.00842 Cosine: 0.538 > 0.500 Length: 2.625 GDIIS step was calculated using 18 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00425038 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27780 0.00000 -0.00010 0.00000 -0.00010 2.27770 R2 2.56332 -0.00003 0.00032 -0.00001 0.00031 2.56363 R3 2.88666 0.00008 0.00010 -0.00001 0.00010 2.88675 R4 1.83673 0.00000 0.00004 -0.00000 0.00004 1.83677 R5 2.74597 -0.00002 -0.00011 -0.00004 -0.00015 2.74582 R6 1.91962 -0.00002 -0.00002 0.00000 -0.00002 1.91960 R7 1.92553 -0.00000 -0.00010 0.00004 -0.00006 1.92547 R8 2.08082 0.00000 -0.00005 0.00002 -0.00003 2.08079 R9 2.09199 -0.00002 0.00004 -0.00003 0.00001 2.09200 A1 2.10402 -0.00002 -0.00003 0.00001 0.00001 2.10403 A2 2.15623 -0.00000 0.00055 -0.00002 0.00056 2.15679 A3 2.02195 0.00002 -0.00058 0.00001 -0.00054 2.02141 A4 1.92281 -0.00002 0.00000 -0.00004 -0.00004 1.92276 A5 1.93436 0.00002 -0.00007 0.00003 -0.00002 1.93434 A6 1.88671 0.00003 0.00063 0.00004 0.00070 1.88741 A7 1.88589 -0.00004 -0.00021 -0.00006 -0.00023 1.88566 A8 1.92143 0.00006 0.00047 0.00001 0.00047 1.92190 A9 1.90594 -0.00002 -0.00036 0.00001 -0.00035 1.90559 A10 1.84649 0.00001 0.00017 -0.00005 0.00013 1.84662 A11 1.92812 -0.00000 -0.00018 0.00002 -0.00018 1.92795 A12 2.00527 -0.00006 -0.00008 0.00004 -0.00004 2.00524 A13 1.85241 0.00001 -0.00004 -0.00003 -0.00007 1.85235 D1 -3.09497 0.00001 -0.00072 -0.00005 -0.00076 -3.09573 D2 0.09257 -0.00001 -0.00112 -0.00004 -0.00118 0.09139 D3 0.34831 -0.00005 -0.00592 -0.00001 -0.00593 0.34239 D4 2.46802 -0.00002 -0.00611 0.00002 -0.00607 2.46194 D5 -1.82809 -0.00002 -0.00622 -0.00003 -0.00625 -1.83434 D6 -2.84076 -0.00003 -0.00550 -0.00001 -0.00552 -2.84627 D7 -0.72105 0.00000 -0.00569 0.00002 -0.00566 -0.72671 D8 1.26602 0.00000 -0.00580 -0.00003 -0.00584 1.26019 D9 -2.56427 -0.00000 -0.00564 0.00004 -0.00559 -2.56986 D10 1.61249 -0.00002 -0.00537 0.00001 -0.00534 1.60715 D11 -0.48224 0.00002 -0.00512 0.00001 -0.00509 -0.48733 D12 -0.50055 -0.00002 -0.00546 0.00001 -0.00546 -0.50600 D13 -2.60697 -0.00004 -0.00518 -0.00002 -0.00521 -2.61218 D14 1.58149 -0.00000 -0.00493 -0.00002 -0.00496 1.57653 Item Value Threshold Converged? Maximum Force 0.000083 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.011339 0.010000 NO RMS Displacement 0.004249 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205308 0.000000 3 O 1.356614 2.226097 0.000000 4 N 2.443705 2.746990 3.660031 0.000000 5 C 1.527604 2.413054 2.445216 1.453025 0.000000 6 H 1.922057 3.018624 0.971976 3.778826 2.404169 7 H 3.274653 3.604741 4.438045 1.015809 2.047643 8 H 2.415668 2.250307 3.762859 1.018916 2.017769 9 H 2.156702 3.201177 2.612676 2.107704 1.101108 10 H 2.116652 2.988096 2.772512 2.165850 1.107040 6 7 8 9 10 6 H 0.000000 7 H 4.447340 0.000000 8 H 4.121625 1.646551 0.000000 9 H 2.223001 2.621691 2.893279 0.000000 10 H 2.607192 2.329000 2.637764 1.765035 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552065 0.147126 0.013546 2 8 0 0.520521 1.351468 0.050057 3 8 0 1.736496 -0.509602 -0.065395 4 7 0 -1.879324 0.039681 -0.206672 5 6 0 -0.691816 -0.733965 0.113610 6 1 0 1.584935 -1.467684 -0.127405 7 1 0 -2.678368 -0.286664 0.328956 8 1 0 -1.703796 1.010458 0.048221 9 1 0 -0.588875 -1.585035 -0.577419 10 1 0 -0.676260 -1.162737 1.134124 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1682874 3.9686434 2.9406312 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4070746497 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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(RB+HF-LYP) = -284.410699178 A.U. after 9 cycles Convg = 0.3961D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000072337 RMS 0.000026479 Step number 21 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00364 0.01240 0.04069 0.04548 Eigenvalues --- 0.05657 0.06676 0.09295 0.13704 0.15812 Eigenvalues --- 0.16542 0.16763 0.21161 0.24355 0.27391 Eigenvalues --- 0.31647 0.34655 0.35024 0.40011 0.44107 Eigenvalues --- 0.44343 0.55736 0.77337 0.980991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.48531 0.68718 -0.09854 -0.22794 0.24954 DIIS coeff's: -0.13502 0.01196 0.03749 -0.00423 0.00016 DIIS coeff's: -0.00930 0.00491 -0.00154 Cosine: 0.905 > 0.500 Length: 1.116 GDIIS step was calculated using 13 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00132969 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27770 -0.00001 0.00007 -0.00002 0.00005 2.27775 R2 2.56363 -0.00007 -0.00027 -0.00002 -0.00029 2.56334 R3 2.88675 -0.00000 0.00010 -0.00002 0.00008 2.88684 R4 1.83677 -0.00002 -0.00001 -0.00001 -0.00002 1.83675 R5 2.74582 -0.00003 0.00005 -0.00005 0.00000 2.74582 R6 1.91960 0.00001 0.00001 -0.00000 0.00001 1.91961 R7 1.92547 -0.00000 0.00001 0.00000 0.00002 1.92549 R8 2.08079 -0.00000 0.00000 0.00001 0.00002 2.08081 R9 2.09200 0.00002 0.00000 -0.00001 -0.00000 2.09200 A1 2.10403 -0.00000 -0.00002 0.00003 0.00000 2.10403 A2 2.15679 -0.00007 -0.00037 -0.00004 -0.00041 2.15638 A3 2.02141 0.00007 0.00039 0.00001 0.00041 2.02182 A4 1.92276 0.00000 -0.00001 0.00002 0.00001 1.92278 A5 1.93434 -0.00001 -0.00007 0.00003 -0.00004 1.93430 A6 1.88741 -0.00003 -0.00030 0.00000 -0.00030 1.88711 A7 1.88566 0.00002 0.00003 -0.00004 -0.00001 1.88565 A8 1.92190 -0.00007 -0.00032 0.00003 -0.00029 1.92161 A9 1.90559 0.00003 0.00020 -0.00001 0.00020 1.90578 A10 1.84662 0.00002 0.00016 0.00000 0.00016 1.84678 A11 1.92795 0.00000 0.00001 -0.00000 0.00001 1.92795 A12 2.00524 0.00002 -0.00007 0.00001 -0.00005 2.00518 A13 1.85235 -0.00001 0.00004 -0.00004 0.00001 1.85236 D1 -3.09573 -0.00000 0.00020 -0.00005 0.00015 -3.09558 D2 0.09139 0.00000 0.00014 -0.00002 0.00012 0.09151 D3 0.34239 0.00002 0.00156 0.00003 0.00158 0.34397 D4 2.46194 -0.00001 0.00150 0.00004 0.00153 2.46348 D5 -1.83434 0.00001 0.00173 -0.00001 0.00172 -1.83262 D6 -2.84627 0.00001 0.00163 0.00000 0.00163 -2.84464 D7 -0.72671 -0.00001 0.00157 0.00001 0.00158 -0.72513 D8 1.26019 0.00001 0.00180 -0.00003 0.00177 1.26195 D9 -2.56986 0.00000 0.00196 0.00000 0.00196 -2.56790 D10 1.60715 0.00001 0.00191 -0.00000 0.00190 1.60905 D11 -0.48733 0.00000 0.00189 0.00004 0.00193 -0.48540 D12 -0.50600 0.00000 0.00177 -0.00002 0.00175 -0.50425 D13 -2.61218 0.00001 0.00171 -0.00003 0.00169 -2.61049 D14 1.57653 0.00000 0.00170 0.00002 0.00171 1.57824 Item Value Threshold Converged? Maximum Force 0.000072 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.003633 0.010000 YES RMS Displacement 0.001330 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3566 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.5276 -DE/DX = 0.0 ! ! R4 R(3,6) 0.972 -DE/DX = 0.0 ! ! R5 R(4,5) 1.453 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0158 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0189 -DE/DX = 0.0 ! ! R8 R(5,9) 1.1011 -DE/DX = 0.0 ! ! R9 R(5,10) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.5518 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.5747 -DE/DX = -0.0001 ! ! A3 A(3,1,5) 115.8182 -DE/DX = 0.0001 ! ! A4 A(1,3,6) 110.1663 -DE/DX = 0.0 ! ! A5 A(5,4,7) 110.8294 -DE/DX = 0.0 ! ! A6 A(5,4,8) 108.1407 -DE/DX = 0.0 ! ! A7 A(7,4,8) 108.0404 -DE/DX = 0.0 ! ! A8 A(1,5,4) 110.1169 -DE/DX = -0.0001 ! ! A9 A(1,5,9) 109.1821 -DE/DX = 0.0 ! ! A10 A(1,5,10) 105.8034 -DE/DX = 0.0 ! ! A11 A(4,5,9) 110.4632 -DE/DX = 0.0 ! ! A12 A(4,5,10) 114.8915 -DE/DX = 0.0 ! ! A13 A(9,5,10) 106.1317 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) -177.3724 -DE/DX = 0.0 ! ! D2 D(5,1,3,6) 5.2365 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 19.6172 -DE/DX = 0.0 ! ! D4 D(2,1,5,9) 141.059 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -105.1 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -163.0794 -DE/DX = 0.0 ! ! D7 D(3,1,5,9) -41.6376 -DE/DX = 0.0 ! ! D8 D(3,1,5,10) 72.2034 -DE/DX = 0.0 ! ! D9 D(7,4,5,1) -147.2421 -DE/DX = 0.0 ! ! D10 D(7,4,5,9) 92.0829 -DE/DX = 0.0 ! ! D11 D(7,4,5,10) -27.922 -DE/DX = 0.0 ! ! D12 D(8,4,5,1) -28.9918 -DE/DX = 0.0 ! ! D13 D(8,4,5,9) -149.6668 -DE/DX = 0.0 ! ! D14 D(8,4,5,10) 90.3283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205308 0.000000 3 O 1.356614 2.226097 0.000000 4 N 2.443705 2.746990 3.660031 0.000000 5 C 1.527604 2.413054 2.445216 1.453025 0.000000 6 H 1.922057 3.018624 0.971976 3.778826 2.404169 7 H 3.274653 3.604741 4.438045 1.015809 2.047643 8 H 2.415668 2.250307 3.762859 1.018916 2.017769 9 H 2.156702 3.201177 2.612676 2.107704 1.101108 10 H 2.116652 2.988096 2.772512 2.165850 1.107040 6 7 8 9 10 6 H 0.000000 7 H 4.447340 0.000000 8 H 4.121625 1.646551 0.000000 9 H 2.223001 2.621691 2.893279 0.000000 10 H 2.607192 2.329000 2.637764 1.765035 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552065 0.147126 0.013546 2 8 0 0.520521 1.351468 0.050057 3 8 0 1.736496 -0.509602 -0.065395 4 7 0 -1.879324 0.039681 -0.206672 5 6 0 -0.691816 -0.733965 0.113610 6 1 0 1.584935 -1.467684 -0.127405 7 1 0 -2.678368 -0.286664 0.328956 8 1 0 -1.703796 1.010458 0.048221 9 1 0 -0.588875 -1.585035 -0.577419 10 1 0 -0.676260 -1.162737 1.134124 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1682874 3.9686434 2.9406312 ********************************************************************** 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) 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 -- -19.20552 -19.14450 -14.32067 -10.32794 -10.24059 Alpha occ. eigenvalues -- -1.10906 -1.02851 -0.89280 -0.71642 -0.62194 Alpha occ. eigenvalues -- -0.54080 -0.49283 -0.47275 -0.45696 -0.42101 Alpha occ. eigenvalues -- -0.40887 -0.38103 -0.32418 -0.28367 -0.24470 Alpha virt. eigenvalues -- 0.00342 0.04417 0.08427 0.13417 0.14887 Alpha virt. eigenvalues -- 0.16312 0.22050 0.23755 0.31458 0.35840 Alpha virt. eigenvalues -- 0.52308 0.52759 0.56184 0.59857 0.66303 Alpha virt. eigenvalues -- 0.67657 0.71138 0.73883 0.77026 0.79730 Alpha virt. eigenvalues -- 0.83284 0.85651 0.88447 0.90549 0.91076 Alpha virt. eigenvalues -- 0.94511 0.96725 1.01361 1.03991 1.07850 Alpha virt. eigenvalues -- 1.15151 1.26056 1.33643 1.40270 1.43090 Alpha virt. eigenvalues -- 1.50099 1.56719 1.69166 1.72585 1.77272 Alpha virt. eigenvalues -- 1.78073 1.80079 1.86445 1.88867 1.95803 Alpha virt. eigenvalues -- 1.99176 2.06625 2.07772 2.15470 2.32259 Alpha virt. eigenvalues -- 2.34819 2.38118 2.47630 2.53234 2.59671 Alpha virt. eigenvalues -- 2.63627 2.73063 2.84891 2.97740 3.07405 Alpha virt. eigenvalues -- 3.75891 3.85104 4.08633 4.17843 4.46194 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.595457 2 O -0.435430 3 O -0.557883 4 N -0.719486 5 C -0.235579 6 H 0.412097 7 H 0.301942 8 H 0.327418 9 H 0.154013 10 H 0.157452 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.595457 2 O -0.435430 3 O -0.145786 4 N -0.090127 5 C 0.075886 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 416.9492 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0383 Y= -3.6588 Z= 1.4096 Tot= 4.0561 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C2H5N1O2\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\glycine_3339\\0,1\C,0.5510436947,-0. 127661371,-0.0816003017\O,1.1247559993,0.6015436848,0.6877378038\O,1.2 502479399,-0.9264576332,-0.9262541684\N,-1.6010960469,0.8786537673,0.4 905166476\C,-0.9689747256,-0.268993945,-0.1376631977\H,0.6418633741,-1 .4169184971,-1.504227995\H,-2.4710644227,0.610206583,0.941027515\H,-0. 9710779242,1.2347085061,1.2077978612\H,-1.2857579997,-0.3555874734,-1. 1886571626\H,-1.1987360275,-1.2437420062,0.3341551608\\Version=IA64L-G 03RevC.02\State=1-A\HF=-284.4106992\RMSD=3.961e-09\RMSF=2.629e-05\Dipo le=-1.0889055,-1.1156489,-0.3408772\PG=C01 [X(C2H5N1O2)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 3 minutes 22.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 09:10:25 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4913.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9328. 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 ------------------------------------------------- ------------ glycine_3339 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.5510436947,-0.127661371,-0.0816003017 O,0,1.1247559993,0.6015436848,0.6877378038 O,0,1.2502479399,-0.9264576332,-0.9262541684 N,0,-1.6010960469,0.8786537673,0.4905166476 C,0,-0.9689747256,-0.268993945,-0.1376631977 H,0,0.6418633741,-1.4169184971,-1.504227995 H,0,-2.4710644227,0.610206583,0.941027515 H,0,-0.9710779242,1.2347085061,1.2077978612 H,0,-1.2857579997,-0.3555874734,-1.1886571626 H,0,-1.1987360275,-1.2437420062,0.3341551608 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205308 0.000000 3 O 1.356614 2.226097 0.000000 4 N 2.443705 2.746990 3.660031 0.000000 5 C 1.527604 2.413054 2.445216 1.453025 0.000000 6 H 1.922057 3.018624 0.971976 3.778826 2.404169 7 H 3.274653 3.604741 4.438045 1.015809 2.047643 8 H 2.415668 2.250307 3.762859 1.018916 2.017769 9 H 2.156702 3.201177 2.612676 2.107704 1.101108 10 H 2.116652 2.988096 2.772512 2.165850 1.107040 6 7 8 9 10 6 H 0.000000 7 H 4.447340 0.000000 8 H 4.121625 1.646551 0.000000 9 H 2.223001 2.621691 2.893279 0.000000 10 H 2.607192 2.329000 2.637764 1.765035 0.000000 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552065 0.147126 0.013546 2 8 0 0.520521 1.351468 0.050057 3 8 0 1.736496 -0.509602 -0.065395 4 7 0 -1.879324 0.039681 -0.206672 5 6 0 -0.691816 -0.733965 0.113610 6 1 0 1.584935 -1.467684 -0.127405 7 1 0 -2.678368 -0.286664 0.328956 8 1 0 -1.703796 1.010458 0.048221 9 1 0 -0.588875 -1.585035 -0.577419 10 1 0 -0.676260 -1.162737 1.134124 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1682874 3.9686434 2.9406312 70 basis functions, 105 primitive gaussians, 70 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.4070746497 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) 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) SCF Done: E(RPBE+HF-PBE) = -282.555546314 A.U. after 12 cycles Convg = 0.1752D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 70 NOA= 20 NOB= 20 NVA= 50 NVB= 50 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 = 53.9808 Anisotropy = 79.9968 XX= -33.5020 YX= 6.0472 ZX= 9.3567 XY= 13.3382 YY= 89.0418 ZY= -1.7771 XZ= 9.5377 YZ= -3.9285 ZZ= 106.4027 Eigenvalues: -34.9219 89.5523 107.3120 2 O Isotropic = -65.5691 Anisotropy = 634.2855 XX= -220.8708 YX= 109.0936 ZX= 38.5342 XY= 80.7014 YY= -330.4414 ZY= -22.9022 XZ= 40.1197 YZ= 14.6482 ZZ= 354.6048 Eigenvalues: -385.9662 -168.0291 357.2879 3 O Isotropic = 156.1261 Anisotropy = 151.1833 XX= 250.4175 YX= -7.0782 ZX= -3.7164 XY= -74.9974 YY= -2.9858 ZY= -6.5083 XZ= 4.0331 YZ= -1.5743 ZZ= 220.9464 Eigenvalues: -9.5343 220.9975 256.9149 4 N Isotropic = 260.6318 Anisotropy = 56.1073 XX= 285.8039 YX= 7.4652 ZX= -4.7223 XY= 26.5542 YY= 273.4556 ZY= -8.8639 XZ= 10.2537 YZ= -15.4966 ZZ= 222.6359 Eigenvalues: 219.1943 264.6644 298.0366 5 C Isotropic = 163.7291 Anisotropy = 39.5112 XX= 188.2723 YX= -12.8760 ZX= 5.5965 XY= -2.6086 YY= 151.2409 ZY= 2.9344 XZ= 1.8883 YZ= 3.3923 ZZ= 151.6741 Eigenvalues: 146.6346 154.4828 190.0699 6 H Isotropic = 26.8014 Anisotropy = 6.9721 XX= 27.2732 YX= -0.2450 ZX= -0.6040 XY= -4.5298 YY= 29.8952 ZY= 0.8429 XZ= -0.4001 YZ= 1.0691 ZZ= 23.2358 Eigenvalues: 23.0931 25.8616 31.4495 7 H Isotropic = 32.4439 Anisotropy = 17.2615 XX= 40.5725 YX= 3.8968 ZX= -5.8425 XY= 2.5476 YY= 30.3431 ZY= -3.0692 XZ= -6.2630 YZ= -2.1826 ZZ= 26.4160 Eigenvalues: 23.8606 29.5194 43.9516 8 H Isotropic = 31.1253 Anisotropy = 14.4460 XX= 29.7901 YX= 0.3998 ZX= -0.1403 XY= 2.0554 YY= 40.3670 ZY= 2.0722 XZ= -0.9044 YZ= 2.2429 ZZ= 23.2188 Eigenvalues: 22.8859 29.7340 40.7560 9 H Isotropic = 28.7762 Anisotropy = 8.1891 XX= 28.4393 YX= -2.3559 ZX= -0.5421 XY= -2.0483 YY= 30.6798 ZY= 4.4509 XZ= 1.1309 YZ= 4.5054 ZZ= 27.2094 Eigenvalues: 23.6524 28.4406 34.2356 10 H Isotropic = 28.7277 Anisotropy = 8.2746 XX= 28.0681 YX= -1.5591 ZX= 1.2777 XY= -1.6932 YY= 27.0603 ZY= -4.0300 XZ= -0.3709 YZ= -4.9663 ZZ= 31.0546 Eigenvalues: 23.8305 28.1085 34.2440 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16892 -19.11524 -14.29720 -10.31686 -10.22911 Alpha occ. eigenvalues -- -1.14821 -1.06953 -0.92050 -0.73836 -0.63583 Alpha occ. eigenvalues -- -0.55741 -0.50882 -0.48187 -0.46062 -0.42887 Alpha occ. eigenvalues -- -0.41670 -0.38121 -0.32387 -0.28820 -0.23779 Alpha virt. eigenvalues -- 0.01789 0.08489 0.12328 0.17133 0.18014 Alpha virt. eigenvalues -- 0.19827 0.25486 0.27261 0.36877 0.43218 Alpha virt. eigenvalues -- 0.70057 0.72418 0.75201 0.77356 0.82921 Alpha virt. eigenvalues -- 0.85454 0.94106 0.99580 1.01343 1.02356 Alpha virt. eigenvalues -- 1.06932 1.22912 1.24453 1.26972 1.38035 Alpha virt. eigenvalues -- 1.44893 1.54341 1.58890 1.60501 1.70762 Alpha virt. eigenvalues -- 1.73658 1.95760 1.97449 1.98376 2.05928 Alpha virt. eigenvalues -- 2.12289 2.15139 2.19603 2.23147 2.34852 Alpha virt. eigenvalues -- 2.40597 2.49211 2.55065 2.69368 2.77097 Alpha virt. eigenvalues -- 2.78253 2.93604 2.97692 3.14826 3.39456 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.664453 2 O -0.472207 3 O -0.460917 4 N -0.515196 5 C -0.237549 6 H 0.279142 7 H 0.195828 8 H 0.210901 9 H 0.168161 10 H 0.167384 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.664453 2 O -0.472207 3 O -0.181774 4 N -0.108468 5 C 0.097996 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 416.9551 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1033 Y= -3.7086 Z= 1.5057 Tot= 4.1519 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C2H5N1O2\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\glycine_3339\\0,1\C,0 ,0.5510436947,-0.127661371,-0.0816003017\O,0,1.1247559993,0.6015436848 ,0.6877378038\O,0,1.2502479399,-0.9264576332,-0.9262541684\N,0,-1.6010 960469,0.8786537673,0.4905166476\C,0,-0.9689747256,-0.268993945,-0.137 6631977\H,0,0.6418633741,-1.4169184971,-1.504227995\H,0,-2.4710644227, 0.610206583,0.941027515\H,0,-0.9710779242,1.2347085061,1.2077978612\H, 0,-1.2857579997,-0.3555874734,-1.1886571626\H,0,-1.1987360275,-1.24374 20062,0.3341551608\\Version=IA64L-G03RevC.02\State=1-A\HF=-282.5555463 \RMSD=1.752e-09\Dipole=-1.1218968,-1.1441221,-0.3170989\PG=C01 [X(C2H5 N1O2)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 09:10:36 2007.